seq
stringlengths 9
7.18k
| smiles
stringlengths 1
1.98k
| affinity_uM
float32 0
1M
| neg_log10_affinity_M
float32 0
15
| smiles_can
stringlengths 1
2.02k
| affinity
float32 -4.17
5.45
|
|---|---|---|---|---|---|
YQPTPEDRFTFGLWTVGWQGRDPFGDATRPALDPVETVQRLAELGAHGVTFHDDDLIPFGSSDTERESHIKRFRQALDATGMTVPMATTNLFTHPVFKDGGFTANDRDVRRYALRKTIRNIDLAVELGAKTYVAWGGREGAESGAAKDVRVALDRMKEAFDLLGEYVTSQGYDTRFAIEPKPNEPRGDILLPTVGHALAFIERLERPELYGVNPEVGHEQMAGLNFPHGIAQALWAGKLFHIDLNGQSGIKYDQDLRFGAGDLRAAFWLVDLLESAGYEGPRHFDFKPPRTEDIDGVWASAAGCMRNYLILKERAAAFRADPEVQEALRASRLDELAQPTAADGVQELLADRTAFEDFDVDAAAARGMAFERLDQLAMDHLLGAR
|
OC[C@H]([C@@H](C(=O)NO)O)O
| 0.1 | 7 |
O=C(NO)[C@@H](O)[C@H](O)CO
| 0.316664 |
GYTVAVVGATGAVGAQMIKMLEESTLPIDKIRYLASARSAGKSLKFKDQDITIEETTETAFEGVDIALFSAGSSTSAKYAPYAVKAGVVVVDNTSYFRQNPDVPLVVPEVNAHALDAHNGIIACPNCSTIQMMVALEPVRQKWGLDRIIVSTYQAVSGAGMGAILETQRELREVLNDGVKPCDLHAEILPSGGDKKHYPIAFNALPQIDVFTDNDYTYEEMKMTKETKKIMEDDSIAVSATCVRIPVLSAHSESVYIETKEVAPIEEVKAAIAAFPGAVLEDDVAHQIYPQAINAVGSRDTFVGRIRKDLDAEKGIHMWVVSDNLLKGAAWNSVQIAETLHERGLVRPTAELKFELK
|
O[C@@H]1[C@H](O)[C@H](O[C@H]1N1C=CC=C(C1)C(=O)N)CO[P@](=O)(O[P@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)OP(=O)(O)O)n1cnc2c1ncnc2N)O)O
| 6 | 5.221849 |
NC(=O)C1=CC=CN([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C1
| -0.823271 |
GYTVAVVGATGAVGAQMIKMLEESTLPIDKIRYLASARSAGKSLKFKDQDITIEETTETAFEGVDIALFSAGSSTSAKYAPYAVKAGVVVVDNTSYFRQNPDVPLVVPEVNAHALDAHNGIIACPNCSTIQMMVALEPVRQKWGLDRIIVSTYQAVSGAGMGAILETQRELREVLNDGVKPCDLHAEILPSGGDKKHYPIAFNALPQIDVFTDNDYTYEEMKMTKETKKIMEDDSIAVSATCVRIPVLSAHSESVYIETKEVAPIEEVKAAIAAFPGAVLEDDVAHQIYPQAINAVGSRDTFVGRIRKDLDAEKGIHMWVVSDNLLKGAAWNSVQIAETLHERGLVR
|
O[C@@H]1[C@H](O)[C@H](O[C@H]1N1C=CC=C(C1)C(=O)N)CO[P@@](=O)(O[P@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)OP(=O)(O)O)n1cnc2c1ncnc2N)O)O
| 6 | 5.221849 |
NC(=O)C1=CC=CN([C@@H]2O[C@H](CO[P@](=O)(O)O[P@@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C1
| -0.823271 |
LEMRIGHGFDVHAFGGEGPIIIGGVRIPYEKGLLAHSDGDVALHALTDALLGAAALGDIGKLFPDTDPAFKGADSRELLREAWRRIQAKGYTLGNVDVTIIAQAPKMLPHIPQMRVFIAEDLGCHMDDVNVKATTTEKLGFTGRGEGIACEAVALLIKA
|
O[C@@H]1[C@@H](CO[P@](=O)(O[P@@](=O)(OCCNS(=O)(=O)c2cccc3c2cccc3N(C)C)O)O)O[C@H]([C@@H]1O)n1ccc(nc1=O)N
| 1,507.5 | 2.821743 |
CN(C)c1cccc2c(S(=O)(=O)NCCO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]3O[C@@H](n4ccc(N)nc4=O)[C@H](O)[C@@H]3O)cccc12
| -2.361929 |
KTSCPIKINQFEGHFMKLQADSNYLLSKEYEELKDVGRNQSCDIALLPENRGKNRYNNILPYDATRVKLSSDYINASYIPGNNFRREYIVTQGPLPGTKDDFWKMVWEQNVHNIVMVTQCVEKGRVKCDHYWPADQDSLYYGDLILQMLSESVLPEWTIREFKICGEHRLIRHFHYTVWPDHGVPETTQSLIQFVRTVRDYINRSPGAGPTVVHCSAGVGRTGTFIALDRILQQLDSKDSVDIYGAVHDLRLHRVHMVQTECQYVYLHQCVRDVLRAR
|
COC(=O)C(C(=O)OC)(Cc1ccccc1)Cc1ccc(cc1)NS(O)(O)O
| 0.28 | 6.552842 |
COC(=O)C(Cc1ccccc1)(Cc1ccc(NS(O)(O)O)cc1)C(=O)OC
| 0.03 |
KTSCPIKINQFEGHFMKLQADSNYLLSKEYEELKDVGRNQSCDIALLPENRGKNRYNNILPYDATRVKLSGGSDYINASYIPGNNFRREYIVTQGPLPGTKDDFWKMVWEQNVHNIVMVTQCVEKGRVKCDHYWPADQDSLYYGDLILQMLSESVLPEWTIREFKICGEEQLDAHRLIRHFHYTVWPDHGVPETTQSLIQFVRTVRDYINRSPGAGPTVVHCSAGVGRTGTFIALDRILQQLDSKDSVDIYGAVHDLRLHRVHMVQTECQYVYLHQCVRDVLRARKLR
|
CCOC(=O)C(C(=O)OCC)(Cc1ccc(cc1)NS(O)(O)O)CCNC(=O)OC(C)(C)C
| 0.09 | 7.045757 |
CCOC(=O)C(CCNC(=O)OC(C)(C)C)(Cc1ccc(NS(O)(O)O)cc1)C(=O)OCC
| 0.345998 |
KTSCPIKINQFEGHFMKLQADSNYLLSKEYEELKDVGRNQSCDIALLPENRGKNRYNNILPYDATRVKLSNSDYINASYIPGNNFRREYIVTQGPLPGTKDDFWKMVWEQNVHNIVMVTQCVEKGRVKCDHYWPADQDSLYYGDLILQMLSESVLPEWTIREFKICGEHRLIRHFHYTVWPDHGVPETTQSLIQFVRTVRDYINRSPGAGPTVVHCSAGVGRTGTFIALDRILQQLDSKDSVDIYGAVHDLRLHRVHMVQTECQYVYLHQCVRDVLRARK
|
Cc1onc(n1)C(c1noc(n1)C)(Cc1ccccc1)Cc1ccc(cc1)NS(O)(O)O
| 0.07 | 7.154902 |
Cc1nc(C(Cc2ccccc2)(Cc2ccc(NS(O)(O)O)cc2)c2noc(C)n2)no1
| 0.415968 |
STATISVDGKSAEMPVLSGTLGPDVIDIRKLPAQLGVFTFDPGYGETAACNSKITFIDGDKGVLLHRGYPIAQLAENASYEEVIYLLLNGELPNKAQYDTFTNTLTNHTLLHEQIRNFFNGFRRDAHPMAILCGTVGALSAFYPANRDLAAMRLIAKIPTIAAWAYKYTQGEAFIYPRNDLNYAENFLSMMFARMSEPYKVNPVLARAMNRILILHADHEQNASTSTVRLAGSTGANPFACIAAGIAALWGPAHGGANEAVLKMLARIGKKENIPAFIAQVKDKNSGVKLMGFGHRVYKNFDPRAKIMQQTCHEVLTELGIKDDPLLDLAVELEKIALSDDYFVQRKLYPNVDFYSGIILKAMGIPTSMFTVLFAVARTTGWVSQWKEMIEEPGQRISRPRQLYIGAPQRDYVPLAKR
|
OC(=O)CC(=O)C(=O)O
| 21.1 | 4.675717 |
O=C(O)CC(=O)C(=O)O
| -1.173385 |
MRVLIVKTSSMGDVLHTLPALTDAQQAIPGIKFDWVVEEGFAQIPSWHAAVERVIPVAIRRWRKAWFSAPIKAERKAFREALQAKNYDAVIDAQGLVKSAALVTRLAHGVKHGMDWQTAREPLASLFYNRKHHIAKQQHAVERTRELFAKSLGYSKPQTQGDYAIAQHFLTNLPTDAGEYAVFLHATTRDDKHWPEEHWRELIGLLADSGIRIKLPWGAPHEEERAKRLAEGFAYVEVLPKMSLEGVARVLAGAKFVVSVDTGLSHLTAALDRPNITVYGPTDPGLIGGYGKNQMVCRAPGNELSQLTANAVKQFIEENAEK
|
OC[C@@H]([C@H]1O[C@@H](O[P@@](=O)(O[P@](=O)(OC[C@H]2O[C@H]([C@@H]([C@@H]2O)O)n2cnc3c2ncnc3N)O)O)[C@@H]([C@H]([C@@H]1O)O)F)O
| 30 | 4.522879 |
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@@](=O)(O)O[C@@H]2O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@H]2F)[C@@H](O)[C@H]1O
| -1.271366 |
LSPAVQTFWKWLQEEGVITAKTPVKASVVTEGLGLVALKDISRNDVILQVPKRLWINPDAVAASEIGRVCSELKPWLSVILFLIRERSREDSVWKHYFGILPQETDSTIYWSEEELQELQGSQLLKTTVSVKEYVKNECLKLEQEIILPNKRLFPDPVTLDDFFWAFGILRSRAFSRLRNENLVVVPMADLINHSAGVTTEDHAYEVKGAAGLFSWDYLFSLKSPLSVKAGEQVYIQYDLNKSNAELALDYGFIEPNENRHAYTLTLEISESDPFFDDKLDVAESNGFAQTAYFDIFYNRTLPPGLLPYLRLVALGGTDAFLLESLFRDTIWGHLELSVSRDNEELLCKAVREACKSALAGYHTTIEQDRELKEGNLDSRLAIAVGIREGEKMVLQQIDGIFEQKELELDQLEYYQERRLKDLGLCGENGDILENLYF
|
C[S@H](C[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)CC[C@@H](C(=O)O)N
| 0.29 | 6.537602 |
C[S@@H](CC[C@H](N)C(=O)O)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
| 0.02023 |
MKMKEFLDLLNESRLTVTLTGAGISTPSGIPDFNVFDIDFFYSHPEEFYRFAKEGIFPMLQAKPNLAHVLLAKLEEKGLIEAVITQNIDRLHQRAGSKKVIELHGNVEEYYCVRCEKKYTVEDVIKKLESSDVPLCDDCNSLIRPNIVFFGENLPQDALREAIGLSSRASLMIVLGSSLVVYPAAELPLITVRSGGKLVIVNLGETPFDDIATLKYNMDVVEFARRVMEEGGIS
|
NCCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C=O)CCSC)CC(C)C)CCCCNC(=O)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCCCN)N)CCC(=O)N)CO)CO)CCCN=C(N)N)Cc1[nH]cnc1
| 4.3 | 5.366531 |
CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCNC(C)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@@H](N)CCCCN)[C@@H](C)O)C(=O)N[C@H](C=O)Cc1ccccc1
| -0.730518 |
LSPAVQTFWKWLQEEGVITAKTPVKASVVTEGLGLVALKDISRNDVILQVPKRLWINPDAVAASEIGRVCSELKPWLSVILFLIRERSREDSVWKHYFGILPQETDSTIYWSEEELQELQGSQLLKTTVSVKEYVKNECLKLEQEIILPNKRLFPDPVTLDDFFWAFGILRSRAFSRLNLVVVPMADLINHSAGVTTEDHAYEVYLFSLKSPLSVKAGEQVYIQYDLNKSNAELALDYGFIEPNENRHAYTLTLEISESDPFFDDKLDVAESNGFAQTAYFDIFYNRTLPPGLLPYLRLVALGGTDAFLLESLFRDTIWGHLELSVSRDNEELLCKAVREACKSALAGYHTTIEQDRELKEGNLDSRLAIAVGIREGEKMVLQQIDGIFEQKELELDQLEYYQERRLKDLGLCGENGDILENLY
|
CN(C[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)CC[C@@H](C(=O)O)N
| 1,000 | 3 |
CN(CC[C@H](N)C(=O)O)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
| -2.247652 |
MKMKEFLDLLNESRLTVTLTGAGISTPSGIPDFYSQNVFDIDFFYSHPEEFYRFAKEGIFPMLQAKPNLAHVLLAKLEEKGLIEAVITQNIDRLHQRAGSKKVIELHGNVEEYYCVRCEKKYTVEDVIKKLESSDVPLCDDCNSLIRPNIVFFGENLPQDALREAIGLSSRASLMIVLGSSLVVYPAAELPLITVRSGGKLVIVNLGETPFDDIATLKYNMDVVEFARRVMEEGGI
|
O=C[C@H](C(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1[nH]cnc1)N)C)CCCCNC(=O)C)CCCN=C(N)N
| 9.2 | 5.036212 |
CC(=O)NCCCC[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C=O)C(C)C
| -0.942279 |
LSPAVQTFWKWLQEEGVITAKTPVKASVVTEGLGLVALKDISRNDVILQVPKRLWINPDAVAASEIGRVCSELKPWLSVILFLIRERSREDSVWKHYFGILPQETDSTIYWSEEELQELQGSQLLKTTVSVKEYVKNECLKLEQEIILPNKRLFPDPVTLDDFFWAFGILRSRAFSRLRNENLVVVPMADLINHSAGVTTEDHAYEVKGAAGLFSWDYLFSLKSPLSVKAGEQVYIQYDLNKSNAELALDYGFIEPNENRHAYTLTLEISESDPFFDDKLDVAESNGFAQTAYFDIFYNRTLPPGLLPYLRLVALGGTDAFLLESLFRDTIWGHLELSVSRDNEELLCKAVREACKSALAGYHTTIEQDRELKEGNLDSRLAIAVGIREGEKMVLQQIDGIFEQKELELDQLEYYQERRLKDLGLCGENGDILENLYF
|
N[C@H](C[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)CC[C@@H](C(=O)O)N
| 4.2 | 5.376751 |
Nc1ncnc2c1ncn2[C@@H]1O[C@H](C[C@@H](N)CC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O
| -0.723967 |
EETRELQSLAAAVVPSAQTLKITDFSFSDFELSDLETALCTIRMFTDLNLVQNFQMKHEVLCRWILSVKKNYRKNVAYHNWRHAFNTAQCMFAALKAGKIQNKLTDLEILALLIAALSHDLDHRGVNNSYIQRSEHPLAQLYCHSIMEHHHFDQCLMILNSPGNQILSGLSIEEYKTTLKIIKQAILATDLALYIKRRGEFFELIRKNQFNLEDPHQKELFLAMLMTACDLSAITKPWPIQQRIAELVATEFFDQGDRERKELNIEPTDLMNREKKNKIPSMQVGFIDAICLQLYEALTHVSEDCFPLLDGCRKNRQKWQALAEQQ
|
CCCc1nn(c2c1[nH]c(nc2=O)c1cc(ccc1OCC)S(=O)(=O)N1CCN(CC1)C)C
| 0.0024 | 8.619789 |
CCCc1nn(C)c2c(=O)nc(-c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3OCC)[nH]c12
| 1.355076 |
EETRELQSLAAAVVPSAQTLKITDFSFSDFELSDLETALCTIRMFTDLNLVQNFQMKHEVLCRWILSVKKNYRKNVAYHNWRHAFNTAQCMFAALKAGKIQNKLTDLEILALLIAALSHDLDHRGVNNSYIQRSEHPLAQLYCHSIMEHHHFDQCLMILNSPGNQILSGLSIEEYKTTLKIIKQAILATDLALYIKRRGEFFELIRKNQFNLEDPHQKELFLAMLMTACDLSAITKPWPIQQRIAELVATEFFDQGDRERKELNIEPTDLMNREKKNKIPSMQVGFIDAICLQLYEALTHVSEDCFPLLDGCRKNRQKWQALAEQQ
|
COc1ccc(cc1)c1oc2c(CC=C(C)C)c(O)cc(c2c(=O)c1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O
| 1.7 | 5.769551 |
COc1ccc(-c2oc3c(CC=C(C)C)c(O)cc(O)c3c(=O)c2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)cc1
| -0.472151 |
KPDEQGLQQILQLLKESQSPDTTIQRTVQQKPDFNNYLIFVLTKLKSEDEPTRSLSGLILKNNVKFQNFPNGVTDFIKSECLNNIGDSSPLIRATVGILITTIASKGELQNWPDLLPKLCSLLDSEDYNTCEGAFGALQKICEDSAEILDSDVLDRPLNIMIPKFLQFFKHSSPKIRSHAVACVNQFIISRTQALMLHIDSFIENLFALAGDEEPEVRKNVCRALVMLLEVRMDRLLPHMHNIVEYMLQRTQDQDENVALEACEFWLTLAEQPICKDVLVRHLPKLIPVLVNGMKYSDIDIILLKTISDWNLRKCSAAALDVLANVYRDELLPHILPLLKELLFHHEWVVKESGILVLGAIAEGCMQGMIPYLPELIPHLIQCLSDKKALVRSITCWTLSRYAHWVVSQPPDTYLKPLMTELLKRILDSNKRVQEAACSAFATLEEEACTELVPYLAYILDTLVFAFSKYQHKNLLILYDAIGTLADSVGHHLNKPEYIQMLMPPLIQKWNMLKDEDKDLFPLLECLSSVATALQSGFLPYCEPVYQRCVNLVQKTLAQAMLNNAQPDQYEAPDKDFMIVALDLLSGLAEGLGGNIEQLVARSNILTLMYQCMQDKMPEVRQSSFALLGDLTKACFQHVKPCIADFMPILGTNLNPEFISVCNNATWAIGEISIQMGIEMQPYIPMVLHQLVEIINRPNTPKTLLENTAITIGRLGYVCPQEVAPMLQQFIRPWCTSLRNIRDNEEKDSAFRGICTMISVNPSGVIQDFIFFCDAVASWINPKDDLRDMFCKILHGFKNQVGDENWRRFSDQFPLPLKERLAAFYGV
|
CSCC[C@@H](C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(cc1)O)C=O)CO)CO)CCCN=C(N)N)Cc1ccccc1)CC(=O)N)C)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)N)N)CC(=O)N)CCC(=O)N)CO)CO)CC(=O)N)Cc1ccccc1
| 0.042 | 7.376751 |
CSCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CC(N)=O)C(=O)N[C@@H](C)C(=O)NCC(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@H](C=O)Cc1ccc(O)cc1
| 0.558191 |
LSPYLQEVAKRRTFAIISHPDAGKTTITEKVLLFGQITTSVMQFPYHDCLVNLLDTPGHEDFSEDTYRTLTAVDCCLMVIDAAKGVEDRTRKLMEVTRLRDTPILTFMNKLDRDIRDPMELLDEVENELKIGCAPITWPIGCGKLFKGVYHLYKDETYLYQSGKGHTIQEVRIVKGLNNPDLDAAVGEDLAQQLRDELELVKGASNEFDKELFLAGEITPVFFGTALGNFGVDHMLDGLVEWAPAPMPRQTDTRTVEASEDKFTGFVFKIQANMDPKHRDRVAFMRVVSGKYEKGMKLRQVRTAKDVVISDALTFMAVEEAYPGDILGLHNHGTIQIGDTFTQGEMMKFTGIPNFAPELFRRIRLKDPKQLLKGLVQLSEEGAVQVFRPISNNDLIVGAVGVLQFDVVVARLKSEYNVEAVYESVNVATARWVECADAKKFEEFKRKNESQLALDGGDNLAYIATSMVNLRLAQERYPDVQFHQTREH
|
O[C@@H]1[C@@H](CO[P@](=O)(OP(=O)(O)O)O)O[C@H]([C@@H]1O)n1cnc2c1[nH]c(N)nc2=O
| 0.0056 | 8.251812 |
Nc1nc(=O)c2ncn([C@@H]3O[C@H](CO[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1
| 1.119174 |
HKIPVEADFLYAYSTAPGYYSWRNSKDGSWFIQSLCAMLKQYADKLEFMHILTRVNRKVATEFESFSFDATFHAKKQIPCIVSMLTKELYFYHH
|
OC[C@@H](NC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C)CC(=O)O)CCC(=O)O)CC(=O)O
| 0.0013 | 8.886057 |
CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@H](CO)CC(=O)O)C(C)C
| 1.525775 |
NSYKMDYPEMGLCIIINNKNFHKSTGMTSRSGTDVDAANLRETFRNLKYEVRNKNDLTREEIVELMRDVSKEDHSKRSSFVCVLLSHGEEGIIFGTNGPVDLKKITNFFRGDRCRSLTGKPKLFIIQACRGTELDCGIET
|
OC[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)[C@H](C(C)C)NC(=O)C)CC(=O)O)C)CC(=O)O
| 0.0065 | 8.187087 |
CC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@H](CO)CC(=O)O)C(C)C)C(C)C
| 1.07768 |
PVKPNYALKFTLAGHTKAVSSVKFSPNGEWLASSSADKLIKIWGAYDGKFEKTISGHKLGISDVAWSSDSNLLVSASDDKTLKIWDVSSGKCLKTLKGHSNYVFCCNFNPQSNLIVSGSFDESVRIWDVKTGKCLKTLPAHSDPVSAVHFNRDGSLIVSSSYDGLCRIWDTASGQCLKTLIDDDNPPVSFVKFSPNGKYILAATLDNTLKLWDYSKGKCLKTYTGHKNEKYCIFANFSVTGGKWIVSGSEDNLVYIWNLQTKEIVQKLQGHTDVVISTACHPTENIIASAALENDKTIKLWKSDC
|
NCCCC[C@@H](C(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H](NC(=O)[C@@H](N)C)CCCN=C(N)N)CCCCNC)CCC(=O)N)C)CCCN=C(N)N
| 8.7 | 5.060481 |
CNCCCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)N)[C@@H](C)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)O)[C@@H](C)O
| -0.926721 |
TPVKPNYALKFTLAGHTKAVSSVKFSPNGEWLASSSADKLIKIWGAYDGKFEKTISGHKLGISDVAWSSDSNLLVSASDDKTLKIWDVSSGKCLKTLKGHSNYVFCCNFNPQSNLIVSGSFDESVRIWDVKTGKCLKTLPAHSDPVSAVHFNRDGSLIVSSSYDGLCRIWDTASGQCLKTLIDDDNPPVSFVKFSPNGKYILAATLDNTLKLWDYSKGKCLKTYTGHKNEKYCIFANFSVTGGKWIVSGSEDNLVYIWNLQTKEIVQKLQGHTDVVISTACHPTENIIASAALENDKTIKLWKSDC
|
CNCCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C=O)C)[C@H](O)C)CCC(=O)N)NC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H](NC(=O)[C@@H](N)C)CCCN=C(N)N
| 8.7 | 5.060481 |
CNCCCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)N)[C@@H](C)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@H](C=O)CCCN=C(N)N)[C@@H](C)O
| -0.926721 |
VKPNYALKFTLAGHTKAVSSVKFSPNGEWLASSSADKLIKIWGAYDGKFEKTISGHKLGISDVAWSSDSNLLVSASDDKTLKIWDVSSGKCLKTLKGHSNYVFCCNFNPQSNLIVSGSFDESVRIWDVKTGKCLKTLPAHSDPVSAVHFNRDGSLIVSSSYDGLCRIWDTASGQCLKTLIDDDNPPVSFVKFSPNGKYILAATLDNTLKLWDYSKGKCLKTYTGHKNEKYCIFANFSVTGGKWIVSGSEDNLVYIWNLQTKEIVQKLQGHTDVVISTACHPTENIIASAALENDKTIKLWKSDC
|
O=C[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H](NC(=O)[C@@H](N)C)CCCN=C(N)N)CCCCN(C)C)CCC(=O)N)C)CCCN=C(N)N
| 1.02 | 5.9914 |
C[C@H](N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@H](C=O)CCCN=C(N)N)[C@@H](C)O)[C@@H](C)O
| -0.329928 |
TGLLDGKRILVSGIITDSSIAFHIARVAQEQGAQLVLTGFDRLRLIQRITDRLPAKAPLLELDVQNEEHLASLAGRVTEAIGAGNKLDGVVHSIGFMPQTGMGINPFFDAPYADVSKGIHISAYSYASMAKALLPIMNPGGSIVGMDFDPSRAMPAYNWMTVAKSALESVNRFVAREAGKYGVRSNLVAAGPIRTLAMSAIVGGALGEEAGAQIQLLEEGWDQRAPIGWNMKDATPVAKTVCALLSDWLPATTGDIIYADGGAHTQLL
|
O=C([C@H]1CC(=O)N(C1)C1CCCCC1)Nc1ccccc1
| 10.66 | 4.972243 |
O=C(Nc1ccccc1)[C@H]1CC(=O)N(C2CCCCC2)C1
| -0.983288 |
TGLLDGKRILVSGIITDSSIAFHIARVAQEQGAQLVLTGFDRLRLIQRITDRLPAKAPLLELDVQNEEHLASLAGRVTEAIGAGNKLDGVVHSIGFMPQTGMGINPFFDAPYADVSKGIHISAYSYASMAKALLPIMNPGGSIVGMDFDPSRAMPAYNWMTVAKSALESVNRFVAREAGKYGVRSNLVAAGPIRTLAMSAIVGGALGEEAGAQIQLLEEGWDQRAPIGWNMKDATPVAKTVCALLSDWLPATTGDIIYADGGAHTQLL
|
O=C([C@H]1CC(=O)N(C1)C1CCCCC1)Nc1cccc(c1)Br
| 0.89 | 6.05061 |
O=C(Nc1cccc(Br)c1)[C@H]1CC(=O)N(C2CCCCC2)C1
| -0.29197 |
TGLLDGKRILVSGIITDSSIAFHIARVAQEQGAQLVLTGFDRLRLIQRITDRLPAKAPLLELDVQNEEHLASLAGRVTEAIGAGNKLDGVVHSIGFMPQTGMGINPFFDAPYADVSKGIHISAYSYASMAKALLPIMNPGGSIVGMDFDPSRAMPAYNWMTVAKSALESVNRFVAREAGKYGVRSNLVAAGPIRTLAMSAIVGGALGEEAGAQIQLLEEGWDQRAPIGWNMKDATPVAKTVCALLSDWLPATTGDIIYADGGAHTQLL
|
O=C([C@H]1CC(=O)N(C1)C1CCCCC1)Nc1cc(Cl)cc(c1)Cl
| 0.39 | 6.408936 |
O=C(Nc1cc(Cl)cc(Cl)c1)[C@H]1CC(=O)N(C2CCCCC2)C1
| -0.062255 |
TGLLDGKRILVSGIITDSSIAFHIARVAQEQGAQLVLTGFDRLRLIQRITDRLPAKAPLLELDVQNEEHLASLAGRVTEAIGAGNKLDGVVHSIGFMPQTGMGINPFFDAPYADVSKGIHISAYSYASMAKALLPIMNPGGSIVGMDFDPSRAMPAYNWMTVAKSALESVNRFVAREAGKYGVRSNLVAAGPIRTLAMSAIVGGALGEEAGAQIQLLEEGWDQRAPIGWNMKDATPVAKTVCALLSDWLPATTGDIIYADGGAHTQLL
|
O=C([C@H]1CC(=O)N(C1)C1CCCCC1)Nc1cc(Cl)ccc1C
| 0.97 | 6.013228 |
Cc1ccc(Cl)cc1NC(=O)[C@H]1CC(=O)N(C2CCCCC2)C1
| -0.315935 |
TGLLDGKRILVSGIITDSSIAFHIARVAQEQGAQLVLTGFDRLRLIQRITDRLPAKAPLLELDVQNEEHLASLAGRVTEAIGAGNKLDGVVHSIGFMPQTGMGINPFFDAPYADVSKGIHISAYSYASMAKALLPIMNPGGSIVGMDFDPSRAMPAYNWMTVAKSALESVNRFVAREAGKYGVRSNLVAAGPIRTLAMSAIVGGALGEEAGAQIQLLEEGWDQRAPIGWNMKDATPVAKTVCALLSDWLPATTGDIIYADGGAHTQLL
|
O=C([C@H]1CC(=O)N(C1)C1CCCCC1)Nc1cccc(c1C)Cl
| 23.120001 | 4.636012 |
Cc1c(Cl)cccc1NC(=O)[C@H]1CC(=O)N(C2CCCCC2)C1
| -1.198839 |
SALFEPYTLKDVTLRNRIAIPPMCQYMAEDGMINDWHHVHLAGLARGGAGLLVVEATAVAPEGRITPGCAGIWSDAHAQAFVPVVQAIKAAGSVPGIQIAHAGRKASANRPWEGDDHIAADDTRGWETIAPSAIAFGAHLPKVPREMTLDDIARVKQDFVDAARRARDAGFEWIELHFAHGYLGQSFFSEHSNKRTDAYGGSFDNRSRFLLETLAAVREVWPENLPLTARFGVLEYDGRDEQTLEESIELARRFKAGGLDLLSVSVGFTIPDTNIPWGPAFMGPIAERVRREAKLPVTSAWGFGTPQLAEAALQANQLDLVSVGRAHLADPHWAYFAAKELGVEKASWTLPAPYAHWLE
|
O=c1ccc2c(o1)c(O)ccc2
| 2.5 | 5.60206 |
O=c1ccc2cccc(O)c2o1
| -0.579526 |
SALFEPYTLKDVTLRNRIAIPPMCQYMAEDGMINDWHHVHLAGLARGGAGLLVVEATAVAPEGRITPGCAGIWSDAHAQAFVPVVQAIKAAGSVPGIQIAHAGRKASANRPWEGDDHIAADDTRGWETIAPSAIAFGAHLPKVPREMTLDDIARVKQDFVDAARRARDAGFEWIELHFAHGYLGQSFFSEHSNKRTDAYGGSFDNRSRFLLETLAAVREVWPENLPLTARFGVLEYDGRDEQTLEESIELARRFKAGGLDLLSVSVGFTIPDTNIPWGPAFMGPIAERVRREAKLPVTSAWGFGTPQLAEAALQANQLDLVSVGRAHLADPHWAYFAAKELGVEKASWTLPAPYAHWLE
|
O=c1ccc2c(o1)cccc2
| 5 | 5.30103 |
O=c1ccc2ccccc2o1
| -0.77251 |
DNNFYSVEIGDSTFTVLKRYQNLKPIGSGAQGIVCAAYDAILERNVAIKKLSRPFQNQTHAKRAYRELVLMKCVNHKNIIGLLNVFTPQKSLEEFQDVYIVMELMDANLCQVIQMELDHERMSYLLYQMLCGIKHLHSAGIIHRDLKPSNIVVKSDCTLKILDFGLARTAGTSFMMEPEVVTRYYRAPEVILGMGYKENVDLWSVGCIMGEMVCHKILFPGRDYIDQWNKVIEQLGTPCPEFMKKLQPTVRTYVENRPKYAGYSFEKLFPDVLFPADSEHNKLKASQARDLLSKMLVIDASKRISVDEALQHPYINVWYDPSEAEAPPPKIPDKQLDEREHTIEEWKELIYKEVMDLE
|
CCOc1nc(ccc1C#N)C(=O)NCc1cc(OC)ccc1OC
| 0.23 | 6.638272 |
CCOc1nc(C(=O)NCc2cc(OC)ccc2OC)ccc1C#N
| 0.084768 |
VKPNYALKFTLAGHTKAVSSVKFSPNGEWLASSSADKLIKIWGAYDGKFEKTISGHKLGISDVAWSSDSNLLVSASDDKTLKIWDVSSGKCLKTLKGHSNYVFCCNFNPQSNLIVSGSFDESVRIWDVKTGKCLKTLPAHSDPVSAVHFNRDGSLIVSSSYDGLCRIWDTASGQCLKTLIDDDNPPVSFVKFSPNGKYILAATLDNTLKLWDYSKGKCLKTYTGHKNEKYCIFANFSVTGGKWIVSGSEDNLVYIWNLQTKEIVQKLQGHTDVVISTACHPTENIIASAALENDKTIKLWKSDC
|
O=C[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H](NC(=O)[C@@H](N)C)CCCN=C(N)N)CC)CCC(=O)N
| 115 | 3.939302 |
CC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)N)[C@@H](C)O)C(=O)N[C@H](C=O)CCC(N)=O
| -1.645485 |
IVEGSDAEIGMSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPWDKNFTENDLLVRIGKHSRTRYERNIEKISMLEKIYIHPRYNWRENLDRDIALMKLKKPVAFSDYIHPVCLPDRETAASLLQAGYKGRVTGWGNLKETPSVLQVVNLPIVERPVCKDSTRIRITDNMFCAGYKPDEGKRGDACEGDSGGPFVMKSPFNNRWYQMGIVSWGEGCDRDGKYGFYTHVFRLKKWIQKVIDQFGE
|
O=C(Nc1cccc(c1)C(=O)Nc1cc(ccc1C)C(=O)Nc1ccc(c2c1c(cc(c2)S(O)(O)O)S(O)(O)O)S(O)(O)O)Nc1cccc(c1)C(=O)Nc1cc(ccc1C)C(=O)Nc1ccc(c2c1c(cc(c2)S(O)(O)O)S(O)(O)O)S(O)(O)O
| 20 | 4.69897 |
Cc1ccc(C(=O)Nc2ccc(S(O)(O)O)c3cc(S(O)(O)O)cc(S(O)(O)O)c23)cc1NC(=O)c1cccc(NC(=O)Nc2cccc(C(=O)Nc3cc(C(=O)Nc4ccc(S(O)(O)O)c5cc(S(O)(O)O)cc(S(O)(O)O)c45)ccc3C)c2)c1
| -1.158478 |
SRQRKLEALIRDPRSPINVESLLDGLNSLVLDLDFPALRKNKNIDNFLNRYEKIVKKIRGLQMKAEDYDVVKVIGRGAFGEVQLVRHKASQKVYAMKLLSKFEMIKRSDSAFFWEERDIMAFANSPWVVQLFCAFQDDKYLYMVMEYMPGGDLVNLMSNYDVPEKWAKFYTAEVVLALDAIHSMGLIHRDVKPDNMLLDKHGHLKLADFGTCMKMDETGMVHCDTAVGTPDYISPEVLKSQGGDGYYGRECDWWSVGVFLFEMLVGDTPFYADSLVGTYSKIMDHKNSLCFPEDAEISKHAKNLICAFLTDREVRLGRNGVEEIKQHPFFKNDQWNWDNIRETAAPVVPELSSDIDSSNFDDIEIPKAFVGNQLPFIGFTYYR
|
C[C@H]([C@@H]1CC[C@H](CC1)C(=O)Nc1ccncc1)N
| 0.3 | 6.522879 |
C[C@@H](N)[C@H]1CC[C@H](C(=O)Nc2ccncc2)CC1
| 0.010792 |
EKILIFGHQNPDTDTICSAIAYADLKNKLGFNAEPVRLGQVNGETQYALDYFKQESPRLVETAANEVNGVILVDHNERQQSIKDIEEVQVLEVIDHHRIANFETAEPLYYRAEPVGCTATILNKMYKENNVKIEKEIAGLMLSAIISDSLLFKSPTCTDQDVAAAKELAEIAGVDAEEYGLNMLKAGADLSKKTVEELISLDAKEFTLGSKKVEIAQVNTVDIEDVKKRQAELEAVISKVVAEKNLDLFLLVITDILENDSLALAIGNEAAKVEKAFNVTLENNTALLKGVVSRKKQVVPVLTDAMA
|
[MgH2]
| 60 | 4.221849 |
[MgH2]
| -1.46435 |
PQITLWKRPLVTIKIGGQLKEALLDTGADDTVIEEMSLPGRWKPKMIGGIGGFIKVRQYDQIIIEIAGHKAIGTVLVGPTPVNIIGRNLLTQIGATLNF
|
OCc1ccc(cc1)S(=O)(=O)N(C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@H]1C[C@@H]2[C@H](C1)CCO2)O)CC(C)C
| 0.000005 | 11.346787 |
CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@@H]1C[C@@H]2CCO[C@@H]2C1)S(=O)(=O)c1ccc(CO)cc1
| 3.103297 |
EVPLPQLRAYTVDASWLQPMAPLQIADHTWQIGTEDLTALLVQTPDGAVLLDGGMPQMASHLLDNMKARGVTPRDLRLILLSHAHADHAGPVAELKRRTGAKVAANAESAVLLARGGSDDLHFGDGITYPPANADRIVMDGEVITVGGIVFTAHFMAGHTPGSTAWTWTDTRNGKPVRIAYADSLSAPGYQLQGNPRYPHLIEDYRRSFATVRALPCDVLLTPHPGASNWDYAAGARAGAKALTCKAYADAAEQKFDGQLAKETAG
|
Cc1ccccc1c1n[nH]c(=S)n1N
| 15 | 4.823909 |
Cc1ccccc1-c1n[nH]c(=S)n1N
| -1.078382 |
PTYPKYLLSPETIEALRKPTFDVWLWEPNEMLSCLEHMYHDLGLVRDFSINPVTLRRWLFCVHDNYRNNPFHNFRHCFCVAQMMYSMVWLCSLQEKFSQTDILILMTAAICHDLDHPGYNNTYQINARTELAVRYNDISPLENHHCAVAFQILAEPECNIFSNIPPDGFKQIRQGMITLILATDMARHAEIMDSFKEKMENFDYSNEEHMTLLKMILIKCCDISNEVRPMEVAEPWVDCLLEEYFMQSDREKSEGLPVAPFMDRDKVTKATAQIGFIKFVLIPMFETVTKLFPMVEEIMLQPLWESRDRYEELKRIDDAMKELQKK
|
CC(CN1C(=O)N(C)C(=O)C2=NC=N[C@H]12)C
| 400 | 3.39794 |
CC(C)CN1C(=O)N(C)C(=O)C2=NC=N[C@@H]21
| -1.992541 |
PTYPKYLLSPETIEALRKPTFDVWLWEPNEMLSCLEHMYHDLGLVRDFSINPVTLRRWLFCVHDNYRNNPFHNFRHCFCVAQMMYSMVWLCSLQEKFSQTDILILMTAAICHDLDHPGYNNTYQINARTELAVRYNDISPLENHHCAVAFQILAEPECNIFSNIPPDGFKQIRQGMITLILATDMARHAEIMDSFKEKMENFDYSNEEHMTLLKMILIKCCDISNEVRPMEVAEPWVDCLLEEYFMQSDREKSEGLPVAPFMDRDKVTKATAQIGFIKFVLIPMFETVTKLFPMVEEIMLQPLWESRDRYEELKRIDDAMKELQKK
|
CC(CN1C(=O)N(C)C(=O)C2=NC=N[C@@H]12)C
| 400 | 3.39794 |
CC(C)CN1C(=O)N(C)C(=O)C2=NC=N[C@H]21
| -1.992541 |
SSFKAADLQLEMTQKPHKKPGPGEPLVFGKTFTDHMLMVEWNDKGWGQPRIQPFQNLTLHPASSSLHYSLQLFEGMKAFKGKDQQVRLFRPWLNMDRMLRSAMRLCLPSFDKLELLECIRRLIEVDKDWVPDAAGTSLYVRPVLIGNEPSLGVSQPRRALLFVILCPVGAYFPGGSVTPVSLLADPAFIRAWVGGVGNYKLGGNYGPTVLVQQEALKRGCEQVLWLYGPDHQLTEVGTMNIFVYWTHEDGVLELVTPPLNGVILPGVVRQSLLDMAQTWGEFRVVERTITMKQLLRALEEGRVREVFGSGTAAQVAPVHRILYKDRNLHIPTMENGPELILRFQKELKEIQYGIRAHEWMFPV
|
O[C@@H](C(=O)O)CC(C)C
| 6,100 | 2.21467 |
CC(C)C[C@@H](O)C(=O)O
| -2.75111 |
QPLSGYPWFHGMLSRLKAAQLVLEGGTGSHGVFLVRQSETRRGECVLTFNFQGKAKHLRLSLNAAGQCRVQHLHFQSIFDMLEHFRVHPIPLESGGSSDVVLVSYVPS
|
O=C[C@@H](NC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H]([C@H](O)C)N)CC(=O)O)Cc1ccc(cc1)OP(=O)(O)O)CCC(=O)O)CC(C)C)CC(C)C)CCC(=O)O
| 0.55 | 6.259637 |
CC(C)C[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C=O)CCC(=O)O)[C@@H](C)O
| -0.157967 |
QPLSGYPWFHGMLSRLKAAQLVLEGGTGSHGVFLVRQSETRRGECVLTFNFQGKAKHLRLSLNAAGQCRVQHLHFQSIFDMLEHFRVHPIPLESGGSSDVVLVSYVPS
|
O=C[C@@H](NC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)N)Cc1ccc(cc1)OP(=O)(O)O)CCC(=O)O)CC(C)C)CC(C)C)CCC(=O)O
| 0.55 | 6.259637 |
CC(C)C[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C=O)CCC(=O)O)[C@@H](C)O
| -0.157967 |
KDILKANKRLADKNRKLLNKHGVVAFDFMGAIGSGKTLLIEKLIDNLKDKYKIACIAGDVIAKFDAERMEKHGAKVVPLNTGKECHLDAHLVGHALEDLNLDEIDLLFIENVGNLICPADFDLGTHKRIVVISTTEGDDTIEKHPGIMKTADLIVINKIDLADAVGADIKKMENDAKRINPDAEVVLLSLKTMEGFDKVLEFIEKSVKEVK
|
O[C@@H]1[C@@H](CO[P@@](=O)(O[P@](=O)(O[P@](=O)(S)O)O)O)O[C@H]([C@@H]1O)n1cnc2c1[nH]c(N)nc2=O
| 3.4 | 5.468521 |
Nc1nc(=O)c2ncn([C@@H]3O[C@H](CO[P@](=O)(O)O[P@@](=O)(O)O[P@@](=O)(O)S)[C@@H](O)[C@H]3O)c2[nH]1
| -0.665135 |
KDILKANKRLADKNRKLLNKHGVVAFDFMGAIGSGKTLLIEKLIDNLKDKYKIACIAGDVIAKFDAERMEKHGAKVVPLNTGKECHLDAHLVGHALEDLNLDEIDLLFIENVGNLICPADFDLGTHKRIVVISTTEGDDTIEKHPGIMKTADLIVINKIDLADAVGADIKKMENDAKRINPDAEVVLLSLKTMEGFDKVLEFIEKSVKEVK
|
O[C@@H]1[C@@H](CO[P@@](=O)(O[P@@](=O)(O[P@](=O)(S)O)O)O)O[C@H]([C@@H]1O)n1cnc2c1[nH]c(N)nc2=O
| 3.4 | 5.468521 |
Nc1nc(=O)c2ncn([C@@H]3O[C@H](CO[P@](=O)(O)O[P@](=O)(O)O[P@@](=O)(O)S)[C@@H](O)[C@H]3O)c2[nH]1
| -0.665135 |
TRKTYTLTDYLKNTYRLKLYSLRWISDHEYLYKQENNILVFNAEYGNSSVFLENSTFDEFGHSINDYSISPDGQFILLEYNYVKQWRHSYTASYDIYDLNKRQLITEERIPNNTQWVTWSPVGHKLAYVWNNDIYVKIEPNLPSYRITWTGKEDIIYNGITDWVYEEEVFSAYSALWWSPNGTFLAYAQFNDTEVPLIEYSFYSDESLQYPKTVRVPYPKAGAVNPTVKFFVVNTDSLSSVTNATSIQITAPASMLIGDHYLCDVTWATQERISLQWLRRIQNYSVMDICDYDESSGRWNCLVARQHIEMSTTGWVGRFRPSEPHFTLDGNSFYKIISNEEGYRHICYFQIDKKDCTFITKGTWEVIGIEALTSDYLYYISNEYKGMPGGRNLYKIQLSDYTKVTCLSCELNPERCQYYSVSFSKEAKYYQLRCSGPGLPLYTLHSSVNDKGLRVLEDNSALDKMLQNVQMPSKKLDFIILNETKFWYQMILPPHFDKSKKYPLLLDVYAGPCSQKADTVFRLNWATYLASTENIIVASFDGRGSGYQGDKIMHAINRRLGTFEVEDQIEAARQFSKMGFVDNKRIAIWGWSYGGYVTSMVLGSGSGVFKCGIAVAPVSRWEYYDSVYTERYMGLPTPEDNLDHYRNSTVMSRAENFKQVEYLLIHGTADDNVHFQQSAQISKALVDVGVDFQAMWYTDEDHGIASSTAHQHIYTHMSHFIKQCFSLP
|
N[C@H](C(=O)n1cccc1)[C@@H](c1onc(n1)c1ccc(cc1)S(=O)(=O)C)C
| 0.122 | 6.91364 |
C[C@H](c1nc(-c2ccc(S(C)(=O)=O)cc2)no1)[C@H](N)C(=O)n1cccc1
| 0.2613 |
QKVFGITGPVSTVGATAAENKLNDSLIQELKKEGSFETEQETANRVQVLKILQELAQRFVYEVSKKKNMSDGMARDAGGKIFTYGSYRLGVHGPGSDIDTLVVVPKHVTREDFFTVFDSLLRERKELDEIAPVPDAFVPIIKIKFSGISIDLICARLDQPQVPLSLTLSDKNLLRNLDEKDLRALNGTRVTDEILELVPKPNVFRIALRAIKLWAQRRAVYANIFGFPGGVAWAMLVARICQLYPNACSAVILNRFFIILSEWNWPQPVILKPIEDGPLQVRVWNPKIYAQDRSHRMPVITPAYPSMCATHNITESTKKVILQEFVRGVQITNDIFSNKKSWANLFEKNDFFFRYKFYLEITAYTRGSDEQHLKWSGLVESKVRLLVMKLEVLAGIKIAHPFTKPFESSYCCPTEDDYEMIQDKYGSHKTETALNALKPKAYLSTMYIGLDFNKEKVDIHIPCTEFVNLCRSFNEDYGDHKVFNLALRFVKGYDLPDEVFDENEKRPS
|
OC(=O)C(CC(=O)O)(CC(=O)O)O
| 20,000 | 1.69897 |
O=C(O)CC(O)(CC(=O)O)C(=O)O
| -3.081714 |
RVPKGLKSPPEPWGWPLLGHVLTLGKNPHLALSRMSQRYGDVLQIRIGSTPVLVLSRLDTIRQALVRQGDDFKGRPDLYTSTLITDGQSLTFSTDSGPVWAARRRLAQNALNTFSIASDPASSSSCYLEEHVSKEAKALISRLQELMAGPGHFDPYNQVVVSVANVIGAMCFGQHFPESSDEMLSLVKNTHEFVETASSGNPLDFFPILRYLPNPALQRFKAFNQRFLWFLQKTVQEHYQDFDKNSVRDITGALFKHSKKGPRASGNLIPQEKIVNLVNDIFGAGFDTVTTAISWSLMYLVTKPEIQRKIQKELDTVIGRERRPRLSDRPQLPYLEAFILETFRHSSFLPFTIPHSTTRDTTLNGFYIPKKCCVFVNQWQVNHDPELWEDPSEFRPERFLTADGTAINKPLSEKMMLFGMGKRRCIGEVLAKWEIFLFLAILLQQLEFSVPPGVKVDLTPIYGLTMKHARCEHVQARRFS
|
O=c1cc(oc2c1ccc1c2cccc1)c1ccccc1
| 0.025 | 7.60206 |
O=c1cc(-c2ccccc2)oc2c1ccc1ccccc12
| 0.702632 |
GAMDPNYDKWEMERTDITMKHKLGGGQYGEVYEGVWKKYSLTVAVKTLKEDTMEVEEFLKEAAVMKEIKHPNLVQLLGVCTREPPFYIITEFMTYGNLLDYLRECNRQEVNAVVLLYMATQISSAMEYLEKKNFIHRDLAARNCLVGENHLVKVADFGLSRLMTGDTYTAHAGAKFPIKWTAPESLAYNKFSIKSDVWAFGVLLWEIATYGMSPYPGIDLSQVYELLEKDYRMERPEGCPEKVYELMRACWQWNPSDRPSFAEIHQAFETMFQE
|
NC1=N[C@@H]2C(=CN(C(=O)N2C)c2cc(ccc2C)NC(=O)c2cccc(c2)C(F)(F)F)C=N1
| 0.008 | 8.09691 |
Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1N1C=C2C=NC(N)=N[C@H]2N(C)C1=O
| 1.01987 |
SFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLFSLQLCGASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVQDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTLDMEDCGYN
|
CCC[C@H](S(=O)(=O)C[C@H](C(=O)N[C@H]([C@@H](CNCc1cccc(c1)OC)O)Cc1ccccc1)NC(=O)OCc1ccccc1)/C=C/C
| 0.112 | 6.950782 |
C/C=C/[C@H](CCC)S(=O)(=O)C[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(OC)c1
| 0.285111 |
EVNSCDYWRHCAVDGFLCSCCGGTTTTCPPGSTPSPISWIGTCHNPHDGKDYLISYHDCCGKTACGRCQCNTQTRERPGYEFFLHNDVNWCMANENSTFHCTTSVLVGL
|
NCc1ccc(cc1)N(=O)=O
| 4.29 | 5.367543 |
NCc1ccc([N+](=O)[O-])cc1
| -0.72987 |
EVNSCDYWRHCAVDGFLCSCCGGTTTTCPPGSTPSPISWIGTCHNPHDGKDYLISYHDCCGKTACGRCQCNTQTRERPGYEFFLHNDVNWCMANENSTFHCTTSVLVGLA
|
NCc1ccc(cc1)OC
| 40.299999 | 4.394695 |
COc1ccc(CN)cc1
| -1.353542 |
DVVMTQTPLSLPVSLGDQASISCRSSQSLVHSNGNTYLHWYLQKPGQSPNLLIYKVSNRFSGVPDRFSGSGSGTDFTLKISRVEAEDLGVYFCSQSTHVPFTFGSGTKLEIKRADAAPTVSIFPPSSEQLTSGGASVVCFLNNFYPKDINVKWKIDGSERQNGVLNSWTDQDSKDSTYSMSSTLTLTKDEYERHNSYTCEATHKTSTSPIVKSFNRNEC
|
NCC(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NCC(=O)O)CC(C)C)CC(=O)O)CCC(=O)O)CCC(=O)O
| 0.42 | 6.376751 |
CC(C)C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)CN)C(=O)N1CCC[C@H]1C(=O)NCC(=O)O
| -0.082888 |
SHMSPLRVGSRVEVIGKGHRGTVAYVGMTLFATGKWVGVILDEAKGKNDGTVQGRKYFTCDEGHGIFVRQSQIQVF
|
OC(=O)CC[C@@H](C(=O)N[C@H](C(=O)O)Cc1ccc(cc1)O)NC(=O)[C@H](CCC(=O)O)N
| 0.17 | 6.769551 |
N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
| 0.168928 |
SFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLFSLQLCGAEVLASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTLDMEDCGYNI
|
CCCCCS(=O)(=O)C[C@H](C(=O)N[C@H]([C@@H](CNCc1cccc(c1)CC)O)Cc1cc(F)cc(c1)F)NC(=O)c1cccnc1
| 0.0075 | 8.124939 |
CCCCCS(=O)(=O)C[C@@H](NC(=O)c1cccnc1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(CC)c1
| 1.037838 |
VDAFLGTWKLVDSKNFDDYMKSLGVGFATRQVASMTKPTTIIEKNGDILTLKTHSTFKNTEISFKLGVEFDETTADDRKVKSIVTLDGGKLVHLQKWDGQETTLVRELIDGKLILTLTHGTAVCTRTYEKE
|
CCCCCCCCCCCCCCCC(=O)O
| 2.6 | 5.585027 |
CCCCCCCCCCCCCCCC(=O)O
| -0.590446 |
SEYQLVVNAVRKLQESGFYWSAVTGGEANLLLSAEPAGTFLIRDSSDQRHFFTLSVKTQSGTKNLRIQCEGGSFSLQSDPRSTQPVPRFDCVLKLVHHYMPPQAYYIYKIPLVLSRPLSSN
|
OC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CO)CC1=NC=NC1)C(C)C)C(C)C)[C@H](O)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@H](O)C)NC(=O)[C@H](CO)N)CCC(=O)O)Cc1ccc(cc1)OP(=O)(O)O
| 0.07 | 7.154902 |
CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CO)[C@@H](C)O)C(C)C)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CC1=NC=NC1)C(=O)N[C@@H](CO)C(=O)O
| 0.415968 |
NKQFAVIGLGRFGGSIVKELHRMGHEVLAVDINEEKVNAYASYATHAVIANATEENELLSLGIRNFEYVIVAIGANIQASTLTTLLLKELDIPNIWVKAQNYYHHKVLEKIGADRIIHPEKDMGVKIAQSLSDENVLNY
|
O[C@@H]1[C@@H](CO[P@](=O)(OP(=O)(O)O)O)O[C@H]([C@@H]1O)n1cnc2c1ncnc2N
| 0.02 | 7.69897 |
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
| 0.764759 |
NKQFAVIGLGRFGGSIVKELHRMGHEVLAVDINEEKVNAYASYATHAVIANATEENELLSLGIRNFEYVIVAIGANIQASTLTTLLLKELDIPNIWVKAQNYYHHKVLEKIGADRIIHPEKDMGVKIAQSLSDEN
|
O[C@@H]1[C@@H](CO[P@](=O)(O[P@](=O)(OP(=O)(O)O)O)O)O[C@H]([C@@H]1O)n1cnc2c1ncnc2N
| 0.02 | 7.69897 |
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
| 0.764759 |
GSHSMRYFYTSVSRPGRGEPRFIAVGYVDDTQFVRFDSDAASQRMEPRAPWIEQEGPEYWDQETRNVKAQSQTDRVDLGTLRGYYNQSEDGSHTIQIMYGCDVGPDGRFLRGYRQDAYDGKDYIALNEDLRSWTAADMAAQITKRKWEAAHAAEQQRAYLEGRCVEWLRRYLENGKETLQRTDPPKTHMTHHPISDHEATLRCWALGFYPAEITLTWQRDGEDQTQDTELVETRPAGDGTFQKWAAVVVPSGEEQRYTCHVQHEGLPKPLTLRW
|
CSCC[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)CCCCN)Cc1ccc(cc1)O)Cc1ccccc1)CCCN=C(N)N)C)NC(=O)[C@H]([C@H](CC)C)NC(=O)[C@@H](N)C
| 0.031 | 7.508638 |
CC[C@H](C)[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](CCSC)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)O
| 0.642741 |
SDLPAGWMRVQDTSGTYYWHIPTGTTQWEPPGR
|
O=C[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H]1C=CCN1C(=O)[C@@H]1CCCN1)CC(C)C
| 116 | 3.935542 |
CC(C)C[C@@H](C=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H]1C=CCN1C(=O)[C@@H]1CCCN1
| -1.647895 |
HHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK
|
Fc1cc(cc(c1N)Cl)S(=O)(=O)NC1=NN[C@@H](S1)S(=O)(=O)N
| 0.0003 | 9.522879 |
Nc1c(F)cc(S(=O)(=O)NC2=NN[C@H](S(N)(=O)=O)S2)cc1Cl
| 1.934028 |
AVPFVEDWDLVQTLGEGAYGEVQLAVNRVTEEAVAVKIVDMKNIKKEICINKMLNHENVVKFYGHRREGNIQYLFLEYCSGGELFDRIEPDIGMPEPDAQRFFHQLMAGVVYLHGIGITHRDIKPENLLLDERDNLKISDFGLATVFRYNNRERLLNKMCGTLPYVAPELLKRREFHAEPVDVWSCGIVLTAMLAGELPWDQPSDSCQEYSDWKEKKTYLNPWKKIDSAPLALLHKILVENPSARITIPDIKKDRWYNKPLKKGAKRPRVTS
|
OC[C@@H]1N=NN=C1C1=C[C@@H]2C(=C(N=N2)C2=N[C@@H]3C(=C2)C=C(C=C3)CN2CCCCC2)C=C1
| 0.0003 | 9.522879 |
OC[C@@H]1N=NN=C1C1=C[C@H]2N=NC(C3=N[C@H]4C=CC(CN5CCCCC5)=CC4=C3)=C2C=C1
| 1.934028 |
MQLRFARLSEHATAPTRRAAGYDLYSAYDYTIPPMEKAVVKTDIQIALPSGCYGRVAPRSGLAAKHFIDVGAGVIDEDYRGNVGVVLFNFGKEKFEVKKGDRIAQLICERIFYPEIEEVQALDDTERGSGGFGSTGKN
|
O[C@H]1C[C@@H](O[C@@H]1CO[P@](=O)(N[P@](=O)(OP(=O)(O)O)O)O)n1ccc(=O)[nH]c1=O
| 4.4 | 5.356547 |
O=c1ccn([C@H]2C[C@H](O)[C@@H](CO[P@@](=O)(O)N[P@@](=O)(O)OP(=O)(O)O)O2)c(=O)[nH]1
| -0.736919 |
DYSLTMQSSVTVQEGMCVHVRCSFSYPVDSDPVHGYWFRAGNDISWKAPVATNNPAWAVQEETRDRFHLLGDPQTKNCTLSIRDARMSDAGRYFFRMEKGNIKWNYKYDQLSVNVT
|
OC[C@H]([C@H]([C@@H]1O[C@H](C[C@@H]([C@H]1NC(=O)C)O)C(=O)O)O)O
| 260 | 3.585027 |
CC(=O)N[C@@H]1[C@@H](O)C[C@H](C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO
| -1.872603 |
DYSLTMQSSVTVQEGMCVHVRCSFSYPVDSDPVHGYWFRAGNDISWKAPVATNNPAWAVQEETRDRFHLLGDPQTKNCTLSIRDARMSDAGRYFFRMEKGNIKWNYKYDQLSVNVT
|
CC[Si](C)(C)C
| 260 | 3.585027 |
CC[Si](C)(C)C
| -1.872603 |
MMKKIDVKILDPRVGKEFPLPTYATSGSAGLDLRACLNDAVELAPGDTTLVPTGLAIHIADPSLAAMMLPRSGLGHKHGIVLGNLVGLIDSDYQGQLMISVWNRGQDSFTIQPGERIAQMIFVPVVQAEFNLVEDFD
|
O[C@H]1C[C@@H](O[C@@H]1CO[P@](=O)(CP(=O)(O)O)O)n1ccc(=O)[nH]c1=O
| 283 | 3.548213 |
O=c1ccn([C@H]2C[C@H](O)[C@@H](CO[P@@](=O)(O)CP(=O)(O)O)O2)c(=O)[nH]1
| -1.896204 |
DTVLTQSPASLAVSLGQRATISCRASESVDYYGKSFMNWFQQKPGQPPKLLIYAASNQGSGVPARFSGSGSGTDFSLHIHPMEEDDSAMYFCQQSKEVPWTFGGGTKLEIKRADAAPTVSIFPPSSEQLTSGGASVVCFLNNFYPKDINVKWKIDGSERQNGVLNSWTDQDSKDSTYSMSSTLTLTKDEYERHNSYTCEATHKTSTSPIVKSFNR
|
NCCCC[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)C)NC(=O)[C@H](CC1=c2ccccc2=NC1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCSC)N)CO)CC(C)C)CCCN=C(N)N
| 0.005 | 8.30103 |
CSCC[C@H](N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC1=c2ccccc2=NC1)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O
| 1.150727 |
DVQLVESGGGLVQPGGSRKLSCAASGFTFMRFGMHWVRQAPEKGLEWVAYISSGSSTIYYADTVKGRFTISRDNPKNTLFLQMTSLRSEDTALYYCARSGGIERYDGTYYVMDYWGQGTSVTVSSAKTTPPSVYPLAPGSAAQTNSMVTLGCLVKGYFPEPVTVTWNSGSLSSGVHTFPAVLQSDLYTLSSSVTVPSSPRPSETVTCNVAHPASSTKVDKKIVP
|
NCCCC[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)C)NC(=O)[C@H](CC1=CN=C2[C@H]1C=CC=C2)NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCSC)N)CO)CC(C)C)CCCN=C(N)N
| 0.005 | 8.30103 |
CSCC[C@H](N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC1=CN=C2C=CC=C[C@@H]12)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O
| 1.150727 |
MEHHHHHHMPVFHTRTIESILEPVAQQISHLVIMHEEKAIPDLTAPVAAVQAAVSNLVRVGKETVQTTEDQILKRDMPPAFIKVENACTKLVQAAQMLQSDPYSVPARDYLIDGSRGILSGTSDLLLTFDEAEVRKIIRVCKGILEYLTVAEVVETMEDLVTYTKNLGPGMTKMAKMIDERQQELTHQEHRVMLVNSMNTVKELLPVLISAMKIFVTTKNSKNQGIEEALKNRNFTVEKMSAEINEIIRVLQLTSWDEDAW
|
NCCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H]([C@H](O)C)C=O)CC(=O)O)CC(=O)O)[C@H](CC)C)CCCCN)CO)CC(C)C)C(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@H](CC)C)NC(=O)[C@@H](N)C)Cc1ccc(cc1)O)CCC(=O)O)CCCCN)C)CCCCN)CCC(=O)O)CO)CO)C)CC(C)C)CO
| 0.00661 | 8.179798 |
CC[C@H](C)[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C=O)[C@@H](C)O)[C@@H](C)CC)C(C)C)C(C)C
| 1.073008 |
KKWFSEFSIMWPGQAFSLKIKKILYETKSKYQNVLVFESTTYGKVLVLDGVIQLTEKDEFAYHEMMTHVPMTVSKEPKNVLVVGGGDGGIIRELCKYKSVENIDICEIDETVIEVSKIYFKNISCGYEDKRVNVFIEDASKFLENVTNTYDVIIVDSSFNQNFYEKIYNALKPNGYCVAQCESLWIHVGTIKNMIGYAKKLFKKVEYANISIPTYPCGCIGILCCSKTDTGLTKPNKKLESKEFADLKYYNYENHSAAFKLPAFLLKEIENI
|
CSC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N
| 159 | 3.798603 |
CSC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
| -1.735684 |
PKPFEVHESGAYLHGTKAELKVGDRLVPGRESNFEAGRIMNHIYITQTLDAAVWGAELAAGEGRGRIFIVEPEGAIEDDPNVTDKKLPGNPTRSYRTREPVWIVGELTDWVGHPPEQLAAMRQGLEELRRKGLAVIYD
|
CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C2=O)c2c(O)c(/C=N/N4CCN(CC4)C)c(c(c2c(c3C)O)O)NC(=O)/C(=C\C=C\[C@@H]([C@@H]([C@H]([C@H]([C@H]([C@@H]([C@@H]1C)OC(=O)C)C)O)C)O)C)/C
| 1,245 | 2.904831 |
CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C
| -2.308663 |
HHSYTWTGALITPCAAEESKLPINALSNSLLRHHNMVYATTSRSAGLRQKKVTFDRLQVLDDHYRDVLKEMKAKASTVKAKLLSVEEACKLTPPHSAKSKFGYGAKDVRNLSSKAVNHIHSVWKDLLEDTVTPIDTTIMAKNEVFCVQRKPARLIVFPDLGVRVCEKMALYDVVSTLPQVVMGSSYGFQYSPGQRVEFLVNTWKSKKNPMGFSYDTRCFDSTVTENDIRVEESIYQCCDLAPEARQAIKSLTERLYIGGPLTNSKGQNCGYRRCRASGVLTTSCGNTLTCYLKASAACRAAKLQDCTMLVNGDDLVVICESAGVQEDAASLRAFTEAMTRYSAPPGDPPQPEYDLELITSCSSNVSVAHDASGKRVYYLTRDPTTPLARAAWETARHTPVNSWLGNIIMYAPTLWARMILMTHFFSILLAQEQLEKALDCQIYGACYSIEPLDLPQIIERLHGLSAFSLHSYSPGEINRVASCLRKLGVPPLRVWRHRARSVRARLLSQGGRAATCGKYLFNWAVKTKLKLTPIPAASQLDLSGWFVAGYSGGDIYHSL
|
Cc1ccc(cc1)S(=O)(=O)NC1=NC(=O)[C@H](S1)Cc1ccc(o1)C
| 2 | 5.69897 |
Cc1ccc(S(=O)(=O)NC2=NC(=O)[C@@H](Cc3ccc(C)o3)S2)cc1
| -0.517399 |
IPPGLTELLQGYTVEVLRQQPPDLVDFAVEYFTRLREAR
|
NCCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C=O)CS)CCC(=O)N)C)CCSC)C(C)C)CC(=O)O)CO)C(C)C)[C@H](CC)C)CCSC)NC(=O)[C@@H](NC(=O)[C@H]([C@H](CC)C)NC(=O)[C@@H](NC(=O)[C@H](CC1=CN=C2[C@@H]1C=CC=C2)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)/C(=C/CC(=O)O)/NC[C@@H](N)C)CC(C)C)C)C)C
| 0.002 | 8.69897 |
CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC1=CN=C2C=CC=C[C@H]12)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)/C(=C/CC(=O)O)NC[C@H](C)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCSC)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CCSC)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C=O)CS)C(C)C)C(C)C)[C@@H](C)CC
| 1.405838 |
SHIQIPPGLTELLQGYTVEVLRQQPPDLVDFAVEYFTRLREAR
|
CSCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C=O)CS)C)C)CCSC)C(C)C)CC(=O)O)CO)C(C)C)[C@H](CC)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@H](CC)C)NC(=O)[C@@H](NC(=O)[C@H](CC1=CN=C2[C@@H]1C=CC=C2)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC[C@@H](N)C)CC(C)C)C)C)C)CCCCN
| 0.002 | 8.69897 |
CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC1=CN=C2C=CC=C[C@H]12)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC[C@H](C)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCSC)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CCSC)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CS)C(=O)N[C@H](C=O)CCCCN)C(C)C)C(C)C)[C@@H](C)CC
| 1.405838 |
LAKDAWEIPRESLRLEVKLGGCFGEVWMGTWNGTTRVAIKTLKPFLQEAQVMKKLRHEKLVQLYAVVSPIYIVTEYMSKGCLLDFLKGEMGKYLRLPQLVDMAAQIASGMAYVERMNYVHRDLRAANILVGENLVCKVADFGPIKWTAPEAALYGRFTIKSDVWSFGILLTELTTKGRVPYPGMVNREVLDQVERGYRMPCPPECPESLHDLMCQCWRKDPEERPTFEYLQAFLEDYFTSTEPQYQPGENL
|
CCC(=O)Nc1ccc2c(c1)c(ncn2)Nc1ccccc1
| 13.563 | 4.867644 |
CCC(=O)Nc1ccc2ncnc(Nc3ccccc3)c2c1
| -1.050344 |
ESADLRALAKHLYDSYIKSFPLTKAKARAILTGKTTDKSPFVIYDMNSLMMGEDKIKFKEVAIRIFQGCQFRSVEAVQEITEYAKSIPGFVNLDLNDQVTLLKYGVHEIIYTMLASLMNKDGVLISEGQGFMTREFLKSLRKPFGDFMEPKFEFAVKFNALELDDSDLAIFIAVIILSGDRPGLLNVKPIEDIQDNLLQALELQLKLNHPESSQLFAKLLQKMTDLRQIVTEHVQLLQVIKKTETDMSLHPLLQEIYKDLY
|
CCCc1c(OCCCn2ccc3c2ccc(c3)OCC(=O)O)ccc2c1ccc(c2)C(=O)c1ccccc1
| 2.21 | 5.655608 |
CCCc1c(OCCCn2ccc3cc(OCC(=O)O)ccc32)ccc2cc(C(=O)c3ccccc3)ccc12
| -0.545198 |
ESADLRALAKHLYDSYIKSFPLTKAKARAILTGKTTDKSPFVIYDMNSLMMGEDKIKFKEVAIRIFQGCQFRSVEAVQEITEYAKSIPGFVNLDLNDQVTLLKYGVHEIIYTMLASLMNKDGVLISEGQGFMTREFLKSLRKPFGDFMEPKFEFAVKFNALELDDSDLAIFIAVIILSGDRPGLLNVKPIEDIQDNLLQALELQLKLNHPESSQLFAKLLQKMTDLRQIVTEHVQLLQVIKKTETDMSLHPLLQEIYKDLY
|
CCCc1c(OCCCn2ccc3c2cccc3OC(C(=O)O)(C)C)ccc2c1ccc(c2)C(=O)c1ccccc1
| 0.21 | 6.677781 |
CCCc1c(OCCCn2ccc3c(OC(C)(C)C(=O)O)cccc32)ccc2cc(C(=O)c3ccccc3)ccc12
| 0.110096 |
GPKFPRVKNWELGSITYDTLCAQSQQDGPCTPRRCLGSLVLPAEQLLSQARDFINQYYSSIKRSGSQAHEERLQEVEAEVASTGTYHLRESELVFGAKQAWRNAPRCVGRIQWGKLQVFDARDCSSAQEMFTYICNHIKYATNRGNLRSAITVFPQRAPGRGDFRIWNSQLVRYAGYRQQDGSVRGDPANVEITELCIQHGWTPGNGRFDVLPLLLQAPDEAPELFVLPPELVLEVPLEHPTLEWFAALGLRWYALPAVSNMLLEIGGLEFSAAPFSGWYMSTEIGTRNLCDPHRYNILEDVAVCMDLDTRTTSSLWKDKAAVEINLAVLHSFQLAKVTIVDHHAATVSFMKHLDNEQKARGGCPADWAWIVPPISGSLTPVFHQEMVNYILSPAFRYQPDPW
|
NCCN(C[C@H](CCCNC(=N)NN(=O)=O)N)O
| 73 | 4.136677 |
N=C(NCCC[C@H](N)CN(O)CCN)N[N+](=O)[O-]
| -1.518952 |
RFLKVKNWETDVVLTDTLHLKSTLETGCTEHICMGSIMLPVRTKDQLFPLAKEFLDQYYSSIKRFGSKAHMDRLEEVNKEIESTSTYQLKDTELIYGAKHAWRNASRCVGRIQWSKLQVFDARDCTTAHGMFNYICNHVKYATNKGNLRSAITIFPQRTDGKHDFRVWNSQLIRYAGYKQPDGSTLGDPANVQFTEICIQQGWKAPRGRFDVLPLLLQANGNDPELFQIPPELVLEVPIRHPKFDWFKDLGLKWYGLPAVSNMLLEIGGLEFSACPFSGWYMGTEIGVRDYCDNSRYNILEEVAKKMDLDMRKTSSLWKDQALVEINIAVLYSFQSDKVTIVDHHSATESFIKHMENEYRCRGGCPADWVWIVPPMSGSITPVFHQEMLNYRLTPSFEYQPDPWNTHVWKG
|
N=C(NN(=O)=O)NCCC[C@@H](C(=O)N([C@H]1CN[C@@H](C1)C(=O)N)O)N
| 0.31 | 6.508638 |
N=C(NCCC[C@H](N)C(=O)N(O)[C@H]1CN[C@H](C(N)=O)C1)N[N+](=O)[O-]
| 0.001662 |
AVPFVEDWDLVQTLGEGAYGEVQLAVNRVTEEAVAVKIVDMKRCPENIKKEICINKMLNHENVVKFYGHRREGNIQYLFLEYCSGGELFDRIEPDIGMPEPDAQRFFHQLMAGVVYLHGIGITHRDIKPENLLLDERDNLKISDFGLATVFRYNNRERLLNKMCGTLPYVAPELLKRREFHAEPVDVWSCGIVLTAMLAGELPWDQPSDSCQEYSDWKEKKTYLNPWKKIDSAPLALLHKILVENPSARITIPDIKKDRWYNKPLKKGAKRP
|
NC[C@@H]1CCN(CC1)CC1=CC=C2C(=CC(=N2)C2=NN=C3[C@@H]2C=CC(=C3)C#N)C1
| 0.012 | 7.920819 |
N#CC1=CC2=NN=C(C3=NC4=CC=C(CN5CCC(CN)CC5)CC4=C3)[C@H]2C=C1
| 0.906981 |
MEFFGESWKKHLSGEFGKPYFIKLMGFVAEERKHYTVYPPPHQVFTWTQMCDIKDVKVVILGQDPYHGPNQAHGLCFSVQRPVPPPPSLENIYKELSTDIEDFVHPGHGDLSGWAKQGVLLLNAVLTVRAHQANSHKERGWEQFTDAVVSWLNQNSNGLVFLLWGSYAQKKGSAIDRKRHHVLQTAHPSPLSVYRGFFGCRHFSKTNELLQKSGKKPIDWKEL
|
O=C1CC(=NC(=O)N1)/C=N/OCCONCc1ccc(cc1)C(=O)O
| 6 | 5.221849 |
O=C1CC(/C=N/OCCONCc2ccc(C(=O)O)cc2)=NC(=O)N1
| -0.823271 |
AVPFVEDWDLVQTLGEGAYGEVQLAVNRVTEEAVAVKIVDMKRCPENIKKEICINKMLNHENVVKFYGHRREGNIQYLFLEYCSGGELFDRIEPDIGMPEPDAQRFFHQLMAGVVYLHGIGITHRDIKPENLLLDERDNLKISDFGLATVFRYNNRERLLNKMCGTLPYVAPELLKRREFHAEPVDVWSCGIVLTAMLAGELPWDQPSDSCQEYSDWKEKKTYLNPWKKIDSAPLALLHKILVENPSARITIPDIKKDRWYNKPLKKGAKRP
|
NC[C@@H]1CCN(CC1)CC1=CC2=CC(=N[C@@H]2C=C1)c1cc2ccccc2[nH]c1=O
| 0.142667 | 6.845677 |
NCC1CCN(CC2=CC3=CC(c4cc5ccccc5[nH]c4=O)=N[C@@H]3C=C2)CC1
| 0.217731 |
AVPFVEDWDLVQTLGEGAYGEVQLAVNRVTEEAVAVKIVDMKNIKKEICINKMLNHENVVKFYGHRREGNIQYLFLEYCSGGELFDRIEPDIGMPEPDAQRFFHQLMAGVVYLHGIGITHRDIKPENLLLDERDNLKISDFGLATVFRYNNRERLLNKMCGTLPYVAPELLKRREFHAEPVDVWSCGIVLTAMLAGELPWDQPSDSCQEYSDWKEKKTYLNPWKKIDSAPLALLHKILVENPSARITIPDIKKDRWYNKPLKKGAKRPRVTS
|
O=c1[nH]c2ccc(cc2cc1C1=N[C@H]2C(=C1)C=C(C=C2)CN1CCCCC1)c1c[nH]nc1
| 0.032767 | 7.484568 |
O=c1[nH]c2ccc(-c3cn[nH]c3)cc2cc1C1=N[C@@H]2C=CC(CN3CCCCC3)=CC2=C1
| 0.62731 |
SLTHRKFGGSGGSPFSGLSSIAVRSGSYLDAIIIDGVHHGGSGGNLSPTFTFGSGEYISNMTIRSGDYIDNISFETNMGRRFGPYGGSGGSANTLSNVKVIQINGSAGDYLDSLDIYYEQY
|
OC[C@H]1O[C@H](O)[C@H]([C@H]([C@@H]1O)O)O
| 88.300003 | 4.054039 |
OC[C@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O
| -1.571929 |
SLTHRKFGGSGGSPFSGLSSIAVRSGSYLDAIIIDGVHHGGSGGNLSPTFTFGSGEYISNMTIRSGDYIDNISFETNMGRRFGPYGGSGGSANTLSNVKVIQINGSAGDYLDSLDIYYEQY
|
OC[C@H]1OC[C@H]([C@H]([C@@H]1O)O)O
| 88.300003 | 4.054039 |
OC[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O
| -1.571929 |
SLTHRKFGGSGGSPFSGLSSIAVRSGSYLDAIIIDGVHHGGSGGNLSPTFTFGSGEYISNMTIRSGDYIDNISFETNMGRRFGPYGGSGGSANTLSNVKVIQINGSAGDYLDSLDIYYEQY
|
OC[C@H]1OC[C@@H]([C@H]([C@@H]1O)O)O
| 394 | 3.404504 |
OC[C@H]1OC[C@H](O)[C@@H](O)[C@@H]1O
| -1.988333 |
DKWEMERTDITMKHKLGGGQYGEVYEGVWKKYSLTVAVKTLKEDTMEVEEFLKEAAVMKEIKHPNLVQLLGVCTREPPFYIITEFMTYGNLLDYLRECNRQEVNAVVLLYMATQISSAMEYLEKKNFIHRDLAARNCLVGENHLVKVADFGLSRLMTGDTYTAHAGAKFPIKWTAPESLAYNKFSIKSDVWAFGVLLWEIATYGMSPYPGIDLSQVYELLEKDYRMERPEGCPEKVYELMRACWQWNPSDRPSFAEIHQAFETMF
|
CCCc1ccc(cc1C(F)(F)F)NC(=O)c1ccccc1NC[C@@H]1C=CC(=O)N=C1
| 0.33 | 6.481486 |
CCCc1ccc(NC(=O)c2ccccc2NC[C@@H]2C=CC(=O)N=C2)cc1C(F)(F)F
| -0.015744 |
KWEMERTDITMKHKLGEVYEGVWKKYSLTVAVKTLKEDTMEVEEFLKEAAVMKEIKHPNLVQLLGVCTREPPFYIITEFMTYGNLLDYLRECNRQEVNAVVLLYMATQISSAMEYLEKKNFIHRDLAARNCLVGENHLVKVADFGLSRLMTGDTYTAHAGAKFPIKWTAPESLAYNKFSIKSDVWAFGVLLWEIATYGMSPYPGIDLSQVYELLEKDYRMERPEGCPEKVYELMRACWQWNPSDRPSFAEIHQAFETMFQES
|
CN[C@@H]1C[C@H]2O[C@]([C@@H]1OC)(C)n1c3ccccc3c3c1c1n2c2CCCCc2c1c1c3C=NC1=O
| 3.425 | 5.46534 |
CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6c(n2c5c31)CCCC6)C(=O)N=C4
| -0.667175 |
VTWRLASSFPKSLDTIFGGAEVLSKMLSEATDGNFQIQVFSAGELVPGLQAADAVTEGTVECCHTVGYYYWGKDPTFALAAAVPFSLSARGINAWHYHGGGIDLYNEFLSQHNIVAFPGGNTGVQMGGWFRREINTVADMQGLKMRVGGFAGKVMERLGVVPQQIAGGDIYPALEKGTIDATEWVGPYDDEKLGFFKVAPYYYYPGWWEGGPTVHFMFNKSAYEGLTPTYQSLLRTACHAADANMLQLYDWKNPTAIKSLVAQGTQLRPFSPEILQACFEAANEVYAEMEASNPAFKKIWDSIKAFRSEHYTWAQIAEYNYDTFMMVQQNAGKL
|
OC(=O)[C@@H](O)C
| 0.27 | 6.568636 |
C[C@H](O)C(=O)O
| 0.040126 |
APKVTWRLASSFPKSLDTIFGGAEVLSKMLSEATDGNFQIQVFSAGELVPGLQAADAVTEGTVECCHTVGYYYWGKDPTFALAAAVPFSLSARGINAWHYHGGGIDLYNEFLSQHNIVAFPGGNTGVQMGGWFRREINTVADMQGLKMRVGGFAGKVMERLGVVPQQIAGGDIYPALEKGTIDATEWVGPYDDEKLGFFKVAPYYYYPGWWEGGPTVHFMFNKSAYEGLTPTYQSLLRTACHAADANMLQLYDWKNPTAIKSLVAQGTQLRPFSPEILQACFEAANEVYAEMEASNPAFKKIWDSIKAFRSEHYTWAQIAEYNYDTFMMVQQNAGKL
|
OC(=O)[C@H](O)C
| 0.27 | 6.568636 |
C[C@@H](O)C(=O)O
| 0.040126 |
FHLGKCPNPPVQENFDVNKYPGRWYEIEKIPTTFENGRCIQANYSLMENGKIKVLNQELRADGTVNQIEGEATPVNLTEPAKLEVKFSWFMPSAPYHILATDYENYALVYSCTSISQSFHVDFAWILARNVALPPETVDSLKNILTSNNIDVKKMTVTDQVNCPKL
|
O=C1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2C(=O)C)C)C
| 1 | 6 |
CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
| -0.324415 |
MSFIPVAEDSDFPIQNLPYGVFSTQSNPKPRIGVAIGDQILDLSVIKHLFTGPALSKHQHVFDETTLNNFMGLGQAAWKEARASLQNLLSASQARLRDDKELRQRAFTSQASATMHLPATIGDYTDFYSSRQHATNVGIMFRGKENALLPNWLHLPVGYHGRASSIVVSGTPIRRPMGQMRPDNSKPPVYGACRLLDMELEMAFFVGPGNRFGEPIPISKAHEHIFGMVLMNDWSARDIQQWEYVPLGPFLGKSFGTTISPWVVPMDALMPFVVPNPKQDPKPLPYLCHSQPYTFDINLSVSLKGEGMSQAATICRSNFKHMYWTMLQQLTHHSVNGCNLRPGDLLASGTISGSDPESFGSMLELSWKGTKAIDVGQGQTRTFLLDGDEVIITGHCQGDGYRVGFGQCAGKVLPAL
|
OC(=O)/C=C/[P@](=O)(CC(=O)CC(=O)O)O
| 0.041 | 7.387216 |
O=C(O)/C=C/[P@@](=O)(O)CC(=O)CC(=O)O
| 0.5649 |
MSFIPVAEDSDFPIQNLPYGVFSTQSNPKPRIGVAIGDQILDLSVIKHLFTGPALSKHQHVFDETTLNNFMGLGQAAWKEARASLQNLLSASQARLRDDKELRQRAFTSQASATMHLPATIGDYTDFYSSRQHATNVGIMFRGKENALLPNWLHLPVGYHGRASSIVVSGTPIRRPMGQMRPDNSKPPVYGACRLLDMELEMAFFVGPGNRFGEPIPISKAHEHIFGMVLMNDWSARDIQQWEYVPLGPFLGKSFGTTISPWVVPMDALMPFVVPNPKQDPKPLPYLCHSQPYTFDINLSVSLKGEGMSQAATICRSNFKHMYWTMLQQLTHHSVNGCNLRPGDLLASGTISGSDPESFGSMLELSWKGTKAIDVGQGQTRTFLLDGDEVIITGHCQGDGYRVGFGQCAGKVLPAL
|
OC(=O)/C=C/[P@@](=O)(CC(=O)CC(=O)O)O
| 0.041 | 7.387216 |
O=C(O)/C=C/[P@](=O)(O)CC(=O)CC(=O)O
| 0.5649 |
SRKTYTLTDYLKNTYRLKLYSLRWISDHEYLYKQENNILVFNAEYGNSSVFLENSTFDEFGHSINDYSISPDGQFILLEYNYVKQWRHSYTASYDIYDLNKRQLITEERIPNNTQWVTWSPVGHKLAYVWNNDIYVKIEPNLPSYRITWTGKEDIIYNGITDWVYEEEVFSAYSALWWSPNGTFLAYAQFNDTEVPLIEYSFYSDESLQYPKTVRVPYPKAGAVNPTVKFFVVNTDSLSSVTNATSIQITAPASMLIGDHYLCDVTWATQERISLQWLRRIQNYSVMDICDYDESSGRWNCLVARQHIEMSTTGWVGRFRPSEPHFTLDGNSFYKIISNEEGYRHICYFQIDKKDCTFITKGTWEVIGIEALTSDYLYYISNEYKGMPGGRNLYKIQLSDYTKVTCLSCELNPERCQYYSVSFSKEAKYYQLRCSGPGLPLYTLHSSVNDKGLRVLEDNSALDKMLQNVQMPSKKLDFIILNETKFWYQMILPPHFDKSKKYPLLLDVYAGPCSQKADTVFRLNWATYLASTENIIVASFDGRGSGYQGDKIMHAINRRLGTFEVEDQIEAARQFSKMGFVDNKRIAIWGWSYGGYVTSMVLGSGSGVFKCGIAVAPVSRWEYYDSVYTERYMGLPTPEDNLDHYRNSTVMSRAENFKQVEYLLIHGTADDNVHFQQSAQISKALVDVGVDFQAMWYTDEDHGIASSTAHQHIYTHMSHFIKQCFS
|
NC[C@@H]1CC[C@@H](N1C(=O)CNC1(C)CCN(CC1)c1nccc(c1)C(=O)O)C#C
| 0.001 | 9 |
C#C[C@H]1CC[C@@H](CN)N1C(=O)CNC1(C)CCN(c2cc(C(=O)O)ccn2)CC1
| 1.598822 |
PQITLWKRPLVTIRIGGQLKEALLDTGADDTVLEEMNLPGKWKPKMIGGIGGFIKVRQYDQIPIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF
|
COc1ccc(cc1)S(=O)(=O)N(C[C@H]([C@@H](NC(=O)[C@@H]1CN(C(=O)O1)c1ccc(cc1)C(=O)C)Cc1ccccc1)O)CC(C)C
| 0.000004 | 11.39794 |
COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CN(c3ccc(C(C)=O)cc3)C(=O)O2)cc1
| 3.13609 |
LTDFNFLMVLGKGSFGKVMLSERKGTDELYAVKILKKDVVIQDDDVECTMVEKRVLALPGKPPFLTQLHSCFQTMDRLYFVMEYVNGGDLMYHIQQVGRFKEPHAVFYAAEIAIGLFFLQSKGIIYRDLKLDNVMLDSEGHIKIADFGMCKENIWDGVTTKTFCGTPDYIAPEIIAYQPYGKSVDWWAFGVLLYEMLAGQAPFEGEDEDELFQSIMEHNVAYPKSMSKEAVAICKGLMTKHPGKRLGCGPEGERDIKEHAFFRYIDWEKLERKEIQPPYKPKACGRENFDRFFTRHPPVLTPPDQEVIRNIDQSEFEGFSFVNSEFLKP
|
CN(CCCn1c(C)c(c2c1cccc2)C1=C(C(=O)NC1=O)C1=c2ccccc2=N[C@H]1C)C
| 0.002 | 8.69897 |
Cc1c(C2=C(C3=c4ccccc4=N[C@H]3C)C(=O)NC2=O)c2ccccc2n1CCCN(C)C
| 1.405838 |
LTDFNFLMVLGKGSFGKVMLSERKGTDELYAVKILKKDVVIQDDDVECTMVEKRVLALPGKPPFLTQLHSCFQTMDRLYFVMEYVNGGDLMYHIQQVGRFKEPHAVFYAAEIAIGLFFLQSKGIIYRDLKLDNVMLDSEGHIKIADFGMCKENIWDGVTTKTFCGTPDYIAPEIIAYQPYGKSVDWWAFGVLLYEMLAGQAPFEGEDEDELFQSIMEHNVAYPKSMSKEAVAICKGLMTKHPGKRLGCGPEGERDIKEHAFFRYIDWEKLERKEIQPPYKPKAIDQSEFEGFSFVNSEFLKP
|
CN(CCCn1c(C)c(c2c1cccc2)C1=C(C(=O)NC1=O)C1=c2ccccc2=N[C@@H]1C)C
| 0.002 | 8.69897 |
Cc1c(C2=C(C3=c4ccccc4=N[C@@H]3C)C(=O)NC2=O)c2ccccc2n1CCCN(C)C
| 1.405838 |
ERPTFYRQELNKTIWEVPERYQNLSPVGSGAYGSVCAAFDTKTGLRVAVKKLSRPFQSIIHAKRTYRELRLLKHMKHENVIGLLDVFTPARSLEEFNDVYLVTHLMGADLNNIVKCQKLTDDHVQFLIYQILRGLKYIHSADIIHRDLKPSNLAVNEDSELKILDFGLARHTDDEMTGYVATRWYRAPEIMLNWMHYNQTVDIWSVGCIMAELLTGRTLFPGTDHIDQLKLILRLVGTPGAELLKKISSESARNYIQSLTQMPKMNFANVFIGANPLAVDLLEKMLVLDSDKRITAAQALAHAYFAQYHDPDDEPVADPYDQSFESRDLLIDEWKSLTYDEVISFVPPP
|
Fc1ccc(c(c1)Cl)N(c1ccc(=O)n(n1)c1ccccc1Cl)/C=C/CN1C(=O)c2c(C1=O)cccc2
| 0.009 | 8.045757 |
O=C1c2ccccc2C(=O)N1C/C=C/N(c1ccc(=O)n(-c2ccccc2Cl)n1)c1ccc(F)cc1Cl
| 0.987077 |
PKYQVRWKIIESYEGNSYTFIDPTQLPYNEKWEFPRNNLQFGKTLGAGAFGKVVEATAFGLGKEDAVLKVAVKMLKSTAHADEKEALMSELKIMSHLGQHENIVNLLGACTHGGPVLVITEYCCYGDLLNFLRRKRQLSSRDLLHFSSQVAQGMAFLASKNCIHRDVAARNVLLTNGHVAKIGDFGLARDIMNDSNYIVKGARLPVKWMAPESIFDCVYTVQSDVWSYGILLWEIFSLGLNPYPGILVNSKFYKLVKDGYQMAQPAFAPKNIYSIMQACWALEPTHRPTFQQICSFLQEQAQE
|
Cc1noc(c1)c1c(=O)[nH]c2c(c1c1ccccc1)cc(cc2)Cl
| 0.16 | 6.79588 |
Cc1cc(-c2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)on1
| 0.185807 |
HHSYTWTGALITPCAAEESKLPINALSNSLLRHHNMVYATTSRSAGLRQKKVTFDRLQVLDDHYRDVLKEMKAKASTVKAKLLSVEEACKLTPPHSAKSKFGYGAKDVRNLSSKAVNHIHSVWKDLLEDTVTPIDTTIMAKNEVFCVQRKPARLIVFPDLGVRVCEKMALYDVVSTLPQVVMGSSYGFQYSPGQRVEFLVNTWKSKKNPMGFSYDTRCFDSTVTENDIRVEESIYQCCDLAPEARQAIKSLTERLYIGGPLTNSKGQNCGYRRCRASGVLTTSCGNTLTCYLKASAACRAAKLQDCTMLVNGDDLVVICESAGVQEDAASLRAFTEAMTRYSAPPGDPPQPEYDLELITSCSSNVSVAHDASGKRVYYLTRDPTTPLARAAWETARHTPVNSWLGNIIMYAPTLWARMILMTHFFSILLAQEQLEKALDCQIYGACYSIEPLDLPQIIERLHGLSAFSLHSYSPGEINRVASCLRKLGVPPLRVWRHRARSVRARLLSQGGRAATCGKYLFNWAVKTKLKLTPIPAASQLDLSGWFVAGYSGGDIYHSL
|
CCc1ccc(o1)/C=C/1\SC(=NC1=O)N[C@H](c1[nH]nnn1)c1ccc(cc1)F
| 9.7 | 5.013228 |
CCc1ccc(/C=C2\SC(N[C@@H](c3ccc(F)cc3)c3nnn[nH]3)=NC2=O)o1
| -0.957013 |
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