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
|
|---|---|---|---|---|---|
MVTAKKDENFSEWYTQAIVRSEMIEYYDISGCYIMRPWAFHIWEKVQRFFDDEIKKMGVENSYFPMFVSRHKLEKGFSPEVAWVTHYGDSPLPEKIAIRPTSETIMYPAYAKWIRSHRDLPLKLNQWCSVVRWEFKQPTPFLRTREFLWQEGHTAHATEEEAWELVLDILELYRRWYEECLAVPVIKGEKSEGEKFAGGKKTTTVEAFIPENGRGIQAATSHLLGTNFAKMFEIEFEDEEGHKRLVHQTSWGCTTRSLGVMIMTHGDDKGLVIPPRVASVQVVIIPILFNTGEILGKCRELKTMLEKADIRVRIDDRSNYTPGWKYNHWEVKGVPLRLELGPKDLAKGTARVVRRDTGEAYQISWADLAPKLLELMEGIQRSLFEKAKARLHEGIEKISTFDEVMPALNRKHLVLAPWCEDPESEEQIKKETQKLSEITGAMKTLCIPFDQPPMPEGTKCFYTGKPAKRWTLWGRSY | O=C1CCC[NH2+][C@@H]1CCCn1cnc2c(c1=O)cc(c(c2)F)F | 0.07 | 7.154902 | O=C1CCC[NH2+][C@@H]1CCCn1cnc2cc(F)c(F)cc2c1=O | 0.415968 |
IIGGEFTTIENQPWFAAIYRRHRGGSVTYVCGGSLISPCWVISATHCFIDYPKKEDYIVYLGRSRLNSNTQGEMKFEVENLILHKDYSADTLAHHNDIALLKIRSKEGRCAQPSRTIQTISLPSMYNDPQFGTSCEITGFGKENSTDYLYPEQLKMTVVKLISHRECQQPHYYGSEVTTKMLCAADPQWKTDSCQGDSGGPLVCSLQGRMTLTGIVSWGRGCALKDKPGVYTRVSHFLPWIRSHTKEE | [NH3+]CCOc1c(Cl)cc(cc1Cl)C(=O)O | 40 | 4.39794 | [NH3+]CCOc1c(Cl)cc(C(=O)O)cc1Cl | -1.351462 |
PMFIVNTNVPRASVPDGFLSELTQQLAQATGKPPQYIAVHVVPDQLMAFGGSSEPCALCSLHSIGKIGGAQNRSYSKLLCGLLAERLRISPDRVYINYYDMNAANVGWNNSTFA | O=C(C1CCCCC1)O/N=C\c1ccc(cc1)O | 1.3 | 5.886056 | O=C(O/N=C\c1ccc(O)cc1)C1CCCCC1 | -0.397462 |
PLESQYQVGPLLGSGGFGSVYSGIRVSDNLPVAIKHVEKDRISDWGELPNGTRVPMEVVLLKKVSSGFSGVIRLLDWFERPDSFVLILERPEPVQDLFDFITERGALQEELARSFFWQVLEAVRHCHNCGVLHRDIKDENILIDLNRGELKLIDFGSGALLKDTVYTDFDGTRVYSPPEWIRYHRYHGRSAAVWSLGILLYDMVCGDIPFEHDEEIIRGQVFFRQRVSSECQHLIRWCLALRPSDRPTFEEIQNHPWMQDVLLPQETAEIHLH | CC(Oc1cccc(c1N1CCC[C@H](C1)[NH3+])/C=C/1\SC(=O)NC1=O)C | 0.003 | 8.522879 | CC(C)Oc1cccc(/C=C2\SC(=O)NC2=O)c1N1CCC[C@@H]([NH3+])C1 | 1.292949 |
LNPSARIMTFYPTMEEFRNFSRYIAYIESQGAHRAGLAKVVPPKEWKPRASYDDIDDLVIPAPIQQLVTGQSGLFTQYNIQKKAMTVREFRKIANSDKYCTPRYSEFEELERKYWKNLTFNPPIYGADVNGTLYEKHVDEWNIGRLRTILDLVEKESGITIEGVNTPYLYFGMWKTSFAWHTEDMDLYSINYLHFGEPKSWYSVPPEHGKRLERLAKGFFPGSAQSCEAFLRHKMTLISPLMLKKYGIPFDKVTQEAGEFMITFPYGYHAGFNHGFNCAESTNFATRRWIEYGKQAVLCSCRKDMVKISMDVFVRKFQPERYKLWKAGKDNTVIDHTLPTPEAAEFLK | OC(=O)CC[C@@H](C(=O)O)O | 26 | 4.585027 | O=C(O)CC[C@H](O)C(=O)O | -1.231524 |
SLALSLTADQMVSALLDAEPPILYSESEASMMGLLTNLADRELVHMINWAKRVPGFVDLTLHDQVHLLECAWLEILMIGLVWRSMEHPGKLLFAPNLLLDRNQGKCVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNSGVYTFLSSTLKSLEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSHIRHMSNKGMEHLYSMKCKNVVPLYDLLLEMLDAH | CC[C@@H]([C@@H]1NC(=O)C[C@H](NC(=O)[C@H](CCCNC(=N)N)[NH3+])C(=O)NC[C@H](NC(=O)[C@@H](NC1=O)CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N)CCC(=O)N)CC(C)C)CC(C)C)CCCNC(=N)N)C | 0.085 | 7.070581 | CC[C@H](C)[C@@H]1NC(=O)C[C@H](NC(=O)[C@@H]([NH3+])CCCNC(=N)N)C(=O)NC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(N)=O)NC(=O)[C@H](CC(C)C)NC1=O | 0.361912 |
AAVEDNHLLIKAVQNEDVDLVQQLLEGGANVNFQEEEGGWTPLHNAVQMSREDIVELLLRHGADPVLRKKNGATPFLLAAIAGSVKLLKLFLSKGADVNECDFYGFTAFMEAAVYGKVKALKFLYKRGANVNLRRKTKEDQERLRKGGATALMDAAEKGHVEVLKILLDEMGADVNACDNMGRNALIHALLSSDDSDVEAITHLLLDHGADVNVRGERGKTPLILAVEKKHLGLVQRLLEQEHIEINDTDSDGKTALLLAVELKLKKIAELLCKRGASTDCGDLV | O=[P@H](O[C@@H]1[C@H](O)[C@H](O[C@H]1n1cnc2c1ncnc2N)CO[P@@](=O)(O[C@@H]1[C@H](O)[C@H](O[C@H]1n1cnc2c1ncnc2N)COP(=O)(O)O)O)OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N | 0.013 | 7.886056 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@H](=O)O[C@@H]2[C@H](O)[C@@H](CO[P@](=O)(O)O[C@@H]3[C@H](O)[C@@H](COP(=O)(O)O)O[C@H]3n3cnc4c(N)ncnc43)O[C@H]2n2cnc3c(N)ncnc32)[C@@H](O)[C@H]1O | 0.884696 |
RPRFSFSIAAREGKARTGTIEMKRGVIRTPAFMPVGTAATVKALKPETVRATGADIILGNTYHLMLRPGAERIAKLGGLHSFMGWDRPILTDSGGYQVMQSEEGVTFLSPERSIEIQHLLGSDIVMAFDECTPYPATPSRAASSMERSMRWAKRSRDAFDSRKEQAENAALFGIQQGSVFENLRQQSADALAEIGFDGYAVGGLAVGEGQDEMFRVLDFSVPMLPDDKPHYLMGVGKPDDIVGAVERGIDMFDCVLPGQAFTWDGPINIRNARFSEDLKPLDSECHCAVCQKWSRAYIHHLIRAGEILGAMLMTEHNIAFYQQLMQKIRDSISEGRFSQFAQDFRARYF | OCCC1=c2[nH]c(=N)[nH]c(=O)c2=CC2=NC(=N[C@H]12)NC | 0.097 | 7.013228 | CNC1=N[C@H]2C(=N1)C=c1c(=O)[nH]c(=N)[nH]c1=C2CCO | 0.325144 |
LVQAVQHVVIGPSSLIVHFNEVIGRGHFGCVYHGTLLDNDGKKIHCAVKSLNREVSQFLTEGIIMKDFSHPNVLSLLGICLPLVVLPYMKHGDLRNFIRNETHNPTVKDLIGFGLQVAKGMKYLASKKFVHRDLAARNCMLDEKFTVKVADFGLAREYYSTGAKLPVKWMALESLQTQKFTTKSDVWSFGVLLWELMTRGAPPYPDVNTFDITVYLLQGRRLLQPEYCPDPLYEVMLKCWHPKAEMRPSFSELVSRISAIFSTFI | COc1cc2c(ccnc2cc1OCCC[NH+]1CCOCC1)Oc1ccc(cc1F)NC(=O)[C@@]1(C=C1)C(=O)Nc1ccc(cc1)F | 0.0008 | 9.09691 | COc1cc2c(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)C=C4)cc3F)ccnc2cc1OCCC[NH+]1CCOCC1 | 1.660949 |
KVANEPILAFSQGSPERDALQKALKDLKGQTEAIPCVVGDEEVWTSDIQYQLSPFNHAHKVAKFCYADKALLNRAIDAALAARKEWDLKPMADRAQVFLKAADMLSGPRRAEVLAKTMVGQGKTVIQAEIDAAAELIDFFRFNAKFAVELEGEQPISVPPSTNHTVYRGLEGFVAAISPFNFTAIGGNLAGAPALMGNVVLWKPSDTAMLASYAVYRILREAGLPPNIIQFVPADGPTFGDTVTSSEHLCGINFTGSVPTFKHLWRQVAQNLDRFRTFPRLAGECGGKNFHFVHSSADVDSVVSGTLRSAFEYGGQKCSACSRLYVPKSLWPQIKGRLLEEHSRIKVGDPAEDFGTFFSAVIDAKAFARIKKWLEHARSSPSLSILAGGQCNESVGYYVEPCIIESKDPQEPIMKEEIFGPVLTVYVYPDDKYRETLKLVDSTTSYGLTGAVFAQDKAIVQEATRMLRNAAGNFYINDKSTGSVVGQQPFGGARASGTNDKPGGPHYILRWTSPQVIKETHKPLGDWRYSYMQ | OC(=O)CCCC(=O)O | 30,000 | 1.522879 | O=C(O)CCCC(=O)O | -3.194603 |
EWQGLMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFELEKLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERKGLLIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLEGHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNLNNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKLGIQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACRDNLSQWEKVIRGE | COc1cn(nc(c1=O)c1ccnn1c1ccccc1)c1cccc(c1)C(F)(F)F | 0.0014 | 8.853872 | COc1cn(-c2cccc(C(F)(F)F)c2)nc(-c2ccnn2-c2ccccc2)c1=O | 1.505142 |
MYERFTDRARRVVVLAQEEARMLNHNYIGTEHILLGLIHEGEGVAAKSLESLGISLEGVRSQVEEIIGQGQQAPSGHIPFTPRAKKVLELSLREALQLGHNYIGTEHILLGLIREGEGVAAQVLVKLGAELTRVRQQVIQLLSGYLE | OC[C@@H](C[C@H]1C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](C(C)C)C(=O)N([C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1C)[C@@H](c1cn(c2c1cccc2)C([C@H](O)C)(C)C)O)[C@@H](C=C(C)C)C)CC(C)C)C)[C@@H](c1ccccc1)OC)C | 0.78 | 6.107905 | CO[C@H](c1ccccc1)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](C[C@@H](C)CO)N(C)C(=O)[C@H]([C@H](O)c2cn(C(C)(C)[C@@H](C)O)c3ccccc23)NC(=O)[C@H]([C@H](C)C=C(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)NC1=O | -0.255239 |
LYFQGADSCIQFTRHASDVLLNLNRLRSRDILTDVVIVVSREQFRAHKTVLMACSGLFYSIFTDQLKCNLSVINLDPEINPEGFCILLDFMYTSRLNLREGNIMAVMATAMYLQMEHVVDTCRKFIKASE | CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)C(C)C)CCCNC(=N)N)CC1=CN=C2[C@H]1C=CC=C2 | 170 | 3.769551 | CC(=O)N[C@@H](CC1=CN=C2C=CC=C[C@@H]12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)C(C)C | -1.754309 |
SDYVNYDIIVRHYNYTGKLNISALTSVVFILICCFIILENIFVLLTIWKTKKFHRPMYYFIGNLALSDLLAGVAYTANLLLSGATTYKLTPAQWFLREGSMFVALSASVFSLLAIAIERYITMLKNNFRLFLLISACWVISLILGGLPIMGWNCISALSSCSTVLPLYHKHYILFCTTVFTLLLLSIVILYCRIYSLVRTRNIFEMLRIDEGLRLKIYKDTEGYYTIGIGHLLTKSPSLNAAKSELDKAIGRNTNGVITKDEAEKLFNQDVDAAVRGILRNAKLKPVYDSLDAVRRAALINMVFQMGETGVAGFTNSLRMLQQKRWDEAAVNLAKSRWYNQTPNRAKRVITTFRTGTWDAYASRSSENVALLKTVIIVLSVFIACWAPLFILLLLDVGCKVKTCDILFRAEYFLVLAVLNSGTNPIIYTLTNKEMRRAFIRI | CCCCCCc1cccc(c1)NC(=O)[C@@H](CCP(=O)(O)O)[NH3+] | 0.077 | 7.113509 | CCCCCCc1cccc(NC(=O)[C@H]([NH3+])CCP(=O)(O)O)c1 | 0.389432 |
AEWELPRLRTSFIFQDDYKSQDLAEFFDVKFYPYSPPGAPPVFAATSKKHAVICRLTQTTDKDANPCEIIQLIRDDGNEANCASCWSKDPITDQPLLCIAGNEGNVKVYNVTEGKLYRTLVGHGGGINDLATSPANPYIIASASDDTTIRIWSLAPEHEKQPCVCILGGEGHSYDLLSVAFHDNGRYVLSAGHDQVINLWALPEFPNEHMEIPIVIYYPHFSSSEIHNNLVDCVAFYGDLILSRACHEDTIVLWRIEGFSSDDPIPGPLDAPTPTDMTKQTRSYFTPSRPAMFTRLAQFHTPDCGVQFFMRFRMYHVPGKHPILAFANAKSKTFFWDLARFGEYARFMADLKEAQQSYNGRVVVVDQGQGISLAQAQQVHGVVMKPAWLVPGFSRETLQAWADMYDLSNPVGLIKAHRSLAIDGAFVGRQVGWSPEGEWCVVVGNGNRALIYQRWGKERG | CCCc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(cc2c1cnn2C(C)C)c1ccnc(c1)N1CC[NH+](CC1)C | 12.5 | 4.90309 | CCCc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(-c2ccnc(N3CC[NH+](C)CC3)c2)cc2c1cnn2C(C)C | -1.027621 |
AYARTLDRAVEYLLSCQKDEGYWWGPLLSNVTMEAEYVLLCHILDRVDRDRMEKIRRYLLHEQREDGTWALYPGGPPDLDTTIEAYVALKYIGMSRDEEPMQKALRFIQSQGGIESSRVFTRMWLALVGEYPWEKVPMVPPEIMFLGKRMPLNIYEFGSWARATVVALSIVMSRQPVFPLPERARVPELYETDVPPRRRGAKGGGGWIFDALDRALHGYQKLSVHPFRRAAEIRALDWLLERQAGDGSWGGIQPPWFYALIALKILDMTQHPAFIKGWEGLELYGVELDYGGWMFQASISPVWDTGLAVLALRAAGLPADHDRLVKAGEWLLDRQITVPGDWAVKRPNLKPGGFAFQFDNVYYPDVDDTAVVVWALNTLRLPDERRRRDAMTKGFRWIVGMQSSNGGWGAYDVDNTSDLPNHIPFCDFGEVTDPPSEDVTAHVLECFGSFGYDDAWKVIRRAVEYLKREQKPDGSWFGRWGVNYLYGTGAVVSALKAVGIDTREPYIQKALDWVEQHQNPDGGWGEDCRSYEDPAYAGKGASTPSQTAWALMALIAGGRAESEAARRGVQYLVETQRPDGGWDEPYYTGTGFPGDFYLGYTMYRHVFPTLALGRYKQAIE | C=CC[N@@H+](C/C=C/COc1ccc2c(c1)occ2c1ccc(cc1)Br)C | 0.023 | 7.638272 | C=CC[N@H+](C)C/C=C/COc1ccc2c(-c3ccc(Br)cc3)coc2c1 | 0.725847 |
VKEFLAKAKEDFLKKWENPAQNTAHLDQFERIKTLGTGSFGRVMLVKHMETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLTKLEFSFKDNSNLYMVMEYAPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLMIDQQGYIKVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFSEF | Clc1ccc(cc1)COCC[NH2+]CCNS(=O)(=O)c1cccc2c1ccnc2 | 0.17 | 6.769551 | O=S(=O)(NCC[NH2+]CCOCc1ccc(Cl)cc1)c1cccc2cnccc12 | 0.168928 |
LDFALSLLRRNIRQVQTDQGHFTMLGVRDRLAVLPRHSQPGKTIWIEHKLVNVLDAVELVDEQGVNLELTLITLDTNEKFRDITKFIPENISTASDATLVINTEHMPSMFVPVGDVVQYGFLNLSGKPTHRTMMYNFPTKAGQCGGVVTSVGKVIGIHIGGNGRQGFCAGLKRSYFASE | CCOC(=O)CC[C@H](C[C@@H]1CC[NH2+][C@@H]1O)NC(=O)[C@H](Cc1ccc(cc1)F)CC(=O)[C@H](C(C)C)NC(=O)c1noc(c1)C | 1.65 | 5.782516 | CCOC(=O)CC[C@H](C[C@@H]1CC[NH2+][C@@H]1O)NC(=O)[C@@H](CC(=O)[C@@H](NC(=O)c1cc(C)on1)C(C)C)Cc1ccc(F)cc1 | -0.463839 |
PKIHYRKDYKPSGFIINQVTLNINIHDQETIVRSVLDMDISKHNVGEDLVFDGVGLKINEISINNKKLVEGEEYTYDNEFLTIFSKFVPKSKFAFSSEVIIHPETNYALTGLYKSKNIIVSQCEATGFRRITFFIDRPDMMAKYDVTVTADKEKYPVLLSNGDKVNEFEIPGGRHGARFNDPPLKPCYLFAVVAGDLKHLSATYITKYTKKKVELYVFSEEKYVSKLQWALECLKKSMAFDEDYFGLEYDLSRLNLVAVSDFNVGAMENKGLNIFNANSLLASKKNSIDFSYARILTVVGHEYFHQYTGNRVTLRDWFQLTLKEGLTVHRENLFSEEMTKTVTTRLSHVDLLRSVQFLEDSSPLSHPIRPESYVSMENFYTTTVYDKGSEVMRMYLTILGEEYYKKGFDIYIKKNDGNTATCEDFNYAMEQAYKMKKADNSANLNQYLLWFSQSGTPHVSFKYNYDAEKKQYSIHVNQYTKPDENQKEKKPLFIPISVGLINPENGKEMISQTTLELTKESDTFVFNNIAVKPIPSLFRGFSAPVYIEDQLTDEERILLLKYDSDAFVRYNSCTNIYMKQILMNYNEFLKAKNEKLESFQLTPVNAQFIDAIKYLLEDPHADAGFKSYIVSLPQDRYIINFVSNLDTDVLADTKEYIYKQIGDKLNDVYYKMFKSLEAKADDLTYFNDESHVDFDQMNMRTLRNTLLSLLSKAQYPNILNEIIEHSKSPYPSNWLTSLSVSAYFDKYFELYDKTYKLSKDDELLLQEWLKTVSRSDRKDIYEILKKLENEVLKDSKNPNDIRAVYLPFTNNLRRFHDISGKGYKLIAEVITKTDKFNPMVATQLCEPFKLWNKLDTKRQELMLNEMNTMLQEPQISNNLKEYLLRLTNK | ONC(=O)[C@@H](c1ccc(cc1)c1cscc1)NC(=O)C(C)(C)C | 0.64 | 6.19382 | CC(C)(C)C(=O)N[C@@H](C(=O)NO)c1ccc(-c2ccsc2)cc1 | -0.200161 |
SVGIVYGDQYRQLCCSSPKFGDRYALVMDLINAYKLIPELSRVPPLQWDSPSRMYEAVTAFHSTEYVDALKKLQMLHCEEKELTADDELLMDSFSLNYDCPGFPSVFDYSLAAVQGSLAAASALICRHCEVVINWGGGWHHAKRSEASGFCYLNDIVLAIHRLVSSQTRVLYVDLDLHHGDGVEEAFWYSPRVVTFSVHHASPGFFPGTGTWNMIFLNGAGRGRFSAFNLPLEEGINDLDWSNAIGPILDSLNIVIQPSYVVVQCGADCLATDPHRIFRLTNFYPSLSGYLYAIKKILSWKVPTLILGGGGYNFPDTARLWTRVTALTIEEVKGKKMTISPEIPEHSYFSRYGPDFELDIDYFPDSIQKHHRRILEQLRNYADLNKLIYDYDQVYQLY | SCC(=O)NCCCCCC(=O)Nc1ccccc1 | 50 | 4.30103 | O=C(CS)NCCCCCC(=O)Nc1ccccc1 | -1.413589 |
QAVQHVVIGPGCVYHGTLKIHCAVKSVSQFLTEGIIMKDFSHPNVLSLLGICLRSEGSPLVVLPYMKHGDLRNFIRNETHNPTVKDLIGFGLQVAKGMKFLASKKFVHRDLAARNCMLDEKFTVKVADFGLARDMLPVKWTALESLQTQKFTTKSDVWSFGVLLWELMTRGAPPYPDVNTFDITVYLLQGRRLLQPEYCPDPLYEVMLKCWHPKAEMRPSFSELVSRISAIFSTFIGEHYVHVNATY | O=C(Nc1nc2c(s1)cc(cc2)Sc1nnc2n1nc(cc2)c1ccc(cc1)F)NCC[NH+]1CCOCC1 | 0.006 | 8.221848 | O=C(NCC[NH+]1CCOCC1)Nc1nc2ccc(Sc3nnc4ccc(-c5ccc(F)cc5)nn34)cc2s1 | 1.099965 |
EVKLEESGGGLVQPGGSMKLSCAASGFTSSDFAMDWVRQSPEAGLEWVAEIAASERHYAESVKGRFTISRDDSKSSVYLQMNSLRAEDSGLYYCTRTAGACGQWGTGTTVTVSSAKTTPPSVYPLAPGSAAAAASMVTLGCLVKGYFPEPVTVTWNSGSLSSGVHTFPAVLQSDLYTLSSSVTVPSSTWPASTVTCNVAHPASSTKVDKAIVPG | C[C@H]([NH3+])C(=O)O | 2.5 | 5.60206 | C[C@H]([NH3+])C(=O)O | -0.579526 |
GTILIDLSPDDKEFQSVEEEMQSTVREHRDGGHAGGIFNRYNILKIQKVCNKKLWERYTHRRKEVSEENHNHANERMLFHGSPFVNAIIHKGFDERHAYIGGMFGAGIYFAENSSKSNQYVYGIGGGTGCPVHKDRSCYICHRQLLFCRVTLGKSFLQFSAMAHSPPGHHSVTGRPSVNGLALAEYVIYRGEQAYPEYLITYQIMRPE | O=C1NC[C@](N1)(C)c1ccc(cc1)c1nc2ccccc2c(=O)[nH]1 | 0.01 | 8 | C[C@]1(c2ccc(-c3nc4ccccc4c(=O)[nH]3)cc2)CNC(=O)N1 | 0.957743 |
SPQPLEQIKLSESQLSGRVGMIEMDLASGRTLTAWRADERFPMMSTFKVVLCGAVLARVDAGDEQLERKIHYRQQDLVDYSPVSEKHLADGMTVGELCAAAITMSDNSAANLLLATVGGPAGLTAFLRQIGDNVTRLDRWETELNEALPGDARDTTTPASMAATLRKLLTSQRLSARSQRQLLQWMVDDRVAGPLIRSVLPAGWFIADKTGAGERGARGIVALLGPNNKAERIVVIYLRDTPASMAERNQQIAGIGAALIEHWQR | O=Cc1cc2n(c1N[C@H]([C@@]([S@@](=O)O)(COC(=O)Cc1ccc(c(c1)O)O)C)C(=O)O)cccc2 | 0.019 | 7.721246 | C[C@](COC(=O)Cc1ccc(O)c(O)c1)([C@@H](Nc1c(C=O)cc2ccccn12)C(=O)O)[S@@](=O)O | 0.77904 |
ETLVRPKPLLLKLLKSVGAQKDTYTMKEVLFYLGQYIMTKRLYDEKQQHIVYCSNDLLGDLFGVPSFSVKEHRKIYTMIYRNLVVV | ONC(=O)[C@@H]1N=c2c(=C1[C@H](C(=O)NCc1ccccc1)[NH2+][C@H](C(=O)NO)CC(C)C)ccc(c2)Cl | 1.2 | 5.920819 | CC(C)C[C@H]([NH2+][C@@H](C(=O)NCc1ccccc1)C1=c2ccc(Cl)cc2=N[C@H]1C(=O)NO)C(=O)NO | -0.375176 |
GNEVTLLDSRSVQGELGWIASPLEGGWEEVSIMDEKNTPIRTYQVCNVMEPSQNNWLRTDWITREGAQRVYIEIKFTLRDCNSLPGVMGTCKETFNLYYYESDNDKERFIRENQFVKIDTIAADESFTQVDIGDRIMKLNTEIRDVGPLSKKGFYLAFQDVGACIALVSVRVFYKKA | OC[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)CCNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CSSC[C@H](NC1=O)C(=O)N)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]([NH3+])C)Cc1ccc(cc1)O)C(C)C)Cc1ccc(cc1)O)CC1=CN=C2[C@@H]1C=CC=C2 | 0.03 | 7.522879 | CC(C)[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)[NH3+])CSSC[C@@H](C(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CC2=CN=C3C=CC=C[C@H]23)NC(=O)[C@H](CO)NC(=O)CCNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 0.65187 |
MENFQKVEKIGEGTYGVVYKARNKLTGEVVALKKIRLTAIREISLLKELNHPNIVKLLDVIHTENKLYLVFEFLHQDLKKFMDASALTGIPLPLIKSYLFQLLQGLAFCHSHRVLHRDLKPQNLLINTEGAIKLADFGFGVPVRTYTHEVVTLWYRAPEILLGCKYYSTAVDIWSLGCIFAEMVTRRALFPGDSEIDQLFRIFRTLGTPDEVVWPGVTSMPDYKPSFPKWARQDFSKVVPPLDEDGRSLLSQMLHYDPNKRISAKAALAHPFFQDVTKPVPHLRL | O=C(C1=NN=C[C@@H]1NC(=O)c1c(Cl)cccc1Cl)NC1CC[NH2+]CC1 | 0.047 | 7.327902 | O=C(NC1CC[NH2+]CC1)C1=NN=C[C@@H]1NC(=O)c1c(Cl)cccc1Cl | 0.526875 |
SMSYTWTGALITPCAAEETKLPINALSNSLLRHHNLVYATTSRSASLRQKKVTFDRLQVLDDHYRDVLKEMKAKASTVKAKLLSVEEACKLTPPHSARSKFGYGAKDVRNLSSKAVNHIRSVWKDLLEDTETPIDTTIMAKNEVFCVQPEKGGRKPARLIVFPDLGVRVCEKMALYDVVSTLPQAVMGSSYGFQYSPGQRVEFLVNAWKAKKCPMGFAYDTRCFDSTVTENDIRVEESIYQCCDLAPEARQAIRSLTERLYIGGPLTNSKGQNCGYRRCRASGVLTTSCGNTLTCYLKAAAACRAAKLQDCTMLVCGDDLVVICESAGTQEDEASLRAFTEAMTRYSAPPGDPPKPEYDLELITSCSSNVSVAHDASGKRVYYLTRDPTTPLARAAWETARHTPVNSWLGNIIMYAPTLWARMILMTHFFSILLAQEQLEKALDCQIYGACYSIEPLDLPQIIQRLHGLSAFSLHSYSPGEINRVASCLRKLGVPPLRVWRHRARSVRARLLSQGGRAATCGKYLFNWAVRTKLKLTPIPAASQLDLSSWFVAGYSGGDIYHSL | C[C@H](C[C@H]1OC[C@H](N(C1=O)c1cc(sc1C(=O)O)C#CC(C)(C)C)C1CCCCC1)O | 0.003 | 8.522879 | C[C@@H](O)C[C@H]1OC[C@@H](C2CCCCC2)N(c2cc(C#CC(C)(C)C)sc2C(=O)O)C1=O | 1.292949 |
SADLRALAKHLYDSYIKSFPLTKAKARAILTGKTTDKSPFVIYDMNSLMMGEDKEVAIRIFQGCQFRSVEAVQEITEYAKSIPGFVNLDLNDQVTLLKYGVHEIIYTMLASLMNKDGVLISEGQGFMTREFLKSLRKPFGMEPKFEFAVKFNALELDDSDLAIFIAVIILSGDRPGLLNVKPIEDIQDNLLQALELQLKLNHPESSQLFAKLLQKMTDLRQIVTEHVQLLQVIKKTETDLHPLLQEIY | OC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl | 3.7 | 5.431798 | O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Cl | -0.688677 |
ESVKEFLAKAKEDFLKKWETPSQNTAQLDQFDRIKTLGTGSFGRVMLVKHKESGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVAGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF | CC[C@@H](c1cc(ccc1O)C(=O)N[C@@H]1C[NH2+]CCC[C@H]1OC(=O)c1ccc(cc1)C(=O)c1cc(OC)ccc1O)C | 0.2 | 6.69897 | CC[C@H](C)c1cc(C(=O)N[C@@H]2C[NH2+]CCC[C@H]2OC(=O)c2ccc(C(=O)c3cc(OC)ccc3O)cc2)ccc1O | 0.12368 |
PSFDCGKPQVEPKKCPVVGGCVAHPHSWPWQVSLRTRFGMHFCGGTLISPEWVLTAAHCLEKSPRPSSYKVILGAHQEVNLEPHVQEIEVSRLFLEPTRKDIALLKLSSPAVITDKVIPACLPSPNYVVADRTECFITGWGETQGTFGAGLLKEAQLPVIENKVCNRYEFLNGRVQSTELCAGHLAGGTDSCQGDSGGPLVCFEKDKYILQGVTSWGLGCARPNKPGVYVRVSRFVTWIEGVMRNN | CCCCCCCCNC(=O)[C@H](Cc1ccc(cc1)OCc1ccc2c(n1)cccc2)NC(=O)[C@@H]1CC[C@H](CC1)C[NH3+] | 0.38 | 6.420217 | CCCCCCCCNC(=O)[C@H](Cc1ccc(OCc2ccc3ccccc3n2)cc1)NC(=O)[C@H]1CC[C@H](C[NH3+])CC1 | -0.055023 |
IVEGSDAEIGMSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPWDKNFTENDLLVRIGKHSRTRYERNIEKISMLEKIYIHPRYNWRENLDRDIALMKLKKPVAFSDYIHPVCLPDRETAASLLQAGYKGRVTGWGNLKETGQPSVLQVVNLPIVERPVCKDSTRIRITDNMFCAGYKPDEGKRGDACEGDSGGPFVMKSPFNNRWYQMGIVSWGEGCDRDGKYGFYTHVFRLKKWIQKVIDQF | O=C([C@@H]1CCCN1C(=O)[C@@H](CC1CCCCC1)[NH3+])NCc1ccc(cc1)C(=N)N | 0.00015 | 9.823909 | N=C(N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@H]([NH3+])CC2CCCCC2)cc1 | 2.127012 |
PQITLWKRPLVTIKIGGQLKEALLDTGADDTVIEEMSLPGRWKPKMIGGIGGFVKVRQYDQIIIEIAGHKAIGTVLVGPTPVNIIGRNLLTQIGATLNF | CC(CN(S(=O)(=O)c1ccc(cc1)N)C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@@H]2[C@H]1CCO2)O)C | 0.005 | 8.30103 | CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc(N)cc1 | 1.150727 |
SRARQVELLLVADASMARKYGRGLQHYLLTLASIANRLYSHASIENHIRLAVVKVVVLGDKDKSLEVSKNAATTLKNFCKWQHQHNQLGDDHEEHYDAAILFTREDLCGHHSCDTLGMADVGTICSPERSCAVIEDDGLHAAFTVAHEIGHLLGLSHDDSKFCEETFGSTEDKRLMSSILTSIDASKPWSKCTSATITEFLDDGHGNCLLDLPRKQI | ONC(=O)[C@H]([C@H](C(=O)N[C@@H](C(C)(C)C)C(=O)NC)CC(C)C)O | 0.106 | 6.974694 | CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](O)C(=O)NO)C(C)(C)C | 0.300441 |
SLSPAVQTFWKWLQEEGVITAKTPVKASVVTEGLGLVALKDISRNDVILQVPKRLWINPDAVAASEIGRVCSELKPWLSVILFLIRERSREDSVWKHYFGILPQETDSTIYWSEEELQELQGSQLLKTTVSVKEYVKNECLKLEQEIILPNKRLFPDPVTLDDFFWAFGILRSRAFSRLRNENLVVVPMADLINHSAGVTTEDHAYEVKDYLFSLKSPLSVKAGEQVYIQYDLNKSNAELALDYGFIEPNENRHAYTLTLEISESDPFFDDKLDVAESNGFAQTAYFDIFYNRTLPPGLLPYLRLVALGGTDAFLLESLFRDTIWGHLELSVSRDNEELLCKAVREACKSALAGYHTTIEQDRELKEGNLDSRLAIAVGIREGEKMVLQQIDGIFEQKELELDQLEYYQERRLKDLGLCGENGDILENLY | C[NH2+]CCCC[C@@H](C(=O)O)[NH3+] | 100,800 | 0.996539 | C[NH2+]CCCC[C@H]([NH3+])C(=O)O | -3.532028 |
ENLYFQGASLTEIEHLVQSVCKSYRETCQLRLEDLLRQRSNIFSREEVTGYQRKSMWEMWERCAHHLTEAIQYVVEFAKRLSGFMELCQNDQIVLLKAGAMEVVLVRMCRAYNADNRTVFFEGKYGGMELFRALGCSELISSIFDFSHSLSALHFSEDEIALYTALVLINAHRPGLQEKRKVEQLQYNLELAFHHHLCKTHRQSILAKLPPKGKLRSLCSQHVERLQIFQHLHPIVVQAAFPPLYKELFSGG | CCS(=O)(=O)c1ccc(cc1)[C@H](C(=O)Nc1ccc(cc1)C(C(F)(F)F)(C(F)(F)F)O)NC(=O)Cc1ccccc1 | 0.0501 | 7.300162 | CCS(=O)(=O)c1ccc([C@@H](NC(=O)Cc2ccccc2)C(=O)Nc2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)cc1 | 0.509092 |
SNLAIYWGQGPNQLRLSHFCQETSLDIINIGFINYFPDMSPGHWPGSNFGNQCDGSVYVTNDGVVTKLLSGCHQIMEDIPICQAAGKKVLLSIGGAYPPDQSILSEDSAVAFATFLWGAFGPVAEGWEGPRPFGDVVVDGFDFDIEHNGGFGYATMVNTFRQYFNQVPERKFYLSAAPQCIIPDAQLSDAIFNAAFDFIWIQYYNTAACSAKSFIDTSLGTFNFDAWVTVLKASASKDAKLYVGLPASETAANQGYYLTPDEVESLVSTYMDRYPDTFGGIMLWEATASENNQIDGAPYADHMKDILLH | COc1ccccc1c1noc2c1c(=O)[nH]c(n2)C | 2.6 | 5.585027 | COc1ccccc1-c1noc2nc(C)[nH]c(=O)c12 | -0.590446 |
MLDKIVIANRGEIALRILRACKELGIKTVAVHSSADRDLKHVLLADETVCIGPAPSVKSYLNIPAIISAAEITGAVAIHPGYGFLSENANFAEQVERSGFIFIGPKAETIRLMGDKVSAIAAMKKAGVPCVPGSDGPLGDDMDKNRAIAKRIGYPVIIKASGGGGGRGMRVVRGDAELAQSISMTRAEAKAAFSNDMVYMEKYLENPRHVEIQVLADGQGNAIYLAERDCSMQRRHQKVVEEAPAPGITPELRRYIGERCAKACVDIGYRGAGTFEFLFENGEFYFIEMNTRIQVEHPVTEMITGVDLIKEQLRIAAGQPLSIKQEEVHVRGHAVECRINAEDPNTFLPSPGKITRFHAPGGFGVRWESHIYAGYTVPPYYDSMIGKLICYGENRDVAIARMKNALQELIIDGIKTNVDLQIRIMNDENFQHGGTNIHYLEKKLGLQ | Nc1nccc(n1)c1cn(c(n1)C)Cc1c(Cl)cccc1Cl | 0.334 | 6.476254 | Cc1nc(-c2ccnc(N)n2)cn1Cc1c(Cl)cccc1Cl | -0.019099 |
VSLMEKLKWKIKCIENKFLNYRLTTNETVVAETEYGKVKGVKRLTVYDDSYYSFEGIPYAQPPVGELRFKAPQRPTPWAGVRDCCNHKDKSVQVDFITGKVCGSEDCLYLSVYTNNLNPETKRPVLVYIHGGDFIIGENHRDMYGPDYFIKKDVVLINIQYRLGALGFLSLNSEDLNVPGNAGLKDQVMALRWIKNNCANFGGNPDNITVFGESAGAASTHYMMLTEQTRGLFHRGILMSGNAICPWANTQCQHRAFTLAKLAGYKGEDNDKDVLEFLMKAKPQDLIKLEEKVLTLEERTNKVMFPFGPTVEPYQTADCVLPKHPREMVKTAWGNSIPTMMGNTSYEGLFFTSILKQMPLLVKELETCVNFVPSELADAERTAPETLEMGAKIKKAHVTGETPTADNFMDLCSHFYFWFPMHRLLQLRFNHTSGTPVYLYRFDFDSEDLINPYRIMRSGRGVKGVSHTDELTYFFWNQLAKRMPKESREYKTIERMTGIWTQFATTGNPYSNEIEGMENVSWDPIEKSDEVYKCLNISDELKMIDVPEMGKIKQWESMFEKHRDLF | Brc1cc(Oc2ccccc2)cc(c1)B(O)O | 0.035 | 7.455932 | OB(O)c1cc(Br)cc(Oc2ccccc2)c1 | 0.608952 |
LCGRVFKVGEPTYSCRDCAVDPTCVLCMECFLGSIHRDHRYRMTTSGGGGFCDCGDTEAWKEGPYCQKHE | CC[C@@H]([C@@H](C(=O)O)NC(=O)[C@H](CCCNC(=N)N(C)C)[NH3+])C | 1.45 | 5.838632 | CC[C@H](C)[C@H](NC(=O)[C@@H]([NH3+])CCCNC(=N)N(C)C)C(=O)O | -0.427865 |
AKLVCYFTNWAQYRQGEARFLPKDLDPSLCTHLIYAFAGMTNHQLSTTEWNDETLYQEFNGLKKMNPKLKTLLAIGGWNFGTQKFTDMVATANNRQTFVNSAIRFLRKYSFDGLDLDWEYPGSQGSPAVDKERFTTLVQDLANAFQQEAQTSGKERLLLSAAVPAGQTYVDAGYEVDKIAQNLDFVNLMAYDFHGSWEKVTGHNSPLYKRQEESGAAASLNVDAAVQQWLQKGTPASKLILGMPTYGRSFTLASSSDTRVGAPATGSGTPGPFTKEGGMLAYYEVCSWKGATKQRIQDQKVPYIFRDNQWVGFDDVESFKTKVSYLKQKGLGGAMVWALDLDDFAGFSCNQGRYPLIQTLRQELSLVPRGSHHHHHH | C[N@@H+](C1CCN(CC1)c1nnc([nH]1)N)CCc1ccc(cc1)Br | 0.175 | 6.756962 | C[N@H+](CCc1ccc(Br)cc1)C1CCN(c2nnc(N)[nH]2)CC1 | 0.160857 |
MTNIQTQLDNLRKTLRQYEYEYHVLDNPSVPDSEYDRLFHQLKALELEHPEFLTSDSPTQRVGAKPLSGFSQIRHEIPMLSLDNAFSDAEFNAFVKRIEDRLILLPKPLTFCCEPKLDGLAVSILYVNGELTQAATRGDGTTGEDITANIRTIRNVPLQLLTDNPPARLEVRGEVFMPHAGFERLNKYALEHNEKTFANPRNAAAGSLRQLDPNITSKRPLVLNAYGIGIAEGVDLPTTHYARLQWLKSIGIPVNPEIRLCNGADEVLGFYRDIQNKRSSLGYDIDGTVLKINDIALQNELGFISKAPRWAIAYKFP | N#Cc1c(N)nc2c(c1N)c(nc(n2)C(C)(C)C)c1nccs1 | 0.49 | 6.309804 | CC(C)(C)c1nc(-c2nccs2)c2c(N)c(C#N)c(N)nc2n1 | -0.125806 |
IVGGYTCQENSVPYQVSLNSGYHFCGGSLINDQWVVSAAHCYKSRIQVRLGEHNINVLEGNEQFVNAAKIIKHPNFDRKTLNNDIMLIKLSSPVKLNARVATVALPSSCAPAGTQCLISGWGNTLSSGVNEPDLLQCLDAPLLPQADCEASYPGKITDNMVCVGFLEGGKGSCQGDSGGPVVCNGELQGIVSWGYGCALPDNPDVYTKVCNYVDWIQDTIAAN | NC(=N)c1ccccc1 | 15,000 | 1.823909 | N=C(N)c1ccccc1 | -3.001619 |
XKFEDWLCNKCCLNNFRKRLKCFRCGADKFD | O=C1c2cc(ccc2C(=O)c2c1cccc2)S(=O)(=O)O | 82 | 4.086186 | O=C1c2ccccc2C(=O)c2cc(S(=O)(=O)O)ccc21 | -1.551321 |
DQVQKVDQYLYHMRLSDETLLEISKRFRKEMEKGLGATTHPTAAVKMLPTFVRSTPDGTEHGEFLALDLGGTNFRVLWVKVTDNGLQKVEMENQIYAIPEDIMRGSGTQLFDHIAECLANFMDKLQIKDKKLPLGFTFSFPCHQTKLDESFLVSWTKGFKSSGVEGRDVVALIRKAIQRRGDFDIDIVAVVNDTVGTMMTCGYDDHNCEIGLIVGTGSNACYMEEMRHIDMVEGDEGRMCINMEWGAFGDDGSLNDIRTEFDQEIDMGSLNPGKQLFEKMISGMYMGELVRLILVKMAKEELLFGGKLSPELLNTGRFETKDISDIEGEKDGIRKAREVLMRLGLDPTQEDCVATHRICQIVSTRSASLCAATLAAVLQRIKENKGEERLRSTIGVDGSVYKKHPHFAKRLHKTVRRLVPGCDVRFLRSEDGSGKGAAMVTAVAYRLADQHRARQKTLEHLQLSHDQLLEVKRRMKVEMERGLSKETHASAPVKMLPTYVCATPDGTEKGDFLALDLGGTNFRVLLVRVRNGKWGGVEMHNKIYAIPQEVMHGTGDELFDHIVQCIADFLEYMGMKGVSLPLGFTFSFPCQQNSLDESILLKWTKGFKASGCEGEDVVTLLKEAIHRREEFDLDVVAVVNDTVGTMMTCGFEDPHCEVGLIVGTGSNACYMEEMRNVELVEGEEGRMCVNMEWGAFGDNGCLDDFRTEFDVAVDELSLNPGKQRFEKMISGMYLGEIVRNILIDFTKRGLLFRGRISERLKTRGIFETKFLSQIESDCLALLQVRAILQHLGLESTCDDSIIVKEVCTVVARRAAQLCGAGMAAVVDRIRENRGLDALKVTVGVDGTLYKLHPHFAKVMHETVKDLAPKCDVSFLQSEDGSGKGAALITAVACRI | N#Cc1ccc(cc1)S(=O)(=O)NC[C@H]1O[C@H](O)[C@@H]([C@H]([C@@H]1O)O)NC(=O)c1cccc(c1)c1ccccc1 | 0.13 | 6.886056 | N#Cc1ccc(S(=O)(=O)NC[C@H]2O[C@H](O)[C@H](NC(=O)c3cccc(-c4ccccc4)c3)[C@@H](O)[C@@H]2O)cc1 | 0.243617 |
GSTDSFSGRFEDVYQLQEDVLGEGAHARVQTCINLITSQEYAVKIIEKQPGHIRSRVFREVEMLYQCQGHRNVLELIEFFEEEDRFYLVFEKMRGGSILSHIHKRRHFNELEASVVVQDVASALDFLHNKGIAHRDLKPENILCEHPNQVSPVKICDFGGSAEYMAPEVVEAFSEEASIYDKRCDLWSLGVILYILLSGYPPFVGRCCGACPACQNMLFESIQEGKYEFPDKDWAHISCAAKDLISKLLVRDAKQRLSAAQVLQHPWVQGC | c1ccc(cc1)[C@@H]1N=Nc2c1cc(cc2)c1ccncc1 | 3.8 | 5.420217 | c1ccc([C@@H]2N=Nc3ccc(-c4ccncc4)cc32)cc1 | -0.696102 |
TLRAAVFDLDGVLALPAVFGVLGRTEEALALPRGLLNDAFQKGGPEGATTRLMKGEITLSQWIPLMEENCRKCSETAKVCLPKNFSIKEIFDKAISARKINRPMLQAALMLRKKGFTTAILTNTWLDDRAERDGLAQLMCELKMHFDFLIESCQVGMVKPEPQIYKFLLDTLKASPSEVVFLDDIGANLKPARDLGMVTILVQDTDTALKELEKVTGIQLLNTPAPLPTSCNPSDMSHGYVTVKPRVRLHFVELGSGPAVCLCHGFPESWYSWRYQIPALAQAGYRVLAMDMKGYGESSAPPEIEEYCMEVLCKEMVTFLDKLGLSQAVFIGHDWGGMLVWYMALFYPERVRAVASLNTPFIPANPNMSPLESIKANPVFDYQLYFQEPGVAEAELEQNLSRTFKSLFRASDESVLSMHKVCEAGGLFVNSPEEPSLSRMVTEEEIQFYVQQFKKSGFRGPLNWYRNMERNWKWACKSLGRKILIPALMVTAEKDFVLVPQMSQHMEDWIPHLKRGHIEDCGHWTQMDKPTEVNQILIKWLDSDAR | Fc1ccc(cc1)c1ccc2c(c1)C(C)(C)C(=O)N2 | 0.267 | 6.573489 | CC1(C)C(=O)Nc2ccc(-c3ccc(F)cc3)cc21 | 0.043237 |
PFVNKQFNYKDPVNGVDIAYIKIPNAGQMQPVKAFKIHNKIWVIPERDTFTNPEEGDLNPPPEAKQVPVSYYDSTYLSTDNEKDNYLKGVTKLFERIYSTDLGRMLLTSIVRGIPFWGGSTIDTELKVIDTNCINVIQPDGSYRSEELNLVIIGPSADIIQFECKSFGHEVLNLTRNGYGSTQYIRFSPDFTFGFEESLEVDTNPLLGAGKFATDPAVTLAHELIHAGHRLYGIAINPNRVFKVNTNAYYEMSGLEVSFEELRTFGGHDAKFIDSLQENEFRLYYYNKFKDIASTLNKAKSIVGTTASLQYMKNVFKEKYLLSEDTSGKFSVDKLKFDKLYKMLTEIYTEDNFVKFFKVLNRKTYLNFDKAVFKINIVPKVNYTIYDGFNLRNTNLAANFNGQNTEINNMNFTKLKNFTGLF | SC[C@@H](C(=O)N)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)[NH3+])CCCNC(=N)N)Cc1ccccc1 | 1.8 | 5.744728 | N=C(N)NCCC[C@H]([NH3+])C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CS)C(N)=O | -0.488065 |
LSTTDRVVKAVPFPPSHRLTAKEVFDNDGKPRVDILKAHLMKEGRLEESVALRIITEGASILRQEKNLLDIDAPVTVCGDIHGQFFDLMKLFEVGGSPANTRYLFLGDYVDRGYFSIECVLYLWALKILYPKTLFLLRGNHECRHLTEYFTFKQECKIKYSERVYDACMDAFDCLPLAALMNQQFLCVHGGLSPEINTLDDIRKLDRFKEPPAYGPMCDILWSDPLEDFGNEKTQEHFTHNTVRGCSYFYSYPAVCEFLQHNNLLSILRAHEAQDAGYRMYRKSQTTGFPSLITIFSAPNYLDVYNNKAAVLKYENNVMNIRQFNCSPHPYWLPNFMDVFTWSLPFVGEKVTEMLVNVLN | CC(C[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)C(C)C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])C)CCC(=O)N)Cc1ccc(cc1)O)C | 1.8 | 5.744728 | CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)[NH3+])C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)C(C)C | -0.488065 |
EVQLVESGGGLVKPGGSLRLTCVASGFTFSDVWLNWVRQAPGKGLEWVGRIKSRTDGGTTDYAASVKGRFTISRDDSKNTLYLQMNSLKTEDTAVYSCTTDGFIMIRGVSEDYYYYYMDVWGKGTTVTVSSASTKGPSVFPLAPCSRSTSGGTAALGCLVKDYFPEPVTVSWNSGALTSGVHTFPAVLQSSGLYSLSSVVTVPSSSLGTQTYTCNVNHKPSNTKVDKRVEL | CC[C@@H]([C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]([NH3+])CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(cc2)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@H]2N(C(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC1=O)CC1=NC=NC1)[C@H](CC)C)CCC2)CCCNC(=N)N)C)[C@H](O)C)C(=O)O)C | 0.023 | 7.638272 | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC2=NC=NC2)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]([NH3+])CSSC[C@@H](C(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)CNC1=O | 0.725847 |
RPTFYRQELNKTIWEVPERYQNLSPVGSGGSVCAAFDTKTGLRVAVKKLSRPFQSIIHAKRTYRELRLLKHMKHENVIGLLDVFTPARSLEEFNDVYLVTHLMGADLNNIKLTDDHVQFLIYQILRGLKYIHSADIIHRDLKPSNLAVNEDCELKILDFVATRWYRAPEIMLNWMHYNQTVDIWSVGCIMAELLTGRTLFPGTDHIDQLKLILRLVGTPGAELLKKISSESARNYIQSLTQMPKMNFANVFIGANPLAVDLLEKMLVLDSDKRITAAQALAHAYFAQYHDPDDEPVADPYDQSFESRDLLIDEWKSLTYDEVISFVPPP | Fc1ccc(cc1)n1nc(cc(c1=O)C(=O)NCc1ccccc1C(F)(F)F)c1ccncc1 | 12.5 | 4.90309 | O=C(NCc1ccccc1C(F)(F)F)c1cc(-c2ccncc2)nn(-c2ccc(F)cc2)c1=O | -1.027621 |
HWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHSFQVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK | CC(=O)N[C@H]1SC(=N[NH+]1C)S(=O)(=O)N | 0.0114 | 7.943095 | CC(=O)N[C@H]1SC(S(N)(=O)=O)=N[NH+]1C | 0.921262 |
SVYPKALRDEYIMSKTLGSGAGEVKLAFERKTCKKVAIKIISKNVETEIEILKKLNHPCIIKIKNFFDAEDYYIVLELMEGGELFDKVVGNKRLKEATCKLYFYQMLLAVQYLHENGIIHRDLKPENVLLSSQEEDCLIKITDFGHSKILGETSLMRTLCGTPTYLAPEVLVSVGTAGYNRAVDCWSLGVILFICLSGYPPFSEHRTQVSLKDQITSGKYNFIPEVWAEVSEKALDLVKKLLVVDPKARFTTEEALRHPWLQDEDMKRKFQDLLSEENESTALPQ | NC(=N)N/N=C(/c1ccc(cc1)NC(=O)C1=C[C@@H]2C(=N1)C(=CC=C2)N(=O)=O)\C | 0.024 | 7.619789 | C/C(=N\NC(=N)N)c1ccc(NC(=O)C2=C[C@H]3C=CC=C([N+](=O)[O-])C3=N2)cc1 | 0.713997 |
VGVRVFAVGRHQVTLEESLAEGGFSTVFLVRTHGGIRCALKRMYVNNMPDLNVCKREITIMKELSGHKNIVGYLDCAVNSISDNVWEVLILMEYCRAGQVVNQMNKKLQTGFTEPEVLQIFCDTCEAVARLHQCKTPIIHRDLKVENILLNDGGNYVLCDFGSATNKFLNPQKDGVNVVEEEIKKYTTLSYRAPEMINLYGGKPITTKADIWALGCLLYKLCFFTLPFGESQVAICDGNFTIPDNSRYSRNIHCLIRFMLEPDPEHRPDIFQVSYFAFKFAAADCPVSNINNSSIPSALPEPMTAS | NC(=O)Nc1cc(sc1C(=O)N[C@H]1CCC[NH2+]C1)c1cccc(c1)F | 0.0331 | 7.480172 | NC(=O)Nc1cc(-c2cccc(F)c2)sc1C(=O)N[C@H]1CCC[NH2+]C1 | 0.624492 |
SVYPKALRDEYIMSKTLGSGEVKLAFERKTCKKVAIKIISKNVETEIEILKKLNHPCIIKIKNFFDAEDYYIVLELMEGGELFDKVVGNKRLKEATCKLYFYQMLLAVQYLHENGIIHRDLKPENVLLSSQEEDCLIKITDFGHSKILTSLMRTLCGTPTYLAPEVLVSVGTAGYNRAVDCWSLGVILFICLSGYPPFSEHRTQVSLKDQITSGKYNFIPEVWAEVSEKALDLVKKLLVVDPKARFTTEEALRHPWLQDEDMKRKFQDLLSEENETALPQ | NC(=N)N/N=C(/c1ccc(cc1)NC(=O)Nc1ccc(cc1)[C@H](/N=N/C(=N)N)C)\C | 0.24 | 6.619789 | C/C(=N\NC(=N)N)c1ccc(NC(=O)Nc2ccc([C@@H](C)/N=N/C(=N)N)cc2)cc1 | 0.072919 |
VMSSPALPAFLLCSTLLVIKMYVVAIITGQVRLRKKAFANPEDALRHGGPQYCRSDPDVERCLRAHRNDMETIYPFLFLGFVYSFLGPNPFVAWMHFLVFLVGRVAHTVAYLGKLRAPIRSVTYTLAQLPCASMALQILWEAARHL | Brc1[nH]c(nc1c1ccc(nc1)C#Cc1ccc(cc1)C(F)(F)F)c1c(F)cccc1Cl | 0.007 | 8.154902 | Fc1cccc(Cl)c1-c1nc(-c2ccc(C#Cc3ccc(C(F)(F)F)cc3)nc2)c(Br)[nH]1 | 1.057047 |
PLLQNTVHIDLSALNPELVQAVQHVVIGPSSLIVHFNEVIGRGHFGCVYHGTLLDNDGKKIHCAVKSLNRITDIGEVSQFLTEGIIMKDFSHPNVLSLLGICLRSEGSPLVVLPYMKHGDLRNFIRNETHNPTVKDLIGFGLQVAKGMKYLASKKFVHRDLAARNCMLDEKFTVKVADFGKLPVKWMALESLQTQKFTTKSDVWSFGVLLWELMTRGAPPYPDVNTFDITVYLLQGRRLLQPEYCPDPLYEVMLKCWHPKAEMRPSFSELVSRISAIFSTFIG | O=C([C@@H]1C=C[C@H](N(C1=O)c1ccc(cc1)F)C)Nc1ccc(c(c1)F)Oc1cc2cnn(c2cc1c1c[nH]nc1)C | 0.0047 | 8.327902 | C[C@@H]1C=C[C@@H](C(=O)Nc2ccc(Oc3cc4cnn(C)c4cc3-c3cn[nH]c3)c(F)c2)C(=O)N1c1ccc(F)cc1 | 1.167954 |
SGKIIGIDLGTTNSCVAIMDGTTPRVLENAEGDRTTPSIIAYTQDGETLVGQPAKRQAVTNPQNTLFAIKRLIGRRFQDEEVQRDVSIMPFKIIAADNGDAWVEVKGQKMAPPQISAEVLKKMKKTAEDYLGEPVTEAVITVPAYFNDAQRQATKDAGRIAGLEVKRIINEPTAAALAYGLDKGTGNRTIAVYDLGGGAFDISIIEIDEVDGEKTFEVLATNGDTHLGGEDFDSRLINYLVEEFKKDQGIDLRNDPLAMQRLKEAAEKAKIELSSAQQTDVNLPYITADATGPKHMNIKVTRAKLESLVEDLVNRSIEPLKVALQDAGLSVSDIDDVILVGGQTRMPMVQKKVAEFFGKEPRKDVNPDEAVAIGAAVQGGVLTGDVKDVLLLDVTPLSLGIETMGGVMTTLIAKNTTIPTKHSQVFSMGGAVTIHVLQGERKRAADNKSLGQFNLDGINPAPRGMPQIEVTFDIDADGILHVSAKDKNSGKEQKITIKASSGLNEDEIQKMVRDAEANAEADRKFEELVQTRNQGDHLLHSTRKQVEEAGDKLPADDKTAIESALTALETALKGEDKAAIEAKMQELAQVSQKLMEIAQQ | 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 | 1.38 | 5.860121 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O | -0.414089 |
GLKAAQKTLFPLRSIDDVVRLFAAELGREEPDLVLLSLVLGFVEHFLAVNRVIPTNVPELTFQPSPAPDGLTYFPVADLSIIAALYARFTAQIRGAVDLSLYPREGGVSSRELVKKVSDVIWNSLSRSYFKDRAHIQSLFSFITGTKLDSSGVAFAVVGACQALGLRDVHLALSEDHAWVVFGPNGEQTAEVTWHGKGNEDRRGQTVNAGVAERSWLYLKGSYMRCDRKMEVAFMVCAINPSIDLHTDSLELLQLQQKLLWLLYDLGHLERYPMALGNLADLEELEPTPGRPDPLTLYHKGIASAKTYYRDEHIYPYMYLAGYHCRNRNVREALQAWADTATVIQDYNYCREDEEIYKEFFEVANDVIPNLLKEAASLLEASALQDPECFAHLLRFYDGICKWEEGSPTPVLHVGWATFLVQSLGRFEGQVRQKVRIVSGTVAGTARGPVLTFQSEKMKGMKELLVATKINSSAIKLQLTA | COC(=O)N[C@H]1CCC[C@@H]1[C@](c1cccc(c1)F)([C@@H]1CC[N@H+](CC1)CC1CN(C1)c1ccc(cc1)S(=O)(=O)C1CN(C1)C(=O)CCC[NH+](C)C)C#N | 0.0033 | 8.481486 | COC(=O)N[C@H]1CCC[C@@H]1[C@](C#N)(c1cccc(F)c1)C1CC[NH+](CC2CN(c3ccc(S(=O)(=O)C4CN(C(=O)CCC[NH+](C)C)C4)cc3)C2)CC1 | 1.266413 |
NLPARICRDIELFHFDIGPFENMWPGIFVYMIHRSCGTSCFELEKLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNNGLFTDLERKGLLIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLEGHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNLHNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKLGIQPIPMMDRDKRDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACRDNLNQWEKVIR | COc1cc2ncnc(c2cc1OCCc1ccc2c(n1)cccc2)N1CCC[C@H](C1)c1ccccc1 | 0.012 | 7.920819 | COc1cc2ncnc(N3CCC[C@@H](c4ccccc4)C3)c2cc1OCCc1ccc2ccccc2n1 | 0.906981 |
CRPFYEAGELSQLTAFYEEGRNVMWMMLRSEPRPCFNQQLVTDIIHLARVARDSGLTFDFWVTGSLVPELFNVGGDLSFFVDAIRSGRRDQLMAYARSCIDGVYEIYTGFGTGAISIAMVEGSALGGGFEAALAHHYVLAQKGVKLGFPEIAFNLFPGMGGYSLVARKANRGLAESLIATGEAHAAEWYEDCGLIDETFDAGDAYLATRTFIDVTKPKLNGIRAMLRARERVFQLSRSELMDITEAWVHAAFTIEPKDLAYMERLVMLQ | CCCCCCCCCCCC(=O)O | 21.1 | 4.675717 | CCCCCCCCCCCC(=O)O | -1.173385 |
SLALSLTADQMVSALLDAEPPILYSEYDPTRPFSEASMMGLLTNLADRELVHMINWAKRVPGFVDLTLHDQVHLLECAWLEILMIGLVWRSMEHPGKLLFAPNLLLDRNQGKCVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNSGVYTFSTLKSLEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSHIRHMSNKGMEHLYSMKCKNVVPLSDLLLEMLDAHR | O[C@@H]1CCCCCc2cc(O)cc(c2C(=O)O[C@H](CCC1)C)O | 0.33 | 6.481486 | C[C@H]1CCC[C@H](O)CCCCCc2cc(O)cc(O)c2C(=O)O1 | -0.015744 |
MFENITTAPADPILGLADLLRADERPGKIDLGMGVYNDETGKTPVLTSVKKAEQYLLENETTKNYLGIDGIPEFGRCTQELLFGKGSALINDKRARTAQTPGGTGALRVAADFLAKNTSVRRVWVSNPSWPNHKSVFNSAGLEVREYAYYDAENHTLDFDALINSLNEAQAGDVVLFHGCCHNPTGIDPTLEQWQTLAQLSVEKGWLPLFDFAYQGFARGLEEDAEGLRAFAAMHKELIVASSYSKNFGLYNERVGTCTLVAADSETVDRAFSQMKAAIRVNYSSPPAHGASVVATILGNDALRAIWEQELTDMRQRIQRMRQLFVNTLQEKGANRDFSFTIKQNGMFFFGGLTKEQVLRLREEFGVYAVASGRLNVAGMTPDNLAPLCEAIVAVL | OC(=O)CCCC(=O)O | 1,500 | 2.823909 | O=C(O)CCCC(=O)O | -2.36054 |
KTVVVTTILESPYVMMKKNHEMLEGNERYEGYCVDLAAEIAKHCGFKYKLTIVGDGKYGARDADTKIWNGMVGELVYGKADIAIAPLTITLVREEVIDFSKPFMSLGISIMIKKGTPIESAEDLSKQTEIAYGTLDSGSTKEFFRRSKIAVFDKMWTYMRSAEPSVFVRTTAEGVARVRKSKGKYAFLLESTMNEYIEQRKPCDTMKVGGNLDSKGYGIATPKGSSLGNAVNLAVLKLNEQGLLDKLKNKWWYDKGEC | OC(=O)[C@H](Cc1o[nH]c(=O)c1Br)[NH3+] | 9.2 | 5.036212 | [NH3+][C@@H](Cc1o[nH]c(=O)c1Br)C(=O)O | -0.942279 |
KWDYDLRCGEYTLNLNEKTLIMGILNVTPDSFSDGGSYNEVDAAVRHAKEMRDEGAHIIDIGKVSVEEEIKRVVPMIQAVSKEVKLPISIDTYKAEVAKQAIEAGAHIINDIWGAKAEPKIAEVAAHYDVPIILMHNRDNMNYRNLMADMIADLYDSIKIAKDAGVRDENIILDPGIGFAKTPEQNLEAMRNLEQLNVLGYPVLLGTSRKSFIGHVLDLPVEERLEGTGATVCLGIEKGCEFVRVHDVKEMSRMAKMMDAMIG | COC(=O)C[C@H](c1nnc2c(c1O)c(=O)[nH]c(n2)N)C | 376 | 3.424812 | COC(=O)C[C@@H](C)c1nnc2nc(N)[nH]c(=O)c2c1O | -1.975314 |
FVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLFSLQLCGSEVLASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVEDVATSQDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTLDMEDCGYNIPQTDESRSHHHH | N=C1OC[C@]2(N1)c1cc(ccc1O[C@]1([C@H]2OCCC1)C)c1cccnc1F | 0.21 | 6.677781 | C[C@@]12CCCO[C@H]1[C@]1(COC(=N)N1)c1cc(-c3cccnc3F)ccc1O2 | 0.110096 |
GSHMTYPKYLLSPETIEALRKPTFDVWLWEPNEMLSCLEHMYHDLGLVRDFSINPVTLRRWLFCVHDNYRNNPFHNFRHCFCVAQMMYSMVWLCSLQEKFSQTDILILMTAAICHDLDHPGYNNTYQINARTELAVRYNDISPLENHHCAVAFQILAEPECNIFSNIPPDGFKQIRQGMITLILATDMARHAEIMDSFKEKMENFDYSNEEHMTLLKMILIKCCDISNEVRPMEVAEPWVDCLLEEYFMQSDREKSEGLPVAPFMDRDKVTKATAQIGFIKFVLIPMFETVTKLFPMVEEIMLQPLWESRDRYEELKRIDDAMKELQK | C[C@@H]1C[N@@H+](C[C@H]1c1nc(=O)c2c([nH]1)n(nc2)C1CCOCC1)Cc1ncccn1 | 0.008 | 8.09691 | C[C@@H]1C[N@H+](Cc2ncccn2)C[C@H]1c1nc(=O)c2cnn(C3CCOCC3)c2[nH]1 | 1.01987 |
SVGRSNLQALAGKTCGLAEDVLVELDPNAGMLAPVTAPLADALGAGLSEAFTPNGIPADVGTTAAPGINGSRARLPYNLDPARTPVLGSWRAGVQVPAMLRSGWYRLPTNEQRDRAPLLVVTAAGRFDSREVRLQWATDEQAAAGHHGGSMEFADVGAAPAWRNLRAPLSAIPSTATQVRLVADDQDLAPQHWIALTPPRIPRVRTLQNVVGAADPVFLDWLVGLAFPCQRPFGHQYGVDETPKWRILPDRITELLMRATTVASYLKDDWFRDWGALQRLTPYY | CCCCCCCCO[C@H]1O[C@@H]([C@H]([C@@H]1O)O)CO | 3.65 | 5.437707 | CCCCCCCCO[C@H]1O[C@H](CO)[C@@H](O)[C@@H]1O | -0.684889 |
RRSVYFCGSIRGGREDQALYARIVSRLRRYGKVLTEHVAEAAGGDQFIHEQNLNWLQQADVVVAEVTQPSLGVGYELGRAVALGKPILCLFRPQSGRVLSAMIRGAADGSRFQVWDYAEGEVETMLDRYFEAYLV | O[C@@H]1[C@H](O)[C@H](O[C@H]1n1cnc2c1ncnc2NC1CCCC1)COP(=O)(O)O | 0.6 | 6.221849 | O=P(O)(O)OC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)ncnc32)[C@H](O)[C@@H]1O | -0.182192 |
AALPDSVDWREKGCVTEVKYQGSCGASWAFSAVGALEAQLKLKTGKLVSLSAQNLVDCSTEKYGNKGCNGGFMTTAFQYIIDNKGIDSDASYPYKAMDQKCQYDSKYRAATCSKYTELPYGREDVLKEAVANKGPVSVGVDARHPSFFLYRSGVYYEPSCTQNVNHGVLVVGYGDLNGKEYWLVKNSWGHNFGEEGYIRMARNKGNHCGIASFPSYPEILQ | OCC(=O)N1CCc2c(C1)c(nn2CCC[NH+]1CCOCC1)c1ccc(c(c1)C#Cc1ccc(cc1)Cl)Cl | 0.22 | 6.657578 | O=C(CO)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(Cl)cc4)c3)nn2CCC[NH+]2CCOCC2)C1 | 0.097144 |
DNSYKMDYPEMGLCIIINNKNFHKSTGMTSRSGTDVDAANLRETFRNLKYEVRNKNDLTREEIVELMRDVSKEDHSKRSSFVCVLLSHGEEGIIFGTNGPVDLKKITNFFRGDRCRSLTGKPKLFIIQACRGTELDCGIETDDDMACHKIPVEADFLYAYSTAPGYYSWRNSKDGSWFIQSLCAMLKQYADKLEFMHILTRVNRKVATEFESFSFDATFHAKKQIPCIVSMLTKELYFYHQLHH | [NH3+]CCC(=O)N[C@H](C(=O)N[C@H](C(=O)N1C[C@@H](C[C@H]1C(=O)N[C@H](C(=O)C)CC(=O)O)O)CCC(=O)N)CC(C)C | 92 | 4.036212 | CC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)CC[NH3+] | -1.583358 |
NYTFRCLQMSSFANRSWSRTDSVVWLGDLQTHRWSNDSATISFTKPWSQGKLSNQQWEKLQHMFQVYRVSFTRDIQELVKMMSPKEDYPIEIQLSAGCEMYPGNASESFLHVAFQGKYVVRFWGTSWQTVPGAPSWLDLPIKVLNADQGTSATVQMLLNDTCPLFVRGLLEAGKSDLEKQEKPVAWLSSVPGHRQLVCHVSGFYPKPVWVMWMRGDQEQQGTHRGDFLPNADETWYLQATLDVEAGEEAGLACRVKHSSLGGQDIILYW | CCCCCCCCCCCCCCC[C@H]([C@@H](NC(=O)CCCCCCC)CO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O | 50 | 4.30103 | CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCC | -1.413589 |
SKVTTVVATPGQGPDRPQEVSYTDTKVIGNGSFGVVYQAKLCDSGELVAIKKVLQDKRFKNRELQIMRKLDHCNIVRLRYFFYSSVYLNLVLDYVPETVYRVARHYSRAKQTLPVIYVKLYMYQLFRSLAYIHSFGICHRDIKPQNLLLDPDTAVLKLCDFGSAKQLVRGEPNVSYICSRYYRAPELIFGATDYTSSIDVWSAGCVLAELLLGQPIFPGDSGVDQLVEIIKVLGTPTREQIREMKFPQIKAHPWTKVFRPRTPPEAIALCSRLLEYTPTARLTPLEACAHSFFDELRDPNVKLPNGRDTPALFNFTTQELSSNPPLATILIPPHARIQA | O/N=C\1/C(=C\2/C(=O)Nc3c2cccc3)/Nc2c1cccc2 | 0.022 | 7.657578 | O=C1Nc2ccccc2/C1=C1/Nc2ccccc2/C1=N\O | 0.738223 |
EAPNQALLRILKETEFKKIKVLGSGAFGTVYKGLWIPEGEKVKIPVAIKELREATSPKANKEILDEAYVMASVDNPHVCRLLGICLTSTVQLITQLMPFGCLLDYVREHKDNIGSQYLLNWCVQIAKGMNYLEDRRLVHRDLAARNVLVKTPQHVKITDFGRAKLLGAEEVPIKWMALESILHRIYTHQSDVWSYGVTVWELMTFGSKPYDGIPASEISSILEKGERLPQPPICTIDVYMIMVKCWMIDADSRPKFRELIIEFSKMARDPQRYLVIQGDERMHLPEEDMDDVVDADEYLIPQ | C[NH+]1CCN(CC1)c1ccc(cc1)Nc1ncc2c(n1)n(C(C)C)c(n2)Nc1ccccc1 | 0.005 | 8.30103 | CC(C)n1c(Nc2ccccc2)nc2cnc(Nc3ccc(N4CC[NH+](C)CC4)cc3)nc21 | 1.150727 |
VEKVFFVTSPIYYVNAAPHIGHVYSTLITDVIGRYHRVKGERVFALTGTDEHGQKVAEAAKQKQVSPYDFTTAVAGEFKKCFEQMDYSIDYFIRTTNEQHKAVVKELWTKLEQKGDIYLGRYEGWYSISDESFLTPQNITDGVDKDGNPCKVSLESGHVVTWVSEENYMFRLSAFRERLLEWYHANPGCIVPEFRRREVIRAVEKGLPDLSVSRARATLHNWAIPVPGNPDHVYVWLDALTNYLTGSRLRVDESGKEVSLVDDFNELERFPADVHVIGKDILKFHAIYWPAFLLSAGLPLPKKIVAHGWWTKGNVFDPVEKAEEFGYDALKYFLLRESGFSDDGDYSDKNMIARLNGELADTLGNLVMRCTSAKINVNGEWPSPAAYTEEDESLIQLIKDLPGTADHYYLIPDIQKAIIAVFDVLRAINAYVTDMAPWKLVKTDPERLRTVLYITLEGVRVTTLLLSPILPRKSVVIFDMLGVPEVHRKGIENFEFGAVPPGTRLGPAVEGEVLFSKRST | Clc1cc(Cl)cc(c1)C[NH2+]C[C@@H](CNc1nc2-c(n1)ccc[nH]2)C | 0.01 | 8 | C[C@H](CNc1nc2ccc[nH]c-2n1)C[NH2+]Cc1cc(Cl)cc(Cl)c1 | 0.957743 |
RAAVFDLDGVLALPAVFGVLGRTEEALALPRGLLNDAFQKGGPEGATTRLMKGEITLSQWIPLMEENCRKCSETAKVCLPKNFSIKEIFDKAISARKINRPMLQAALMLRKKGFTTAILTNTWLDDRAERDGLAQLMCELKMHFDFLIESCQVGMVKPEPQIYKFLLDTLKASPSEVVFLDDIGANLKPARDLGMVTILVQDTDTALKELEKVTGIQLLNTPAPLPTSCNPSDMSHGYVTVKPRVRLHFVELGSGPAVCLCHGFPESWYSWRYQIPALAQAGYRVLAMDMKGYGESSAPPEIEEYCMEVLCKEMVTFLDKLGLSQAVFIGHDWGGMLVWYMALFYPERVRAVASLNTPFIPANPNMSPLESIKANPVFDYQLYFQEPGVAEAELEQNLSRTFKSLFRASDESVLSMHKVCEAGGLFVNSPEEPSLSRMVTEEEIQFYVQQFKKSGFRGPLNWYRNMERNWKWACKSLGRKILIPALMVTAEKDFVLVPQMSQHMEDWIPHLKRGHIEDCGHWTQMDKPTEVNQILIKWLDSDARN | N#Cc1ccc(cc1)C(=O)NCC[C@H](c1ccc(cc1)S(=O)(=O)C)c1ccc(cc1)F | 0.006 | 8.221848 | CS(=O)(=O)c1ccc([C@@H](CCNC(=O)c2ccc(C#N)cc2)c2ccc(F)cc2)cc1 | 1.099965 |
PFTADKGKCGLPEIFDPPEELERKVWELARLVWQSSSVVFHTGAGISTASGIPDFRGPHGVWTMEERGLAPKFDTTFESARPTQTHMALVQLERVGLLRFLVSQNVDGLHVRSGFPRDKLAELHGNMFVEECAKCKTQYVRDTVVGTMGLKATGRLCTVACRGELRDTILDWEDSLPDRDLALADEASRNADLSITLGTSLQIRPSGNLPLATKRRGGRLVIVNLQPTKHDRHADLRIHGYVDEVMTRLMKHLGLEIPAWDGPRVLERALPPLPRPPTPKLE | c1ccc(cn1)[C@H]1Nc2ccccc2-n2c1ccc2 | 44 | 4.356547 | c1cncc([C@H]2Nc3ccccc3-n3cccc32)c1 | -1.377998 |
GPEMVRGQVFDVGPRYTNLSYIGEGAYGMVCSAYDNLNKVRVAIKKISPFEHQTYCQRTLREIKILLRFRHENIIGINDIIRAPTIEQMKDVYIVQDLMETDLYKLLKTQHLSNDHICYFLYQILRGLKYIHSANVLHRDLKPSNLLLNTTCDLKICDFGLARVADPDEYVATRWYRAPEIMLNSKGYTKSIDIWSVGCILAEMLSNRPIFPGKHYLDQLNHILGILGSPSQEDLNCIINLKARNYLLSLPHKNKVPWNRLFPNADSKALDLLDKMLTFNPHKRIEVEQALAHPYLEQYYDPSDEPIAEAPFKLDDLPKEKLKELIFEETARFQPGYR | [NH3+]CCCC[C@@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CCCNC(=N)N)C(C)C)CC(C)C)CC(=O)N)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)[NH3+])CCCNC(=N)N)CC(C)C)CCC(=O)N | 44 | 4.356547 | CC(C)C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]([NH3+])CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCC[NH3+])C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)C(C)C | -1.377998 |
ILGGREAEAHARPYMASVQLNGAHLCGGVLVAEQWVLSAAHCLEDAADGKVQVLLGAHSLSQPEPSKRLYDVLRAVPHPDSQPDTIDHDLLLLQLSEKATLGPAVRPLPWQRVDRDVAPGTLCDVAGWGIVNHAGRRPDSLQHVLLPVLDRATCNRRTHHDGAITERLMCAESNRRDSCKGDSGGPLVCGGVLEGVVTSGSRVCGNRKKPGIYTRVASYAAWIDSVLASA | O=C([C@H]1C[C@@H]1c1ccccc1)N[C@H]1C(=Nc2c1cc(F)cc2)C(=O)O | 500 | 3.30103 | O=C(O)C1=Nc2ccc(F)cc2[C@H]1NC(=O)[C@H]1C[C@@H]1c1ccccc1 | -2.054668 |
RLTPTMMLYSGRSQDGSHLLKSGRYLQQELPVRIAHRIKGFRSLPFIIGCNPTILHVHELYIRAFQKLTDFPPIKDQADEAQYCQLVRQLLDDHKDVVTLLAEGLRESRKHIEDEKLVRYFLDKTLTSRLGIRMLATHHLALHEDKPDFVGIICTRLSPKKIIEKWVDFARRLCEHKYGNAPRVRINGHVAARFPFIPMPLDYILPELLKNAMRATMESHLDTPYNVPDVVITIANNDVDLIIRISDRGGGIAHKDLDRVMDYGFGLPTSRAYAEYLGGSLQLQSLQGIGTDVYLRLRHID | OC(=O)CCCc1ccccc1 | 5.7 | 5.244125 | O=C(O)CCCc1ccccc1 | -0.80899 |
HFEEGERVLAKHSDCFYEAKVLKVEFKDNEWKYFVHYIGWNKSWDEWIRLDCLLKHS | OC(=O)[C@H](CCCC[N+](C)(C)C)[NH3+] | 690 | 3.161151 | C[N+](C)(C)CCCC[C@H]([NH3+])C(=O)O | -2.144341 |
SGPVPSRARVYTDVNTHRPREYWDYESHVVEWGNQDDYQLVRKLGRGKYSEVFEAINITNNEKVVVKILKPVKKKKIKREIKILENLRGGPNIITLADIVKDPVSRTPALVFEHVNNTDFKQLYQTLTDYDIRFYMYEILKALDYCHSMGIMHRDVKPHNVMIDHEHRKLRLIDWGLAEFYHPGQEYNVRVASRYFKGPELLVDYQMYDYSLDMWSLGCMLASMIFRKEPFFHGHDNYDQLVRIAKVLGTEDLYDYIDKYNIELDPRFNDILGRHSRKRWERFVHSENQHLVSPEALDFLDKLLRYDHQSRLTAREAMEHPYFYTVVKDQA | Clc1cccc(c1)Nc1nc2cc(ccc2c2c1ccnc2)C(=O)O | 0.01 | 8 | O=C(O)c1ccc2c(c1)nc(Nc1cccc(Cl)c1)c1ccncc12 | 0.957743 |
RFGVNTENEDHLAKELEDLNKWGLNIFNVAGYSHNRPLTIMYAIFQERDLLKTFRISSDTFITYMMTLEDHYHSDVAYHNSLHAADVAQSTHVLLSTPALDAVFTDLEILAAIFAAAIHDVDHPGVSNQFLINTNSELALMYNDESVLENHHLAVGFKLLQEEHCDIFMNLTKKQRQTLRKMVIDMVLATDMSKHMSLLADLKTMVETKKVTSSGVLLLDNYTDRIQVLRNMVHCADLSNPTKSLELYRQWTDRIMEEFFQQGDKERERGMEISPMDKHTASVEKSQVGFIDYIVHPLWETWADLVQPDAQDILDTLEDNRNWYQSMIP | FC(Oc1ccc(cc1OCC1CC1)C(=O)Nc1c(Cl)cncc1Cl)F | 0.00084 | 9.075721 | O=C(Nc1c(Cl)cncc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1 | 1.647365 |
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDTVYCPRHVICTAEDMLNPNYEDLLIRKSNHSFLVQAGNVQLRVIGHSMQNCLLRLKVDTSNPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNHTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGKFYGPFVDRQTAQAAGTDTTITLNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCAALKELLQNGMNGRTILGSTILEDEFTPFDVVRQCS | N=C[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C(C)C)NC(=O)[C@@H]([NH3+])C)CC(C)C)CCC(=O)N | 49 | 4.309804 | CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)[NH3+])C(C)C)C(=O)N[C@H](C=N)CCC(N)=O | -1.407964 |
DLDLQRVGARLAARAQIRDIRLLRTQAAVHRAPKQGLTYDLEFEPAVDADPATISAFVVRISCHLRIQNQADVATADFEFAALFDYHLQEGEDDPTEEELTAYAATTGRFALYPYIREYVYDLTGRLALPPLTLEILS | OC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CCCNC(=N)N)Cc1ccc(cc1)O)CO)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC1=CN=C2[C@H]1C=CC=C2)NC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(=O)O)[NH3+])CC1=NC=NC1)CCCNC(=N)N)CC(C)C | 1.9 | 5.721246 | CC(C)C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC1=NC=NC1)NC(=O)[C@H](CC1=CN=C2C=CC=C[C@@H]12)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H]([NH3+])CCC(=O)O)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O | -0.503118 |
QSMSLQGKVALVTGASRGIGQAIALELGRLGAVVIGTATSASGAEKIAETLKANGVEGAGLVLDVSSDESVAATLEHIQQHLGQPLIVVNNAEWFDVVNTNLNSLYRLSKAVLRGMTKARWGRIINIGSVVGAMGNAGQTNYAAAKAGLEGFTRALAREVGSRAITVNAVAPGFIDTDMTRELPEAQREALLGQIPLGRLGQAEEIAKVVGFLASDGAAYVTGATVPVNGGMYMS | c1ccc(cc1)n1nnc(n1)c1ccccc1OCc1ccco1 | 0.31 | 6.508638 | c1ccc(-n2nnc(-c3ccccc3OCc3ccco3)n2)cc1 | 0.001662 |
SMIPDFMSFTSHIDELYESAKKQSGGKVADYIPQLAKFSPDLWGVSVCTVDGQRHSTGDTKVPFCLQSCVKPLKYAIAVNDLGTEYVHRYVGKEPSGLRFNKLFLNEDDKPHNPMVNAGAIVVTSLIKQGVNNAEKFDYVMQFLNKMAGNEYVGFSNATFQSERESGDRNFAIGYYLKEKKCFPEGTDMVGILDFYFQLCSIEVTCESASVMAATLANGGFCPITGERVLSPEAVRNTLSLMHSCGMYDFSGQFAFHVGLPAKSGVAGGILLVVPNVMGMMCWSPPLDKMGNSVKGIHFCHDLVSLCNFHNYD | S=CCc1nnc(s1)NC(=O)Cc1ccccc1 | 3.3 | 5.481486 | O=C(Cc1ccccc1)Nc1nnc(CC=S)s1 | -0.656823 |
SKARVYADVNVLRPKEYWDYEALTVQWGEQDDYEVVRKVGRGKYSEVFEGINVNNNEKCIIKILKPVKKKKIKREIKILQNLCGGPNIVKLLDIVRDQHSKTPSLIFEYVNNTDFKVLYPTLTDYDIRYYIYELLKALDYCHSQGIMHRDVKPHNVMIDHELRKLRLIDWGLAEFYHPGKEYNVRVASRYFKGPELLVDLQDYDYSLDMWSLGCMFAGMIFRKEPFFYGHDNHDQLVKIAKVLGTDGLNVYLNKYRIELDPQLEALVGRHSRKPWLKFMNADNQHLVSPEAIDFLDKLLRYDHQERLTALEAMTHPYFQQVRAAEN | Oc1cc(O)c2c(c1)oc(cc2=O)c1ccc(c(c1)O)O | 0.35 | 6.455932 | O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12 | -0.032127 |
DDELYRQSLEIISRYLREQATGAKDTKPMGRSGATSRKALETLRRVGDGVQRNHETAFQGMLRKLDIKNEDDVKSLSRVMIHVFSDGVTNWGRIVTLISFGAFVAKHLKTINQESCIEPLAESITDVLVRTKRDWLVKQRGWDGFVEFFHV | OC(=O)c1cccc(c1)NC(=O)[C@H]1N=c2c(=C1CCCOc1cc(C)c(c(c1)C)Cl)ccc(c2c1c(C)nn(c1C)C)Cl | 0.023 | 7.638272 | Cc1cc(OCCCC2=c3ccc(Cl)c(-c4c(C)nn(C)c4C)c3=N[C@@H]2C(=O)Nc2cccc(C(=O)O)c2)cc(C)c1Cl | 0.725847 |
DACVHHIKRRDIVLKWELGEGAFGKVFLAECHNLLPEQDKMLVAVKALKEASESARQDFQREAELLTMLQHQHIVRFFGVCTEGRPLLMVFEYMRHGDLNRFLRSHGPDAKLLAGGEDVAPGPLGLGQLLAVASQVAAGMVYLAGLHFVHRDLATRNCLVGQGLVVKIGDFGMSRDIYSTDYYRVGGRTMLPIRWMPPESILYRKFTTESDVWSFGVVLWEIFTYGKQPWYQLSNTEAIDCITQGRELERPRACPPEVYAIMRGCWQREPQQRHSIKDVHARLQALAQAPPVYLDVL | O=C(Nc1cc(nn1c1ccccc1)C(C)(C)C)CSc1nnnn1c1ccc(cc1)O | 0.00874 | 8.058489 | CC(C)(C)c1cc(NC(=O)CSc2nnnn2-c2ccc(O)cc2)n(-c2ccccc2)n1 | 0.995239 |
LQSQFFIEHILQILPHRYPMLLVDRITELQANQKIVAYKNITFNEDVFNGHFPNKPIFPGVLIVEGMAQSGGFLAFTSLWGFDPEIAKTKIVYFMTIDKVKFRIPVTPGDRLEYHLEVLKHKGMIWQVGGTAQVDGKVVAEAELKAMIAERE | COCCN1/C(=N/c2ccccc2)/S/C(=C/c2ccc(o2)c2ccc(c(c2)C(=O)O)Cl)/C1=O | 4.3 | 5.366531 | COCCN1C(=O)/C(=C\c2ccc(-c3ccc(Cl)c(C(=O)O)c3)o2)S/C1=N\c1ccccc1 | -0.730518 |
ALKDQLIVNLLKEEQVPQNKITVVGVGAVGMACAISILMKDLADELALVDVIEDKLKGEMMDLQHGSLFLKTPKIVSSKDYSVTANSKLVIITAGARQQEGESRLNLVQRNVNIFKFIIPNVVKYSPQCKLLIVSNPVDILTYVAWKISGFPKNRVIGSGCNLDSARFRYLMGERLGVHPLSCHGWVLGEHGDSSVPVWSGVNVAGVSLKSLNPQLGTDADKEQWKDVHKQVVDSAYEVIKLKGYTSWAIGLSVADLAESIMKNLRRVHPISTMIKGLYGIKEDVFLSVPCILGQNGISDVVKVTLTPDEEARLKKSADTLWGIQKELQF | O=C(NCCC(=O)Nc1ccc2c(c1)sc(n2)C)NCCOc1ccc(cc1)CC(C(=O)O)C(=O)O | 0.13 | 6.886056 | Cc1nc2ccc(NC(=O)CCNC(=O)NCCOc3ccc(CC(C(=O)O)C(=O)O)cc3)cc2s1 | 0.243617 |
DAWEIPRESLRLEVKLGQGCFGECWMGTWNGTTRVAIKTLKPGTMSPEAFLQEAQVMKKLRHEKLVQLYAVVSEEPIYIVTEYMSKGSLLDFLKGEMGKYLRLPQLVDMAAQIASGMAYVERMNYVHRDLRAANILVGENLVCKVADFGPIKWTAPEAALYGRFTIKSDVWSFGILLTELTTKGRVPYPGMVNREVLDQVERGYRMPCPPECPESLHDLMCQCWRKDPEERPTFEYLQAFLEDYFTSTEPQYQPGENL | COCCn1c(C[C@H](C(=O)NC)C#N)c(c2c1ncnc2)C#Cc1cc(ccc1C)NC(=O)c1cccc(c1)C(F)(F)F | 0.044 | 7.356547 | CNC(=O)[C@H](C#N)Cc1c(C#Cc2cc(NC(=O)c3cccc(C(F)(F)F)c3)ccc2C)c2cncnc2n1CCOC | 0.545239 |
TTIAGLVFQDGVILGADTRATNDSVVADKSCEKIHFIAPKIYCCGAGVAADAEAVTQLIGSNIELHSLYTSREPRVVSALQMLKQHLFKYQGHIGAYLIVAGVDPTGSHLFSIHAHGSTDVGYYLSLGSGSLAAMAVLESHWKQDLTKEEAIKLASDAIQAGIWNDLGSGSNVDVCVMEIGKDAEYLRNYLTPNVREEKQKSYKFPRGTTAVLKESIVNICDIQEE | COc1ccc(cc1)C[C@@H](C(=O)N[C@H]([C@H](C(O)(C)C)O)Cc1ccccc1)NC(=O)[C@@H](NC(=O)C[NH+]1CCOCC1)C | 0.59 | 6.229148 | COc1ccc(C[C@H](NC(=O)[C@H](C)NC(=O)C[NH+]2CCOCC2)C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)C(C)(C)O)cc1 | -0.177513 |
RIKKISIEGNIAAGKSTFVNILKQLSEDWEVVPEPVARWSNELTMEQKNGGNVLQMMYEKPERWSFTFQTYACLSRIRAQLASLNGKLKDAEKPVLFFERSVYSDRYIFASNLYESESMNETEWTIYQDWHDWMNNQFGQSLELDGIIYLQATPETCLHRIYLRGRNEEQGIPLEYLEKLHYKHESWLLHRTLKTNFDYLQEVPILTLDVNEDFKDKYESLVEKVKEFLSTL | FCCOc1cc(ccc1OC)c1scc(n1)CSc1nc(N)cc(n1)N | 0.7457 | 6.127436 | COc1ccc(-c2nc(CSc3nc(N)cc(N)n3)cs2)cc1OCCF | -0.242719 |
PMVTAATSLRRALENPDSFIVAPGVYDGLSARVALSAGFDALYMTGAGTAASVHGQADLGICTLNDMRANAEMISNISPSTPVIADADTGYGGPIMVARTTEQYSRSGVAAFHIEDQVQTKRCGHLAGKILVDTDTYVTRIRAAVQARQRIGSDIVVIARTDSLQTHGYEESVARLRAARDAGADVGFLEGITSREMARQVIQDLAGWPLLLNMVEHGATPSISAAEAKEMGFRIIIFPFAALGPAVAAMREAMEKLKRDGIPGLDKEMTPQMLFRVCGLDESMKVDAQAGGAAFDGGVDL | OC(=O)C(C(C(=O)O)(O)O)(F)F | 2.5 | 5.60206 | O=C(O)C(O)(O)C(F)(F)C(=O)O | -0.579526 |
MEAVPRMPMIWLDLKEAGDFHFQPAVKKFVLKNYGENPEAYNEELKKLELLRQNAVRVPRDFEGCSVLRKYLGQLHYLQSRVPMGSGQEAAVPVTWTEIFSGKSVAHEDIKYEQACILYNLGALHSMLGAMDKRVSEEGMKVSCTHFQCAAGAFAYLREHFPQAYSVDMSRQILTLNVNLMLGQAQECLLEKSMLDNRKSFLVARISAQVVDYYKEACRALENPDTASLLGRIQKDWKKLVQMKIYYFAAVAHLHMGKQAEEQQKFGERVAYFQSALDKLNEAIKLAKGQPDTVQDALRFTMDVIGGKYNSAKKDNDFIYHEAVPALDTLQPVKGAPLVKPLPVNPTDPAVTGPDIFAKLV | [NH3+]CCCC[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)O)[C@H](O)C)C)CC1=CN=C2[C@@H]1C=CC=C2)C)C)CC(C)C)CCC(=O)N)NC(=O)[C@H]([C@H](CC)C)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)[NH3+])CC(=O)O | 89 | 4.05061 | CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]([NH3+])CC(=O)O)C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC1=CN=C2C=CC=C[C@H]12)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)[C@@H](C)O | -1.574128 |
IVGGKVCPKGECPWQVLLLVNGAQLCGGTLINTIWVVSAAHCFDKIKNWRNLIAVLGEHDLSEHDGDEQSRRVAQVIIPSTYVPGTTNHDIALLRLHQPVVLTDHVVPLCLPERTFSERTLAFVRFSLVSGWGQLLDRGATALELMVLNVPRLMTQDCLQQSRKVGDSPNITEYMFCAGYSDGSKDSCKGDSGGPHATHYRGTWYLTGIVSWGQGCATVGHFGVYTRVSQYIEWLQKLMRSEPRPGVLLRAPFP | OC[C@H](C(C)(C)C)NC(=O)c1ccc(c(c1)C(=O)O)c1ccc(nc1C(=O)Nc1ccc(cc1)C(=N)N)OC | 0.005 | 8.30103 | COc1ccc(-c2ccc(C(=O)N[C@H](CO)C(C)(C)C)cc2C(=O)O)c(C(=O)Nc2ccc(C(=N)N)cc2)n1 | 1.150727 |
RVKKLINSQISLLIGKGLHEFDSLRDPEVNDFRTKMRQFCEEAAAHRQQLGWVEWLQYSFPLQLEPSARGNRALLVNVKFEGSEESFTFQVSTKDMPLALMACALRKKATVFRQPLVEQPEEYALQVNGRHEYLYGNYPLCHFQYICSCLHSGLTPHLTMVHSSSILAMRDEQSNSLWSLEQPFSIELIEGRKVNADERMKLVVQAGLFHGNEMLCKTVSSSEVNVCSEPVWKQRLEFDISVCDLPRMARLCFALYAVVDCPIAWANLMLFDYKDQLKTGERCLYMWPSVLLNPAGTVRGNPNTESAAALVIYLPEVAPHPVYFPALEKILELGRHGERGRITEEEQLQLREILERELYEHEKDLVWKMRHEVQEHFPEALARLLLVTKWNKHEDVAQMLYLLCSWPELPVLSALELLDFSFPDCYVGSFAIKSLRKLTDDELFQYLLQLVQVLKYESYLDCELTKFLLGRALANRKIGHFLFWHLRSEMHVPSVALRFGLIMEAYCRGSTHHMKVLMKQGEALSKLKALNDFVKVSSQKTTKPQTKEMMHMCMRQETYMEALSHLQSPLDPSTLLEEVCVEQCTFMDSKMKPLWIMYSSEEAGSAGNVGIIFKNGDDLRQDMLTLQMIQLMDVLWKQEGLDLRMTPYGCLPTGDRTGLIEVVLHSDTIANIQLNKSNMAATAAFNKDALLNWLKSKNPGEALDRAIEEFTLSCAGYCVATYVLGIGDRHSDNIMIRESGQLFHIDFGHFLGNERVPFILTYDFVHVIQQGKTNNSEKFERFRGYCERAYTILRRHGLLFLHLFALMRAAGLPELSCSKDIQYLKDSLALGKTEEEALKHFRVKFNEALRESWKTKVN | COc1ncc(cc1NS(=O)(=O)C)c1cc(NC(=O)C[NH+]2CCOCC2)c2c(c1)coc2 | 0.158 | 6.801343 | COc1ncc(-c2cc(NC(=O)C[NH+]3CCOCC3)c3cocc3c2)cc1NS(C)(=O)=O | 0.189309 |
SMNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELPTEET | COc1ccc(cc1)/C=C(/C(=O)N1CC(=O)Nc2c1cccc2)\c1ccccc1 | 26 | 4.585027 | COc1ccc(/C=C(/C(=O)N2CC(=O)Nc3ccccc32)c2ccccc2)cc1 | -1.231524 |
Subsets and Splits