Datasets:
jglaser
/
binding_affinity

Dataset card Data Studio Files Community
2
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
GEFQRKLYKELVKNYNPDVIPTQRDRPVTVYFSLSLLQIMDVDEKNQVVDVVFWLQMSWTDHYLQWNVSEYPGVKQVSVPISSLWVPDLAAYNAISKPEVLTPQLALVNSSGHVQYLPSIRQRFSCDVSGVDTESGATCKLKFGSWTHHSRELDLQMQEADISGYIPYSRFELVGVTQKRSERFYECCKEPYPDVTFTVTFRKKG
Fc1ccc(c(c1)F)NC(=O)N1CCCC1
132
3.879426
O=C(Nc1ccc(F)cc1F)N1CCCC1
-1.68387
GIQGLAKLIADVAPSAIRENDIKSYFGRKVAIDASMSIYQFLITTSHLMGMFYRTIRMMENGIKPVYVFDGKPPQLKSGEVKVTKQHNDECKHLLSLMGIPYLDAPSEAEASCAALVKAGKVYAAATEDMDCLTFGSPVLMRHLTKLPIQEFHLSRILQELGLNQEQFVDLCILLGSDYCESIRGIGPKRAVDLIQKHKSIEEIVRRLDPNKYPVPENWLHKEAHQLFLEPEVLDPESVELKWSEPNEEELIKFMCGEKQFSEERIRSGVKRLSKSRQGSTLE
On1c(=O)n(C[C@H]2COc3c(O2)cccc3)c2c(c1=O)scc2
0.182
6.739929
O=c1c2sccc2n(C[C@H]2COc3ccccc3O2)c(=O)n1O
0.149938
NYTFRCLQMSSFANRSWSRTDSVVWLGDLQTHRWSNDSATISFTKPWSQGKLSNQQWEKLQHMFQVYRVSFTRDIQELVKMMSPKEDYPIEIQLSAGCEMYGNASESFLHVAFQGKYVVRFWGTSWQTVPGAPSWLDLPIKVLNADQGTSATVQMLLNDTCPLFVRGLLEAGKSDLEKQEKPVAWLSSVPSSAHGHRQLVCHVSGFYPKPVWVMWMRGDQEQQGTHRGDFLPNADETWYLQATLDVEAGEEAGLACRVKHSSLGGQDIILYWGSLHHILDAQKMVWNHRHHHH
CCCCCCCCCCCCCC[C@H]([C@H]([C@@H](NC(=O)CCCCCCCCC/C=C\C/C=C/CCCCC)CO[C@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)O)O
0.064
7.19382
CCCCC/C=C/C/C=C\CCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC
0.440918
FVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLFSLQLCGAGFPLNQSEVLASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVEDVATSQDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTLDMEDCGYNI
CCC[C@@H](C(=O)O)[NH2+]C[C@H]([C@H](Cc1cccs1)NC(=O)[C@H](Cc1cccs1)NC(=O)[C@H]([C@H](CC)C)NC(=O)[C@H](CCC(=O)O)[NH3+])O
9.4
5.026872
CCC[C@H]([NH2+]C[C@@H](O)[C@H](Cc1cccs1)NC(=O)[C@H](Cc1cccs1)NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])CCC(=O)O)[C@@H](C)CC)C(=O)O
-0.948267
TWRRFDVAYHDPDLDRLILAARPLLSESPGRSWFQRHWVRGPHLELWFDHPEPSWERVREVLGTHLRAHPSRTRIDPDRLLPQHRRLALAEQIDEPLLPFYDDNTLHRAVPRSRVHVLGSAAAEDLFHDFHAAASTAAFDQLDAVVAGESRLGLAFELMIAAAHAHAEGGITGGFVSFRSHAEAFLAGAAGLRERWEAEYRTRAEALRAQVAAVVTGTPRGRAWTGLLDGFAGRGDELIASGALTPDTEFHRALRANRTWHDEVLRSPSFRRYRLLLNLTYLQMSRLGVTAVQRSLLCHFAASAVEEEYGVSAIEIAVG
[NH3+]Cc1scc(n1)c1scc(n1)c1nc(ccc1c1scc(n1)C(=O)O)c1scc(n1)C(=O)O
21
4.677781
[NH3+]Cc1nc(-c2nc(-c3nc(-c4nc(C(=O)O)cs4)ccc3-c3nc(C(=O)O)cs3)cs2)cs1
-1.172062
KYRVRKNVLHLTDTEKRDFVRTVLILKEKGIYDRYIAWHGAAGKFHTPPGSDRNAAHMSSAFLPWHREYLLRFERDLQSINPEVTLPYWEWETDAQMQDPSQSQIWSADFMGGNGNPIKDFIVDTGPFAAGRWTTIDEQGNPSGGLKRNFGATKEAPTLPTRDDVLNALKITQYDTPPWDMTSQNSFRNQLEGFINGPQLHNRVHRWVGGQMGVVPTAPNDPVFFLHHANVDRIWAVWQIIHRNQNYQPMKNGPFGQNFRDPMYPWNTTPEDVMNHRKLGYVYDIEL
CC(=O)N1CCC(CC1)Cc1ccc(cc1)F
25.110001
4.600153
CC(=O)N1CCC(Cc2ccc(F)cc2)CC1
-1.221827
GSHMHESKEWYHASLTRAQAEHMLMRVPRDGAFLVRKRNEPNSYAISFRAEGKIKHCRVQQEGQTVMLGNSEFDSLVDLISYYEKHPLYRKMKLRYPINEE
OC[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)N[C@H](C(=O)O)CCC(=O)O)CC(=O)O)C(C)C)Cc1ccc(cc1)OP(=O)(O)O)C(C)C)NC(=O)[C@H](CO)[NH3+]
3.21
5.493495
CC(C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H]([NH3+])CO)C(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)O)C(C)C
-0.649125
MSRSKVFFDITIGGKASGRIVMELYDDVVPKTAGNFRALCTGENGIGKSGKPLHFKGSKFHRIIPNFMIQGGDFTRGNGTGGESIYGEKFPDENFKEKHTGPGVLSMANAGPNTNGSQFFLCTVKTEWLDGKHVVFGRVVEGLDVVKAVESNGSQSGKPVKDCMIADCGQLK
[NH3+]CC(=O)N1CCC[C@H]1C(=O)O
49,000
1.309804
[NH3+]CC(=O)N1CCC[C@H]1C(=O)O
-3.331201
IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN
OC[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@H]3N(C(=O)[C@H]4N(C(=O)[C@@H](NC1=O)[C@H](CC)C)CCC4)CCC3)[C@H](CC)C)C(=O)N[C@@H](CC(=O)N)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N1[C@H](C(=O)N[C@H](C(=O)N2)[C@H](O)C)O1)CC(=O)N)[C@H](O)C
0.0007
9.154902
CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N1O[C@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N2
1.698126
GQLALFSVSDKTGLVEFARNLTALGLNLVASGGTAKALRDAGLAVRDVSELTGFPEMLGGRVKTLHPAVHAGILARNIPEDNADMARLDFNLIRVVACNLYPFVKTVASPGVTVEEAVEQIDIGGVTLLRAAAKNHARVTVVCEPEDYVVVSTEMQSSESKDTSLETRRQLALKAFTHTAQYDEAISDYFRKQYSKGVSQMPLRYGMNPHQTPAQLYTLQPKLPITVLNGAPGFINLCDALNAWQLVKELKEALGIPAAASFKHVSPAGAAVGIPLSEDEAKVCMVYDLYKTLTPISAAYARARGADRMSSFGDFVALSDVCDVPTAKIISREVSDGIIAPGYEEEALTILSKKKNGNYCVLQMDQSYKPDENEVRTLFGLHLSQKRNNGVVDKSLFSNVVTKNKDLPESALRDLIVATIAVKYTQSNSVCYAKNGQVIGIGAGQQSRIHCTRLAGDKANYWWLRHHPQVLSMKFKTGVKRAEISNAIDQYVTGTIGEDEDLIKWKALFEEVPELLTEAEKKEWVEKLTEVSISSDAFFPFRDNVDRAKRSGVAYIAAPSGSAADKVVIEACDELGIILAHTNLRLFHH
NC(=O)c1ccc(cc1)S(=O)(=O)Nc1ccc2c(c1)c(=O)[nH]c(n2)N
0.006
8.221848
NC(=O)c1ccc(S(=O)(=O)Nc2ccc3nc(N)[nH]c(=O)c3c2)cc1
1.099965
KLKLSDWFNPFKRPEVVTMTKWKAPVVWEGTYNRAVLDNYYAKQKITVGLTVFAVGRYIEHYLEEFLTSANKHFMVGHPVIFYIMVDDVSRMPLIELGPLRSFKVFKIKPEKRWQDISMMRMKTIGEHIVAHIQHEVDFLFCMDVDQVFQDKFGVETLGESVAQLQAWWYKADPNDFTYERRKESAAYIPFGEGDFYYHAAIFGGTPTQVLNITQECFKGILKDKKNDIEAQWHDESHLNKYFLLNKPTKILSPEYCWDYHIGLPADIKLVKMSWQTKEYNVVRNNV
O[C@@H]1[C@@H](CO[P@](=O)(OP(=O)(O)O)O)O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O
258
3.58838
O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
-1.870453
DHINLKVAGQDGSVVQFKIKRHTPLSKLMKAYCERQGLSMRQIRFRFDGQPINETDTPAQLEMEDEDTIDVFQQQTG
SC[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)CCC(=O)O)COP(=O)(O)O)CC(=O)O)COP(=O)(O)O)[C@H](CC)C)C(C)C)[C@H](CC)C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H]([C@H](O)C)NC(=O)[C@H](CC(=O)O)[NH3+])C
53.5
4.271646
CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])CC(=O)O)[C@@H](C)O)[C@@H](C)CC)C(C)C)C(=O)N[C@@H](COP(=O)(O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](COP(=O)(O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)O
-1.432426
APQQINDIVHRTITPLIEQQKIPGMAVAVIYQGKPYYFTWGYADIAKKQPVTQQTLFELGSVSKTFTGVLGGDAIARGEIKLSDPTTKYWPELTAKQWNGITLLHLATYTAGGLPLQVPDEVKSSSDLLRFYQNWQPAWAPGTQRLYANSSIGLFGALAVKPSGLSFEQAMQTRVFQPLKLNHTWINVPPAEEKNYAWGYREGKAVHVSPGALDAEAYGVKSTIEDMARWVQSNLKPLDINEKTLQQGIQLAQSRYWQTGDMYQGLGWEMLDWPVNPDSIIIALAARPVKAITPPTPAVRASWVHKTGATGGFGSYVAFIPEKELGIVMLANKNYPNPARVDAAWQILNALQ
OC(=O)c1ccc(c(c1)O)N
19,000
1.721246
Nc1ccc(C(=O)O)cc1O
-3.067434
KLKLSDWFNPFKRPEVVTMTKWKAPVVWEGTYNRAVLDNYYAKQKITVGLTVFAVGRYIEHYLEEFLTSANKHFMVGHPVIFYIMVDDVSRMPLIELGPLRSFKVFKIKPEKRWQDISMMRMKTIGEHIVAHIQHEVDFLFCMDVDQVFQDKFGVETLGESVAQLQAWWYKADPNDFTYERRKESAAYIPFGEGDFYYHAAIFGGTPTQVLNITQECFKGILKDKKNDIEAQWHDESHLNKYFLLNKPTKILSPEYCWDYHIGLPADIKLVKMSWQTK
OC[C@H]1O[C@H](O[P@@](=O)(O[P@@](=O)(OC[C@H]2O[C@H]([C@@H]([C@@H]2O)O)n2ccc(=O)[nH]c2=O)O)O)[C@@H]([C@H]([C@H]1O)O)F
245
3.610834
O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3F)[C@@H](O)[C@H]2O)c(=O)[nH]1
-1.856059
ASSGYRSVVYFVNWAIYGRNHNPQDLPVERLTHVLYAFANVRPETGEVYMTDSWADIEKHYPGDSWSDTGNNVYGCIKQLYLLKKQNRNLKVLLSIGGWTYSPNFAPAASTDAGRKNFAKTAVKLLQDLGFDGLDIDWEYPENDQQANDFVLLLKEVRTALDSYSAANAGGQHFLLTVASPAGPDKIKVLHLKDMDQQLDFWNLMAYDYAGSFSSLSGHQANVYNDTSNPLSTPFNTQTALDLYRAGGVPANKIVLGMPLYGRSFANTDGPGKPYNGVGQGSWENGVWDYKALPQAGATEHVLPDIMASYSYDATNKFLISYDNPQVANLKSGYIKSLGLGGAMWWDSSSDKTGSDSLITTVVNALGGTGVFEQSQNELDYPVSQYDNLRNGMQT
CNC(=O)NC(=N)NCCC[C@@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)O)CC(=O)O)Cc1ccccc1)C)NC(=O)C
5.1
5.29243
CNC(=O)NC(=N)NCCC[C@H](NC(C)=O)C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)O
-0.778023
TLGNTTSSVILTNYMDTQYYGEIGIGTPPQTFKVVFDTGSSNVWVPSSKCSRLYTACVYHKLFDASDSSSYKHNGTELTLRYSTGTVSGFLSQDIITVGGITVTQMFGEVTEMPALPFMLAEFDGVVGMGFIEQAIGRVTPIFDNIISQGVLKEDVFSFYYNRDSENSQSLGGQIVLGGSDPQHYEGNFHYINLIKTGVWQIQMKGVSVGSSTLLCEDGCLALVDTGASYISGSTSSIEKLMEALGAKKRLFDYVVKCNEGPTLPDISFHLGGKEYTLTSADYVFQESYSSKKLCTLAIHAMDIPPPTGPTWALGATFIRKFYTEFDRRNNRIGFALAR
O=C(c1cccc(c1)CN1C(=N)N[C@](CC1=O)(C)C(C)C)NCc1ccccc1
0.056
7.251812
CC(C)[C@]1(C)CC(=O)N(Cc2cccc(C(=O)NCc3ccccc3)c2)C(=N)N1
0.478095
ERRRRNKMTAYITELSDMVPTCSALARKPDKLTILRMAVSHMKSLTDQELKHLILEAADGFLFIVSCETGRVVYVSDSVTPVLNQPQSEWFGSTLYDQVHPDDVDKLREQLSTSRRSFICRMRCPHFVVVHCTGYIKAFCLVAIGRLQVPTEFISRHNIEGIFTFVDHRCVATVGYQPQELLGKNIVEFCHPEDQQLLRDSFQQVVKLKGQVLSVMFRFRSKTREWLWMRTSSFTFQNPYSDEIEYIICTNTNV
Nc1ccc2c(c1)nc1c(c2)ccc(c1)N
0.031
7.508638
Nc1ccc2cc3ccc(N)cc3nc2c1
0.642741
MENFQKVEKIGEGTYGVVYKARNKLTGEVVALKKITAIREISLLKELNHPNIVKLLDVIHTENKLYLVFEFLHQDLKKFMDASALTGIPLPLIKSYLFQLLQGLAFCHSHRVLHRDLKPQNLLINTEGAIKLADFGLVTLWYRAPEILLGCKYYSTAVDIWSLGCIFAEMVTRRALFPGDSEIDQLFRIFRTLGTPDEVVWPGVTSMPDYKPSFPKWARQDFSKVVPPLDEDGRSLLSQMLHYDPNKRISAKAALAHPFFQDVTKPVPHLRL
O=C(C1=NN=C[C@@H]1NC(=O)c1c(F)cccc1F)N[C@H]1CCC[NH2+]C1
0.044
7.356547
O=C(N[C@H]1CCC[NH2+]C1)C1=NN=C[C@@H]1NC(=O)c1c(F)cccc1F
0.545239
GANKTVVVTTILESPYVMMKKNHEMLEGNERYEGYCVDLAAEIAKHCGFKYKLTIVGDGKYGARDADTKIWNGMVGELVYGKADIAIAPLTITYVREEVIDFSKPFMSLGISIMIKKGTPIESAEDLSKQTEIAYGTLDSGSTKEFFRRSKIAVFDKMWTYMRSAEPSVFVRTTAEGVARVRKSKGKYAYLLESTMNEYIEQRKPCDTMKVGGNLDSKGYGIATPKGSSLGNAVNLAVLKLSEQGLLDKLKNKWWYDKGECGS
CCN1CNS(=O)(=O)c2c1cccn2
9.8
5.008774
CCN1CNS(=O)(=O)c2ncccc21
-0.959869
GSNRPNRLIVDEAINEDNSVVSLSQPKMDELQLFRGDTVLLKGKKRREAVCIVLSDDTCSDEKIRMNRVVRNNLRVRLGDVISIQPCPDVKYGKRIHVLPIDDTVEGITGNLFEVYLKPYFLEAYRPIRKGDIFLVRGGMRAVEFKVVETDPSPYCIVAPDTVIHCEGEPIKRA
OC[C@@H](C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CC(C)C)CCCNC(=N)N)CC(=O)N)CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)[NH3+])CCCNC(=N)N)C
221
3.655608
CC(C)C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]([NH3+])Cc1ccccc1)C(=O)O
-1.827355
SPAIPVIITAVYSVVFVVGLVGNSLVMFVIIRYTKMKTATNIYIFNLALADALVTTTMPFQSTVYLMNSWPFGDVLCKIVLSIDYYNMFTSIFTLTMMSVDRYIAVCHPVKALDFRTPLKAKIINICIWLLSSSVGISAIVLGGTKVREDVDVIECSLQFPDDDYSWWDLFMKICVFIFAFVIPVLIIIVCYTLMILRLKSVRLLSGNIFEMLRIDEGLRLKIYKDTEGYYTIGIGHLLTKSPSLNAAKSELDKAIGRNTNGVITKDEAEKLFNQDVDAAVRGILRNAKLKPVYDSLDAVRRAALINMVFQMGETGVAGFTNSLRMLQQKRWDEAAVNLAKSRWYNQTPNRAKRVITTFRTGTWDAYREKDRNLRRITRLVLVVVAVFVVCWTPIHIFILVEALGSAALSSYYFCIALGYTNSSLNPILYAFLDENFKRCFRDFCFP
Oc1ccc2c(c1)C[NH2+][C@H](C2)C(=O)N[C@@H](C(C)C)C[N@@H+]1CC[C@@]([C@H](C1)C)(C)c1cccc(c1)O
0.00032
9.49485
CC(C)[C@@H](C[N@@H+]1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)NC(=O)[C@H]1Cc2ccc(O)cc2C[NH2+]1
1.91606
DCHLSDMLQQLHSVNASKPSERVRQEEAEDPACIPIFWVSKWVDYSDKYGLGYQLCDNSVGVLFNDSTRLILYNDGDSLQYIERDGTESYLTVSSHPNSLMKKITLLKYFRNYMSEHLLKAGANITPREGDELARLPYLRTWFRTRSAIILHLSNGSVQINFFQDHTKLILCPLMAAVTYIDEKRDFRTYRLSLLEEYGCCKELASRLRYARTMVDKLLSS
OC[C@@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)CCCC[NH3+])[C@H](OP(=O)(O)O)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])C)C)CO
0.25
6.60206
C[C@H]([NH3+])C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCC[NH3+])C(=O)O)[C@@H](C)OP(=O)(O)O
0.061553
DVLAKELEDVNKWGLHVFRIAELSGNRPLTVIMHTIFQERDLLKTFKIPVDTLITYLMTLEDHYHADVAYHNNIHAADVVQSTHVLLSTPALEAVFTDLEILAAIFASAIHDVDHPGVSNQFLINTNSELALMYNDSSVLENHHLAVGFKLLQEENCDIFQNLTKKQRQSLRKMVIDIVLATDMSKHMNLLADLKTMVETKKVTSSGVLLLDNYSDRIQVLQNMVHCADLSNPTKPLQLYRQWTDRIMEEFFRQGDRERERGMEISPMCDKHNASVEKSQVGFIDYIVHPLWETWADLVHPDAQDILDTLEDNREWYQSTIP
OCCN(C(=O)C[C@@H]1ON=C(C1)c1ccc(c(c1)OC1CCCC1)OC)CCO
17
4.769551
COc1ccc(C2=NO[C@@H](CC(=O)N(CCO)CCO)C2)cc1OC1CCCC1
-1.11323
KRQWALEDFEIGRPLGKGKFGNVYLAREKQSKFILALKVLFKAQLEKAGVEHQLRREVEIQSHLRHPNILRLYGYFHDATRVYLILEYAPLGTVYRELQKLSKFDEQRTATYITELANALSYCHSKRVIHRDIKPENLLLGSAGELKIADFGWSVHAPSSRRTTLCGTLDYLPPEMIEGRMHDEKVDLWSLGVLCYEFLVGKPPFEANTYQETYKRISRVEFTFPDFVTEGARDLISRLLKHNPSQRPMLREVLEHPWITANSSK
O=c1[nH]c2ncccc2c2c1cccc2
5.54
5.25649
O=c1[nH]c2ncccc2c2ccccc12
-0.801063
EMQLTPFLILLRKTLEQLQEKDTGNIFSEPVPLSEVPDYLDHIKKPMDFFTMKQNLEAYRYLNFDDFEEDFNLIVSNCLKYNAKDTIFYRAAVRLREQGGAVLRQARRQAEKM
CCn1c2ccc(cc2[nH]c(=O)c1=O)C(=O)N[C@@H](c1nccn1C)c1cccc(c1)F
50
4.30103
CCn1c(=O)c(=O)[nH]c2cc(C(=O)N[C@H](c3cccc(F)c3)c3nccn3C)ccc21
-1.413589
TTVRDACARTLENTARTLHLGASGTEFVAAFRAMTDHWGAARPHDLPLSDVSPDGSPVEYAVDLGGLAPALQFAMEPLTAGVPARDPLAARAIMPLLAGRYGADATRWSALADRLLPDDAHGPHVSMYGAEVRAGAPIRFKAWFYLNVTGPDGAFNLLYSALERMGTTHLWPVVQAHVHRAGEDVPFLLSLDLSDDPAARVKVYFRHFAADVEEVAAVLKAYPGFEPGEVRAFCKVMMGGRRRFSDQPAVTCVSLLDAQTFDRTAATLYVPLWTYAEHDGEVRQRVHRTLAAWPEALYRYDSVLAGIAHRGLDAGTGIHNYISWQPGRTRPRMKVYLSPEMHDVTPPPLGVSQ
OC(=O)[C@H](CC1=CN=C2[C@@H]1C=CC=C2)[NH3+]
4.4
5.356547
[NH3+][C@@H](CC1=CN=C2C=CC=C[C@H]12)C(=O)O
-0.736919
AEAGITGTWYNQLGSTFIVTAGADGALTGTYESAVGNAESRYVLTGRYDSAPATDGSGTALGWTVAWKNNYRNAHSATTWSGQYVGGAEARINTQWLLTSGTTEANAWKSTLVGHDTFTKVKP
OC[C@@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@H](O)C)CC(=O)N)CCC(=O)N)Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)[NH3+]
125
3.90309
C[C@@H](O)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@@H]([NH3+])Cc1ccccc1)C(=O)O
-1.6687
HWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHSFQVTFDDSQDKAVLKGGPLDGTYRLLQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDVGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTEGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLAECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK
O=C(Cn1cnc2c1ncnc2N)NCCc1ccc(cc1)S(=O)(=O)N
0.0114
7.943095
Nc1ncnc2c1ncn2CC(=O)NCCc1ccc(S(N)(=O)=O)cc1
0.921262
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDTVYCPRHVICTAEDMLNPNYEDLLIRKSNHSFLVQAGNVQLRVIGHSMQNCLLRLKVDTSNPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNHTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGKFYGPFVDIQTAQAAGTDTTITLNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCAALKELLQNGMNGRTILGSTILEDEFTPFDVVRQCSGVTFQ
O=C[C@H](CC1=NC=NC1)[NH2+]C[C@@H]1C[C@H]2CCCC[C@@H]2CN1C(=O)c1ccc(cc1)Br
63
4.200659
O=C[C@H](CC1=NC=NC1)[NH2+]C[C@@H]1C[C@H]2CCCC[C@@H]2CN1C(=O)c1ccc(Br)cc1
-1.477934
TRDQNGTWEMESNENFEGYMKALDIDFATRKIAVRLTQTKVIDQDGDNFKDKTTSTFRNYDVDFTVGVEFDEYTKSLDNRHVKALVTWEGDVLVCVQKGEKENRGWKKWIEGDKLYLELTCGDQVCRQVFKKK
C/C=C(/C=C/C=C(/C=C/C1=C(C)CCCC1(C)C)\C)\C
0.367
6.435334
C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C
-0.045332
IVGGKVCPKGECPWQVLLLVNGAQLCGGTLINTIWVVSAAHCFDKIKNWRNLIAVLGEHDLSEHDGDEQSRRVAQVIIPSTYVPGTTNHDIALLRLHQPVVLTDHVVPLCLPERTFSERTLAFVRFSLVSGWGQLLDRGATALELMVLNVPRLMTQDCLQQSRKVGDSPNITEYMFCAGYSDGSKDSCKGDSGGPHATHYRGTWYLTGIVSWGQGCATVGHFGVYTRVSQYIEWLQKLMRSEPRPGVLLRAPFP
NC(=N)C1=CC=C2C(=NC(=N2)c2[nH]nc(c2O)c2ccccc2)C1
1.8
5.744728
N=C(N)C1=CC=C2N=C(c3[nH]nc(-c4ccccc4)c3O)N=C2C1
-0.488065
GEPREEAGALGPAWDESQLRSYSFPTRPIPRLSQSDPRAEELIENEEPVVLTDTNLVYPALKWDLEYLQENIGNGDFSVYSASTHKFLYYDEKKMANFQNFKPRSNREEMKFHEFVEKLQDIQQRGGEERLYLQQTLNDTVGRKIVMDFLGFNWNWINKQQGKRGWGQLTSNLLLIGMEGNVTPAHYDEQQNFFAQIKGYKRCILFPPDQFECLYPYPVHHPCDRQSQVDFDNPDYERFPNFQNVVGYETVVGPGDVLYIPMYWWHHIESLLNGGITITVNFWYKGAPTPKRIEYPLKAHQKVAIMRNIEKMLGEALGNPQEVGPLLNTMIKGRYN
OC(=O)[C@@H](Cc1ccccc1)NC(=O)C(=O)O
83
4.080922
O=C(O)C(=O)N[C@H](Cc1ccccc1)C(=O)O
-1.554695
ESVEESGGRLVTPGTPLTLTCTVSGFSLSSYPMNWVRQAPGKGLEWIGGIGTSGNIWYASWAKGRFIISRASSTTVDLKVTSPTTEDTATYFCARGLYNDYTVWGPGTLVTVSSASTKGPSVFPLAPSSKSTSGGTAALGCLVKDYFPEPVTVSWNSGALTSGVHTFPAVLQSSGLYSLSSVVTVPSSSLGTQTYICNVNHKPSNTKVDKKVEPK
CC(C[C@@H](C(=O)N[C@H](C(=O)NCC(=O)O)CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H]1CC=CN1C(=O)[C@@H](NC(=O)[C@@H]1CCC[NH2+]1)C)CCC(=O)O)C
0.0155
7.809668
CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CC=CN1C(=O)[C@H](C)NC(=O)[C@@H]1CCC[NH2+]1)C(=O)NCC(=O)O
0.835725
HMAMASKEMFEDTVEERVINEEYKIWKKNTPFLYDLVMTHALQWPSLTVQWLPEVTKPEGKDYALHWLVLGTHTSDEQNHLVVARVHIPNDDVTGKIECEIKINHEGEVNRARYMPQNPHIIATKTPSSDVLVFDYTKHPAKPDPSGECNPDLRLRGHQKEGYGLSWNSNLSGHLLSASDDHTVCLWDINAGPKEGKIVDAKAIFTGHSAVVEDVAWHLLHESLFGSVADDQKLMIWDTRSNTTSKPSHLVDAHTAEVNCLSFNPYSEFILATGSADKTVALWDLRNLKLKLHTFESHKDEIFQVHWSPHNETILASSGTDRRLNVWDLSKIGEEQSAEDAEDGPPELLFIHGGHTAKISDFSWNPNEPWVICSVSEDNIMQIWQMAENIYND
[NH3+]CCCC[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)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)O)CCCNC(=N)N)CCCNC(=N)N)C)CC(C)C)CCCNC(=N)N)CCCNC(=N)N)[C@H](CC)C)C)NC(=O)[C@H]([C@H](O)C)NC(=O)[C@H]([C@H](CC)C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H]([C@H](CC)C)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)[NH3+])CC(=O)N)CCC(=O)N
0.9
6.045757
CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]([NH3+])CC(=O)O)[C@@H](C)CC)C(=O)N[C@H](C(=O)N[C@@H](CCCC[NH3+])C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)O)[C@@H](C)CC)[C@@H](C)O
-0.295081
PQITLWKRPLVTIKIGGQLKEALLDTGADDTVIEEMSLPGRWKPKMIGGIGGFIKVRQYDQIIIEIAGHKAISTVLVGPTPVNIIGRNLLTQIGATLNF
O[C@H](C[N@@H+]1CC[N@H+](C[C@H]1C(=O)NC(C)(C)C)Cc1cccnc1)C[C@H](C(=O)N[C@@H]1[C@H](O)Cc2c1cccc2)Cc1ccccc1
0.00055
9.259637
CC(C)(C)NC(=O)[C@@H]1C[N@H+](Cc2cccnc2)CC[N@H+]1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O
1.76527
QETVQRILLEPYKYLLQLPGKQVRTKLSQAFNHWLKVPEDKLQIIIEVTEMLHNASLLIDDIEDNSKLRRGFPVAHSIYGIPSVINSANYVYFLGLEKVLTLDHQDAVKLFTRQLLELHQGQGLDIYWRDNYTCPTEEEYKAMVLQKTGGLFGLAVGLMQLFSDYKEDLKPLLNTLGLFFQIRDDYANLHSENKSFCEDLTEGKFSFPTIHAIWSRPESTQVQNILRQRTENIDIKKYCVHYLEDVGSFEYTRNTLKELEAKAYKQIDARGGNPELVALVKHLSKMFK
CCCCC[N@@H+](CCC(P(=O)(O)O)(P(=O)(O)O)O)C
1.74
5.759451
CCCCC[N@H+](C)CCC(O)(P(=O)(O)O)P(=O)(O)O
-0.478626
PLESQYQVGPLLGSGGFGSVYSGIRVSDNLPVAIKHVEKDRISDWGELPNGTRVPMEVVLLKKVSSGFSGVIRLLDWFERPDSFVLILERPEPVQDLFDFITERGALQEELARSFFWQVLEAVRHCHNCGVLHRDIKDENILIDLNRGELKLIDFGSGALLKDTVYTDFDGTRVYSPPEWIRYHRYHGRSAAVWSLGILLYDMVCGDIPFEHDEEIIRGQVFFRQRVSSECQHLIRWCLALRPSDRPTFEEIQNHPWMQDVLLPQETAEIHLH
F[C@H]1C[NH2+]CC[C@@H]1CNc1ccn2c(n1)c(cn2)C(=O)NC1=C2C=C(C=N[C@@H]2N=C1)c1ccccc1F
0.000003
11.522879
O=C(NC1=C2C=C(c3ccccc3F)C=N[C@@H]2N=C1)c1cnn2ccc(NC[C@H]3CC[NH2+]C[C@@H]3F)nc12
3.216186
ASRLYTLVLVLQPQRVLLGMKKRGFGAGRWNGFGGKVQEGETIEDGARRELQEESGLTVDALHKVGQIVFEFVGEPELMDVHVFCTDSIQGTPVESDEMRPCWFQLDQIPFKDMWPDDSYWFPLLLQKKKFHGYFKFQGQDTILDYTLREVDTV
CNc1nc(N)nc(c1)c1cccc(c1Cl)Cl
0.0008
9.09691
CNc1cc(-c2cccc(Cl)c2Cl)nc(N)n1
1.660949
SQPIFLNVLEAIEPGVVCAGHDNNQPDSFAALLSSLNELGERQLVHVVKWAKALPGFRNLHVDDQMAVIQYSWMGLMVFAMGWRSFTNVNSRMLYFAPDLVFNEYRMHKSRMYSQCVRMRHLSQEFGWLQITPQEFLCMKALLLFSIIPVDGLKNQKFFDELRMNYIKELDRIIACKKNPTSCSRRFYQLTKLLDSVQPIARELHQFTFDLLIKSHMVSVDFPEMMAEIISVQVPKILSGKVKPIYFHT
CC(C[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)CC(=O)O)CC(=O)O)CCCNC(=N)N)CC(=O)O)CC(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](CC(=O)N)[NH3+])C)CC(C)C)CC(C)C)CCCNC(=N)N)Cc1ccc(cc1)O)C
13.6
4.866461
CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@@H]([NH3+])CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)O
-1.051103
GPLGSMEDFVRQCFNPMIVELAEKAMKEYGEDPKIETNKFAAICTHLEVCFMYSDFHFIDERGESIIVESGDPNALLKHRFEIIEGRDRIMAWTVVNSICNTTGVEKPKFLPDLYDYKENRFIEIGVTRREVHIYYLEKANKIKSEKTHIHIFSFTGEEMATKADYTLDEESRARIKTRLFTIRQEMASRSLWDSFRQSE
Fc1ccc(cc1)c1ccc2c(c1)nc(c(c2)O)O
0.5
6.30103
Oc1cc2ccc(-c3ccc(F)cc3)cc2nc1O
-0.131431
NNFYSVEIGDSTFTVLKRYQNLKPIGSGAQGIVCAAYDAILERNVAIKKLSRPFQNQTHAKRAYRELVLMKCVNHKNIIGLLNVFTPQKSLEEFQDVYIVMELMDANLCQVIQMELDHERMSYLLYQMLCGIKHLHSAGIIHRDLKPSNIVVKSDCTLKILDFGLARTAGTSFMMEPEVVTRYYRAPEVILGMGYKENVDLWSVGCIMGEMVCHKILFPGRDYIDQWNKVIEQLGTPCPEFMKKLQPTVRTYVENRPKYAGYSFEKLFPDVLFPADSEHNKLKASQARDLLSKMLVIDASKRISVDEALQHPYINVWYDPSEAEAPPPKIPDKQLDEREHTIEEWKELIYKEVMDLEH
CCOc1nc(NC(=O)Cc2cc(OC)c(cc2OC)Br)cc(c1C#N)N
0.077
7.113509
CCOc1nc(NC(=O)Cc2cc(OC)c(Br)cc2OC)cc(N)c1C#N
0.389432
SPGIWQLDCTHLEGKVILVAVHVASGYIEAEVIPAETGQETAYFLLKLAGRWPVKTVHTDNGSNFTSTTVKAACWWAGIKQEDGIPYNPQSQGVIESMNKELKKIIGQVRDQAEHLKTAVQMAVFIHNHKRKGYSAGERIVDIIATDIQ
O=C1Cc2c(N1Cc1ccc3c(c1C(=O)O)OCO3)cccc2
295
3.530178
O=C(O)c1c(CN2C(=O)Cc3ccccc32)ccc2c1OCO2
-1.907766
DDDQVAFSFILDNIVTQKMMAVPDSWPFHHPVNKKFVPDYYKVIVNPMDLETIRKNISKHKYQSRESFLDDVNLILANSVKYNGPESQYTKTAQEIVNVCYQTLTEYDEHLTQLEKDICTAKEAALEEAE
C/C=C/C(=O)NCCCC[C@@H](C(=O)NCC(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)O)CC(C)C)CCCCNC(=O)/C=C/C)NC(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CO)[NH3+])CCCNC(=N)N
110
3.958607
C/C=C/C(=O)NCCCC[C@H](NC(=O)CNC(=O)CNC(=O)[C@H](CCCCNC(=O)/C=C/C)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H]([NH3+])CO)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)O
-1.633109
PVIPLDPARRPVIKAQVDTQTSHPKTIEALLDTGADMTVIPIALFSSNTPLKNTSVLGAGGQTQDHFKLTSLPVLIRLPFRTTPIVLTSCLVDTKNNWAIIGRDALQQCQGVLYLP
O=N(=O)c1ccc(cc1)S(=O)(=O)N([C@H]1C[NH2+]C[C@@H]1N(S(=O)(=O)c1ccc(cc1)N(=O)=O)Cc1ccccc1)Cc1ccccc1
7.9
5.102373
O=[N+]([O-])c1ccc(S(=O)(=O)N(Cc2ccccc2)[C@H]2C[NH2+]C[C@@H]2N(Cc2ccccc2)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1
-0.899865
EVPLPQLRAYTVDASWLQPMAPLQIADHTWQIGTEDLTALLVQTPDGAVLLDGGMPQMASHLLDNMKARGVTPRDLRLILLSHAHADHAGPVAELKRRTGAKVAANAESAVLLARGGSDDLHFGDGITYPPANADRIVMDGEVITVGGIVFTAHFMAGHTPGSTAWTWTDTRNGKPVRIAYADSLSAPGYQLQGNPRYPHLIEDYRRSFATVRALPCDVLLTPHPGASNWDYAAGARAGAKALTCKAYADAAEQKFDGQLAKETAG
OC(=O)c1c(nn(c1C(=O)O)c1ccccc1)c1ccccc1
150
3.823909
O=C(O)c1c(-c2ccccc2)nn(-c2ccccc2)c1C(=O)O
-1.719461
PLIVPYNLPLPGGVVPRMLITILGTVKPNANRIALDFQRGNDVAFHFNPRFNENNRRVIVCNTKLDNNWGREERQSVFPFESGKPFKIQVLVEPDHFKVAVNDAHLLQYNHRVKKLNEISKLGISGDIDLTSASYTMI
OC[C@H]1O[C@@H](S[C@@H]2O[C@H](CO)[C@@H]([C@@H]([C@H]2O)n2nnc(c2)c2cccc(c2)F)O)[C@@H]([C@H]([C@H]1O)n1nnc(c1)c1cccc(c1)F)O
0.068
7.167491
OC[C@H]1O[C@@H](S[C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4cccc(F)c4)nn3)[C@H]2O)[C@H](O)[C@@H](n2cc(-c3cccc(F)c3)nn2)[C@H]1O
0.424039
GEFVVEKVLDRRVVKGKVEYLLKWKGGSDEDNTWEPEENLDCPDLIAEFLQSQK
[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)O)CO)CCCC[NH2+]Cc1ccccc1)CCCNC(=N)N)C)[C@H](O)C)CCC(=O)N)NC(=O)[C@@H]([NH3+])C
5.1
5.29243
C[C@H]([NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCC[NH2+]Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)O
-0.778023
GPVPSRARVYTDVNTHRPREYWDYESHVVEWGNQDDYQLVRKLGRGKYSEVFEAINITNNEKVVVKILKPVKKKKIKREIKILENLRGGPNIITLADIVKDPVSRTPALVFEHVNNTDFKQLYQTLTDYDIRFYMYEILKALDYCHSMGIMHRDVKPHNVMIDHEHRKLRLIDWGLAEFYHPGQEYNVRVASRYFKGPELLVDYQMYDYSLDMWSLGCMLASMIFRKEPFFHGHDNYDQLVRIAKVLGTEDLYDYIDKYNIELDPRFNDILGRHSRKRWERFVHSENQHLVSPEALDFLDKLLRYDHQSRLTAREAMEHPYFYTVVKDQ
OC(=O)CCSc1ncnc2c1c(cs2)c1ccc(cc1)C
0.04
7.39794
Cc1ccc(-c2csc3ncnc(SCCC(=O)O)c23)cc1
0.571775
NLIKQLQERGLVAQVTDEEALAERLAQGPIALYCGFDPTADSLHLGHLVPLLCLKRFQQAGHKPVALVGGATGLIGDPSFKAAERKLNTEETVQEWVDKIRKQVAPFLDFDCGENSAIAANNYDWFGNMNVLTFLRDIGKHFSVNQMINKEAVKQRLNREDQGISFTEFSYNLLQGYDFACLNKQYGVVLQIGGSDQWGNITSGIDLTRRLHQNQVFGLTVPLITKADGTKFGKAVWLDPKKTSPYKFYQFWINTADADVYRFLKFFTFMSIEEINALEEEDKNRAQYVLAEQVTRLVHGEEGLQAAKRITECLFSGSLSALSEADFEQLAQDGVPMVEMEKGADLMQALVDSELQPSRGQARKTIASNAITINGEKQSDPEYFFKEEERLFGRFTLLRRGKKNYCLICWK
O=C([C@H](Cc1ccc(cc1)O)[NH3+])NS(=O)(=O)OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1ccc(=O)n(c1=O)C
0.149
6.826814
Cn1c(=O)ccn([C@@H]2O[C@H](COS(=O)(=O)NC(=O)[C@@H]([NH3+])Cc3ccc(O)cc3)[C@@H](O)[C@H]2O)c1=O
0.205638
SQCSSTLVKHIKAPLHLVWSIVRRFDEPQKYKPFISRCVVQGKKLEVGSVREVDLKSGLPATKSTEVLEILDDNEHILGIRIVGGDHRLKNYSSTISLHSETIDGKTGTLAIESFVVDVPEGNTKEETCFFVEALIQCNLNSLADVTERLQAESM
N#Cc1ccc(cc1C1CC1)CC(=O)NC1(CCCCC1)C(=O)O
0.018
7.744728
N#Cc1ccc(CC(=O)NC2(C(=O)O)CCCCC2)cc1C1CC1
0.794093
IIDGYKCKEGSHPWQVALLKGNQLHCGGVLVDKYWVLTAAHCKMGQYQVQLGSDKIGDQSAQKIKATKSFRHPGYSTKTHVNDIMLVRLDEPVKMSSKVEAVQLPEHCEPPGTSCTVSGWGTTTSPDVTFPSDLMCSDVKLISSRECKKVYKDLLGKTMLCAGIPDSKTNTCNGDSGGPLVCNDTLQGLVSWGTYPCGQPNDPGVYTQVCKYKRWVMETMKTHR
O=C(CN1C/C(=N/N(C)C)/NC[C@H](C1=O)Cc1c(Cl)cccc1Cl)Nc1cccc(c1)c1cnn(c1)C
1.2
5.920819
CN(C)/N=C1/CN(CC(=O)Nc2cccc(-c3cnn(C)c3)c2)C(=O)[C@H](Cc2c(Cl)cccc2Cl)CN1
-0.375176
QILPIRFQEHLQLQNLGINPANIGFSTLTMESDKFICIREKVGEQAQVVIIDMNDPSNPIRRPISADSAIMNPASKVIALKAGKTLQIFNIEMKSKMKAHTMTDDVTFWKWISLNTVALVTDNAVYHWSMEGESQPVKMFDRHSSLAGCQIINYRTDAKQKWLLLTGISAQQNRVVGAMQLYSVDRKVSQPIEGHAASFAQFKMEGNAEESTLFCFAVRGQAGGKLHIIEVGTPPTGNQPFPKKAVDVFFPPEAQNDFPVAMQISEKHDVVFLITKYGYIHLYDLETGTCIYMNRISGETIFVTAPHEATAGIIGVNRKGQVLSVCVEEENIIPYITNVLQNPDLALRMAVRNNLAGAEELFARKFNALFAQGNYSEAAKVAANAPKGILRTPDTIRRFQSVPAQPGQTSPLLQYFGILLDQGQLNKYESLELCRPVLQQGRKQLLEKWLKEDKLECSEELGDLVKSVDPTLALSVYLRANVPNKVIQCFAETGQVQKIVLYAKKVGYTPDWIFLLRNVMRISPDQGQQFAQMLVQDEEPLADITQIVDVFMEYNLIQQCTAFLLDALKNNR
[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)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CC(C)C)CC(C)C)CC(=O)O)Cc1ccccc1)CCCC[NH3+])CC(C)C)Cc1ccc(cc1)O)CC(C)C)COP(=O)(O)O)CCC(=O)N)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])C)C)CO)C)CC(C)C)CCCNC(=N)N
47
4.327902
CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](COP(=O)(O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](C)[NH3+])C(=O)O
-1.396362
SYYHHHHHHDYPSSGELWGIHLMPPRILVECLLPNGMIVTLECLREATLITIKHELFKEARKYPLHQLLQDESSYIFVSVTQEAEREEFFDETRRLCDLRLFQPFLKVIEPVGNREEKILNREIGFAIGMPVCEFDMVKDPEVQDFRRNILNVCKEAVDLRDLNSPHSRAMYVYPPNVESSPELPKHIYNKLDKGQIIVVIWVIVSPNNDKQKYTLKINHDCVPEQVIAEAIRKKTRSMLLSSEQLKLCVLEYQGKYILKVCGCDEYFLEKYPLSQYKYIRSCIMLGRMPNLMLMAKESLYSQLPMDCFTMPSYSRETSTKSLWVINSALRIKILCATYVNVNIRDIDKIYVRTGIYHGGEPLCDNVNTQRVPCSNPRWNEWLNYDIYIPDLPRAARLCLSICSVKGRKPLAWGNINLFDYTDTLVSGKMALNLWPVPHGLEDLLNPIGVTGSNPNKETPCLELEFDWFSSVVKFPDMSVIEEHANWSVSREAGFSYSHAGLSNRRENDKEQLKAISTRDPLSEITEQEKDFLWSHRHYCVTIPEILPKLLLSVKWNSRDEVAQMYCLVKDWPPIKPEQAMELLDCNYPDPMVRGFAVRCLEKYLTDDKLSQYLIQLVQVLKYEQYLDNLLVRFLLKKALTNQRIGHFFFWHLKSEMHNKTVSQRFGLLLESYCRACGMYLKHLNRQVEAMEKLINLTDILKQEKKDETQKVQMKFLVEQMRRPDFMDALQGFLSPLNPAHQLGNLRLEECRIMSSAKRPLWLNWENPDIMSELLFQNNEIIFKNGDDLRQDMLTLQIIRIMENIWQNQGLDLRMLPYGCLSIGDCVGLIEVVRNSHTIMQIQCKGGLKGALQFNSHTLHQWLKDKNKGEIYDAAIDLFTRSCAGYCVATFILGIGDRHNSNIMVKDDGQLFHIDFGHFLDHPFVLTQDFLIVISKGAQECTKTREFERFQEMCYKAYLAIRQHANLFINLFSMMLGSGMPELQSFDDIAYIRKTLALDKTEQEALEYFMKQMNDARHGGWTTKMDWIFHTI
COC[C@H]1OC(=O)C(=C)C2=C(O)C(=O)[C@@H]3[C@@H]([C@@]12C)[C@H](OC(=O)C)C[C@]1([C@H]3CCC1=O)C
0.0119
7.924453
C=C1C(=O)O[C@H](COC)[C@@]2(C)C1=C(O)C(=O)[C@H]1[C@@H]3CCC(=O)[C@@]3(C)C[C@@H](OC(C)=O)[C@@H]12
0.909311
MENFQKVEKIGEGTYGVVYKARNKLTGEVVALKKIRTEGVPSTAIREISLLKELNHPNIVKLLDVIHTENKLYLVFEFLHQDLKKFMDASALTGIPLPLIKSYLFQLLQGLAFCHSHRVLHRDLKPQNLLINTEGAIKLADFGLARAFGVPVRTYTHEVVTLWYRAPEILLGCKYYSTAVDIWSLGCIFAEMVTRRALFPGDSEIDQLFRIFRTLGTPDEVVWPGVTSMPDYKPSFPKWARQDFSKVVPPLDEDGRSLLSQMLHYDPNKRISAKAALAHPFFQDVTKPVPHLRL
CCCNc1nc(c(s1)[C@@H](c1cccc(c1)N(=O)=O)O)N
2.9
5.537602
CCCNc1nc(N)c([C@H](O)c2cccc([N+](=O)[O-])c2)s1
-0.620849
KSKAELQSEERKRIDELIESGKEEGMKIDLIDGKGRGVIATKQFSRGDFVVEYHGDLIEITDAKKREALYAQDPSTGCYMYYFQYLSKTYCVDATRETNRLGRLINHSKCGNCQTKLHDIDGVPHLILIASRDIAAGEELLYDYGDRSKASIEAHPWLKH
[NH3+]CCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CCCNC(=N)N)CC(C)C)C(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])C)CCCNC(=N)N)CC1=NC=NC1)CCCNC(=N)N
33
4.481486
CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC1=NC=NC1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)[NH3+])C(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
-1.297902
TGSFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLFSLQLCGASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVEDVATSQDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTLDMEDCGYN
CCCc1cc(=O)[nH]c(=N)[nH]1
2,000
2.69897
CCCc1cc(=O)[nH]c(=N)[nH]1
-2.440636
FRTFPGIPKWRKTHLTYRIVNYTPDLPKDAVDSAVEKALKVWEEVTPLTFSRLYEGEADIMISFAVREHGDFYPFDGPGNVLAHAYAPGPGINGDAHFDDDEQWTKDTTGTNLFLVAAHEIGHSLGLFHSANTEALMYPLYHSLTDLTRFRLSQDDINGIQSLYGPPPDSPET
ONC(=O)[C@H](N(S(=O)(=O)c1ccc(cc1)OC)Cc1cccnc1)C(C)C
0.013
7.886056
COc1ccc(S(=O)(=O)N(Cc2cccnc2)[C@@H](C(=O)NO)C(C)C)cc1
0.884696
DDLYRQSLEIISRYLREQATGSAAGRRALETLRRVGDGVQRNHETAFQGMLRKLDIKNEDDVKSLSRVMIHVFSDGVTNWGRIVTLISFGAFVAKHLKTINQESCIEPLAESITDVLVRTKRDWLVKQRGWDGFVEFFHVE
CSCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](CC(=O)N[C@H](C(=O)N[C@H](C(=O)O)Cc1ccc(cc1)O)CCC(=O)N)C)CC(=O)N)CC(C)C)CC(=O)O)CC(=O)O)C)NC(=O)C[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@H]([C@H](CC)C)NC(=O)C[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])C)CCC(=O)O)CCC(=O)O)C)CCC(=O)N)CC(C)C)CCCNC(=N)N)CCCNC(=N)N
0.67
6.173925
CC[C@H](C)[C@H](NC(=O)C[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)[NH3+])C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)CC(=O)N[C@@H](CCSC)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)CC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
-0.212915
EMEKEFEQIDKSGSWAAIYQDIRHEASDFPCRVAKLPKNKNRNRYRDVSPFDHSRIKLHQEDNDYINASLIKMEEAQRSYILTQGPLPNTCGHFWEMVWEQKSRGVVMLNRVMEKGSLKCAQYWPQKEEKEMIFEDTNLKLTLISEDIKSYYTVRQLELENLTTQETREILHFHYTTWPDFGVPESPASFLNFLFKVRESGSLSPEHGPVVVHCSAGIGRSGTFCLADTCLLLMDKRKDPSSVDIKKVLLEMRKFRMGLIQTADQLRFSYLAVIEGAKFIMGD
COC(=O)c1c(OCCCCNC(=O)[C@H](Cc2ccc(cc2)N(c2ccccc2C(=O)O)C(=O)C(=O)O)NC(=O)O)cccc1O
0.12
6.920819
COC(=O)c1c(O)cccc1OCCCCNC(=O)[C@H](Cc1ccc(N(C(=O)C(=O)O)c2ccccc2C(=O)O)cc1)NC(=O)O
0.265902
LEYDYEYDENGDRVVLGKGTYGIVYAGRDLSNQVRIAIKEIPERDSPLHEEIALHKHLKHKNIVQYLGSFSENGFIKIFMEQVPGGSLSALLRSKWGPLKDNEQTIGFYTKQILEGLKYLHDNQIVHRDIKGDNVLINTYSGVLKISDFGTSKRLFTGTLQYMAPEIIDYGKAADIWSLGCTIIEMATGKPPFYEEPQAAMFKVGMFKVHPEIPESMSAEAKAFILKCFEPDPDKRACANDLLVDEFLK
O=C(c1csc(n1)c1nncn1C(C)C)Nc1ccccn1
0.4
6.39794
CC(C)n1cnnc1-c1nc(C(=O)Nc2ccccn2)cs1
-0.069304
NVIKMKSSDFLESAEGKVSLAFHRTQGLMIMKTVYKGPNCIEHNEALLEEAKMMNRLRHSRVVKLLGVIIEEGKYSLVMEYMEKGNLMHVLKAEMSTPLSVKGRIILEIIEGMAYLHGKGVIHKDLKPENILVDNDFHIKIADLGLASFKMWSKLNTLYYMAPEHLNDVNAKPTEKSDVYSFAVVLWAIFANKEPYENAIAEQQLIMAIKSGNRPDVDDITEYCPREIISLMKLCWEANPEARPTFPGIEEKFRPFYLSQLE
Fc1cccc(c1)[C@@H]1CCCN1C(=O)C(C)(C)C
0.2
6.69897
CC(C)(C)C(=O)N1CCC[C@H]1c1cccc(F)c1
0.12368
EKLGDICFSLRYVPTAGKLTVVILEAKNLKKMDVGGLSDPYVKIHLMQNGKRLKKKKTTIKKNTLNPYYNESFSFEVPFEQIQKVQVVVTVLDYDKIGKNDAIGKVFVGYNSTGAELRHWSDMLANPRRPIAQWHTLQVEEEVDAMLAVKK
OP(=O)(O[C@@H]1[C@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]([C@@H]([C@H]1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)O
6.4
5.19382
O=P(O)(O)O[C@H]1[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O
-0.84124
GNPLVYLDVDANGKPLGRVVLELKADVVPKTAENFRALCTGEKGFGYKGSTFHRVIPSFMCQAGDFTNHNGTGGKSIYGSRFPDENFTLKHVGPGVLSMANAGPNTNGSQFFICTIKTDWLDGKHVVFGHVIEGMDVVKKIESFGSKSGRTSKKIVITDCGQLS
O[C@@H]1CO[C@@H]2C[C@H]1Nc1c2cc(cc1)F
7,100
2.148742
O[C@@H]1CO[C@@H]2C[C@H]1Nc1ccc(F)cc12
-2.793375
FVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLFSLQLCGAGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVEDVATSQDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTLDMEDCGYN
COc1cncc(c1)c1cccc(c1)CNc1ccc[nH]c1=N
40
4.39794
COc1cncc(-c2cccc(CNc3ccc[nH]c3=N)c2)c1
-1.351462
EDPPACGSIVPRREWRALASECRERLTRPVRYVVVSHTAGSHCDTPASCAQQAQNVQSYHVRNLGWCDVGYNFLIGEDGLVYEGRGWNIKGAHAGPTWNPISIGISFMGNYMNRVPPPRALRAAQNLLACGVALGALRSNYEVKGHRDVQPTLSPGDRLYEIIQTWSHYRA
OC[C@H]1O[C@@H](O)[C@@H]([C@H]([C@@H]1O)O)NC(=O)C
0.26
6.585027
CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O
0.050633
ALLRILKETEFKKIKVLGSGAFGTVYKGLWIPEGEKVKIPVAIKELRPKANKEILDEAYVMASVDNPHVCRLLGICLTSTVQLIMQLMPFGCLLDYVREHKDNIGSQYLLNWCVQIAKGMNYLEDRRLVHRDLAARNVLVKTPQHVKITDFGRAKLLGAEEKEYHAEGGKVPIKWMALESILHRIYTHQSDVWSYGVTVWELMTFGSKPYDGIPASEISSILEKGERLPQPPICTIDVYMIMRKCWMIDADSRPKFRELIIEFSKMARDPQRYLVIQGDE
CCC(=O)N[C@@H]1CN(C[C@H]1F)c1nc(Nc2cn(nc2OC)C)c2c(n1)n(cn2)C(C)C
0.008
8.09691
CCC(=O)N[C@@H]1CN(c2nc(Nc3cn(C)nc3OC)c3ncn(C(C)C)c3n2)C[C@H]1F
1.01987
PQITLWKRPLVTIRIGGQLKEALLDTGADDTVIEEMNLPGKWKPKMIGGIGGFIKVRQYDQIPVEIGHKAIGTVLVGPTPVNIIGRNLLTQIGTLNF
CC(CCN(S(=O)(=O)c1ccccc1)C[C@H]([C@H]1NC(=O)[C@H](CC(=O)N)NC(=O)CCCOc2ccc(C1)cc2)O)C
0.0006
9.221848
CC(C)CCN(C[C@@H](O)[C@@H]1Cc2ccc(cc2)OCCCC(=O)N[C@@H](CC(N)=O)C(=O)N1)S(=O)(=O)c1ccccc1
1.741044
PIELLPETPSQTAGPYVHIGLALEAAGNPTRDQEIWNRLAKPDAPGEHILLLGQVYDGNGHLVRDSFLEVWQADANGEYQDAYNLENAFNSFGRTATTFDAGEWTLHTVKPGVVNNAAGVPMAPHINISLFARGINIHLHTRLYFDDEAQANAKCPVLNLIEQPQRRETLIAKRCEVDGKTAYRFDIRIQGEGETVFFDF
OC(=O)c1ccc(c(c1)Cl)O
4
5.39794
O=C(O)c1ccc(O)c(Cl)c1
-0.710383
QANLMRLKSDLFNRSPMYPGPTKDDPLTVTLGFTLQDIVKVDSSTNEVDLVYYEQQRWKLNSLMWDPNEYGNITDFRTSAADIWTPDITAYSSTRPVQVLSPQIAVVTHDGSVMFIPAQRLSFMCDPTGVDSEEGVTCAVKFGSWVYSGFEIDLKTDTDQVDLSSYYASSKYEILSATQTRQVQHYSCCPEPYIDVNLVVKFRERR
O=C1C[C@@H]2OCC=C3[C@H]4[C@@H]2[C@@H]2N1c1ccccc1[C@]12CC[N@H+]([C@H]1C4)C3
0.0741
7.130182
O=C1C[C@@H]2OCC=C3C[N@@H+]4CC[C@]56c7ccccc7N1[C@H]5[C@H]2[C@H]3C[C@H]46
0.400121
SMRKKIFKPEELRQALMPTLEALYRQDPESLPFRQPVDPQLLGIPDYFDIVKNPMDLSTIKRKLDTGQYQEPWQYVDDVWLMFNNAWLYNRKTSRVYKFCSKLAEVFEQEIDPVMQSLG
CCC1=C(C(=O)C)C(=N[C@@H]1C(=O)N[C@H]1[C@H](O)CCc2c1cc(Cl)cc2)C
12
4.920819
CCC1=C(C(C)=O)C(C)=N[C@@H]1C(=O)N[C@@H]1c2cc(Cl)ccc2CC[C@H]1O
-1.016255
AYARTLDRAVEYLLSCQKDEGYWWGPLLSNVTMEAEYVLLCHILDRVDRDRMEKIRRYLLHEQREDGTWALYPGGPPDLDTTIEAYVALKYIGMSRDEEPMQKALRFIQSQGGIESSRVFTRMWLALVGEYPWEKVPMVPPEIMFLGKRMPLNIYEFGSWARATVVALSIVMSRQPVFPLPERARVPELYETDVPPRRRGAKGGGGWIFDALDRALHGYQKLSVHPFRRAAEIRALDWLLERQAGDGSWGGIQPPWFYALIALKILDMTQHPAFIKGWEGLELYGVELDYGGWMFQASISPVWDTGLAVLALRAAGLPADHDRLVKAGEWLLDRQITVPGDWAVKRPNLKPGGFAFQFDNVYYPDVDDTAVVVWALNTLRLPDERRRRDAMTKGFRWIVGMQSSNGGWGAYDVDNTSDLPNHIPFCDFGEVTDPPSEDVTAHVLECFGSFGYDDAWKVIRRAVEYLKREQKPDGSWFGRWGVNYLYGTGAVVSALKAVGIDTREPYIQKALDWVEQHQNPDGGWGEDCRSYEDPAYAGKGASTPSQTAWALMALIAGGRAESEAARRGVQYLVETQRPDGGWDEPYYTGTGFPGDFYLGYTMYRHVFPTLALGRYKQAIE
C=CC[N@H+](C/C=C/COc1cc2n(C)nc(c2cc1F)c1ccc(cc1)Br)C
0.281
6.551294
C=CC[N@@H+](C)C/C=C/COc1cc2c(cc1F)c(-c1ccc(Br)cc1)nn2C
0.029008
NPKWERTNLTYRIRNYTPQLSEAEVERAIKDAFELWSVASPLIFTRISQGEADINIAFYQRDHGDNSPFDGPNGILAHAFQPGQGIGGDAHFDAEETWTNTSANYNLFLVAAHEFGHSLGLAHSSDPGALMYPNYAFRETSNYSLPQDDIDGIQAIYG
C=CC/N=C/1\SCC(=NN1)c1ccc(cc1)Cl
41
4.387216
C=CC/N=C1/NN=C(c2ccc(Cl)cc2)CS1
-1.358337
SVRGLAGVENVTELKKNFNRHLHFTLVKDRNVATPRDYYFALAHTVRDHLVGRWIRTQQHYYEKDPKRIYYLSLEFYMGRTLQNTMVNLALENACDEATYQLGLDMEELEEIEEDAGLGNGGLGRLAACFLDSMATLGLAAYGYGIRYEFGIFNQKICGGWQMEEADDWLRYGNPWEKARPEFTLPVHFYGRVEHTSQGAKWVDTQVVLAMPYDTPVPGYRNNVVNTMRLWSAKAPNDFNLKDFNVGGYIQAVLDRNLAENISRVLYPNDNFFEGKELRLKQEYFVVAATLQDIIRRFKSSKFGCRDPVRTNFDAFPDKVAIQLNDTHPSLAIPELMRVLVDLERLDWDKAWEVTVKTCAYTNHTVLPEALERWPVHLLETLLPRHLQIIYEINQRFLNRVAAAFPGDVDRLRRMSLVEEGAVKRINMAHLCIAGSHAVNGVARIHSEILKKTIFKDFYELEPHKFQNKTNGITPRRWLVLCNPGLAEIIAERIGEEYISDLDQLRKLLSYVDDEAFIRDVAKVKQENKLKFAAYLEREYKVHINPNSLFDVQVKRIHEYKRQLLNCLHVITLYNRIKKEPNKFVVPRTVMIGGKAAPGYHMAKMIIKLITAIGDVVNHDPVVGDRLRVIFLENYRVSLAEKVIPAADLSEQISTAGTEASGTGNMKFMLNGALTIGTMDGANVEMAEEAGEENFFIFGMRVEDVDRLDQRGYNAQEYYDRIPELRQIIEQLSSGFFSPKQPDLFKDIVNMLMHHDRFKVFADYEEYVKCQERVSALYKNPREWTRMVIRNIATSGKFSSDRTIAQYAREIWGVEPSRQRLPAPDEKIP
OC[C@@H]1[C@@H](O)[C@H](O)[C@H](c2n1nnc2)O
540
3.267606
OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)c2cnnn21
-2.076095
SELLVNTKSGKVMGTRVPVLSSHISAFLGIPFAEPPVGNMRFRRPEPKKPWSGVWNASTYPNNCQQYVDEQFPGFSGSEMWNPNREMSEDCLYLNIWVPSPRPKSTTVMVWIYGGGFYSGSSTLDVYNGKYLAYTEEVVLVSLSYRVGAFGFLALHGSQEAPGNVGLLDQRMALQWVHDNIQFFGGDPKTVTIFGESAGGASVGMHILSPGSRDLFRRAILQSGSPNCPWASVSVAEGRRRAVELGRNLNCNLNSDEELIHCLREKKPQELIDVEWNVLPFDSIFRFSFVPVIDGEFFPTSLESMLNSGNFKKTQILLGVNKDEGSFFLLYGAPGFSKDSESKISREDFMSGVKLSVPHANDLGLDAVTLQYTDWMDDNNGIKNRDGLDDIVGDHNVICPLMHFVNKYTKFGNGTYLYFFNHRASNLVWPEWMGVIHGYEIEFVFGLPLVKELNYTAEEEALSRRIMHYWATFAKTGNPNEPSKWPLFTTKEQKFIDLNTEPMKVHQRLRVQMCVFWNQFLPKLLNAT
Nc1c2CCCCc2nc2c1cccc2
0.0082
8.086186
Nc1c2c(nc3ccccc13)CCCC2
1.012995
SMNPPPPETSNPNKPKRQTNQLQLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDKIIKTPMDMGTIKKRLENNWNAQECIQDFNTMFTNCINKPGDDIVLMAEALEKLFLQKINELPTEE
O=C(OC(C)(C)C)C[C@@H]1N=C(c2ccc(cc2)Cl)c2c(-n3c1nnc3C)sc(c2C)C
0.089
7.05061
Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)OC(C)(C)C)c1nnc(C)n1-2
0.349109
GTTTTLEKRPEILIFVNGYPIKFLLDTGADITVLNRRDFQVKNSIENGRQMMIGIGGGKRGTNYINVHLEIRDENYKTQCIFGNVCVLEDNSLSVNLLGRDNMIKFNIRLVM
O=C(N[C@H]([C@H](C[C@H](Cc1ccccc1)NC(=O)[C@@H](N1CCCNC1=O)C(C)C)O)Cc1ccccc1)COc1c(C)cccc1C
0.03
7.522879
Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)[C@H](C(C)C)N1CCCNC1=O
0.65187
VDTCSLASPASVCRTKHLHLRCSVDFTRRTLTGTAALTVQSQEDNLRSLVLDTKDLTIEKVVINGQEVKYALGERQSYKGSPMEISLPIALSKNQEIVIEISFETSPKSSALQWLTPEQTSGKEHPYLFSQCQAIHCRAILPCQDTPSVKLTYTAEVSVPKELVALMSAIRDGETPDPEDPSRKIYKFIQKVPIPCYLIALVVGALESRQIGPRTLVWSEKEQVEKSAYEFSETESMLKIAEDLGGPYVWGQYDLLVLPPSFPYGGMENPCLTFVTPTLLAGDKSLSNVIAHEISHSWTGNLVTNKTWDHFWLNEGHTVYLERHICGRLFGEKFRHFNALGGWGELQNSVKTFGETHPFTKLVVDLTDIDPDVAYSSVPYEKGFALLFYLEQLLGGPEIFLGFLKAYVEKFSYKSITTDDWKDFLYSYFKDKVDVLNQVDWNAWLYSPGLPPIKPNYDMTLTNACIALSQRWITAKEDDLNSFNATDLKDLSSHQLNEFLAQTLQRAPLPLGHIKRMQEVYNFNAINNSEIRFRWLRLCIQSKWEDAIPLALKMATEQGRMKFTRPLFKDLAAFDKSHDQAVRTYQEHKASMHPVTAMLVGKDLKV
[NH3+]Cc1ccc(s1)c1cccs1
75.199997
4.123782
[NH3+]Cc1ccc(-c2cccs2)s1
-1.527219
AKLVCYFTNWAQYRQGEARFLPKDLDPSLCTHLIYAFAGMTNHQLSTTEWNDETLYQEFNGLKKMNPKLKTLLAIGGWNFGTQKFTDMVATANNRQTFVNSAIRFLRKYSFDGLDLDWEYPGSQGSPAVDKERFTTLVQDLANAFQQEAQTSGKERLLLSAAVPAGQTYVDAGYEVDKIAQNLDFVNLMAYDFHGSWEKVTGHNSPLYKRQEQSGAAASLNVDAAVQQWLQKGTPASKLILGMPTYGRSFTLASSSDTRVGAPATGSGTPGPFTKEGGMLAYYEVCSWKGATKQRIQDQKVPYIFRDNQWVGFDDVESFKTKVSYLKQKGLGGAMVWALDLDDFAGFSCNQGRYPLIQTLRQEL
OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)[C@H]3[C@@H]([C@H]2O)N[C@H](O3)N(C)C)[C@@H]([C@@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@H]([C@H]1NC(=O)C)O)O)O)NC(=O)C
0.04
7.39794
CC(=O)N[C@H]1[C@H](O[C@H]2[C@@H](O)[C@@H](NC(C)=O)[C@H](O[C@@H]3[C@@H](CO)[C@@H]4O[C@H](N(C)C)N[C@@H]4[C@H]3O)O[C@@H]2CO)O[C@H](CO)[C@@H](O)[C@H]1O
0.571775
ANSVLFPCKYASSGCEITLPHTEKADHEELCEFRPYSCPCPGASCKWQGSLDAVMPHLMHQHKSICTLQGEDIVFLATDINLPGAVDWVMMQSCFGFHFMLVLEKQEKQQFFAIVQLIGTRKQAENFAYRLELNGHRRRLTWEATPRSIHEGIATAIMNSDCLVFDTSIAQLFAENGNLGINVTISMC
[NH3+]CCCC[C@@H](C(=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)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)N[C@H](C(=O)N[C@H](C(=O)O)CCCNC(=N)N)C(C)C)CC1=CN=C2[C@H]1C=CC=C2)CCCNC(=N)N)C(C)C)CCSC)CNC(=O)CC)C(C)C)CCCNC(=N)N)CC(C)C)[NH3+]
0.006
8.221848
CCC(=O)NC[C@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CN=C2C=CC=C[C@@H]12)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)C(C)C)C(C)C
1.099965
KRVQPCSLDPATQKLITNIFSKEMFKNTMALMDLDVKKMPLGKLSKQQIARGFEALEALEEALKDGGQSLEELSSHFYTVIPHNFGHSQPPPINSPELLQAKKDMLLVLADIELAQALQAVSEQEKTVEEVPHPLDRDYQLLKCQLQLLDSGAPEYKVIQTYLEQTGSNHRCPTLQHIWKVNQEGEEDRFQAHSKLGNRKLLWHGTNMAVVAAILTSGLRIMPHSGGRVGKGIYFASENSKSAGYVIGMKCGAHHVGYMFLGEVALGREHHINTDNPSLKSPPPGFDSVIARGHTEPDPTQDTELELDGQQVVVPQGQPVPCPEFSSSTFSQSEYLIYQESQCRLRYLLEVH
COC(=O)[C@H](Cc1ccccc1)NC(=O)CCc1nc2ccccc2c(=O)[nH]1
2.2
5.657578
COC(=O)[C@H](Cc1ccccc1)NC(=O)CCc1nc2ccccc2c(=O)[nH]1
-0.543935
WEIDPKDLTFLKELGTGQFGVVKYGKWRGQYDVAIKMIKEGSMSEDEFIEEAKVMMNLSHEKLVQLYGVCTKQRPIFIITEYMANGLLNYLREMRHRFQTQQLLEMCKDVCEAMEYLESKQFLHRDLAARNCLVNDQGVVKVSDFGLSRYVLDDEYTSSVGSKFPVRWSPPEVLMYSKFSSKSDIWAFGVLMWEIYSLGKMPYERFTNSETAEHIAQGLRLYRPHLASEKVYTIMYSCWHEKADERPTFKILLSNILDVMDEN
OCc1c(cccc1c1c/c(=N\c2ccc(cn2)C(=O)N2CCOCC2)/c(=O)n([nH]1)C)NC(=O)c1ccc(cc1)C(C)(C)C
0.0064
8.19382
Cn1[nH]c(-c2cccc(NC(=O)c3ccc(C(C)(C)C)cc3)c2CO)c/c(=N\c2ccc(C(=O)N3CCOCC3)cn2)c1=O
1.081997
TFVALYDYESRTETDLSFKKGERLQIVNNTEGDWWLAHSLTTGQTGYIPSNYVAPS
CC(C[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)O)Cc1ccc(cc1)O)CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)[NH3+])C)CC(C)C)C
8
5.09691
CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@@H]([NH3+])CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
-0.903367
GAAALVGGVLLIGLVLAGNSLVCVSVASERTLQTPTNYFIVSLAAADLLLAVLVLPLFVYSEVQGGVWLLSPRLCDTLMAMDVMLCTASIWNLCAISVDRFVAVTGQCQLLLIAATWLLSAAVASPVVCGLNDVPGRDPENRDYVVYSSVCSFFLPCILMLLLYWATFRGLRRWEADLEDNWETLNDNLKVIEKADNAAQVKDALTKMRAAALDAQKAKDFRHGFDILVGQIDDALKLANEGKVKEAQAAAEQLKTTRNAYIQKYLKITGRERKAMRVLAVVVGAFLVCWTPFFVVHITRALCPACFVSPRLVSAVTWLGYVNSALNPIIYTIFNAEFRSV
Clc1ccc(cc1)N1CC[NH+](CC1)CC1=C2CC=CN=C2N=C1
0.00043
9.366531
Clc1ccc(N2CC[NH+](CC3=C4CC=CN=C4N=C3)CC2)cc1
1.833797
KLDIKKTFSNRSDRVKGIDFHPTEPWVLTTLYSGRVEIWNYETQVEVRSIQVTETPVRAGKFIARKNWIIVGSDDFRIRVFNYNTGEKVVDFEAHPDYIRSIAVHPTKPYVLSGSDDLTVKLWNWENNWALEQTFEGHEHFVMCVAFNPKDPSTFASGCLDRTVKVWSLGQSTPNFTLTTGQERGVNYVDYYPLPDKPYMITASDDLTIKIWDYQTKSCVATLEGHMSNVSFAVFHPTLPIIISGSEDGTLKIWNSSTYKVEKTLNVGLERSWCIATHPTGRKNYIASGFDNGFTVLSLG
[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)O)CCC(=O)O)CCC(=O)N)CC1=NC=NC1)CO)[NH3+]
44.200001
4.354578
NC(=O)CC[C@H](NC(=O)[C@H](CC1=NC=NC1)NC(=O)[C@H](CO)NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)N[C@@H](CCC(=O)O)C(=O)O
-1.37926
SPDMKLLAGASNWVNQSGSVAQFVFTPSPTQPQTYEVSGNYINNAQGTGCKGTPYPLSGAYYSGNQIISFSVVWSNASANCQSATGWTGYFDFSGSQAVLKTDWNLAFYSGSTPAIQQGQDDFMQSV
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)O)CCC(=O)O)[C@H](O)C)CC(C)C)CC(C)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](NC(=O)[C@H](C(C)C)[NH3+])C)CO)CCC(=O)O
31
4.508638
CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H]([NH3+])C(C)C)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)O)[C@@H](C)O
-1.280496
ELKEKLRDVMVDRHKVALGKTLGEGEFGAVMEGQLNQDDSILKVAVKTMKIAICTRSELEDFLSEAVCMKEFDHPNVMRLIGVCFQPAPVVILPFMKHGDLHSFLLYSRLGDQPVYLPTQMLVKFMADIASGMEYLSTKRFIHRDLAARNCMLNENMSVCVADFGLSKPVKWIAIESLADRVYTSKSDVWSFGVTMWEIATRGQTPYPGVENSEIYDYLRQGNRLKQPADCLDGLYALMSRCWELNPQDRPSFTELREDLENTLKALPPA
OCCn1nc(c2-c3cnc(c(n3)O[C@@H](c3c(C(=O)N(Cc12)C)ccc(c3Cl)F)C)N)C
0.00013
9.886057
Cc1nn(CCO)c2c1-c1cnc(N)c(n1)O[C@H](C)c1c(ccc(F)c1Cl)C(=O)N(C)C2
2.166854
TTIAGVVYKDGIVLGADTRATEGMVVADKNCSKIHFISPNIYCCGAGTAADTDMTTQLISSNLELHSLSTGRLPRVVTANRMLKQMLFRYQGYIGAALVLGGVDVTGPHLYSIYPHGSTDKLPYVTMGSGSLAAMAVFEDKFRPDMEEEEAKNLVSEAIAAGIFNDLGSGGNIDLCVISKNKLDFLRPYTVPNKKGTRLGRYRCEKGTTAVLTEKITPL
[NH3+]Cc1ccc(cc1)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnc(s1)C)CC(C)C)CC1CCCCC1)CCS(=O)(=O)C
0.035
7.455932
Cc1ncc(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC2CCCCC2)C(=O)N[C@H](CCS(C)(=O)=O)Cc2ccc(C[NH3+])cc2)s1
0.608952
GKQLTILGSTGSIGCSTLDVVRHNPEHFRVVALVAGKNVTRMVEQCLEFSPRYAVMDDEASAKLLKTMLQQQGSRTEVLSGQQAACDMAALEDVDQVMAAIVGAAGLLPTLAAIRAGKTILLANKESLVTCGRLFMDAVKQSKAQLLPVDSEHNAIFQSLPQPIQHNLGYADLEQNGVVSILLTGSGGPFRETPLRDLATMTPDQACRHPNWSMGRKISVDSATMMNKGLEYIEARWLFNASASQMEVLIHPQSVIHSMVRYQDGSVLAQLGEPDMRTPIAHTMAWPNRVNSGVKPLDFCKLSALTFAAPDYDRYPCLKLAMEAFEQGQAATTALNAANEITVAAFLAQQIRFTDIAALNLSVLEKMDMREPQCVDDVLSVDANAREVARKEVMRLAS
Clc1ccc(nc1)NC(P(=O)(O)O)P(=O)(O)O
7
5.154902
O=P(O)(O)C(Nc1ccc(Cl)cn1)P(=O)(O)O
-0.866189
ASKRALVILAKGAEEMETVIPVDVMRRAGIKVTVAGLAGKDPVQCSRDVVICPDASLEDAKKEGPYDVVVLPGGNLGAQNLSESAAVKEILKEQENRKGLIAAICAGPTALLAHEIGFGSKVTTHPLAKDKMMNGGHYTYSENRVEKDGLILTSRGPGTSFEFALAIVEALNGKEVAAQVKAPLVLK
COC(=O)c1cccc2c1NC(=O)[C@H]2O
3.9
5.408936
COC(=O)c1cccc2c1NC(=O)[C@H]2O
-0.703334
AVQQKLAALEKSSGGRLGVALIDTADNTQVLYRGDERFPMCSTSKVMAAAAVLKQSETQKQLLNQPVEIKPADLVNYNPIAEKHVNGTMTLAELSAAALQYSDNTAMNKLIAQLGGPGGVTAFARAIGDETFRLDRTEPTLNTAIPGDPRDTTTPRAMAQTLRQLTLGHALGETQRAQLVTWLKGNTTGAASIRAGLPTSWTAGDKTGSGDYGTTNDIAVIWPQGRAPLVLVTYFTQPQQNAESRRDVLASAARIIAEGL
O=C(c1cccc(c1)C(F)(F)F)Nc1cccc(c1)c1nnn[nH]1
2.4
5.619789
O=C(Nc1cccc(-c2nnn[nH]2)c1)c1cccc(C(F)(F)F)c1
-0.56816
SGLKKMAQPSGCVERCVVRVCYGSTVLNGVWLGDTVTCPRHVIAPSTTVLIDYDHAYSTMRLHNFSVSHNGVFLGVVGVTMHGSVLRIKVSQSNVHTPKHVFKTLKPGDSFNILACYEGIASGVFGVNLRTNFTIKGSFINGACGSPGYNVRNDGTVEFCYLHQIELGSGAHVGSDFTGSVYGNFDDQPSLQVESANLMLSDNVVAFLYAALLNGCRWWLCSTRVNVDGFNEWAMANGYTSVSSVECYSILAAKTGVSVEQLLASIQHLHEGFGGKNILGYSSLCDEFTLAEVVKQMYGVN
O=C(N[C@H](C(=O)N[C@H]([C@@H](C(=O)NCc1ccccc1)O)C[C@@H]1CCNC1=O)Cc1ccccc1)CCc1ccccc1
50
4.30103
O=C(CCc1ccccc1)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)[C@H](O)C(=O)NCc1ccccc1
-1.413589
GTILIDLSPDDKEFQSVEEEMQSTVREHRDGGHAGGIFNRYNILKIQKVCNKKLWERYTHRRKEVSEENHNHANERMLFHGSPFVNAIIHKGFDERHAYIGGMFGAGIYFAENSSKSNQYVYGIGGGTGCPVHKDRSCYICHRQLLFCRVTLGKSFLQFSA
Fc1ccc(cc1)c1cc(=O)c2c(o1)cccc2
1.1
5.958607
O=c1cc(-c2ccc(F)cc2)oc2ccccc12
-0.350951
SPNSMSALKAVFQYIDENQDRYVKKLAEWVAIQSVSAWPEKRGEIRRMMEVAAADVQRLGGSVELVDIGKQKLPDGSEIPLPPILLGKLGSDPQKKTVCIYGHLDVQPAALEDGWDSEPFTLVEREGKLYGRGSTDDKGPVAGWMNALEAYQKTGQEIPVNLRFCLEGMEESGSEGLDELIFAQKDKFFKDVDYVCISDNYWLGKNKPCITYGLRGICYFFIEVECSDKDLHSGVYGGSVHEAMTDLISLMGCLVDKKGKILIPGINDAVAPVTDEEHALYDHIDFDMEEFAKDVGAETLLHSCKKDILMHRWRYPSLSLHGIEGAFSGSGAKTVIPRKVVGKFSIRLVPDMIPEVVSEQVSSYLSKKFAELQSPNKFKVYMGHGGKPWVSDFNHPHYQAGRRALKTVFGVEPDLTREGGSIPVTLTFQEATGKNVMLLPVGSADDGAHSQNEKLNRLNYIEGTKMLAAYLYEVSQLK
O[C@@H]([C@@H](Cc1ccccc1)[NH3+])C(=O)N[C@H](C(=O)O)CC(C)C
0.007
8.154902
CC(C)C[C@H](NC(=O)[C@@H](O)[C@H]([NH3+])Cc1ccccc1)C(=O)O
1.057047
RKSPLTLEDFKFLAVLGRGHFGKVLLSEFRPSGELFAIKALKKGDIVARDEVESLMCEKRILAAVTSAGHPFLVNLFGCFQTPEHVCFVMEYSAGGDLMLHIHSDVFSEPRAIFYSACVVLGLQFLHEHKIVYRDLKLDNLLLDTEGYVKIADFGLTRAVDWWGLGVLLYEMLVGESPFPGDDEEEVFDSIVNDEVRYPRFLSAEAIGIMRRLLRRNPERRLGSSERDAEDVKKQPFFRTLGWEALLARRLPPPFVPTLSGRTDVSNFDEEFTGEAPTLSPPRDARPLTAAEQAAFLDFDFVAG
N#CCC(=O)N1CC[C@H]([C@H](C1)N(c1[nH]cnc2-c1ccn2)C)C
0.043
7.366531
C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1[nH]cnc2nccc1-2
0.55164
PAHGCRHVAIIMDGNGRWAKKQGKIRAFGHKAGAKSVRRAVSFAANNGIEALTLYAFSSENWNRPAQEVSALMELFVWALDSEVKSLHRHNVRLRIIGDTSRFNSRLQERIRKSEALTAGNTGLTLNIAANYGGRWDIVQGVRQLAEKVQQGNLQPDQIDEEMLNQHVCMHELAPVDLVIRTGGEHRISNFLLWQIAYAELYFTDVLWPDFDEQDFEGALNAFANRE
OC(P(=O)(O)O)(P(=O)(O)O)Cc1cccc(c1)c1cccc(c1)c1ccccc1
0.69
6.161151
O=P(O)(O)C(O)(Cc1cccc(-c2cccc(-c3ccccc3)c2)c1)P(=O)(O)O
-0.221105
MDVVSLDKPFMYFEEIDNELDYEPESANEVAKKLPYQGQLKLLLGELFFLSKLQRHGILDGATVVYIGSAPGTHIRYLRDHFYNLGVIIKWMLIDGRHHDPILNGLRDVTLVTRFVDEEYLRSIKKQLHPSKIILISDVRSPSTADLLSNYALQNVMISILNPVASSLKWRCPFPDQWIKDFYIPHGNKMLQPFAPSYSAEMRLLSIYTGENMRLTRVTKSDAVNYEKKMYYLNKIVRNKVVVNFDYPNQEYDYFHMYFMLRTVYCNKTFPTTKAKVLFLQQSIFRFLNIP
Nc1ncn(c2-c1ncn2)C
86
4.065502
Cn1cnc(N)c2ncnc1-2
-1.564581
GTVNWSVEDIVKGINSNNLESQLQATQAARKLLSREKQPPIDNIIRAGLIPKFVSFLGKTDCSPIQFESAWALTNIASGTSEQTKAVVDGGAIPAFISLLASPHAHISEQAVWALGNIAGDGSAFRDLVIKHGAIDPLLALLAVPDLSTLACGYLRNLTWTLSNLCRNKNPAPPLDAVEQILPTLVRLLHHNDPEVLADSCWAISYLTDGPNERIEMVVKKGVVPQLVKLLGATELPIVTPALRAIGNIVTGTDEQTQKVIDAGALAVFPSLLTNPKTNIQKEATWTMSNITAGRQDQIQQVVNHGLVPFLVGVLSKADFKTQKEAAWAITNYTSGGTVEQIVYLVHCGIIEPLMNLLSAKDTKIIQVILDAISNIFQAAEKLGETEKLSIMIEECGGLDKIEALQRHENESVYKASLNLIEKYFS
[NH3+]CCCC[C@@H](C(=O)N)[NH2+]Cc1cccc(c1)c1cccnc1
1,300
2.886057
NC(=O)[C@H](CCCC[NH3+])[NH2+]Cc1cccc(-c2cccnc2)c1
-2.320698
AIDLCGMSQDELNECKPAVSKENPTSPSQPCCTALQHADFACLCGYKNSPWLGSFGVDPELASALPKQCGLANAPTC
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@](=O)(OC)O)O
0.06
7.221849
CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)CO[P@@](=O)(O)OC
0.458886
QSNRELVVDFLSYKLSQKGYSWSQFTESEAVKQALREAGDEFELRYRRAFSDLTSQLHITPGTAYQSFEQVVNELFRDGVNWGRIVAFFSFGGALCVESVDKEMQVLVSRIAAWMATYLNDHLEPWIQENGGWDTFVELYG
C[NH+](CC[C@@H](Nc1ccc(cc1N(=O)=O)S(=O)(=O)NC(=O)c1ccc(c(c1)C)c1cccc2n1nc(c2CCCOc1cccc2c1cccc2)C(=O)O)CSc1ccccc1)C
0.0044
8.356547
Cc1cc(C(=O)NS(=O)(=O)c2ccc(N[C@H](CC[NH+](C)C)CSc3ccccc3)c([N+](=O)[O-])c2)ccc1-c1cccc2c(CCCOc3cccc4ccccc34)c(C(=O)O)nn12
1.186318
PKIHYRKDYKPSGFIINQVTLNINIHDQETIVRSVLDMDISKHNVGEDLVFDGVGLKINEISINNKKLVEGEEYTYDNEFLTIFSKFVPKSKFAFSSEVIIHPETNYALTGLYKSKNIIVSQCEATGFRRITFFIDRPDMMAKYDVTVTADKEKYPVLLSNGDKVNEFEIPGGRHGARFNDPPLKPCYLFAVVAGDLKHLSATYITKYTKKKVELYVFSEEKYVSKLQWALECLKKSMAFDEDYFGLEYDLSRLNLVAVSDFNVGAMENKGLNIFNANSLLASKKNSIDFSYARILTVVGHEYFHQYTGNRVTLRDWFQLTLKEGLTVHRENLFSEEMTKTVTTRLSHVDLLRSVQFLEDSSPLSHPIRPESYVSMENFYTTTVYDKGSEVMRMYLTILGEEYYKKGFDIYIKKNDGNTATCEDFNYAMEQAYKMKKADNSANLNQYLLWFSQSGTPHVSFKYNYDAEKKQYSIHVNQYTKPDENQKEKKPLFIPISVGLINPENGKEMISQTTLELTKESDTFVFNNIAVKPIPSLFRGFSAPVYIEDQLTDEERILLLKYDSDAFVRYNSCTNIYMKQILMNYNEFLKAKNEKLESFQLTPVNAQFIDAIKYLLEDPHADAGFKSYIVSLPQDRYIINFVSNLDTDVLADTKEYIYKQIGDKLNDVYYKMFKSLEAKADDLTYFNDESHVDFDQMNMRTLRNTLLSLLSKAQYPNILNEIIEHSKSPYPSNWLTSLSVSAYFDKYFELYDKTYKLSKDDELLLQEWLKTVSRSDRKDIYEILKKLENEVLKDSKNPNDIRAVYLPFTNNLRRFHDISGKGYKLIAEVITKTDKFNPMVATQLCEPFKLWNKLDTKRQELMLNEMNTMLQEPQISNNLKEYLLRLTNK
O=NC(=O)[C@@H](c1ccc(cc1)c1cc(F)c(c(c1)F)F)NC(=O)[C@@H]1[C@@H]2C[C@@H]3C[C@H]1C[C@H](C2)C3
0.137
6.863279
O=NC(=O)[C@H](NC(=O)[C@H]1[C@@H]2C[C@H]3C[C@@H](C2)C[C@@H]1C3)c1ccc(-c2cc(F)c(F)c(F)c2)cc1
0.229015