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SMILES
stringlengths 10
140
⌀ | Molecule Name
stringlengths 15
20
⌀ | Target Name
stringclasses 3
values | Type
stringclasses 2
values | label
float64 0
1
⌀ | LF_score
float64 -13.7
0
⌀ | GN_score
float64 -16.23
34.6
⌀ | DD_score
float64 -7.55
1.09
⌀ | RMSD_Energy
float64 -30.15
99
⌀ | __index_level_0__
int64 82.6k
194k
⌀ |
|---|---|---|---|---|---|---|---|---|---|
C[C@@H](C(=O)Nc1cc([N+](=O)[O-])ccc1Cl)[NH+]1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1
|
C03539076_decoy
|
MK14
|
Decoy
| 0
| -7.80577
| -5.39
| -4.62
| -3.650338
| 157,874
|
CC1=C(C(=O)Nc2ccc(C)cc2C)SC2=NC(c3cc4cc(Cl)ccc4oc3=O)=NC(=O)[C@@H]21
|
C09663383_decoy
|
MK14
|
Decoy
| 0
| -7.97356
| -6.65
| -1.54
| -4.646099
| 168,218
|
Cc1nc(Nc2ncnc(N3CCC(Cc4ccccc4)CC3)c2N)sc1C
|
C40729332_decoy
|
MK14
|
Decoy
| 0
| -6.81905
| -5.29
| -1.15
| -3.261316
| 189,449
|
CCCc1ccc(NS(=O)(=O)c2ccccc2[O-])c(N2CC[NH2+][C@H](O)C2)c1
|
C39481340_decoy
|
MK14
|
Decoy
| 0
| -7.56224
| -5.22
| -4.46
| -3.623066
| 180,198
|
Cc1ccc(S(=O)(=O)N/N=C2\CCCc3oc(C(=O)NN4CC[NH+](C)CC4)c(C)c32)cc1
|
C40815134_decoy
|
MK14
|
Decoy
| 0
| -8.04324
| -6.59
| -1.67
| -5.149332
| 168,611
|
CC[C@H](C)c1ccc(OCC(=O)Nc2ccccc2C(=O)NC(C)(C)C)c(Br)c1
|
C14831977_decoy
|
MK14
|
Decoy
| 0
| -6.36447
| -6.18
| -2.51
| -5.441475
| 178,238
|
CC(C)Oc1c(Br)cc(Br)cc1C[NH2+]C12CC3C[C@@](C)(C1)C[C@](C)(C3)C2
|
C40729937_decoy
|
MK14
|
Decoy
| 0
| -7.81139
| -4.73
| -2.3
| -3.458082
| 172,464
|
CC(C)N1C(=O)N(CCc2ccccc2)C2(CC[NH+](CC3=c4ccccc4=[NH+]C3)CC2)C1=O
|
C63980677_decoy
|
CXCR4
|
Decoy
| 0
| -8.84275
| -9
| -1.59
| -8.652618
| 85,570
|
Nc1ccc2nnc(/C=C/c3ccccc3)n2c1
|
C19753973_decoy
|
WEE1
|
Decoy
| 0
| -6.94809
| -8.32
| 0.47
| -7.013476
| 116,961
|
C[C@@H](NC(=O)c1cc(-c2ccc(Br)cc2)n[nH]1)c1ccccc1[N-]S(C)(=O)=O
|
C59849935_decoy
|
WEE1
|
Decoy
| 0
| -8.47887
| -7.85
| -1.33
| -7.505815
| 113,498
|
c1coc(CN2[C@H](Cc3cccs3)NN[C@H]2SCC2[NH+]=c3ccccc3=[NH+]2)c1
|
C63297493_decoy
|
MK14
|
Decoy
| 0
| -7.83146
| -4.68
| -2.49
| -3.848624
| 160,210
|
Brc1cccc(CSc2n[nH]c(N/N=C/c3ccc4ccc5cccc6ccc3c4c56)n2)c1
|
C59310248_decoy
|
MK14
|
Decoy
| 0
| -8.53313
| -6.43
| -2.17
| -4.510663
| 187,719
|
CC(C)(C)[C@H]1CCc2c(sc(NC(=O)C[NH+]3CCCC3)c2C(=O)Nc2cccc([N+](=O)[O-])c2)C1
|
C15946704_decoy
|
WEE1
|
Decoy
| 0
| -8.46766
| -5.29
| -2.62
| -5.218419
| 115,915
|
N/C(N/N=C/c1ccc(Cl)cc1)=[NH+]\N=C\c1ccc(Cl)cc1
|
C38338242_decoy
|
MK14
|
Decoy
| 0
| -10.1503
| -4.85
| -1.54
| -4.916198
| 167,604
|
Cc1ccc(NC(=O)[C@H](C)NS(=O)(=O)c2ccc(Cl)cc2)c(C)c1
|
C08369693_decoy
|
MK14
|
Decoy
| 0
| -7.54271
| -6.79
| -3.33
| -4.307747
| 169,682
|
CCOC(=O)c1c(C)sc(C(c2ccc(O)c(OC)c2)c2sc(C)c(C(=O)OCC)c2O)c1O
|
C12413786_decoy
|
MK14
|
Decoy
| 0
| -7.81978
| -5.39
| -1.67
| -4.259564
| 180,079
|
CC(C)(C)N(C(=O)Cc1ccc(Br)cc1)[C@@H](C(=O)NC1CCCCC1)c1ccc([N+](=O)[O-])cc1
|
C36583956_decoy
|
MK14
|
Decoy
| 0
| -5.45912
| -4.14
| -4.71
| -2.836023
| 180,355
|
C[C@@H]1CN(C(=[NH2+])NS(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C[C@H](C)O1
|
C12339986_decoy
|
MK14
|
Decoy
| 0
| -5.98825
| -4.92
| -1.76
| -3.089458
| 192,483
|
CS[C@@H]1CC(=O)c2c(c3ncc(S(=O)(=O)C(C)C)cc3c(=O)n2Cc2ccccc2)N1
|
C39449868_decoy
|
MK14
|
Decoy
| 0
| -7.80259
| -6.01
| -4.16
| -3.607162
| 192,957
|
COc1ccc(C)cc1-n1nnnc1S[C@@H](C)c1nc2sc3c(c2c(=O)[nH]1)CC[C@@H](C)C3
|
C60382931_decoy
|
MK14
|
Decoy
| 0
| -9.37738
| -6.71
| -2.89
| -5.615826
| 168,271
|
CC(=O)Nc1ccc(Cl)cc1NCC(=O)N(C)[C@@H]1CCCc2ccccc21
|
C60212584_decoy
|
MK14
|
Decoy
| 0
| -9.17312
| -7.47
| -0.51
| -11.26686
| 169,508
|
Cc1ccc(Cl)c(OCC(=O)N(C)CC(=O)N(CC(C)C)c2c(N)n(CC(C)C)c(=O)[nH]c2=O)c1
|
C32971925_decoy
|
MK14
|
Decoy
| 0
| -6.01555
| -5.68
| -3.43
| -3.641029
| 166,399
|
CCCCCC(=O)NC(=S)Nc1cc(C)c(O)c(-c2nc3cc(CC)ccc3o2)c1
|
C02865886_decoy
|
MK14
|
Decoy
| 0
| -9.86029
| -5.72
| -2.06
| -5.57405
| 178,755
|
C/C(=N\c1c(Cl)cc([N+](=O)[O-])cc1Cl)c1cc2ccccc2oc1=O
|
C13407015_decoy
|
MK14
|
Decoy
| 0
| -8.45014
| -5.22
| -0.62
| -5.011121
| 193,247
|
COc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@H](c2ccc(OC)c(OC)c2)C3)cc1O
|
C00648886_decoy
|
MK14
|
Decoy
| 0
| -8.6015
| -4.41
| -2.13
| -4.052536
| 188,042
|
CC(C)(C)C1CCC(C(=O)Nc2cccc(S(=O)(=O)NC3=[NH+]CCC3)c2)CC1
|
C12975262_decoy
|
WEE1
|
Decoy
| 0
| -9.47947
| -9.79
| -2.48
| -14.897363
| 113,017
|
C=CCn1c(SCC(=O)N2CCN(c3ncccn3)CC2)nnc1-c1sc2ncccc2c1N
|
C64794671_decoy
|
MK14
|
Decoy
| 0
| -9.85946
| -0.95
| -2.48
| -3.772352
| 164,321
|
O=C(Cc1cn(Cc2ccc(Cl)cc2)c2ccccc12)NCCC1=CCCCC1
|
C09523610_decoy
|
MK14
|
Decoy
| 0
| -8.85081
| -5.2
| -1.72
| -5.704763
| 185,336
|
O=C(/C=C/c1cc(Cl)c2c(c1)OCO2)NCC(=O)Nc1cccc(F)c1
|
C50638988_decoy
|
MK14
|
Decoy
| 0
| -7.98519
| -5.83
| -2.08
| -5.152652
| 178,796
|
N#C[C@@H]1C2=C(CCCCCC2)S[C@H]1NC(=O)CSc1nc([O-])c(Cc2ccccc2)c(=O)[nH]1
|
C39962482_decoy
|
MK14
|
Decoy
| 0
| -7.78708
| -6.2
| -2.84
| -4.70768
| 186,556
|
Cc1ccc2c(c1)C1=C([C@H](c3ccc(Cl)cc3Cl)O2)[C@H](c2ccccc2F)n2nnnc2N1
|
C28057584_decoy
|
MK14
|
Decoy
| 0
| -5.90261
| -5.05
| -0.53
| -2.709033
| 158,092
|
Cc1cc(Cl)cc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)[O-])c1O
|
C44320720_decoy
|
MK14
|
Decoy
| 0
| -6.8566
| -5.97
| -5.69
| -4.357322
| 186,247
|
CC[C@H](C)Oc1ccccc1[C@H]1Nc2ccccc2NC2=C1C(=O)C[C@@H](c1ccc(C)cc1)C2
|
C21234926_decoy
|
MK14
|
Decoy
| 0
| -6.57627
| -4.83
| -1.37
| -3.20361
| 177,949
|
Clc1cc2c(cc1NCc1c(Cl)ccc(Cl)c1Cl)OCO2
|
C37281529_decoy
|
MK14
|
Decoy
| 0
| -8.82708
| -7.3
| -0.2
| -7.55054
| 159,962
|
NS(=O)(=O)c1ccc(N2CCN(c3[nH+]nc(Cc4ccccc4)c4ccccc34)CC2)nc1
|
C40424928_decoy
|
MK14
|
Decoy
| 0
| -9.99261
| -6.35
| -2.38
| -5.512452
| 168,299
|
CC[NH2+][C@@H](c1ccc(C(F)(F)F)cc1)c1cc(Br)sc1Br
|
C35560241_decoy
|
MK14
|
Decoy
| 0
| -5.99056
| -4.47
| -1.18
| -3.022382
| 172,385
|
COc1cc(/C=C(\C#N)c2nc(-c3ccc(C)cc3)cs2)ccc1O
|
C13029430_decoy
|
MK14
|
Decoy
| 0
| -8.19726
| -8.03
| -0.89
| -7.148409
| 185,583
|
Cc1cc(C(=O)N2CCC(NC(=O)CC3CCCC3)CC2)c(N)c([N+](=O)[O-])c1
|
C66928495_decoy
|
MK14
|
Decoy
| 0
| -6.59865
| -5.27
| -2.3
| -3.770761
| 184,317
|
O=C(/C=C/c1ccccn1)NNC(=O)N1Cc2ccccc2Oc2ccc(Cl)cc21
|
C13833445_decoy
|
MK14
|
Decoy
| 0
| -8.06254
| -5.68
| -3.05
| -4.140581
| 182,336
|
NC(=O)c1ccc(CSc2nc3sc4c(c3c(=O)n2C2CCCC2)CCCC4)c([N+](=O)[O-])c1
|
C16801287_decoy
|
WEE1
|
Decoy
| 0
| -7.89204
| -9
| -3.15
| -9.232865
| 115,026
|
CC1(C)CCC(C)(C)c2cc([C@H]3CSC[C@@H](C(=O)NCCC(c4ccccc4)c4ccccc4)[NH2+]3)ccc21
|
C44168986_decoy
|
MK14
|
Decoy
| 0
| -10.9961
| -7.23
| -2.78
| -6.694183
| 172,468
|
Nn1c(SCC(=O)Nc2ccccc2SCc2ccc(Cl)cc2)nnc1-c1cccnc1
|
C59044117_decoy
|
MK14
|
Decoy
| 0
| -10.3564
| -5.53
| -1.88
| -4.737206
| 190,069
|
Cc1[nH]c(=O)[nH]c(=O)c1CCC(=O)OCC(=O)N(C)[C@]1(c2ccccc2Cl)CCCCC1=O
|
C32752762_decoy
|
MK14
|
Decoy
| 0
| -6.2444
| -6.9
| -4.57
| -4.472589
| 164,199
|
Cc1cccc(NC(=O)CSc2nnc3c4c(c(C#N)c(Nc5ccccc5)n23)CC(C)(C)OC4)c1
|
C09449538_decoy
|
MK14
|
Decoy
| 0
| -8.86163
| -5.46
| -2.91
| -5.167602
| 188,027
|
COc1ccc([C@@H]2C(C#N)=C(N)Oc3[nH]nc(-c4ccc(Cl)c(Cl)c4)c32)c(OC)c1OC
|
C00985578_decoy
|
MK14
|
Decoy
| 0
| -5.65249
| -4.25
| -0.23
| -2.783008
| 182,015
|
CC[C@]1(c2ccccc2)NC(=O)N(CC(=O)NCC23CC4CC(CC(C4)C2)C3)C1=O
|
C14687974_decoy
|
MK14
|
Decoy
| 0
| -7.26535
| -6.38
| -2.68
| -3.994013
| 193,338
|
Oc1ccccc1CN(C[C@@H]1CCCO1)C(=S)Nc1cc(Cl)cc(Cl)c1
|
C07326001_decoy
|
MK14
|
Decoy
| 0
| -7.17822
| -5
| -1.6
| -4.65117
| 169,909
|
N[C@H]1[C@@H](N(Cc2ccccc2)C(=O)CC2=c3ccccc3=[NH+]C2)C([O-])=NC(=O)N1Cc1ccccc1
|
C63908224_decoy
|
MK14
|
Decoy
| 0
| -6.26981
| -4.92
| -5.59
| -3.029976
| 164,168
|
O=C(NCc1ccc(OC(F)F)cc1)[C@@H]1CN(C(=O)c2c(F)ccc(Cl)c2F)CC12CC[NH2+]CC2
|
C39673436_decoy
|
MK14
|
Decoy
| 0
| -6.89661
| -5.52
| -1.44
| -3.8259
| 180,006
|
CCOc1cccc([C@@H]2C(C#N)=C(N)Oc3[nH]nc(CC)c32)c1OCc1ccccc1Cl
|
C12139329_decoy
|
MK14
|
Decoy
| 0
| -6.2028
| -4.92
| -0.93
| -3.486707
| 193,132
|
OC1=C(C2=[NH+]CCN2)CCC/C1=C\c1ccc2c(c1)OCO2
|
C62716108_decoy
|
WEE1
|
Decoy
| 0
| -8.03806
| -7.67
| -0.94
| -5.807183
| 115,545
|
CCCC[C@H](C)C(=O)N1C[C@H](C(=O)N[C@H](C)c2cccc(OC)c2)C2(CC[NH2+]CC2)C1
|
C39676789_decoy
|
MK14
|
Decoy
| 0
| -7.09764
| -4.59
| -2.27
| -3.638463
| 190,302
|
CC(C)COC[C@@H](O)C[NH+](Cc1ccccc1)Cc1nc2sc3c(c2c(=O)[nH]1)CCCCC3
|
C35781318_decoy
|
MK14
|
Decoy
| 0
| -10.2587
| -5.54
| -2.21
| -5.729774
| 174,286
|
Cc1cc(N(CC(=O)N[C@H](C)c2ccc(N3CCCCC3)cc2)S(C)(=O)=O)ccc1Br
|
C22364938_decoy
|
WEE1
|
Decoy
| 0
| -10.2472
| -9.39
| -2.9
| -13.05386
| 114,876
|
O=C(CN1C(=O)N[C@]2(CCCc3sccc32)C1=O)Nc1cccc(F)c1
|
C05679201_decoy
|
MK14
|
Decoy
| 0
| -7.33333
| -4.67
| -0.64
| -3.465822
| 173,730
|
C[C@@]12CC[C@@H]3[C@H](CCC4=C/C(=N/OCC(=O)NCCCCC(=O)[O-])CC[C@]43C)[C@H]1CC[C@H]2O
|
C43743400_decoy
|
MK14
|
Decoy
| 0
| -9.01088
| -5.63
| -3.24
| -3.711414
| 186,607
|
CNC(=O)NNC(=O)c1cnn(C)c1C
|
C48949891_decoy
|
CXCR4
|
Decoy
| 0
| -5.59008
| -6.15
| -0.64
| -5.856479
| 85,474
|
Cc1ccc(O[C@H](C)CNC(=O)[C@H]2CN(C(=O)c3cc(C)oc3C(F)(F)F)CC23CC[NH2+]CC3)cc1
|
C39666215_decoy
|
MK14
|
Decoy
| 0
| -7.26869
| -6.55
| -3.18
| -5.209741
| 182,493
|
CCCCCCN1C(=O)[C@@H](C(=O)/N=c2\[nH]c(C34CC5CC(CC(C5)C3)C4)cs2)[C@@H](O)c2ccccc21
|
C39024400_decoy
|
MK14
|
Decoy
| 0
| -9.72162
| -4.56
| -4.56
| -4.369438
| 180,508
|
O=C(CSc1nc2ccccc2s1)N1CCCC[C@@H]1c1nc2ccccc2s1
|
C09313601_decoy
|
MK14
|
Decoy
| 0
| -6.99248
| -5.05
| -2.99
| -3.9074
| 172,232
|
NC(=S)c1cc2cc(Br)cc(Br)c2o/c1=[NH+]\c1ccccc1F
|
C59171058_decoy
|
MK14
|
Decoy
| 0
| -9.18586
| -4.84
| -0.71
| -3.430376
| 170,962
|
Oc1ccc2c(c1)OC[C@H]2[NH2+][C@@H]1CCC[C@H](C(F)(F)F)C1
|
C37142071_decoy
|
MK14
|
Decoy
| 0
| -5.71701
| -5.3
| -2.41
| -3.053845
| 159,882
|
Cc1cc(-c2ccccc2)nc(S[C@@H](C)C(=O)Nc2sc3c(c2C(N)=O)CCC3)n1
|
C14129407_decoy
|
MK14
|
Decoy
| 0
| -6.98688
| -5.77
| -1.19
| -3.766902
| 178,586
|
O=c1[nH]c(CS[C@@H]2NN=NN2c2ccccc2)nc2ccccc12
|
C39975871_decoy
|
MK14
|
Decoy
| 0
| -7.09825
| -5.95
| -1.51
| -4.077525
| 182,297
|
C[C@H](Cl)c1nc2ccccc2n1C[C@H]1CCCOC1
|
C44982449_decoy
|
MK14
|
Decoy
| 0
| -5.1589
| -3.85
| -0.23
| -2.417557
| 171,548
|
O=C1[C@H]2[C@@H](c3ccc(Br)cc3)c3sc(=O)[nH]c3S[C@H]2C(=O)N1c1ccc(Cl)cc1
|
C47145669_decoy
|
MK14
|
Decoy
| 0
| -6.78207
| -4.74
| -1.07
| -2.747561
| 160,371
|
CC(C)NC(=O)NC(=O)[C@H](C)[NH+]1CCC(C(=O)NCc2ccc(F)cc2)CC1
|
C53049673_decoy
|
WEE1
|
Decoy
| 0
| -7.29232
| -4.4
| -1.6
| -3.976763
| 117,025
|
CCCCSc1nc2n(n1)[C@H](c1cccc(O)c1)C(C(=O)Nc1cccc(C)c1)=C(C)N2
|
C41019544_decoy
|
MK14
|
Decoy
| 0
| -6.82465
| -6.42
| -3
| -3.908121
| 178,661
|
Cc1cc(CN2CCN(C3CC[NH+](C(C)C)CC3)[C@H](CCO)C2)cc(C)c1O
|
C39543781_decoy
|
MK14
|
Decoy
| 0
| -8.49704
| -4.58
| -1.78
| -3.739936
| 158,392
|
COc1cc([C@@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(C(C)C)CC(=O)N23)ccc1OC(C)C
|
C15954869_decoy
|
MK14
|
Decoy
| 0
| -6.35064
| -6.36
| -3.85
| -3.431088
| 175,445
|
COc1ccc2c(c1)=[NH+]CC=2CCNC(=O)CS[C@H]1NN=NN1c1cccc2ccccc12
|
C63478301_decoy
|
MK14
|
Decoy
| 0
| -6.67251
| -5.4
| -1.48
| -3.541675
| 168,361
|
COc1ccc([C@H](CNC(=O)CCCN2C(=O)/C(=C/c3cccs3)SC2=S)[NH+]2CCCCC2)cc1
|
C38615174_decoy
|
MK14
|
Decoy
| 0
| -7.40245
| -5.12
| -3.67
| -4.45939
| 179,849
|
O=C(NCCC1=c2ccccc2=[NH+]C1)NC[C@H](c1cccs1)N1CCOCC1
|
C63913170_decoy
|
MK14
|
Decoy
| 0
| -7.6133
| -5.95
| -4.18
| -4.187523
| 161,516
|
CCC(=O)NNC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1N
|
C59795184_decoy
|
MK14
|
Decoy
| 0
| -8.3727
| -6.75
| -1.36
| -4.875106
| 183,057
|
CN(C)c1ccc(/C=C(/C#N)c2ccc([N+](=O)[O-])cc2)cc1Br
|
C16667840_decoy
|
MK14
|
Decoy
| 0
| -6.7522
| -5.03
| -0.57
| -4.095942
| 187,550
|
[H]/N=C1/SC(N)=C(C#N)[C@H](c2ccc(OC)cc2OC)[C@@H]1C#N
|
C00285972_decoy
|
WEE1
|
Decoy
| 0
| -5.53175
| -4.13
| -1.38
| -3.488795
| 112,562
|
C[C@H]1CCc2nc(NN)nc(C(F)(F)F)c2C1
|
C04184987_decoy
|
WEE1
|
Decoy
| 0
| -6.22079
| -4.37
| -0.96
| -3.152019
| 112,605
|
CCc1ccccc1NC(=O)c1cc2ccc(O)cc2o/c1=[NH+]\NS(=O)(=O)c1ccc(C)cc1
|
C59170661_decoy
|
MK14
|
Decoy
| 0
| -9.45095
| -6.97
| -3.08
| -5.958101
| 161,161
|
CC[NH+](CC)Cc1cccc(NC(=O)/C(C#N)=C/c2cccc(OC)c2)c1
|
C24927833_decoy
|
CXCR4
|
Decoy
| 0
| -7.39567
| -8.26
| -1.55
| -7.552603
| 85,959
|
CC(C)=NNC(=O)c1c(NC(=O)C2CCCCC2)sc2c1CCCCC2
|
C44452997_decoy
|
MK14
|
Decoy
| 0
| -7.49604
| -4.7
| -1.61
| -3.447624
| 186,857
|
CN(CC(=O)NNC(=O)c1cc2ccccc2cc1O)C(=O)c1cccs1
|
C50170607_decoy
|
MK14
|
Decoy
| 0
| -9.10188
| -4.9
| -3.02
| -4.393734
| 190,547
|
Cc1cc(C(=O)N2C[C@H](C(=O)NC[C@H]3CN(C)CCO3)C3(CC[NH2+]CC3)C2)n(C(C)(C)C)n1
|
C39696818_decoy
|
MK14
|
Decoy
| 0
| -7.11992
| -4.6
| -2.79
| -3.772923
| 168,607
|
Cc1ccc2[nH]cc(CCNC(=O)[C@H]3CN(C(=O)c4ccccc4C(F)(F)F)CC34CC[NH2+]CC4)c2c1
|
C39655832_decoy
|
MK14
|
Decoy
| 0
| -7.94152
| -5.82
| -4.63
| -4.271255
| 183,387
|
Cc1ccc(NC(=O)NC[C@@H](c2cccs2)[NH+](C)C)cc1C(=O)NC(C)C
|
C66686831_decoy
|
CXCR4
|
Decoy
| 0
| -9.36114
| -7.65
| -4.78
| -7.898034
| 84,285
|
CCOC(=O)C1=C(CN2CCC([NH+]3CCCCC3)CC2)NC(=O)N[C@H]1c1ccc(OC)c(OC)c1
|
C57414525_decoy
|
MK14
|
Decoy
| 0
| -7.87804
| -4.41
| -3.15
| -3.553826
| 167,966
|
CCN(CC)c1ccc(/C=C2\S/C(=N/NC(=O)c3ccc(Cl)cc3Cl)NC2=O)cc1
|
C09010256_decoy
|
MK14
|
Decoy
| 0
| -9.27989
| -5.59
| -1.35
| -5.82418
| 173,416
|
CCc1ccc(C[NH2+]Cc2cccc([C@]3(C)NC(=O)NC3=O)c2)s1
|
C66593601_decoy
|
MK14
|
Decoy
| 0
| -6.73644
| -5.88
| -2.05
| -4.336944
| 166,167
|
COc1ccc2c(c1)=[NH+]C(=O)[C@H](CNc1ccc(N3CC[NH+](C)CC3)cc1)C=2
|
C38789849_decoy
|
CXCR4
|
Decoy
| 0
| -7.65214
| -6.7
| -1.86
| -3.401418
| 85,199
|
CC1=C(C(=O)Nc2ccccc2)[C@@H](c2cccc(NC(=O)C3CCC3)c2)N2CCCSC2=[NH+]1
|
C33713307_decoy
|
WEE1
|
Decoy
| 0
| -8.91898
| -5.81
| -1.7
| -5.016337
| 111,065
|
CC[C@H]([NH3+])[C@@H](c1cc(Br)cs1)[NH+](C)Cc1cnn(C)c1
|
C43286776_decoy
|
CXCR4
|
Decoy
| 0
| -9.70459
| -6.94
| -1.53
| -10.32259
| 83,151
|
N#Cc1c(NC(=O)C[NH+]2CCC([C@H](O)c3ccccc3)CC2)sc2c1CCCCC2
|
C26117108_decoy
|
MK14
|
Decoy
| 0
| -8.76795
| -5.57
| -2.02
| -3.91448
| 171,035
|
O=C(Oc1ccc(N2C(=O)[C@H]3CC=CC[C@@H]3C2=O)cc1)c1ccccc1
|
C18243861_decoy
|
MK14
|
Decoy
| 0
| -7.2164
| -5.24
| -3.5
| -3.287711
| 185,742
|
C[C@@H]1CCC2=C3C(=O)N=C(COc4cccc([N+](=O)[O-])c4)N=C3S[C@@H]2C1
|
C39738450_decoy
|
MK14
|
Decoy
| 0
| -8.189
| -6.78
| -1.7
| -4.667304
| 171,800
|
CC(C)c1nnc(NC(=O)CNC(=O)c2sc3ccccc3c2Cl)s1
|
C26572656_decoy
|
MK14
|
Decoy
| 0
| -8.54887
| -5.69
| -3.77
| -4.428265
| 187,999
|
CCOc1cc(C[NH2+]CCCn2cc[nH+]c2)cc(Cl)c1OCc1c(F)cccc1Cl
|
C40719802_decoy
|
CXCR4
|
Decoy
| 0
| -9.73697
| -6.86
| -0.94
| -8.913106
| 82,808
|
Cc1ccc([C@@H]([C@H](C)[NH3+])[NH+](C)Cc2ccccc2Br)o1
|
C43364666_decoy
|
MK14
|
Decoy
| 0
| -5.67708
| -3.84
| -1.8
| -2.765958
| 160,294
|
C[C@@H](OC(=O)C1C[C@H]2CCC[C@@H](C1)C21SCCS1)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl
|
C13015562_decoy
|
MK14
|
Decoy
| 0
| -7.9974
| -7.53
| -3.16
| -5.39383
| 167,478
|
COc1ccccc1/C=C/C(=O)NCC(=O)N/N=C1\C(=O)Nc2ccc(Br)cc21
|
C01866901_decoy
|
MK14
|
Decoy
| 0
| -7.45933
| -4.56
| -3.11
| -3.700914
| 163,512
|
CCOc1cc([C@@H]2N=C(O)c3c(sc4c3CC[NH+](C)C4)N2)ccc1OCc1ccccc1
|
C09299826_decoy
|
MK14
|
Decoy
| 0
| -10.0149
| -6.01
| -1.49
| -4.573652
| 190,124
|
Cc1c(C)c2ccc(NC(=O)CSc3nc4ccccc4s3)cc2[nH]c1=O
|
C49472205_decoy
|
MK14
|
Decoy
| 0
| -8.19088
| -2.94
| -3.04
| -3.042155
| 177,699
|
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