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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
⌀ |
|---|---|---|---|---|---|---|---|---|---|
CCC[C@@H]1CCc2c(sc(NC(=O)c3c(-c4ccccc4)noc3C)c2C(N)=O)C1
|
C00997662_decoy
|
MK14
|
Decoy
| 0
| -7.07898
| -5.08
| -1.85
| -3.480429
| 165,074
|
COc1cc(OC)c(N[C@@H]2[NH+]=c3ccccc3=[NH+]/C2=N\S(=O)(=O)c2ccc(C)c(C)c2)cc1Cl
|
C38984488_decoy
|
MK14
|
Decoy
| 0
| -6.79768
| -5.8
| -4.66
| -3.491354
| 167,384
|
COc1c(C(=O)NC(=S)Nc2ccccc2N2CCCC2)cc2ccccc2c1Br
|
C08835792_decoy
|
WEE1
|
Decoy
| 0
| -8.63683
| -3.57
| -2.07
| -4.784499
| 116,011
|
C[C@@H](CC(=O)N[C@@H]1CCC[C@H](C(F)(F)F)C1)NC(=O)C1CCCCC1
|
C66606209_decoy
|
MK14
|
Decoy
| 0
| -6.46329
| -6.31
| -2.31
| -3.147157
| 169,317
|
CC(C)CCNC(=O)[C@H]1CCCN1C(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)CCCC3)cc1
|
C21712685_decoy
|
MK14
|
Decoy
| 0
| -7.10991
| -5.71
| -2.93
| -4.616783
| 186,140
|
O=C1Nc2cc3[nH]c(=O)[nH]c3cc2N/C1=C/C(=O)c1ccc(C2CCCCC2)cc1
|
C13284054_decoy
|
WEE1
|
Decoy
| 0
| -7.0889
| -8.84
| -3.74
| -5.487132
| 113,387
|
CC(C)(C)NC(=O)CSC1=NC(=O)C[C@H](c2cc(Br)c(O)c(Br)c2)[C@@H]1C#N
|
C64136861_decoy
|
WEE1
|
Decoy
| 0
| -8.96203
| -8.49
| -1.76
| -7.88385
| 116,152
|
C[NH+]1CCN([C@@H](C[NH3+])c2ccc(OC(F)(F)F)cc2)CC1
|
C21013524_decoy
|
CXCR4
|
Decoy
| 0
| -7.22727
| -7.58
| -1.44
| -3.710757
| 83,036
|
COC(=O)[C@H]1[C@H](c2ccc(F)cc2F)NC(=S)N(c2ccc3c(c2)OCCO3)[C@]1(O)C(C)C
|
C37462305_decoy
|
WEE1
|
Decoy
| 0
| -8.45795
| -4.73
| -2.21
| -4.931556
| 113,684
|
Cc1cnc(C)c(-c2ccc3c(c2)C[C@H](CNC(=O)CCC2=c4ccccc4=[NH+]C2)O3)n1
|
C64006923_decoy
|
CXCR4
|
Decoy
| 0
| -8.88484
| -10.24
| -3.1
| -8.827796
| 84,131
|
C[C@H]1CCc2c(sc3ncn([C@@H](C)C(=O)N/N=C/c4cccc5ccccc45)c(=O)c23)C1
|
C06166478_decoy
|
MK14
|
Decoy
| 0
| -9.605
| -3.85
| -2.65
| -3.954996
| 172,024
|
O=C(C[NH+]1CCOCC1)N1N=C(c2c(-c3ccccc3)c3cc(Br)ccc3[nH]c2=O)C[C@H]1c1ccccc1
|
C00842136_decoy
|
MK14
|
Decoy
| 0
| -7.63389
| -4.7
| -2.57
| -3.432022
| 176,180
|
Cc1ccc(NC(=O)C(=O)NC[C@H](C)[NH+]2CCC(C)CC2)c(Br)c1
|
C65601941_decoy
|
MK14
|
Decoy
| 0
| -8.75426
| -4.58
| -0.69
| -4.11445
| 173,368
|
Nc1ccc(N2CCN(C(=O)c3ccc(Br)s3)CC2)c[nH+]1
|
C35367676_decoy
|
MK14
|
Decoy
| 0
| -8.63852
| -5.04
| -1.1
| -3.475263
| 162,011
|
Cc1ccc(O)c(C(=O)OCC(=O)Nc2c(Br)cc([N+](=O)[O-])cc2Br)c1
|
C09097616_decoy
|
MK14
|
Decoy
| 0
| -8.0215
| -4.64
| -1.41
| -4.158375
| 188,074
|
Cc1c(C(=O)N2CCCC[C@H]2C)oc2c1/C(=N/NC(=O)c1ccc(Cl)cc1Cl)CCC2
|
C40813654_decoy
|
MK14
|
Decoy
| 0
| -7.30178
| -8.96
| -1.28
| -6.271073
| 173,312
|
O=C(NNC(=S)NC(=O)c1ccccc1[N+](=O)[O-])c1cc2ccccc2cc1O
|
C12501188_decoy
|
MK14
|
Decoy
| 0
| -7.11539
| -5.66
| -2.37
| -3.870902
| 176,668
|
O=C(N[C@H]1CCOc2ccccc21)N[C@@H]1c2ccccc2C[C@@H]1O
|
C57003558_decoy
|
WEE1
|
Decoy
| 0
| -8.82776
| -9.32
| -1.37
| -8.125036
| 112,692
|
Cc1ccc(N2C(=O)CS[C@H]2c2ccc(NC(=O)/C=C/c3ccccc3)cc2)cc1F
|
C35575948_decoy
|
MK14
|
Decoy
| 0
| -7.92261
| -5.52
| -2.16
| -4.034953
| 185,204
|
CCCCCOc1ccccc1[C@H]1C(C#N)=C(N)Oc2cc(OC(=O)c3ccccc3[N+](=O)[O-])ccc21
|
C38686094_decoy
|
MK14
|
Decoy
| 0
| -5.37999
| -5.33
| -1.3
| -3.966977
| 186,946
|
Cc1ccccc1C[NH+]1CCC([C@]2(CCC(C)C)NC(=O)NC2=O)CC1
|
C11998927_decoy
|
MK14
|
Decoy
| 0
| -5.97058
| -4.96
| -2.4
| -3.330082
| 175,180
|
[NH3+]C[C@H](Oc1cccc(Cl)c1)c1ccc2c(c1)OCCO2
|
C32202576_decoy
|
MK14
|
Decoy
| 0
| -6.81321
| -7.56
| -3.01
| -4.189626
| 158,177
|
Cc1ccc(NC(=O)NC(=O)COC(=O)/C=C/c2ccc(F)cc2)c(C)c1
|
C07565294_decoy
|
MK14
|
Decoy
| 0
| -7.72221
| -5.03
| -3.45
| -3.9268
| 187,250
|
O=C(N[C@@H](NC(=S)Nc1ccccc1Br)C(Cl)(Cl)Cl)c1ccco1
|
C00855860_decoy
|
MK14
|
Decoy
| 0
| -9.89328
| -6.84
| -2.65
| -9.51659
| 177,283
|
Cc1ccc(-c2cc(C(=O)Nc3sc4c(c3C(N)=O)CCCCC4)c3ccccc3n2)s1
|
C00672931_decoy
|
WEE1
|
Decoy
| 0
| -8.63484
| -5.85
| -3.61
| -5.821226
| 113,206
|
CC1CC[NH+](C[C@H]2C[NH+]3CC[C@H]2C[C@@H]3CNC(=S)NCc2ccco2)CC1
|
C08635595_decoy
|
CXCR4
|
Decoy
| 0
| -8.9301
| -8.08
| -2.18
| -10.586706
| 85,640
|
Nc1cccc(-c2noc(-c3ccccc3I)n2)c1
|
C35697122_decoy
|
MK14
|
Decoy
| 0
| -7.71155
| -7.74
| -0.29
| -6.632755
| 159,346
|
C=CCC[C@H](O)C[NH+](CC)CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C)cc1C
|
C36309386_decoy
|
MK14
|
Decoy
| 0
| -7.81978
| -5.88
| -2
| -4.447025
| 174,346
|
C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C=O)[C@@H]1CC[C@@H]2Oc1ccccc1
|
C17020947_decoy
|
MK14
|
Decoy
| 0
| -8.10914
| -5.19
| -1.68
| -3.396811
| 170,098
|
C[C@H]1CCCN(C(=O)c2ccc(S(=O)(=O)N3C[C@@H](C)C[C@H](C)C3)cc2)C1
|
C36730154_decoy
|
MK14
|
Decoy
| 0
| -6.66332
| -4.77
| -1.63
| -3.164941
| 192,093
|
CCOc1cc(/C=N/O)cc(Cl)c1OCc1ccccc1Cl
|
C11953383_decoy
|
MK14
|
Decoy
| 0
| -8.60187
| -5.54
| -0.98
| -4.233281
| 188,161
|
COc1cc([C@@H]2S[C@@H](C)C(=O)Nc3[nH]nc(C)c32)ccc1OCc1ccccc1C
|
C06678763_decoy
|
MK14
|
Decoy
| 0
| -9.05309
| -8.8
| -1.49
| -12.331554
| 174,459
|
COCCCN1C(=O)c2[nH]nc(-c3c(C)cc(C)cc3O)c2[C@H]1c1ccc(OCCC(C)C)c(OC)c1
|
C38705273_decoy
|
MK14
|
Decoy
| 0
| -7.15314
| -4.45
| -2.78
| -3.485258
| 184,466
|
O=C(NNS(=O)(=O)/C=C/c1ccccc1)c1ccccc1NS(=O)(=O)c1cccs1
|
C16150949_decoy
|
MK14
|
Decoy
| 0
| -8.34524
| -5.78
| -2.49
| -4.853708
| 164,135
|
CCOc1ccc(-n2c(SCc3nc(N)nc(N)n3)nc3sc4c(c3c2=O)CCCC4)cc1
|
C17660837_decoy
|
MK14
|
Decoy
| 0
| -7.30202
| -5.63
| -3.24
| -3.339582
| 176,584
|
CNC(=O)[C@@H]1CCCCN1c1ccc(C(F)(F)F)cc1N
|
C42420884_decoy
|
WEE1
|
Decoy
| 0
| -6.35767
| -5.41
| -1.16
| -3.697825
| 112,781
|
Nc1ncnc2c1sc1nc3c(c(-c4ccccc4)c12)CC/C3=C/c1ccccc1
|
C05338293_decoy
|
MK14
|
Decoy
| 0
| -8.98444
| -5.69
| -1.6
| -4.640974
| 179,344
|
O=C(C[NH+](CCCN1CCCC1=O)CC(=O)NC12CC3CC(CC(C3)C1)C2)NC12CC3CC(CC(C3)C1)C2
|
C12551006_decoy
|
MK14
|
Decoy
| 0
| -8.34928
| -5.64
| -4.39
| -3.998804
| 188,282
|
COc1cc(OC)c(C2=CCN(c3nnc(C)c(C)c3C#N)CC2)c(OC)c1
|
C24055540_decoy
|
MK14
|
Decoy
| 0
| -6.29475
| -4.77
| -1.92
| -3.151432
| 174,541
|
Cc1cc(NS(=O)(=O)c2ccc(Br)cc2)c(C)cc1O
|
C02815469_decoy
|
MK14
|
Decoy
| 0
| -8.68383
| -4.43
| -2.45
| -3.969205
| 187,437
|
C[C@H]([NH3+])Cc1cccc(Br)c1OCCCn1cc[nH+]c1
|
C49329033_decoy
|
CXCR4
|
Decoy
| 0
| -8.08959
| -6.61
| -1.42
| -8.593711
| 83,709
|
N#Cc1ccccc1Sc1ccccc1C(=O)OCC(=O)C1=c2ccccc2=[NH+]C1
|
C39946299_decoy
|
CXCR4
|
Decoy
| 0
| -8.62831
| -9.28
| -2.18
| -8.259136
| 85,780
|
CC(C)S(=O)(=O)n1c(N)nc2ccc(-c3[nH]cnc3-c3ccccc3)cc21
|
CHEMBL192848_active
|
MK14
|
Active
| 1
| -5.53909
| -5.27
| -0.47
| -2.673518
| 157,381
|
C=CC[NH+]1CCN(C(=O)c2ccc(COc3ccc4c(c3)[C@H](c3ccccc3)N(C(=O)C3CC3)CC4)o2)CC1
|
C34685751_decoy
|
MK14
|
Decoy
| 0
| -7.20956
| -4.85
| -2.78
| -3.938846
| 192,845
|
O=C1CC(CS[C@@H]2NN=C(COc3ccc([N+](=O)[O-])cc3)N2c2ccccc2)=c2ccccc2=[NH+]1
|
C39698841_decoy
|
MK14
|
Decoy
| 0
| -8.42774
| -7.98
| -2.68
| -5.272149
| 163,296
|
C[C@@H]1CCc2c(sc3c2C(O)=N[C@@H](c2cccc(OC(=O)c4cccs4)c2)N3)C1
|
C15947651_decoy
|
MK14
|
Decoy
| 0
| -9.67169
| -4.69
| -0.26
| -4.213626
| 176,017
|
Cc1ccc(C[NH+](CCc2ccccc2)CC(=O)N2CCc3cc(S(N)(=O)=O)ccc32)s1
|
C24716887_decoy
|
MK14
|
Decoy
| 0
| -7.20728
| -5.6
| -3.1
| -3.783967
| 179,982
|
Cc1ccc2c(c1)[C@@]1(C(=O)N2)[C@@H](C(=O)c2cccc([N+](=O)[O-])c2)[C@]2(C(=O)Nc3ccccc32)[C@H]2CCC[NH+]21
|
C09292073_decoy
|
MK14
|
Decoy
| 0
| -6.07557
| -5.89
| -3.09
| -3.00371
| 168,277
|
O=C(NNc1ccccc1C(F)(F)F)c1ccccc1SC[C@H]1CCCO1
|
C61195589_decoy
|
MK14
|
Decoy
| 0
| -7.87403
| -6.37
| -1.35
| -4.684782
| 169,765
|
Cc1ccc(OCCn2cc(/C=C3/C(=[NH2+])N4N=C(C5CCCCC5)SC4=NC3=O)c3ccccc32)cc1C
|
C27546799_decoy
|
MK14
|
Decoy
| 0
| -9.83308
| -6.57
| -1.71
| -5.264998
| 192,863
|
Cc1ccc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccc(OC(C)C)cc2)C3)cc1
|
C21224579_decoy
|
MK14
|
Decoy
| 0
| -6.3356
| -4.89
| -1.94
| -2.937029
| 167,153
|
[H]/N=C1C(=C\c2cc(C)n(-c3ccc(CC)cc3)c2C)/C(=O)N=C2SC(N3CCOCC3)=NN2/1
|
C20356638_decoy
|
MK14
|
Decoy
| 0
| -8.69483
| -6.04
| -1.81
| -5.080718
| 163,912
|
COc1cc(/C=N/N=C/c2cc(Cl)c(O)c(OC)c2)cc(Cl)c1O
|
C02762443_decoy
|
MK14
|
Decoy
| 0
| -8.84081
| -4.94
| -4.74
| -5.054616
| 178,792
|
COc1ccc(/C=C/C(=O)/N=C2\N=C(C)[C@H]([C@H]3N[C@H](c4cccs4)NO3)S2)cc1
|
C63807356_decoy
|
WEE1
|
Decoy
| 0
| -8.66481
| -8.12
| -1.8
| -7.45013
| 113,649
|
O=C(/C=C/c1ccccc1)NC(=S)Nc1cccc(-c2nc3c(ccc4ccccc43)o2)c1
|
C32126390_decoy
|
MK14
|
Decoy
| 0
| -9.79206
| -6.48
| -1.25
| -5.500951
| 178,198
|
O=C1c2ccccc2N[C@@H](c2ccc(O)c(O)c2)N1c1ccc(Cl)cc1
|
C12632016_decoy
|
MK14
|
Decoy
| 0
| -6.17438
| -5.52
| -0.82
| -3.585374
| 170,281
|
N#Cc1c(N)c(C(=O)[O-])nn(-c2cccc(C(F)(F)F)c2)c1=O
|
C01617452_decoy
|
WEE1
|
Decoy
| 0
| -6.47258
| -8.46
| -0.59
| -7.580078
| 112,504
|
O=C1N/C(=N\c2ccccc2Cl)S/C1=C/c1ccc(Sc2ccc(Cl)cc2)c([N+](=O)[O-])c1
|
C32124672_decoy
|
MK14
|
Decoy
| 0
| -6.9085
| -5.51
| -0.77
| -3.977634
| 172,971
|
CN(C(=O)NCC[NH+]1CCc2sccc2C1)C1CCN(c2cccc[nH+]2)CC1
|
C66187771_decoy
|
MK14
|
Decoy
| 0
| -8.54436
| -1.51
| -1.33
| -3.138874
| 167,721
|
Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)Nc3cccc(NC(=O)c4ccco4)c3)c2)cc1F
|
C10549192_decoy
|
WEE1
|
Decoy
| 0
| -8.66828
| -9.6
| -1.87
| -7.436437
| 115,759
|
C=CCN(C)C(=O)C[C@@H]1c2nc(NC(=O)COc3ccccc3)sc2C[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]21C
|
C43553410_decoy
|
MK14
|
Decoy
| 0
| -8.14123
| -5.24
| -3.35
| -4.38305
| 186,764
|
Cc1ccc(C(=O)NNC(=O)CSc2nnc3c4c5c(sc4ncn23)CCCC5)cc1
|
C12490999_decoy
|
MK14
|
Decoy
| 0
| -8.94236
| -4.29
| -2.23
| -3.758396
| 183,236
|
COc1ccc(CCN2C(=O)c3[nH]nc(-c4cc(Cl)c(C)cc4O)c3[C@@H]2c2ccc(C)cc2)cc1
|
C09243145_decoy
|
MK14
|
Decoy
| 0
| -6.59772
| -6.32
| -1.72
| -3.685046
| 183,717
|
COc1cccc([C@@H]2SCC(=O)Nc3c2c(C)nn3-c2ccc(C)c(Cl)c2)c1OC
|
C08587217_decoy
|
MK14
|
Decoy
| 0
| -8.08913
| -5.34
| -0.51
| -4.034545
| 189,966
|
Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2C)cc1-c1ccc2nc(Nc3ccccc3)ncc2c1
|
CHEMBL215863_active
|
MK14
|
Active
| 1
| -8.45832
| -6.43
| -4.48
| -4.743998
| 157,701
|
Cc1ccc(NC(=O)COC(=O)[C@H](NS(=O)(=O)c2ccc(Cl)cc2)[C@@H](C)O)c(Br)c1
|
C03280806_decoy
|
MK14
|
Decoy
| 0
| -7.33111
| -6.9
| -4.02
| -5.009648
| 180,104
|
CNC(=O)C1=C(C)[NH+]=C2SCCCN2[C@H]1c1ccc([N-]S(=O)(=O)c2cccc3cccnc23)cc1
|
C35337832_decoy
|
WEE1
|
Decoy
| 0
| -8.09018
| -5.76
| -2.94
| -4.926309
| 116,332
|
Cc1c(C(=O)N2CCCC[C@@H]2CO)oc2c(F)cccc12
|
C35208851_decoy
|
MK14
|
Decoy
| 0
| -7.52257
| -5.67
| -1.38
| -4.516524
| 163,687
|
COc1ccc(N2C(=O)NC(=O)/C(=C/c3ccc(-c4ccccc4)o3)C2=O)cc1Cl
|
C13660798_decoy
|
MK14
|
Decoy
| 0
| -9.17057
| -5.22
| -0.61
| -4.532017
| 184,390
|
CCCC(=O)N1CCCN(c2nc(C[NH+]3CCN(c4ccccc4Cl)CC3)cc(=O)[nH]2)CC1
|
C35926408_decoy
|
MK14
|
Decoy
| 0
| -6.44519
| -5.14
| -1.28
| -3.355613
| 183,151
|
O=C(CNC(=O)[C@@H]1Cc2ccccc2O1)NCCC1=c2ccccc2=[NH+]C1
|
C63302965_decoy
|
MK14
|
Decoy
| 0
| -7.01147
| -4.93
| -2.09
| -3.398525
| 188,908
|
N#Cc1c(/[NH+]=c2\oc3ccc(Br)cc3cc2C(=O)Nc2ccccc2)sc2c1CCCC2
|
C27520255_decoy
|
MK14
|
Decoy
| 0
| -9.34792
| -5.46
| -5.06
| -4.052733
| 191,839
|
CCn1c(SCc2nc(N)nc(N(C)C)n2)nnc1-c1cc(-c2ccccc2)nc2ccccc12
|
C24909801_decoy
|
MK14
|
Decoy
| 0
| -7.38755
| -6.47
| -4.96
| -4.208314
| 163,341
|
Nc1ccc(-c2nc(-c3ccc(Br)cc3)no2)cc1F
|
C63010006_decoy
|
WEE1
|
Decoy
| 0
| -7.48013
| -9.05
| -0.94
| -6.518677
| 114,703
|
O=C(CSc1nnc(NC(=O)C23CC4CC(CC(C4)C2)C3)s1)NC1CCCCC1
|
C12180455_decoy
|
MK14
|
Decoy
| 0
| -9.37854
| -5.87
| -1.97
| -4.2136
| 182,601
|
CSc1cccc(N2C(=S)N[C@@H]3C[C@@]2(C)Oc2ccc(C)cc23)c1
|
C02963695_decoy
|
MK14
|
Decoy
| 0
| -8.84852
| -4.15
| -0.41
| -3.399781
| 173,423
|
Nn1c(N/N=C/c2ccccc2Cl)nnc1SCC(=O)Nc1ccccc1
|
C20528181_decoy
|
MK14
|
Decoy
| 0
| -7.63569
| -5.82
| -2.91
| -5.065907
| 163,583
|
CCc1ccc(CCNC(=O)[C@@H]2CN(C(=O)c3cccc(Br)c3)CC23CC[NH2+]CC3)cc1
|
C39654258_decoy
|
MK14
|
Decoy
| 0
| -9.26755
| -5.64
| -2.78
| -5.327468
| 178,986
|
COc1ccccc1C[NH+]1CCC(NC(=O)c2ccc(S(=O)(=O)[N-]c3ccc(F)cc3)cc2)CC1
|
C62566729_decoy
|
WEE1
|
Decoy
| 0
| -8.95584
| -9.85
| -1.81
| -10.022494
| 116,151
|
Cc1cc(Cl)cc(Br)c1OC[C@H](O)C[NH2+]Cc1ccccc1
|
C04299505_decoy
|
MK14
|
Decoy
| 0
| -9.42013
| -3.94
| -2.57
| -4.082343
| 169,072
|
O=C(c1ccc(-c2ccco2)[nH]c1=O)N1CCCc2cc(OC(F)(F)F)ccc21
|
C60163295_decoy
|
MK14
|
Decoy
| 0
| -4.78298
| -5.46
| -2.51
| -2.883902
| 189,863
|
CC(=O)O[C@H]1CC[C@]2(C)C(=CC[C@H]3[C@H]4C[C@H](OC(C)=O)/C(=N\NC(N)=O)[C@]4(C)CC[C@H]32)C1
|
C48522905_decoy
|
MK14
|
Decoy
| 0
| -6.6412
| -5.11
| -3.95
| -2.959384
| 168,709
|
C[C@@H]1S[C@@H](c2cccc(Br)c2)N(c2nc3ccccc3s2)C1=O
|
C16608038_decoy
|
MK14
|
Decoy
| 0
| -5.84891
| -0.38
| -1.64
| -1.652143
| 170,096
|
Nn1c(SCC(=O)Nc2cc(Cl)ccc2-n2cncn2)nnc1-c1ccccc1Cl
|
C08646866_decoy
|
MK14
|
Decoy
| 0
| -7.88779
| -5.68
| -1.85
| -5.138233
| 191,223
|
Cc1cc(C)c(C)c(S(=O)(=O)NC[C@H](c2ccc(N(C)C)cc2)N2CCc3ccccc3C2)c1C
|
C38666963_decoy
|
MK14
|
Decoy
| 0
| -6.24205
| -5.65
| -3.51
| -3.441906
| 179,464
|
Cc1ccc(N2C(=O)[C@H]3[C@H](C)N[C@@]4(C(=O)N(CC(=O)Nc5ccccc5)c5ccccc54)[C@@H]3C2=O)cc1
|
C20807609_decoy
|
WEE1
|
Decoy
| 0
| -8.14368
| -6.16
| -1.35
| -4.606454
| 115,041
|
C[NH+](C)CC(C)(C)CNS(=O)(=O)c1c(Br)cc(N)cc1Br
|
C37063739_decoy
|
MK14
|
Decoy
| 0
| -7.78864
| -4.53
| -3.39
| -4.25726
| 160,138
|
C[C@@H]1C[C@@H](C)C[NH+]([C@@H](c2cccc(F)c2)c2sc3ncnn3c2[O-])C1
|
C23643621_decoy
|
MK14
|
Decoy
| 0
| -5.54413
| -4.52
| -3.18
| -2.661186
| 167,896
|
COc1ccc(S(=O)(=O)N2CCOC23CCN(C(=O)c2ccc(Br)o2)CC3)cc1
|
C09317083_decoy
|
MK14
|
Decoy
| 0
| -7.17347
| -5.58
| -1.24
| -3.438291
| 189,324
|
COc1ccc(NN(Nc2ccc(C)cc2)c2nc(-n3nc(C)cc3C)nc3sc(C)c(C)c23)cc1
|
C34787172_decoy
|
MK14
|
Decoy
| 0
| -7.40677
| -5.59
| -4.8
| -4.004908
| 180,587
|
O=C([O-])c1ccc(/[NH+]=C2\N=c3ccccc3=[NH+][C@@H]2NS(=O)(=O)c2cccs2)cc1
|
C38959489_decoy
|
MK14
|
Decoy
| 0
| -7.8
| -4.97
| -1.7
| -3.367513
| 165,357
|
CC(C)OC(=O)C1=C(CSc2nc3c(cc2C#N)CCCCC3)OC(N)=C(C#N)[C@@H]1c1ccncc1
|
C08451187_decoy
|
WEE1
|
Decoy
| 0
| -8.36352
| -9.31
| -0.68
| -8.329092
| 111,809
|
CC[C@@H](C(=O)Nc1ccc(Cl)cc1)n1nc(-c2ccc(C)cc2)cc(NC(=O)C(C)C)c1=O
|
C64605388_decoy
|
MK14
|
Decoy
| 0
| -7.10223
| -4.7
| -3.53
| -3.443494
| 183,871
|
CCC[NH2+]Cc1cn(CC(c2ccccc2O)c2ccccc2O)c2ccc(C(=O)OC)cc12
|
C39491734_decoy
|
MK14
|
Decoy
| 0
| -6.77179
| -5.11
| -2.28
| -3.804672
| 183,381
|
Cc1ccc2c(c1)=[NH+][C@@H](C(=O)N[C@@H](C)c1ccc3c(c1)OCCO3)C=2Sc1ccc(Cl)cc1
|
C63530714_decoy
|
MK14
|
Decoy
| 0
| -7.34032
| -4.53
| -4.03
| -3.246644
| 164,965
|
C[C@@]12C(=O)N(c3ccccc3)C(=O)[C@@H]1ON(c1ccccc1)[C@@H]2c1ccccc1
|
C13596764_decoy
|
MK14
|
Decoy
| 0
| -5.58854
| -4.59
| -3.02
| -2.558307
| 174,995
|
C=C(C)COc1cccc2c1N[C@H](c1ccccc1OC)[C@@H]1CC=C[C@H]21
|
C14546294_decoy
|
MK14
|
Decoy
| 0
| -4.61434
| -4.41
| -3.61
| -2.387822
| 185,245
|
Cc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3[nH]c(SCc4ccc([N+](=O)[O-])cc4)nc(=O)c32)s1
|
C35532418_decoy
|
MK14
|
Decoy
| 0
| -6.59292
| -6.12
| -3.65
| -3.417491
| 176,109
|
C[C@H](NC(=O)c1ccoc1)C(=O)/N=c1/[nH]c(C[NH+]2CCCCCC2)cs1
|
C51422507_decoy
|
MK14
|
Decoy
| 0
| -8.37056
| -5.72
| -3.16
| -4.158072
| 189,001
|
O=C(NC[C@H]1Cc2ccccc2O1)NC[C@H](c1cccs1)[NH+]1CCCC1
|
C47952242_decoy
|
MK14
|
Decoy
| 0
| -8.70818
| -4.47
| -2.91
| -4.14823
| 169,648
|
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