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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
⌀ |
|---|---|---|---|---|---|---|---|---|---|
Cc1ccc(S(=O)(=O)N2CCn3cccc3[C@@H]2c2ccc(Cl)cc2Cl)cc1
|
C12361518_decoy
|
MK14
|
Decoy
| 0
| -5.32662
| -4.29
| -1.82
| -2.57751
| 172,234
|
CCOC(=O)c1c(NC(=S)Nc2cccc(C)c2)sc2c1CCCC2
|
C01123691_decoy
|
MK14
|
Decoy
| 0
| -9.96242
| -6.06
| -1.35
| -4.85822
| 178,325
|
CCn1c2ccccc2c2cc(C[NH2+][C@@H]3C[C@@H](C(=O)NC(C)C)N(C(C)C)C3)ccc21
|
C20997176_decoy
|
MK14
|
Decoy
| 0
| -7.76505
| -5.42
| -1.24
| -4.648504
| 171,034
|
CCOC(=O)c1c(NC(=O)c2cc([N+](=O)[O-])ccc2NCCc2ccccc2)sc2c1CCCC2
|
C06089558_decoy
|
MK14
|
Decoy
| 0
| -9.07309
| -5.47
| -4.37
| -4.336162
| 184,424
|
CCn1cnnc1-c1cccc(NC(=O)[C@H](c2ccccc2)[NH+]2CCSCC2)c1
|
C48302759_decoy
|
CXCR4
|
Decoy
| 0
| -8.82593
| -9.27
| -1.91
| -4.139729
| 84,119
|
C=C[C@](C)(O)C[NH+](Cc1ccccc1)Cc1nc2scc(-c3cccc(OC)c3)c2c(=O)[nH]1
|
C35746198_decoy
|
CXCR4
|
Decoy
| 0
| -10.5025
| -8.92
| -3.24
| -9.608848
| 84,305
|
CC1=c2ccccc2=[NH+][C@@H]1CN1CC[NH+](Cc2ccccc2F)[C@H](CCO)C1
|
C64158231_decoy
|
MK14
|
Decoy
| 0
| -5.78856
| -4.97
| -1.71
| -3.565411
| 160,461
|
Cc1cc(Br)ccc1-c1ccc(C[NH2+]CCCN2CCCC2=O)o1
|
C13727991_decoy
|
MK14
|
Decoy
| 0
| -8.15854
| -4.47
| -1.62
| -5.019096
| 173,480
|
COC(=O)C[C@@H](NC(=O)N1CCc2[nH]c[nH+]c2[C@@H]1c1ccccc1OC(F)(F)F)C(=O)OC
|
C36579876_decoy
|
MK14
|
Decoy
| 0
| -7.2254
| -4.37
| -2.02
| -3.714818
| 182,857
|
O=C(OCc1nnsc1Cl)c1c2c(nc3ccccc13)CCC2
|
C21602807_decoy
|
MK14
|
Decoy
| 0
| -6.61934
| -5.09
| -0.33
| -3.096166
| 185,745
|
CCCCc1cc(=O)oc2cc(OCC(=O)N3CC[C@@]4(O)CCCC[C@H]4C3)c(Cl)cc12
|
C08918148_decoy
|
MK14
|
Decoy
| 0
| -7.79831
| -5.48
| -2.9
| -4.642946
| 185,875
|
Cc1sc2ncn(CC(=O)N[C@H](c3ccccc3)c3cccs3)c(=O)c2c1-c1ccccc1
|
C12759076_decoy
|
MK14
|
Decoy
| 0
| -6.40055
| -5.4
| -2.58
| -3.584585
| 180,288
|
Cc1nc(C(C)(C)C)nc2sc(C(=O)N[C@@H](C)C(C)C)c(C)c12
|
C22506244_decoy
|
MK14
|
Decoy
| 0
| -8.85677
| -4.65
| -1.08
| -3.892837
| 188,748
|
CC[C@H]1CCCCN1S(=O)(=O)c1ccc2c(c1)C(C)(C)C(=O)N2C
|
C21108993_decoy
|
MK14
|
Decoy
| 0
| -4.75956
| -4.68
| -2.08
| -2.59587
| 174,845
|
C[C@H](NC(=O)C1CCCC1)C(=O)NNC(=O)c1cc2ccccc2cc1O
|
C60633431_decoy
|
MK14
|
Decoy
| 0
| -8.05205
| -7.1
| -3.37
| -4.715792
| 182,460
|
O=C1/C(=C/C=C/c2ccccc2)Oc2c1ccc(O)c2C[NH+]1CCCC[C@H]1c1cccnc1
|
C41584644_decoy
|
MK14
|
Decoy
| 0
| -7.32929
| -7.15
| -0.74
| -4.073671
| 170,906
|
N#C/C(=C\c1cccn1-c1ccc([N+](=O)[O-])cc1)C(=O)Nc1cc(Cl)cc(Cl)c1
|
C35518659_decoy
|
MK14
|
Decoy
| 0
| -8.15584
| -5.28
| -1.2
| -3.820431
| 177,449
|
CCc1nc(-c2cccc(C)c2)c(-c2ccnc(NCc3ccccc3)c2)s1
|
CHEMBL196576_active
|
MK14
|
Active
| 1
| -7.47035
| -5.32
| -0.69
| -3.675021
| 157,426
|
C[C@H](S[C@@H]1NN=C(C2=c3ccccc3=[NH+]C2)N1C1CC1)C(=O)Nc1c(F)cccc1F
|
C39995185_decoy
|
MK14
|
Decoy
| 0
| -9.41136
| -9.16
| -0.5
| -9.154442
| 168,461
|
Cc1ccc([C@@H](c2c(NC(=O)c3ccco3)sc(C)c2C)[NH+]2CCC(Cc3ccccc3)CC2)cc1
|
C02667940_decoy
|
WEE1
|
Decoy
| 0
| -8.07974
| -9.14
| -2.51
| -8.073576
| 116,859
|
COc1cccc(/C=C(\C#N)[C@@H]2[NH+]=c3ccc(C)cc3=[NH+]2)c1OCC(=O)Nc1ccc(F)cc1
|
C39934859_decoy
|
CXCR4
|
Decoy
| 0
| -8.44433
| -7.81
| -2.82
| -7.518995
| 82,806
|
CC[C@@H]1c2ccsc2CCN1C(=O)Nc1ccccc1Cn1cncn1
|
C56734073_decoy
|
MK14
|
Decoy
| 0
| -8.29941
| -6.69
| -2.03
| -7.303926
| 176,761
|
CC1=C(CCC(=O)NC[C@@H](c2ccccc2Cl)c2c[nH]c3ccccc23)[C@@H](C)ON1
|
C39760558_decoy
|
MK14
|
Decoy
| 0
| -8.2046
| -8.17
| -2.35
| -9.205046
| 165,559
|
COc1cc(C[C@@H](C)[NH3+])cc(Br)c1OCc1sccc1Br
|
C43677113_decoy
|
MK14
|
Decoy
| 0
| -10.2992
| -4.07
| -1.32
| -4.351817
| 157,803
|
CC[NH+]1CCC(NS(=O)(=O)c2ccc(N)cc2Br)CC1
|
C40347750_decoy
|
MK14
|
Decoy
| 0
| -5.31689
| -4.59
| -4.49
| -3.181972
| 160,241
|
CNc1nc2c(s1)[C@@H](c1cc3c(c(OC)c1OC)OCO3)CC(=O)N2
|
C66091374_decoy
|
WEE1
|
Decoy
| 0
| -8.39524
| -7.4
| -1.1
| -8.104481
| 112,391
|
Cc1ccc(C(=O)N2C[C@@H](C(=O)NCCc3c[nH]c4ccccc34)C3(CC[NH2+]CC3)C2)c(C)c1
|
C39597888_decoy
|
MK14
|
Decoy
| 0
| -6.58509
| -5.3
| -2.75
| -3.557935
| 163,400
|
CC[NH2+][C@@H](c1cc(Cl)ccc1Cl)c1cc(Br)sc1Br
|
C35560738_decoy
|
MK14
|
Decoy
| 0
| -7.7013
| -3.66
| -2.63
| -2.984101
| 172,389
|
CC[C@@H](C)NC(=O)CCNC(=O)c1cc(N)c(F)cc1Br
|
C61088464_decoy
|
MK14
|
Decoy
| 0
| -6.43364
| -4.41
| -2.07
| -3.523108
| 171,657
|
O=C(CN1CC[NH+](CC(=O)N2c3ccccc3OC[C@H]2c2ccccc2)CC1)N1CCOCC1
|
C23248793_decoy
|
MK14
|
Decoy
| 0
| -8.71708
| -5.8
| -1.77
| -5.624082
| 168,582
|
CCOC(=O)NC(=O)c1c(NC(=O)c2ccno2)sc2c1CC[C@H](C)C2
|
C09704406_decoy
|
WEE1
|
Decoy
| 0
| -7.98721
| -6.46
| -0.49
| -7.58447
| 112,261
|
CCSc1ncccc1C(=O)N1C[C@H](C(=O)NCCSC(C)(C)C)C2(CC[NH2+]CC2)C1
|
C39696474_decoy
|
MK14
|
Decoy
| 0
| -6.99902
| -4.72
| -2.61
| -3.497898
| 161,918
|
CC1CC[NH+](C[C@@H](C)CNC(=O)[C@]2(O)c3ccccc3NC(=O)N2c2ccc(Cl)c(Cl)c2)CC1
|
C03670397_decoy
|
MK14
|
Decoy
| 0
| -8.67758
| -4.68
| -0.99
| -4.071716
| 188,280
|
CCCCSc1nc2n(n1)[C@@H](c1ccc(OCc3ccc(Cl)cc3)c(OCC)c1)C(C(N)=O)=C(C)N2
|
C40986800_decoy
|
MK14
|
Decoy
| 0
| -5.93648
| -5.33
| -2.87
| -3.330425
| 162,164
|
O=S(=O)(Nc1cn[nH]c1)c1ccc(Br)s1
|
C35732200_decoy
|
MK14
|
Decoy
| 0
| -7.55718
| -5.82
| 0.01
| -3.908045
| 171,582
|
O=C(Nc1ccccc1F)[C@H]1Sc2nnc(COc3ccccc3)n2N[C@@H]1c1ccc(F)cc1
|
C09295270_decoy
|
WEE1
|
Decoy
| 0
| -8.50092
| -8.63
| -0.62
| -8.27726
| 113,159
|
Cc1c(/C=N/NC(=S)Nc2ccccc2[N+](=O)[O-])c2ccccn2c1C(=O)c1ccc(F)cc1
|
C12622912_decoy
|
MK14
|
Decoy
| 0
| -5.87717
| -7.52
| -4.28
| -4.007936
| 181,175
|
C[C@@H](C(=O)NC(=O)NC12CC3CC(CC(C3)C1)C2)[NH+]1CCC[C@H](O)C1
|
C39514924_decoy
|
MK14
|
Decoy
| 0
| -7.18498
| -1.3
| -3.69
| -2.072553
| 166,533
|
C[C@H]1CCC[NH+](C[C@H](Cl)c2ccc3c(c2)OCCO3)C1
|
C62342629_decoy
|
MK14
|
Decoy
| 0
| -7.83078
| -4.01
| -4.72
| -2.729909
| 158,659
|
C[C@H]([NH2+]CCC(=O)Nc1sc2c(c1C(=O)Nc1ccc(Br)cc1)CCC2)c1ccccc1
|
C15946935_decoy
|
WEE1
|
Decoy
| 0
| -10.0196
| -8.93
| -3.06
| -8.913196
| 113,766
|
CCOc1ccc([C@@H]2CCCN2C(=O)Nc2ccccc2SCC(N)=O)cc1
|
C58156683_decoy
|
MK14
|
Decoy
| 0
| -8.60437
| -5.86
| -1.39
| -4.412821
| 159,662
|
CCN(CC(=O)NC)[C@@H](c1cc(Br)cs1)[C@@H](C)[NH3+]
|
C43285709_decoy
|
CXCR4
|
Decoy
| 0
| -8.27271
| -5.72
| -0.47
| -9.97357
| 84,564
|
COc1ccc(NCc2cc(Br)c3c(c2)OCO3)cc1C
|
C48440108_decoy
|
MK14
|
Decoy
| 0
| -8.41085
| -4.28
| -1.27
| -3.89256
| 185,604
|
O=C(N[C@@H](c1ccc(F)cc1)c1cccs1)[C@@H]1COc2ccccc2O1
|
C09048147_decoy
|
MK14
|
Decoy
| 0
| -6.89339
| -5.62
| -3.09
| -3.492547
| 158,887
|
O=C1[NH+]=c2ccccc2=[NH+][C@H]1/C=C/c1ccccc1C(F)(F)F
|
C39995833_decoy
|
CXCR4
|
Decoy
| 0
| -7.03158
| -9.75
| -2.7
| -9.368504
| 83,880
|
NC(=O)c1nsc(C(=O)N(Cc2ccco2)[C@@H](C(=O)NC2CCCC2)c2ccc3ncccc3c2)c1N
|
C06445466_decoy
|
WEE1
|
Decoy
| 0
| -8.55632
| -5.62
| -3.57
| -6.717796
| 113,975
|
Cc1c(C[NH2+]CCCc2ccccc2)c(C(=O)[O-])c(C)n1-c1ccc(Cl)cc1
|
C21024729_decoy
|
MK14
|
Decoy
| 0
| -7.78496
| -6.44
| -3.2
| -5.299139
| 169,890
|
CCc1ccc(S(=O)(=O)c2nnn3c2nc(NCCc2c[nH]c4ccccc24)c2ccccc23)cc1
|
C09829960_decoy
|
MK14
|
Decoy
| 0
| -7.95072
| -3.44
| -2.35
| -3.538844
| 181,228
|
COc1ccc(C[NH2+]C2CCCCC2)cc1OC[C@H](O)C[NH+]1CCCN(C)CC1
|
C20167832_decoy
|
CXCR4
|
Decoy
| 0
| -8.83683
| -7.25
| -2.07
| -8.476035
| 85,705
|
O=C(c1cc2c(s1)CCCCCC2)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
|
C07802739_decoy
|
MK14
|
Decoy
| 0
| -6.24013
| -5.19
| -1.86
| -4.246642
| 193,236
|
O=S(=O)(/N=C1\CCCCCN1)c1cccc(NS(=O)(=O)c2ccc3ccccc3c2)c1
|
C16154818_decoy
|
WEE1
|
Decoy
| 0
| -7.51577
| -10.8
| -2.87
| -9.352005
| 113,672
|
Cn1c2ccccc2c2cc([C@H]3Nc4ccccc4C(=O)N3Cc3ccccc3)ccc21
|
C02284055_decoy
|
MK14
|
Decoy
| 0
| -5.36434
| -0.54
| -4.65
| -1.533552
| 177,177
|
CC(C)Oc1ccc(C(=O)Oc2ccc3c(c2)OC(N)=C(C#N)[C@H]3c2ccccc2Br)cc1
|
C38678726_decoy
|
MK14
|
Decoy
| 0
| -7.21041
| -5.82
| -1.77
| -3.794322
| 165,707
|
CN(C)c1ccc([C@H](CNS(=O)(=O)c2ccc3c(c2)OCCCO3)C2=c3ccccc3=[NH+]C2)cc1
|
C63221858_decoy
|
WEE1
|
Decoy
| 0
| -9.61834
| -10.14
| -1.73
| -8.57923
| 115,702
|
COc1cc2c(c(C)c1OC)[C@@H](Cc1ccc(O)cc1)[NH2+]CC2
|
C03847300_decoy
|
MK14
|
Decoy
| 0
| -8.09601
| -5.96
| -2.72
| -5.334694
| 159,072
|
CC1=C(C)[C@H]([NH2+]C[C@@]2(C)CCC[C@@]3(C)c4ccc(C(C)C)cc4CC[C@H]23)N(C[C@@H]2CCCO2)C1=O
|
C36073840_decoy
|
MK14
|
Decoy
| 0
| -9.25579
| -4.7
| -2.98
| -5.110851
| 191,790
|
CCOc1ccc([C@H]2Nc3ccccc3-c3nnc(SCC)nc3O2)cc1C
|
C00671889_decoy
|
MK14
|
Decoy
| 0
| -6.82133
| -5.42
| -1.65
| -3.302952
| 190,875
|
COc1ccc2c(c1)[C@@H](O)CC1(CC[NH+](C[C@@H](O)c3ccc(F)c(F)c3)CC1)O2
|
C12329592_decoy
|
MK14
|
Decoy
| 0
| -9.1564
| -5.54
| -0.65
| -4.287261
| 158,378
|
CC[C@H](C)NS(=O)(=O)c1cccc(-c2nc(-c3ccc(C)cc3)no2)c1
|
C64610878_decoy
|
MK14
|
Decoy
| 0
| -8.30542
| -5.57
| -1.77
| -4.35228
| 190,915
|
CCOc1cc(/C=C2/C(=[NH2+])N3OC(C)=CC3=NC2=O)cc(Cl)c1OCCOc1ccc(OC)cc1
|
C20236267_decoy
|
MK14
|
Decoy
| 0
| -7.74419
| -5.5
| -3.61
| -4.092754
| 164,111
|
C[NH+](CCCOc1cccc(C[NH3+])c1)Cc1ccc(Cl)s1
|
C48971581_decoy
|
CXCR4
|
Decoy
| 0
| -8.50536
| -6.91
| -3.84
| -7.780792
| 82,960
|
Cc1sc2nc(CS[C@@H](C)C(=O)NC[C@@H](c3ccccc3)[NH+]3CCCC3)[nH]c(=O)c2c1C
|
C36750548_decoy
|
MK14
|
Decoy
| 0
| -9.60824
| -5.63
| -2
| -4.699666
| 179,989
|
O=C(CC1=c2ccccc2=[NH+]C1)N1CCC([C@@H]2NN[C@@H](c3ccc(F)cc3)O2)CC1
|
C64410555_decoy
|
MK14
|
Decoy
| 0
| -7.94358
| -7.9
| -2
| -5.099013
| 174,518
|
COc1ccc(C2=C(C)N=[NH+][C@H]2c2ccc(OCc3cnn(-c4ccccc4)c3)c(C)c2O)cc1
|
C39960815_decoy
|
MK14
|
Decoy
| 0
| -7.14781
| -6.56
| -3.72
| -4.225311
| 162,706
|
O=C1c2cccc3c(Nc4ccccc4Br)c([N+](=O)[O-])cc(c23)C(=O)N1c1ccc(O)cc1
|
C59863058_decoy
|
MK14
|
Decoy
| 0
| -7.91699
| -5.98
| -0.28
| -4.435162
| 176,120
|
CCOc1ccc([N+](=O)[O-])cc1C[NH2+]C[C@@H](O)C[NH+]1CCC(C)CC1
|
C67122469_decoy
|
CXCR4
|
Decoy
| 0
| -8.18839
| -6.99
| -1.31
| -7.350532
| 82,879
|
Cc1n[nH]c(C)c1C[NH2+][C@H](C)c1ccc(Br)cc1
|
C49525197_decoy
|
MK14
|
Decoy
| 0
| -5.61666
| -4.26
| -2.27
| -2.833726
| 159,903
|
CC(C)[NH+](C)CC[NH2+]C[C@H](O)COCc1ccc(Cl)cc1
|
C54112747_decoy
|
CXCR4
|
Decoy
| 0
| -7.89107
| -6.16
| -1.96
| -6.714875
| 82,966
|
CC(C)[C@@H](C)N(C)C(=O)c1ccc(Br)o1
|
C44317394_decoy
|
MK14
|
Decoy
| 0
| -6.43915
| -5.81
| -0.83
| -7.621327
| 171,545
|
COc1cc([C@@H]2C(C#N)=C(SCC(=O)Nc3c(C)cccc3C)N=C3CCCC([O-])=C32)ccc1O
|
C13174765_decoy
|
MK14
|
Decoy
| 0
| -7.20418
| -7.41
| -2.12
| -4.567946
| 186,620
|
c1ccc([C@H](CNc2ccc3nnnn3n2)C2=c3ccccc3=[NH+][C@@H]2c2ccccc2)cc1
|
C64176044_decoy
|
MK14
|
Decoy
| 0
| -6.27759
| -5.91
| -4.67
| -3.56718
| 182,419
|
COc1cc(CN(CCC2=c3cc(F)ccc3=[NH+][C@H]2C)C(=S)NC(C)(C)C)cc(OC)c1OC
|
C63655203_decoy
|
MK14
|
Decoy
| 0
| -6.64223
| -5.97
| -3.15
| -3.840236
| 167,320
|
CC1(C)[C@H]2CC[C@]3(C)[C@H](C=CC4=C5C[C@](C)(C(=O)OCC[NH3+])CC(=O)[C@]5(C)CC[C@]43C)[C@@]2(C)CC[C@@H]1O
|
C08740004_decoy
|
MK14
|
Decoy
| 0
| -7.45073
| -5.38
| -4.73
| -2.734325
| 172,623
|
C[NH+](CCn1cc(C[NH3+])nn1)Cc1ccc(Br)cc1
|
C52371790_decoy
|
CXCR4
|
Decoy
| 0
| -7.0787
| -6.59
| -1.76
| -7.760754
| 83,715
|
COc1cccc(F)c1[C@@H]1N[C@@H](C)[C@H](C(=O)NCCC2=c3ccccc3=[NH+]C2)S1
|
C63295493_decoy
|
MK14
|
Decoy
| 0
| -8.44609
| -8.62
| -2.8
| -12.460914
| 171,919
|
COc1cc([N+](=O)[O-])cc2c1N[C@@H](c1ccc(Cl)c(Cl)c1)[C@H]1CC=C[C@H]21
|
C35392010_decoy
|
MK14
|
Decoy
| 0
| -9.48215
| -4.73
| -3.82
| -3.096845
| 175,255
|
CC[NH2+]CCCNCc1cc(Cl)ccc1OCc1ccc(Cl)cc1Cl
|
C13735015_decoy
|
MK14
|
Decoy
| 0
| -9.73933
| -5.22
| -3.4
| -3.849612
| 164,768
|
CCCCCCn1c(/N=C/c2cc(Cl)cc(Cl)c2O)[nH+]c2ccccc21
|
C59946740_decoy
|
MK14
|
Decoy
| 0
| -9.58393
| -7.27
| -2.69
| -8.295884
| 167,260
|
COCC[NH+](Cc1ccc(C)o1)Cc1ccc(C(O)(c2cccc(F)c2)c2cccc(F)c2)o1
|
C36202437_decoy
|
MK14
|
Decoy
| 0
| -7.75768
| -5.48
| -3.57
| -5.076398
| 174,344
|
CC(C)c1ccccc1NC(=O)[C@@H](C)Sc1nnc2n(Cc3ccccc3)c(=O)c3ccccc3n12
|
C16927065_decoy
|
MK14
|
Decoy
| 0
| -4.39275
| -6.25
| -3.25
| -3.559501
| 189,804
|
O=C(N[C@@H]1CCC[C@H]1OCc1ccccc1)[C@@H]1CN(C(=O)c2ccc3ccccc3n2)CC12CC[NH2+]CC2
|
C39609124_decoy
|
WEE1
|
Decoy
| 0
| -8.96304
| -9.22
| -0.66
| -8.15163
| 113,920
|
CCOc1ccc2c(c1)=[NH+][C@H](S[C@H](C)C(=O)N1CCN(CC)CC1)[NH+]=2
|
C63746459_decoy
|
CXCR4
|
Decoy
| 0
| -9.50242
| -7.45
| -1.31
| -4.191413
| 83,624
|
C[C@@H](CC(=O)NC1CC[NH+](CC(F)F)CC1)NC(=O)C1CCCCC1
|
C66642853_decoy
|
MK14
|
Decoy
| 0
| -6.89158
| -4.65
| -1.86
| -2.998324
| 188,364
|
CN(CC(F)(F)F)C(=O)CSc1nc(N)cc(N)n1
|
C48599713_decoy
|
WEE1
|
Decoy
| 0
| -6.73603
| -6.78
| -1.87
| -6.326922
| 112,485
|
Cc1ccc(S(=O)(=O)[N-]c2nc3ccc(C)cc3nc2Nc2ccccc2O)cc1
|
C59129044_decoy
|
MK14
|
Decoy
| 0
| -5.86779
| -6.04
| -2.84
| -3.819085
| 186,263
|
CNC(=O)[C@@H]1CN(C(=O)Cc2csc(-c3ccc(C(F)(F)F)cc3)n2)c2ccccc2O1
|
C25043437_decoy
|
MK14
|
Decoy
| 0
| -6.16694
| -7.51
| -1.38
| -3.993878
| 181,344
|
Cc1cccc2c1=[NH+]C(=O)[C@H]([C@H]([C@@H]1N=NNN1C(C)(C)C)[NH+](Cc1ccccc1)Cc1ccc(Cl)cc1)C=2
|
C39710878_decoy
|
MK14
|
Decoy
| 0
| -5.971
| -4.29
| -1.48
| -2.9774
| 167,051
|
CCc1c(C)sc2nc(SCCc3ccccc3)nc(N3CC[NH+](CC(=O)N4CCCC4)CC3)c12
|
C34762138_decoy
|
MK14
|
Decoy
| 0
| -8.79825
| -6.43
| -1.39
| -5.04835
| 172,836
|
O=S(=O)([N-]c1nn2c([nH+]1)N=C(c1ccccc1)C[C@@H]2c1ccccc1)c1ccc(Cl)cc1
|
C06101513_decoy
|
MK14
|
Decoy
| 0
| -6.71123
| -4.81
| -2.05
| -3.192289
| 177,566
|
Cc1cc2c(cc1C)N/C(=C/C(=O)Nc1ccc(Cl)cc1[N+](=O)[O-])C(=O)N2
|
C39988324_decoy
|
MK14
|
Decoy
| 0
| -6.3839
| -5.19
| 0.43
| -4.457079
| 162,942
|
N#Cc1ccsc1NC(=O)C[NH+]1CCC[C@H]1c1ccc2c(c1)OCCO2
|
C08231496_decoy
|
MK14
|
Decoy
| 0
| -7.29502
| -8.03
| -2.63
| -6.093527
| 190,975
|
CNS(=O)(=O)c1ccc(CNC(=O)NC23CC4CC(CC(C4)C2)C3)s1
|
C60893104_decoy
|
MK14
|
Decoy
| 0
| -7.9432
| -5.16
| -3.51
| -3.216415
| 177,017
|
CCc1cccc2c([C@@H](CC(=O)N(CC[NH+](C)C)Cc3ccccc3)c3ccccc3)c[nH]c12
|
C35371432_decoy
|
MK14
|
Decoy
| 0
| -6.4808
| -4.95
| -4.33
| -3.588428
| 160,042
|
O=C(Nc1ccc([N+](=O)[O-])cc1Br)/C(Br)=C/c1ccccc1
|
C27563005_decoy
|
MK14
|
Decoy
| 0
| -6.91517
| -4.38
| -0.68
| -3.910863
| 177,051
|
C[C@H](CNC(=O)[C@@H]1C[C@@H]2CCC[NH+]2[C@]12C(=O)Nc1ccccc12)c1ccccc1
|
C06894669_decoy
|
MK14
|
Decoy
| 0
| -7.24221
| -5.12
| -4.79
| -3.349904
| 171,932
|
COc1ccc([C@@H]2C(C#N)=C(N)OC3=C2C(=O)CC(C)(C)C3)cc1Cn1nc(C)c(CBr)c1C
|
C01107299_decoy
|
MK14
|
Decoy
| 0
| -7.7683
| -5.41
| -0.88
| -3.711493
| 162,130
|
Cc1ccc2[nH]c(S[C@@H](C)C(=O)/C(C#N)=C3/Nc4ccccc4S3)nc2c1
|
C23514177_decoy
|
MK14
|
Decoy
| 0
| -7.38068
| -5
| -1.7
| -4.088245
| 176,714
|
CCOC(=O)C1=C(c2ccccc2)NC(SCC(=O)NC(C)(C)C)=C(C#N)[C@H]1c1ccccc1Cl
|
C20347843_decoy
|
MK14
|
Decoy
| 0
| -7.63373
| -5.62
| -3.06
| -4.852857
| 164,491
|
COc1ccccc1[C@H]1C(C#N)=C(N)Oc2cc(OC(=O)c3oc4ccc(F)cc4c3C)ccc21
|
C38687269_decoy
|
WEE1
|
Decoy
| 0
| -9.57941
| -10.65
| -1.45
| -8.761234
| 113,189
|
CC[C@H]1c2ccsc2CCN1S(=O)(=O)c1cccc2nsnc12
|
C19096719_decoy
|
MK14
|
Decoy
| 0
| -7.14941
| -5.57
| -2.51
| -3.046626
| 188,438
|
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