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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
⌀ |
|---|---|---|---|---|---|---|---|---|---|
CN(C)c1ccc(NC(=O)[C@@H]([C@H]2CC=CCC2)N(Cc2nc(-c3ccccc3)cs2)C(=O)Cn2nnc3ccccc32)cc1
|
C08695843_decoy
|
MK14
|
Decoy
| 0
| -8.08146
| -6.32
| -3.36
| -4.429747
| 183,788
|
C=CCOC(=O)c1sc2nc(C[NH+](C[C@H](O)COc3ccccc3C)C3CC3)[nH]c(=O)c2c1C
|
C35747080_decoy
|
MK14
|
Decoy
| 0
| -8.96807
| -3.21
| -3.07
| -4.760018
| 182,847
|
Cc1[nH]c(=O)[nH]c(=O)c1C[NH+]1C[C@H]2CCC[C@](O)(c3ccc(F)cc3)[C@@H]2C1
|
C57796844_decoy
|
MK14
|
Decoy
| 0
| -7.69206
| -5.74
| -2.25
| -3.438184
| 166,550
|
Cc1ccc(COc2ccc([C@H]3C(C#N)=C(N)Oc4cc(O)ccc43)cc2)cc1
|
C04177278_decoy
|
MK14
|
Decoy
| 0
| -6.60119
| -7.06
| -0.57
| -4.849588
| 173,523
|
C[C@@H]1CN(C(c2ccccc2)c2ccccc2)[C@@H](C)CN1C(=O)c1cc2c(C(=O)C(=O)N(C)C)cn(C)c2cc1Cl
|
CHEMBL591217_active
|
MK14
|
Active
| 1
| -5.10813
| -5.03
| -2.54
| -3.165714
| 157,463
|
C[C@H]1CN(C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)c2ccc([N+](=O)[O-])cc2)CCN1C(=O)C1CC1
|
C06717804_decoy
|
MK14
|
Decoy
| 0
| -5.12055
| -5.47
| -5.56
| -3.288705
| 164,023
|
C#CCn1/c(=N/C(=O)c2nc3ccccc3s2)sc2ccc(Cl)c(Cl)c21
|
C08957718_decoy
|
MK14
|
Decoy
| 0
| -9.94109
| -4.79
| -1.09
| -4.010128
| 172,281
|
CC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)NNc1ccc(Br)cc1
|
C58636481_decoy
|
MK14
|
Decoy
| 0
| -6.7735
| -7.45
| -3.71
| -4.423035
| 159,564
|
CC[C@H](C)c1ccc([C@H](NC(=O)C(=O)Nc2ccc(C(N)=O)cc2)C(C)C)cc1
|
C49248233_decoy
|
MK14
|
Decoy
| 0
| -8.92648
| -4.83
| -1.55
| -4.703113
| 159,559
|
Cc1ccc(CNc2nc3ccc(C)cn3c(=O)c2/C=C2\SC(=S)N(Cc3ccco3)C2=O)cc1
|
C16734677_decoy
|
WEE1
|
Decoy
| 0
| -7.64649
| -6.04
| -2.07
| -5.122148
| 114,871
|
COc1ccc(C[C@@]2(C[NH+]3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)C(=O)N(C)C(=O)N=C2[O-])c(OC)c1
|
C43737346_decoy
|
MK14
|
Decoy
| 0
| -5.93239
| -4.95
| -3.91
| -3.441075
| 193,005
|
CC[C@H](C(=O)N1C[C@H](C(=O)NCc2cc(Br)ccc2F)C2(CC[NH2+]CC2)C1)c1ccccc1
|
C39600841_decoy
|
MK14
|
Decoy
| 0
| -6.02765
| -5.7
| -1.77
| -3.383358
| 160,803
|
COc1ccc(/C=N/NC(=O)CSc2nnc(-c3ccc(Br)cc3)n2C)cc1
|
C02381337_decoy
|
MK14
|
Decoy
| 0
| -7.61746
| -4.43
| -2.78
| -3.589214
| 184,777
|
O=C(NNC(=O)c1cc2cc(Br)ccc2oc1=O)c1ccc(O)cc1O
|
C01926024_decoy
|
MK14
|
Decoy
| 0
| -8.91011
| -5.34
| -2.01
| -4.293987
| 176,642
|
CC[C@H](C)[C@H]([NH2+]C[C@H](O)COC(C)(C)C)c1nc(-c2ccc3c(c2)OCO3)no1
|
C36154998_decoy
|
MK14
|
Decoy
| 0
| -8.25778
| -5.18
| -1.57
| -5.523859
| 183,497
|
N#Cc1ccc(CSc2nnc(NC(=O)COc3ccc(Cl)cc3Cl)s2)cc1
|
C14621440_decoy
|
MK14
|
Decoy
| 0
| -8.35294
| -5
| -1.52
| -3.926949
| 166,242
|
C[C@@H]1[C@@H](C)CCC[C@H]1NC(=O)Cn1ncc2c3ccccc3n(Cc3ccc(Cl)cc3)c2c1=O
|
C08933531_decoy
|
MK14
|
Decoy
| 0
| -7.21506
| -4.81
| -2.43
| -3.556695
| 184,525
|
CC1=C([C@@H](C)NC(=O)[C@@H]2CN(C(=O)[C@H](Oc3ccccc3)C(C)C)CC23CC[NH2+]CC3)[C@H](C)N=N1
|
C39674529_decoy
|
MK14
|
Decoy
| 0
| -6.32843
| -5.05
| -2.69
| -3.645475
| 167,954
|
CCOC(=O)C1=C(C[NH+](C)CC)N(CC)C(=O)N[C@@H]1c1ccc(Cl)cc1Cl
|
C35641315_decoy
|
MK14
|
Decoy
| 0
| -7.23065
| -3.42
| -1.78
| -3.214645
| 187,797
|
Cc1ccc(CC(=O)N2C[C@H](C(=O)NCc3ccc4c(c3)CCCN4C)C3(CC[NH2+]CC3)C2)cc1
|
C39672306_decoy
|
MK14
|
Decoy
| 0
| -8.29765
| -6.74
| -2.57
| -4.778705
| 180,004
|
CC(C)Cc1ccc([C@@H](C)c2nc3ccccc3n2C[C@@H](O)C[NH+](Cc2ccccc2)C2CCCCC2)cc1
|
C27694988_decoy
|
MK14
|
Decoy
| 0
| -9.8125
| -5.64
| -2.84
| -6.108502
| 175,860
|
CCOC(=O)[C@@H]1C2=C(CCCC2)S[C@@H]1NC(=O)[C@H]1C(=O)[NH+]=c2ccccc2=C1O
|
C39777149_decoy
|
MK14
|
Decoy
| 0
| -9.70159
| -5.33
| -1.84
| -4.221953
| 179,901
|
CCC(=O)Nc1ccc([C@H](C)[NH2+][C@H](C)C(=O)Nc2cccc(Cl)c2C)cc1
|
C30499498_decoy
|
CXCR4
|
Decoy
| 0
| -8.77696
| -8.36
| -1.18
| -8.062362
| 84,252
|
C[C@@H](CNC(=O)[C@@H]1CSC[C@H](c2ccc(-c3ccccc3)cc2)[NH2+]1)c1ccccc1
|
C44163771_decoy
|
MK14
|
Decoy
| 0
| -8.64235
| -5.95
| -1.41
| -4.508827
| 164,758
|
Cc1ccc(/[NH+]=c2\oc3c(O)cc(C(C)(C)C)cc3cc2C(N)=S)cc1C
|
C59170823_decoy
|
MK14
|
Decoy
| 0
| -9.05065
| -5.68
| -1.99
| -3.722945
| 165,417
|
CCCC[NH+](CCO)[C@@H](c1ccc(Br)cc1)[C@H]([NH3+])CC
|
C42954623_decoy
|
CXCR4
|
Decoy
| 0
| -7.91152
| -6.42
| -2.72
| -8.442742
| 82,855
|
C=C(C)COc1ccc(-c2ncncc2-c2ccc(Br)cc2)c(O)c1
|
C13122738_decoy
|
MK14
|
Decoy
| 0
| -6.85657
| -4.7
| -1.23
| -3.298043
| 163,661
|
CCc1cc(=O)oc2cc(C)cc(OCC(=O)NCC(=O)NCC(=O)N3CC[C@]4(O)CCCC[C@@H]4C3)c12
|
C02111514_decoy
|
MK14
|
Decoy
| 0
| -6.71869
| -7.02
| -3.44
| -4.295482
| 166,388
|
CC(C)(C)OC(=O)N1CCC2(CC1)CNc1ccccc12
|
C16678119_decoy
|
MK14
|
Decoy
| 0
| -8.16445
| -5.17
| -1.57
| -3.61999
| 163,682
|
Cn1c(=O)c(=O)n(Cc2ccc(C(=O)NCCC3=c4cc(Cl)ccc4=[NH+]C3)cc2)c2ccccc21
|
C64526444_decoy
|
MK14
|
Decoy
| 0
| -7.9866
| -6.79
| -2.05
| -4.217585
| 163,770
|
CC1=C(C(=O)Nc2ccc(Cl)cc2)[C@H](c2ccc(Br)cc2)n2nnnc2N1
|
C09941960_decoy
|
WEE1
|
Decoy
| 0
| -8.7094
| -9.05
| -3.59
| -8.328594
| 113,561
|
COc1cc(C(NC(=O)c2ccc(F)cc2)NC(=O)c2ccc(F)cc2)ccc1OCc1ccccc1
|
C39859556_decoy
|
WEE1
|
Decoy
| 0
| -7.83565
| -7.26
| -2.83
| -6.017984
| 113,846
|
COc1ccc(CN2COc3cc(C)c4c(c3C2)O/C(=C\c2ccc(Cl)c(Cl)c2)C4=O)cc1
|
C41648884_decoy
|
MK14
|
Decoy
| 0
| -7.71309
| -5.96
| -3.33
| -3.454364
| 174,818
|
COc1c(Cl)cc(C(=O)Oc2ccc3c(c2)OC(N)=C(C#N)[C@@H]3c2ccc(SC)cc2)cc1Cl
|
C38700701_decoy
|
MK14
|
Decoy
| 0
| -7.90263
| -5.77
| -2.06
| -4.509166
| 183,710
|
C[C@H](Nc1ccc2oc(=O)[nH]c2c1)c1ccc(Cl)c(Cl)c1
|
C37130061_decoy
|
MK14
|
Decoy
| 0
| -8.03503
| -7.95
| -1.64
| -9.811487
| 187,453
|
Cc1oc2c(C[NH+]3CCN(CCO)CC3)c(O)ccc2c(=O)c1Oc1ccccc1Br
|
C20412351_decoy
|
MK14
|
Decoy
| 0
| -7.41776
| -7.9
| -2.7
| -4.468579
| 165,578
|
C=CCNS(=O)(=O)c1cccc(C(=O)NC[C@H](C2=c3ccccc3=[NH+]C2)c2ccc(OC)cc2)c1
|
C64169865_decoy
|
WEE1
|
Decoy
| 0
| -7.62782
| -9.86
| -2.09
| -8.303874
| 113,952
|
C[NH+]1CCC(N2CCC[C@@H](NC(=O)C3([NH+]4CCCCC4)CCCCC3)C2)CC1
|
C19740412_decoy
|
CXCR4
|
Decoy
| 0
| -10.2714
| -7.97
| -3.03
| -3.964307
| 85,501
|
O=C(NC1CC1)c1ccc(NC(=O)C2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)cc1
|
C22193025_decoy
|
WEE1
|
Decoy
| 0
| -8.78137
| -9.94
| -2.76
| -10.389883
| 112,978
|
CC(C)(C)OC(=O)N1CCC[C@H](C(=O)NNC(=O)c2cc3c(s2)CCCCC3)C1
|
C24705305_decoy
|
WEE1
|
Decoy
| 0
| -7.75499
| -8.15
| -4.27
| -6.759993
| 113,622
|
Cc1cc(CCl)ccc1N(C)Cc1[nH+]ccn1C
|
C62254098_decoy
|
MK14
|
Decoy
| 0
| -7.81735
| -4.9
| -1.6
| -4.406755
| 158,559
|
COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)C3CC[NH+](Cc4cccc(C)c4)CC3)cc2)c1
|
C39758266_decoy
|
WEE1
|
Decoy
| 0
| -9.90682
| -7.7
| -3.99
| -8.019062
| 113,793
|
C[C@@H](C(=O)Nc1ccc(F)c(F)c1F)[NH+]1CCN(c2ccccc2O)CC1
|
C03325512_decoy
|
MK14
|
Decoy
| 0
| -7.82726
| -6.52
| -1.2
| -4.111634
| 176,775
|
O=C(NCC[C@@H]1CCCCN1S(=O)(=O)c1cccs1)C(=O)Nc1cc2c3c(c1)CCN3C(=O)CC2
|
C49487394_decoy
|
MK14
|
Decoy
| 0
| -9.44986
| -6.41
| -5.32
| -5.635943
| 163,964
|
COC(=O)c1ccc([C@H]2Nc3ccc(S(=O)(=O)Nc4cc(Cl)ccc4C)cc3[C@H]3C=CC[C@H]32)cc1
|
C58848166_decoy
|
WEE1
|
Decoy
| 0
| -9.30893
| -8.86
| -3.92
| -7.430416
| 116,846
|
COc1ccc(C(=O)Nc2[nH+]cccc2[O-])cc1S(=O)(=O)Nc1ccc(Br)cc1
|
C22264597_decoy
|
WEE1
|
Decoy
| 0
| -9.28447
| -9.39
| -2.51
| -9.419837
| 111,393
|
O=C1/C(=C/c2cccc(Br)c2)Oc2c1ccc(O)c2C[NH+]1CCCC[C@H]1c1cccnc1
|
C41584633_decoy
|
MK14
|
Decoy
| 0
| -7.00597
| -5.4
| -0.3
| -3.187635
| 172,907
|
CCOc1ccc([C@H]2[C@@H]3[NH+]=c4ccccc4=C3C[C@H]3C(=O)N(CCC4=CCCCC4)CC(=O)N32)cc1OC
|
C63141982_decoy
|
MK14
|
Decoy
| 0
| -7.16983
| -5.46
| -3.69
| -3.844054
| 192,817
|
Cc1ccc(Cl)cc1NC(=O)[C@H](C)Sc1nc(N)c2c(C)c(C)sc2n1
|
C46581460_decoy
|
WEE1
|
Decoy
| 0
| -9.47469
| -9.21
| -1.61
| -8.999943
| 114,797
|
CCOC(=O)c1c(NC(=O)CCCOc2cc(C)c(Cl)c(C)c2)sc(C)c1-c1ccc(Cl)cc1
|
C01980133_decoy
|
MK14
|
Decoy
| 0
| -8.9168
| -5.93
| -2.83
| -5.070901
| 175,737
|
CC[C@H]([NH3+])[C@H](c1ccc(Cl)s1)[NH+](CC)CC(=O)NC(C)C
|
C43253645_decoy
|
CXCR4
|
Decoy
| 0
| -9.06294
| -6.7
| -1.86
| -8.549013
| 82,860
|
Nc1nc(N)nc(CSc2ncc(Cl)cc2Cl)n1
|
C45009421_decoy
|
MK14
|
Decoy
| 0
| -8.07596
| -6.67
| -0.55
| -6.594792
| 176,551
|
O=C(COC(=O)CCCC1=c2ccccc2=[NH+]C1)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl
|
C63258982_decoy
|
MK14
|
Decoy
| 0
| -7.49749
| -5.58
| -2.62
| -4.021724
| 179,866
|
CC[C@H]1CCCCN1C(=O)CS[C@@H]1NN=C(C2=c3ccccc3=[NH+]C2)N1c1ccc(Cl)cc1
|
C39946794_decoy
|
MK14
|
Decoy
| 0
| -5.83669
| -4.93
| -3.52
| -3.098213
| 165,207
|
Cc1ccccc1/C=N/n1c(N)c(C(=O)NCCC2=CCCCC2)c2nc3ccccc3nc21
|
C02403419_decoy
|
MK14
|
Decoy
| 0
| -7.213
| -6.23
| -0.7
| -4.363695
| 178,625
|
Cc1cc(N2CCSCC2)ccc1N[C@@H](C)C(=O)NCCC(C)C
|
C51186218_decoy
|
MK14
|
Decoy
| 0
| -8.25778
| -5.73
| -1.79
| -4.15936
| 188,250
|
CC(=O)C1=NN(c2ccccc2)[C@]2(S1)S[C@@H](c1ccccc1)c1ccccc12
|
C06820698_decoy
|
MK14
|
Decoy
| 0
| -7.51195
| -4.56
| -1.74
| -3.067233
| 170,117
|
CC[C@]1(C)C[C@](CC#N)(c2ccccc2OC)CCO1
|
C00171717_decoy
|
MK14
|
Decoy
| 0
| -7.23713
| -7.05
| -1.29
| -6.705273
| 171,522
|
CCc1c(C)sc(NC(=O)COc2ccc(C)c(C)c2)c1C(N)=O
|
C10149235_decoy
|
MK14
|
Decoy
| 0
| -5.70416
| -5.43
| -0.99
| -3.02118
| 190,481
|
Cc1n[nH]c(Sc2ccc(Cl)cc2N)n1
|
C41062467_decoy
|
WEE1
|
Decoy
| 0
| -8.1803
| -6.79
| -2.6
| -7.265229
| 112,626
|
Cc1ccc2c(c1)=[NH+][C@H]([C@H](NC(=O)C1=CN(C3CCCCC3)NN1)C(C)C)[NH+]=2
|
C64137307_decoy
|
MK14
|
Decoy
| 0
| -7.38506
| -5.05
| -2.29
| -3.456653
| 159,805
|
CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@]12C(=O)N1c3c(cc(OC)cc32)C(C)=CC1(C)C
|
C09846918_decoy
|
WEE1
|
Decoy
| 0
| -7.49828
| -4.77
| -1.96
| -4.415489
| 115,015
|
COC(=O)[C@H]1[NH+]=c2ccc(Cl)cc2=C1NC(=O)C[NH+]1CCCCCC1
|
C38600425_decoy
|
MK14
|
Decoy
| 0
| -6.73431
| -1.25
| -1.16
| -2.354543
| 167,981
|
C[C@H]1CCCC[C@H]1NS(=O)(=O)c1ccc(F)c(C(=O)Nc2ccc(Cl)cc2C(F)(F)F)c1
|
C09439434_decoy
|
MK14
|
Decoy
| 0
| -8.77649
| -5.28
| -1.05
| -4.343187
| 178,226
|
CN(C)c1ccc(/C=N/NC(=O)CCCSc2nnc(-c3ccccc3Br)n2N)cc1
|
C58988541_decoy
|
MK14
|
Decoy
| 0
| -7.63339
| -5.45
| -2.99
| -3.990504
| 186,814
|
Nc1ncc(S(=O)(=O)[N-]c2cc(Cl)ccc2F)cn1
|
C50654124_decoy
|
WEE1
|
Decoy
| 0
| -6.93628
| -6.12
| -0.77
| -6.158656
| 112,538
|
Oc1c([C@@H](c2cccc(F)c2)N2CCc3ccccc3C2)sc2nc(-c3ccco3)nn12
|
C22852193_decoy
|
MK14
|
Decoy
| 0
| -7.0471
| -5.2
| -2.72
| -3.424109
| 172,051
|
O=CN(c1cccc(Cl)c1)[C@H](C(=O)NC1CCCCC1)c1cccc(O)c1
|
C36483992_decoy
|
MK14
|
Decoy
| 0
| -5.20218
| -5.17
| -1.39
| -3.07028
| 178,002
|
CCOC(=O)c1sc2[nH+]c3c(c(-c4ccc(OC)c(OC)c4)c2c1N)CCc1cc(OC)ccc1-3
|
C35148132_decoy
|
MK14
|
Decoy
| 0
| -7.94887
| -4.96
| -3.48
| -3.903351
| 170,947
|
CCC1=C[C@@](O)(C(F)(F)F)N(C(=O)c2ccc([N+](=O)[O-])cc2)N1
|
C01774696_decoy
|
MK14
|
Decoy
| 0
| -6.32204
| -4.66
| -2.99
| -3.706563
| 182,304
|
C[C@H]1CCc2c(sc(NC(=S)NC(=O)/C=C/c3ccc(-c4cc(Cl)cc(Cl)c4)o3)c2C#N)C1
|
C59331661_decoy
|
MK14
|
Decoy
| 0
| -10.7099
| -5.81
| -2.1
| -5.605837
| 187,720
|
Nc1ncc(NC(=O)c2cc(NC(=O)c3cccc(C(F)(F)F)c3)ccc2Cl)cc1Cl
|
CHEMBL475817_active
|
MK14
|
Active
| 1
| -8.93931
| -5.93
| -1.31
| -4.66283
| 157,398
|
Cc1c(-n2nnnc2S[C@@H](C)c2ccccc2)c(=O)n(-c2ccccc2)n1C
|
C12690916_decoy
|
MK14
|
Decoy
| 0
| -6.46259
| -4.9
| -1.69
| -3.245705
| 174,531
|
CCOC(=O)C1=C(CS(=O)(=O)c2ccccc2)NC(=O)N[C@@H]1c1ccc(C)cc1
|
C05031494_decoy
|
MK14
|
Decoy
| 0
| -6.25771
| -6.12
| -1.12
| -3.757739
| 161,623
|
CN(C)c1ccc([C@H](CNC(=O)[C@H]2CCS(=O)(=O)C2)C2=c3ccccc3=[NH+]C2)cc1
|
C63844212_decoy
|
MK14
|
Decoy
| 0
| -7.53905
| -5.73
| -3.45
| -4.056503
| 190,615
|
Cc1ccc(C(=O)N/N=C/c2ccc(-c3ccc(Br)cc3)o2)o1
|
C04524198_decoy
|
MK14
|
Decoy
| 0
| -7.77493
| -5.77
| -0.42
| -4.953516
| 185,675
|
CC[C@@H](C)c1ccc([C@@H](CC)NS(=O)(=O)Cc2ccc(Cl)cc2)cc1
|
C39968609_decoy
|
MK14
|
Decoy
| 0
| -8.54006
| -3.32
| -3.54
| -4.373526
| 185,365
|
Cc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@H]3N2c2ccc(C)cc2)cc1
|
C32504571_decoy
|
MK14
|
Decoy
| 0
| -6.56087
| -5.39
| -1.58
| -3.903632
| 192,169
|
Cc1ccccc1-n1c(C)c(C)n2c3c(=O)n(C[C@H](C)CNc4ccccc4O)c(=O)n(C)c3nc12
|
C10048398_decoy
|
MK14
|
Decoy
| 0
| -6.84769
| -5.49
| -2.06
| -3.40803
| 163,083
|
C[C@@H](/C(N)=N/O)N(C)S(C)(=O)=O
|
C45145697_decoy
|
CXCR4
|
Decoy
| 0
| -5.31926
| -5.05
| -0.88
| -2.196287
| 85,470
|
C[C@H](Cc1cccs1)NC(=O)Nc1ccc(-c2nnc3n2CCCC3)cc1
|
C66956505_decoy
|
MK14
|
Decoy
| 0
| -8.52617
| -4.95
| -1.04
| -3.961553
| 178,066
|
O=C1C[C@@H](N(Cc2cccs2)C(=O)Nc2ccccc2)C(=O)N1c1ccc(Cl)cc1
|
C01442276_decoy
|
MK14
|
Decoy
| 0
| -6.96436
| -4.16
| -2.33
| -3.151936
| 174,767
|
Cc1cc(C)c(NC(=O)CNC(=O)Cc2ccc3ccccc3c2)c(C)c1
|
C12975702_decoy
|
MK14
|
Decoy
| 0
| -5.95764
| -5.87
| -1.56
| -3.334739
| 177,880
|
CC1=C(C#N)[C@@H](c2ccc(Cl)cc2)C(C(=O)OCc2ccccc2)=C(N)O1
|
C00994183_decoy
|
MK14
|
Decoy
| 0
| -5.74071
| -5.62
| -1.56
| -3.279651
| 186,878
|
COc1ccc(SCCC(=O)Nc2sc3c(c2-c2nc4ccccc4s2)CC[C@H](C)C3)cc1
|
C10032172_decoy
|
MK14
|
Decoy
| 0
| -7.97075
| -5.25
| -4.72
| -3.9075
| 175,627
|
O[C@H]1c2ccccc2[C@@]2(O)[C@@H]1[C@@H](c1ccccc1)[C@H](c1ccccc1)[C@@]2(O)c1ccccc1
|
C16953157_decoy
|
MK14
|
Decoy
| 0
| -6.04545
| -5.43
| -2.53
| -2.987697
| 177,635
|
N#CC1=C(N)Oc2cc(OC(=O)c3cc4ccccc4oc3=O)ccc2[C@H]1c1ccccc1F
|
C38687934_decoy
|
WEE1
|
Decoy
| 0
| -8.31871
| -11.05
| -0.66
| -8.199539
| 113,286
|
Cc1ccc(NC(=O)CSc2nc3c(sc(=S)n3-c3ccccc3C)c(=O)[nH]2)cc1
|
C32948423_decoy
|
MK14
|
Decoy
| 0
| -7.79156
| -5.16
| -1.2
| -4.171174
| 177,099
|
CCc1sc2nc(SCC(=O)NC3(C#N)CCCC3)n(-c3cccc(OC)c3)c(=O)c2c1C
|
C33476817_decoy
|
MK14
|
Decoy
| 0
| -8.94305
| -7.12
| -1.58
| -11.665183
| 185,948
|
N#C[C@@]1(Nc2ccccc2Br)CCCc2ccccc21
|
C37938550_decoy
|
MK14
|
Decoy
| 0
| -4.9739
| -5.56
| -0.94
| -2.928375
| 171,093
|
COC(=O)c1cccc(N/C=C2\C(=O)NC(=S)N(CCC3=CCCCC3)C2=O)c1
|
C05489597_decoy
|
MK14
|
Decoy
| 0
| -9.43392
| -7.13
| -1.4
| -4.268664
| 161,622
|
Nc1nc(COC(=O)Cc2cccs2)nc2sc3c(c12)CCCC3
|
C28083172_decoy
|
MK14
|
Decoy
| 0
| -9.6521
| -6.12
| -0.81
| -5.574101
| 178,839
|
CCOc1cc2c(cc1OCC)[C@@H](c1ccc(-c3ccccc3)cc1)NCC2
|
C20506932_decoy
|
MK14
|
Decoy
| 0
| -8.50554
| -4.71
| -2.22
| -4.076423
| 185,300
|
O=C(Nc1cc(Cl)ccc1OCC(F)(F)F)C1=NN([C@@H]2CCS(=O)(=O)C2)C(=O)CC1
|
C45800703_decoy
|
MK14
|
Decoy
| 0
| -7.68857
| -5.39
| -1.33
| -3.633581
| 193,062
|
C=CCOC(=O)c1nnn(-c2nonc2N)c1C
|
C02024944_decoy
|
CXCR4
|
Decoy
| 0
| -5.85938
| -6.58
| -0.79
| -5.617871
| 85,587
|
CC[C@H]([NH3+])[C@@H](c1ccncc1)[NH+](C)Cc1csc(Br)c1
|
C43354379_decoy
|
CXCR4
|
Decoy
| 0
| -9.14718
| -7.23
| -1.36
| -8.873777
| 82,746
|
Cc1ccc(-n2c(S[C@H](C)c3nc(N)nc(N(C)C)n3)nnc2-c2ccc(Cl)cc2)cc1
|
C45599488_decoy
|
MK14
|
Decoy
| 0
| -6.3372
| -6.6
| -1.94
| -4.632065
| 187,208
|
CC(C)C[C@@H]1[NH2+][C@@]2(C(=O)Nc3c(Cl)cccc32)[C@@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]12
|
C09216001_decoy
|
MK14
|
Decoy
| 0
| -6.76736
| -5.55
| -1.06
| -3.386187
| 190,157
|
CCOC(=O)C1=C(CN2CC[NH+](Cc3cc(C)on3)CC2)NC(=O)N[C@@H]1c1ccco1
|
C39519884_decoy
|
MK14
|
Decoy
| 0
| -6.37569
| -6.31
| -3.87
| -3.520523
| 162,904
|
COc1ccc([C@H]2Oc3ccccc3C3=C2[C@@H](c2ccc(C)cc2)N2NC(SC)=NC2=[NH+]3)c(OC)c1
|
C09345900_decoy
|
MK14
|
Decoy
| 0
| -5.57204
| -5.85
| -4.14
| -3.142229
| 172,490
|
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