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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
⌀ |
|---|---|---|---|---|---|---|---|---|---|
COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C/c1ccc(Br)cc1
|
C12562703_decoy
|
MK14
|
Decoy
| 0
| -8.45433
| -5.78
| -2.79
| -5.073415
| 176,079
|
CC(C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1cccc2cn[nH]c12
|
C32939447_decoy
|
MK14
|
Decoy
| 0
| -7.87064
| -6.08
| -1.82
| -5.482666
| 180,189
|
COc1cc([C@@H]2C(C(=O)c3cc4ccccc4o3)=C([O-])C(=O)N2CCCO)cc(Br)c1O
|
C40053124_decoy
|
MK14
|
Decoy
| 0
| -6.78655
| -5.18
| -3.58
| -3.410324
| 179,112
|
COCCCN(C(=O)CSc1nc2ccccc2o1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
|
C10963299_decoy
|
MK14
|
Decoy
| 0
| -7.30176
| -5.43
| -4.11
| -4.270882
| 166,426
|
CC[C@H](Oc1cccc(/C=C2\S/C(=N\c3ccc(C)cc3O)NC2=O)c1)C(=O)[O-]
|
C16937324_decoy
|
MK14
|
Decoy
| 0
| -7.36423
| -4.82
| -1.63
| -3.498583
| 186,270
|
N#Cc1ccsc1NC(=O)C[NH+]1CCC[C@H]1C(=O)Nc1cc(Cl)ccc1Cl
|
C26602991_decoy
|
MK14
|
Decoy
| 0
| -7.58213
| -5.08
| -1.11
| -4.349404
| 190,283
|
CC1CCC(NC(=O)[C@H](C)[NH+]2CCN(CC[NH+]3CCCC3)CC2)CC1
|
C46062990_decoy
|
CXCR4
|
Decoy
| 0
| -8.15507
| -6.77
| -4.74
| -3.412875
| 85,857
|
C[C@H](Sc1nnc([C@@H](C)[NH+]2CCCCC2)n1-c1ccc(F)cc1)C(=O)NCCC1=CCCCC1
|
C09953082_decoy
|
MK14
|
Decoy
| 0
| -7.51227
| -5.34
| -3.92
| -3.791966
| 162,773
|
N/C(=N/O)C1(NC(=O)c2ccc3c(c2)CCO3)CCCC1
|
C50892606_decoy
|
WEE1
|
Decoy
| 0
| -7.24549
| -8.68
| -0.26
| -8.783126
| 115,584
|
CC1=C(C(=O)OC2CCCCC2)[C@H](c2ccc(Cl)cc2)C2=C(C[C@H](c3ccc(Cl)cc3)CC2=O)N1
|
C02926098_decoy
|
MK14
|
Decoy
| 0
| -6.96558
| -6.41
| -1.26
| -3.797693
| 175,641
|
O=C(NCc1ccc(-n2ccnc2)cc1)[C@@H]1CCC[NH+](Cc2nc(-c3ccc(Cl)cc3Cl)no2)C1
|
C31055670_decoy
|
MK14
|
Decoy
| 0
| -8.92125
| -5.76
| -1.54
| -4.72804
| 179,834
|
O=C1N=C(NCCCO)[NH+]=C2c3ccccc3CC3(CCCC3)[C@H]12
|
C63182556_decoy
|
MK14
|
Decoy
| 0
| -5.93955
| -4.87
| -0.78
| -2.904141
| 175,161
|
C[C@@H](C[NH2+][C@@H]1C(=O)Nc2cccc(Br)c21)C[NH+]1CCCC1
|
C62077776_decoy
|
MK14
|
Decoy
| 0
| -6.57143
| -5.24
| -0.8
| -3.00239
| 162,051
|
Cc1ccc2cc([C@H](c3nnnn3C[C@H]3CCCO3)N3CCN(Cc4ccccc4)CC3)c(=O)[nH]c2c1
|
C19940608_decoy
|
MK14
|
Decoy
| 0
| -8.19713
| -5.94
| -0.73
| -3.999979
| 164,341
|
COc1ccc2cc([C@]3(C)NC(=O)N(C[NH+]4CCC[C@@H]4c4cccs4)C3=O)ccc2c1
|
C08861544_decoy
|
MK14
|
Decoy
| 0
| -8.7394
| -5.43
| -3.6
| -5.113988
| 179,673
|
CCOc1cc([C@H]2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2c2nnc(C)s2)ccc1O
|
C35485751_decoy
|
MK14
|
Decoy
| 0
| -7.21204
| -5.58
| -2.61
| -3.579731
| 189,194
|
Cc1ccc(N/C(=N\C(=O)c2ccc3c(c2)OCO3)NCCC2=c3ccccc3=[NH+]C2)cc1
|
C65329918_decoy
|
MK14
|
Decoy
| 0
| -8.77871
| -6.67
| -4.27
| -4.737996
| 190,269
|
CCCNC(=O)NC(=O)CSc1ccc(Cl)cc1
|
C05105846_decoy
|
CXCR4
|
Decoy
| 0
| -7.62109
| -7.14
| -1.18
| -10.425567
| 83,439
|
C/C(=N\[NH+]=C(/N)S[C@H]1CC(=O)N(c2ccccc2)C1=O)c1cccs1
|
C13154799_decoy
|
WEE1
|
Decoy
| 0
| -8.10424
| -7.14
| -0.87
| -6.998899
| 112,234
|
COC(=O)C1=C(CSc2nnc(C3CC3)n2CCC(N)=O)N(C2CC2)C(=O)N[C@@H]1c1ccccc1
|
C22977467_decoy
|
MK14
|
Decoy
| 0
| -5.8853
| -5.35
| -4.18
| -4.505184
| 164,395
|
C[C@@H]1C[C@@H](C2=NN=C(NC(C)(C)C)SC2)[C@H](C)N1c1ncn[nH]1
|
C39443872_decoy
|
MK14
|
Decoy
| 0
| -7.21956
| -4.25
| -0.4
| -3.281468
| 182,295
|
C[C@@H]1CC[C@H]2[C@](C)(CO)[C@@H](O)CC[C@]2(C)[C@@]12CC[C@](C)(CO)O2
|
C04081366_decoy
|
WEE1
|
Decoy
| 0
| -8.27252
| -5.25
| -3.06
| -3.931451
| 112,757
|
COc1ccccc1[C@H]1[C@@H]2CCCC[C@@]2(O)CC[NH+]1CC(=O)Nc1ccc([N+](=O)[O-])cc1
|
C13786648_decoy
|
MK14
|
Decoy
| 0
| -6.70928
| -6.09
| -3.85
| -3.831028
| 165,334
|
[NH3+][C@@H](c1ccc2c(c1)NC(=O)CO2)c1ccc(Br)s1
|
C35382354_decoy
|
CXCR4
|
Decoy
| 0
| -8.51353
| -7.08
| -1.89
| -6.100724
| 84,592
|
C[C@@H](O)[C@@]1(O)CC[C@H]2[C@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@@]21C
|
C05276133_decoy
|
MK14
|
Decoy
| 0
| -7.58985
| -5.15
| -1.98
| -2.785706
| 172,325
|
C[C@H]1CCCCN1C(=O)[C@H]1CCCN1C(=O)C12CC3CC(CC(C3)C1)C2
|
C60388320_decoy
|
MK14
|
Decoy
| 0
| -5.74507
| -4.92
| -3.24
| -3.430984
| 174,210
|
Cc1ccc([C@@H](/[NH+]=C/c2ccccc2O)[C@@H](/N=C/c2ccccc2O)c2ccc(C)cc2)cc1
|
C44670698_decoy
|
MK14
|
Decoy
| 0
| -6.56772
| -5.32
| -5.17
| -3.725455
| 170,957
|
COc1cc([C@H]2C(C#N)=C(N)Oc3cc(C)n(Cc4ccc5c(c4)OCO5)c(=O)c32)cc(OC)c1OC
|
C02245934_decoy
|
WEE1
|
Decoy
| 0
| -9.16437
| -9.29
| -0.82
| -8.983787
| 114,214
|
CC[C@@H]([NH3+])[C@H](c1ccc(Cl)s1)N1CCC([NH+](C)C)CC1
|
C43252856_decoy
|
MK14
|
Decoy
| 0
| -7.52294
| -5.4
| -0.85
| -2.976947
| 160,286
|
CCOC(=O)[C@@H]1[NH+]=c2ccc(OC)cc2=C1NC(=O)C12C[C@@H]3C[C@@H](CC(Br)(C3)C1)C2
|
C39030333_decoy
|
MK14
|
Decoy
| 0
| -7.37086
| -6.8
| -1.72
| -4.340879
| 172,698
|
NC(=O)[C@H]1C[C@H]2CCCC[C@@H]2N1Cc1cc(F)ccc1[N+](=O)[O-]
|
C58420763_decoy
|
MK14
|
Decoy
| 0
| -5.67256
| -5.98
| -2.36
| -3.530854
| 187,068
|
O=C(COc1ccccc1[N+](=O)[O-])N/N=C/c1cc(Br)cc(Br)c1O
|
C03027411_decoy
|
WEE1
|
Decoy
| 0
| -8.06371
| -8.4
| -1.39
| -7.761941
| 114,098
|
COc1ccccc1CC[NH2+][C@H]1CCc2c(sc3ncn(C4Cc5ccccc5C4)c(=O)c23)C1
|
C19608531_decoy
|
MK14
|
Decoy
| 0
| -7.22533
| -8.47
| -0.93
| -4.530429
| 172,689
|
CCN(CC)c1ccc([C@@H]2C3=C(C[C@H](c4ccco4)CC3=O)Nc3ccccc3N2C(=O)C(F)(F)F)cc1
|
C01254332_decoy
|
MK14
|
Decoy
| 0
| -5.9866
| -5.77
| -1.61
| -3.260955
| 179,541
|
Cc1ccc2nc(O)c(/C=N/NC(=O)c3ccccc3O)cc2c1
|
C09291346_decoy
|
MK14
|
Decoy
| 0
| -8.77776
| -5.84
| -1.94
| -4.163946
| 165,130
|
CC1=C(C(=O)N2CCC(CC(=O)NCCC3=c4ccccc4=[NH+]C3)CC2)CN(c2ccccc2)N1
|
C64518594_decoy
|
WEE1
|
Decoy
| 0
| -9.2255
| -7.45
| -4.27
| -6.862664
| 114,950
|
COc1ccc(Cl)cc1-c1nnc(S[C@H]2CCc3ccccc3N=C2O)n1C
|
C39979925_decoy
|
MK14
|
Decoy
| 0
| -8.77524
| -6.2
| -1.3
| -4.734953
| 189,912
|
C[C@@H]1CCCN(c2ccc([C@@H](C)NC(=O)[C@@H]3CCC[NH+](Cc4cccc5ccccc45)C3)cc2)C1
|
C44855012_decoy
|
WEE1
|
Decoy
| 0
| -9.00071
| -10.07
| -3.47
| -9.965118
| 116,885
|
Cc1ccc(CN(C(=S)NC2CCCCCC2)C2CC(C)(C)[NH2+]C(C)(C)C2)o1
|
C20407394_decoy
|
MK14
|
Decoy
| 0
| -5.60161
| -4.46
| -4.29
| -3.067598
| 167,094
|
O=C(/C=C/c1ccc2c(c1)OCO2)Nc1nc2c(s1)CCCC2
|
C00473447_decoy
|
MK14
|
Decoy
| 0
| -8.09956
| -4.78
| -1.95
| -3.410597
| 177,473
|
Cc1nn(Cc2ccccc2Cl)c(Cl)c1C(=O)OCC(=O)NC(=O)[C@@H]1COc2ccccc2O1
|
C02651755_decoy
|
MK14
|
Decoy
| 0
| -7.08303
| -8.25
| -1.68
| -4.886494
| 170,133
|
CCCC(=O)N[C@@H](NC(=S)Nc1sc2c(c1C#N)CCCC2)C(Cl)(Cl)Cl
|
C15636939_decoy
|
WEE1
|
Decoy
| 0
| -11.5507
| -7.52
| -1.17
| -9.285716
| 113,223
|
Cc1c(C(=O)NN(c2ccccc2)c2ccccc2)oc2c1/C(=N/Nc1ccc([N+](=O)[O-])cc1)CCC2
|
C40814747_decoy
|
MK14
|
Decoy
| 0
| -7.28063
| -6.08
| -2.75
| -3.709065
| 181,060
|
Cc1c(Cl)cccc1Nc1nnc(SCC(=O)c2ccc3c(c2)NC(=O)CO3)s1
|
C21737480_decoy
|
MK14
|
Decoy
| 0
| -7.542
| -5.67
| -1.58
| -3.993976
| 191,635
|
Cc1noc(C)c1COc1ccc(CC(=O)/N=c2/[nH]c(C[NH+]3C[C@H](C)C[C@H](C)C3)cs2)cc1
|
C22293526_decoy
|
MK14
|
Decoy
| 0
| -7.59844
| -5.74
| -2.25
| -3.744419
| 180,762
|
COc1ccc2nc(NC(=O)CSc3nnc(CC(=O)Nc4ccc(C)cc4C)n3C)sc2c1
|
C09328735_decoy
|
MK14
|
Decoy
| 0
| -8.08501
| -2.53
| -3.55
| -3.700487
| 182,876
|
COC(=O)c1[nH]c2ccc(Br)cc2c1NC(=O)C[NH+]1C[C@]2(C)C[C@H]1CC(C)(C)C2
|
C40200672_decoy
|
WEE1
|
Decoy
| 0
| -8.2229
| -8.79
| -1.88
| -9.516811
| 111,543
|
CC(C)C1=[NH+][C@@H](CCC(=O)N2CCC3=c4ccccc4=[NH+][C@H]3[C@@H]2C)ON1
|
C64117533_decoy
|
CXCR4
|
Decoy
| 0
| -8.27929
| -9.07
| -1.94
| -4.034065
| 85,176
|
CCOc1ccc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccc(CC)cc2)C3)cc1
|
C21259895_decoy
|
MK14
|
Decoy
| 0
| -5.89937
| -4.44
| -3.05
| -2.790181
| 166,099
|
Cc1ccc(N2C(=O)[C@@H]([C@H]3NCCc4c3[nH]c3ccccc43)C(O)=N[C@H]2O)cc1Cl
|
C39007513_decoy
|
MK14
|
Decoy
| 0
| -7.38369
| -5.23
| -1.54
| -2.946353
| 174,048
|
Nc1c(S(=O)(=O)c2ccc(Cl)cc2)c2nc3ccccc3nc2n1/N=C/c1cccs1
|
C02411007_decoy
|
WEE1
|
Decoy
| 0
| -9.06302
| -5.77
| -1.56
| -5.140256
| 113,259
|
Cc1ccccc1C1=NO[C@@H](CN(Cc2ccccc2)C(=O)NC(C)(C)C)C1
|
C06765184_decoy
|
MK14
|
Decoy
| 0
| -7.85642
| -4.86
| -3.25
| -3.788011
| 190,832
|
CCOc1ccc(CCNC(=O)[C@@H]2CN(C(=O)C3(C)CCCCC3)CC23CC[NH2+]CC3)cc1
|
C39653830_decoy
|
MK14
|
Decoy
| 0
| -7.12707
| -5.06
| -4.47
| -2.916053
| 176,892
|
C[C@H]1CCC[C@H](C)N1S(=O)(=O)c1cc(N)c(F)cc1Cl
|
C40314043_decoy
|
MK14
|
Decoy
| 0
| -7.73047
| -4.08
| -1.66
| -2.923923
| 159,048
|
CC(C)c1nc(N2CCN(C(=O)[C@H](C)Cl)CC2)c2c3c(sc2n1)CCCC3
|
C35849496_decoy
|
MK14
|
Decoy
| 0
| -6.76556
| -5.43
| -1.43
| -3.151416
| 192,157
|
CCOc1cccc2c(C)nc(Nc3nc(C)c(Cc4ccc(Br)cc4)c(=O)[nH]3)nc12
|
C20797917_decoy
|
MK14
|
Decoy
| 0
| -7.33045
| -5.62
| -2.17
| -3.622701
| 162,532
|
C(=C1\CCC2=C1[N+](c1ccccc1)=C1/C(=C/c3ccccc3)CC[C@@H]1[C@@H]2c1ccccc1)\c1ccccc1
|
C38638670_decoy
|
MK14
|
Decoy
| 0
| -6.82711
| -5.28
| -3.32
| -3.139713
| 172,492
|
O=C(Nc1nnc(C(F)F)s1)c1cc(-c2ccc(Cl)s2)on1
|
C67551874_decoy
|
MK14
|
Decoy
| 0
| -7.89335
| -5.08
| -0.53
| -3.623124
| 188,421
|
CC(C)[C@H](Sc1nnc(-c2ccc(C(C)(C)C)cc2)n1-c1ccccc1)C(=O)NC(N)=O
|
C08658395_decoy
|
MK14
|
Decoy
| 0
| -7.17478
| -6.37
| -1.69
| -4.922802
| 193,123
|
CC[C@@H](C)Cc1c(C)sc2nc(SCc3ccc(C(N)=O)cc3)[nH]c(=O)c12
|
C14198493_decoy
|
MK14
|
Decoy
| 0
| -9.26683
| -6.73
| -4.26
| -7.550363
| 187,337
|
CC1=Nc2ccccc2NC2=C1C(=O)NC[C@H](c1ccc(Cl)cc1)C2
|
C22607156_decoy
|
MK14
|
Decoy
| 0
| -8.71645
| -4.63
| -0.67
| -2.977934
| 187,517
|
COc1ccc([C@H]2CC(=O)c3c(-c4ccccc4)c[nH]c3C2)cc1OC
|
C18197856_decoy
|
MK14
|
Decoy
| 0
| -8.46446
| -4.62
| -2.02
| -3.498523
| 185,606
|
CCCN(CC(=O)N1CCc2sccc2[C@@H]1c1ccccc1C)C(=O)CC
|
C04977578_decoy
|
MK14
|
Decoy
| 0
| -6.9256
| -4.11
| -3.57
| -3.324247
| 174,626
|
COC(=O)C1=C(C)Nc2nc(SCc3ccccc3)[nH]c(=O)c2[C@@H]1c1ccc(Br)cc1
|
C32655248_decoy
|
MK14
|
Decoy
| 0
| -7.76004
| -6.24
| -2.88
| -4.596975
| 170,189
|
C/C1=C/C[C@@H](/C(C)=C/c2csc(C)n2)OC(=O)C[C@@H](O)C(C)(C)C(=O)[C@@H](C)[C@@H](O)[C@H](C)CCC1
|
C38664691_decoy
|
WEE1
|
Decoy
| 0
| -9.50321
| -5.37
| -4.31
| -4.006558
| 115,238
|
Cc1nc(N)nc(N)c1-c1ccc(/C=C\C=C\c2ccccc2)cc1
|
C16978524_decoy
|
MK14
|
Decoy
| 0
| -6.52154
| -5.91
| -1.46
| -3.246615
| 160,835
|
Nc1c(Nc2ccccc2Br)ncnc1N1CCN(c2ccccc2)CC1
|
C40727027_decoy
|
MK14
|
Decoy
| 0
| -8.26776
| -4.79
| -1.09
| -3.692446
| 189,447
|
CC(C)CC1=C[C@@H]([C@H]2NN[C@H]3SC(COc4cccc5ccccc45)=NN23)N=N1
|
C39952994_decoy
|
MK14
|
Decoy
| 0
| -6.77875
| -6.82
| -2.56
| -3.872697
| 191,668
|
COc1cc(/C=C2/S/C(=N/c3ccc(F)cc3)NC2=O)cc(OC)c1OC
|
C02249244_decoy
|
MK14
|
Decoy
| 0
| -7.50487
| -4.68
| -1.29
| -4.006235
| 190,810
|
CC1(C)[C@@]2(C)CC[C@]1(C(=O)NNC(=O)c1ccc(Cl)cc1Cl)c1nc(C#N)c(C#N)nc12
|
C39846415_decoy
|
MK14
|
Decoy
| 0
| -7.52472
| -2.89
| -0.81
| -2.886234
| 163,003
|
COc1cccc(NC(=S)N(CCC2=c3cc(Cl)ccc3=[NH+][C@@H]2C)Cc2ccco2)c1
|
C63658925_decoy
|
MK14
|
Decoy
| 0
| -7.62535
| -5.02
| -2.84
| -3.843144
| 174,367
|
C[C@H]1CCc2sc(C(=O)NNC(=O)c3ccc(S(=O)(=O)N(C)C)o3)cc2C1
|
C46642949_decoy
|
WEE1
|
Decoy
| 0
| -9.10238
| -9.21
| -1.22
| -8.092952
| 112,333
|
C[C@@H]([NH3+])[C@@H](c1ccc(Br)cc1)N1CC[C@H]([NH+]2CCCC2)C1
|
C62977526_decoy
|
CXCR4
|
Decoy
| 0
| -8.85325
| -6.7
| -1.84
| -7.802514
| 85,082
|
C[C@]12CCC(=O)N1c1ccccc1C(=O)N2CCC(=O)NCCc1cccc2ccccc12
|
C46697484_decoy
|
MK14
|
Decoy
| 0
| -6.47888
| -5.66
| -2.39
| -4.546649
| 174,959
|
COc1cc(C[NH2+]CC(C)C)cc(Cl)c1OCc1ccc(Cl)cc1Cl
|
C06883541_decoy
|
MK14
|
Decoy
| 0
| -9.44449
| -6.43
| -3.59
| -4.095172
| 167,232
|
C[C@@H](OC(=O)c1ccc(N2C(=O)[C@H]3[C@H]4C[C@@H]([C@@H]3C2=O)[C@@H](c2ccccc2)C4)cc1)C(=O)c1ccccc1
|
C35900194_decoy
|
MK14
|
Decoy
| 0
| -7.66685
| -4.87
| -3.78
| -3.580848
| 170,350
|
C[C@H](OC(=O)C1=NN([C@@H]2CCS(=O)(=O)C2)C(=O)CC1)C(=O)NC(c1ccccc1)c1ccccc1
|
C12763287_decoy
|
MK14
|
Decoy
| 0
| -8.45129
| -0.09
| -3.4
| -2.51442
| 164,335
|
CC1(C)[C@@H](N(O)C(=O)Nc2ccc(Cl)cc2)N(c2ccc(Cl)cc2)C(=O)N1CCC1=CCCCC1
|
C01055072_decoy
|
MK14
|
Decoy
| 0
| -8.25441
| -4.86
| -1.58
| -3.725401
| 180,480
|
CC[C@@H](C)CNC(=O)[C@@H]1CN(C(=O)c2ccc(C(F)(F)F)cc2)CC12CC[NH2+]CC2
|
C39605758_decoy
|
MK14
|
Decoy
| 0
| -6.42212
| -4.47
| -3.92
| -3.402726
| 173,333
|
CCOC(=O)C1=C(CN2CCN(C(=O)c3ccc(Cl)cc3)CC2)N(CC)C(=O)N[C@@H]1c1ccsc1
|
C36016759_decoy
|
MK14
|
Decoy
| 0
| -6.43868
| -5.89
| -1.47
| -3.617958
| 182,053
|
Oc1cccc(NCc2cc(Br)c3c(c2)OCO3)c1
|
C37324663_decoy
|
MK14
|
Decoy
| 0
| -8.26821
| -5.56
| -0.17
| -4.402576
| 184,136
|
CC(C)OC(=O)CNC(=O)[C@H]1CN(C(=O)c2ccccc2C(F)(F)F)CC12CC[NH2+]CC2
|
C39678649_decoy
|
MK14
|
Decoy
| 0
| -6.26772
| -4.81
| -4.65
| -3.803296
| 161,851
|
O=C1N=C(NC2CCCCC2)S/C1=C\c1c(Cl)nc2sccn12
|
C08322955_decoy
|
MK14
|
Decoy
| 0
| -7.17596
| -5.71
| -0.56
| -3.318881
| 188,685
|
Cc1cc(N2C(=O)[C@H](C)CS2(=O)=O)ccc1S(=O)(=O)NC[C@@H](c1ccco1)N1CCOCC1
|
C19818998_decoy
|
MK14
|
Decoy
| 0
| -9.44459
| -5.33
| -3.4
| -4.458889
| 193,097
|
COc1ccc([C@@H]2C3=C([NH+]=C4N=C(SC)NN42)c2ccccc2O[C@@H]3c2ccccc2)cc1OC
|
C09345426_decoy
|
MK14
|
Decoy
| 0
| -7.76204
| -4.73
| -2.95
| -3.483419
| 170,542
|
Cc1cc2c(cc1C)=[NH+][C@@H](CSc1ccc(NC(=O)c3cccs3)cc1)C(=O)[NH+]=2
|
C63751575_decoy
|
CXCR4
|
Decoy
| 0
| -9.92819
| -7.35
| -1.05
| -7.455014
| 83,530
|
O=C(CCNS(=O)(=O)c1ccc(Br)cc1)NC[C@H](c1ccccc1)[NH+]1CCCC1
|
C16259339_decoy
|
MK14
|
Decoy
| 0
| -9.15247
| -6.71
| -2.86
| -5.132881
| 165,573
|
[NH3+]Cc1ccc([N+](=O)[O-])c(OCc2ccc(Br)s2)c1
|
C50516403_decoy
|
MK14
|
Decoy
| 0
| -7.35957
| 12.54
| -4.21
| 1.367082
| 175,203
|
Cn1ncc(N2CCC([C@@H](O)c3ccc(Cl)cc3)CC2)c(Cl)c1=O
|
C67373913_decoy
|
MK14
|
Decoy
| 0
| -7.97616
| -5.18
| -0.95
| -3.763208
| 174,171
|
C[C@@H]1[C@@H]2CC[C@@H](C2)[C@@]1(C)O
|
C15119516_decoy
|
MK14
|
Decoy
| 0
| -5.7026
| -3.31
| -1.09
| -1.601775
| 170,230
|
C[C@H](C(=O)/[NH+]=C1\C=CC2=NC([O-])=NC2=C1)[NH+]1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1
|
C39443467_decoy
|
MK14
|
Decoy
| 0
| -7.01012
| -6.27
| -2.62
| -3.905835
| 191,850
|
CCNC(=O)CN1CCN(C(=O)NC[C@H](C(C)C)[NH+]2CCC(C)CC2)CC1
|
C46254418_decoy
|
MK14
|
Decoy
| 0
| -8.37368
| -4.25
| -1.82
| -3.151484
| 188,995
|
O=C1NC(=O)c2c1c(-c1ccccc1)cc1c2c2cc(O)ccc2n1CCCN1CCOCC1
|
CHEMBL510668_active
|
WEE1
|
Active
| 1
| -10.8004
| -12.15
| 0.52
| -22.075086
| 110,896
|
C=CCOC(=O)C1=C(C)NC(SCC(=O)Nc2cc(Cl)ccc2C)=C(C#N)[C@@H]1c1ccc(C)cc1
|
C20131357_decoy
|
MK14
|
Decoy
| 0
| -6.7006
| -4.4
| -3.92
| -4.058631
| 180,630
|
Cc1cc(C)cc(NCc2ccc3[nH+]c(NC4CC[NH+](CCO)CC4)n(Cc4[nH+]c(C)ccc4[O-])c3c2)c1
|
C29134258_decoy
|
MK14
|
Decoy
| 0
| -7.71587
| -6.65
| -2.79
| -4.35115
| 163,544
|
CCCOc1ccc(C[NH2+]CCc2c[nH]c3ccccc23)cc1Br
|
C20926023_decoy
|
MK14
|
Decoy
| 0
| -8.39946
| -5.01
| -1.88
| -4.711532
| 166,039
|
COCCNC(=S)N1CCc2cc(OC)c(OC)cc2[C@@H]1[C@H]1C=c2c(C)ccc(C)c2=[NH+]C1=O
|
C40010985_decoy
|
MK14
|
Decoy
| 0
| -5.74596
| -6.92
| -3.36
| -3.860334
| 188,612
|
CCc1ccc(NC(=O)CSc2nc([O-])c3c(n2)CC[NH+](Cc2ccc4c(c2)OCO4)C3)cc1
|
C21810263_decoy
|
MK14
|
Decoy
| 0
| -6.80837
| -6.12
| -1.26
| -3.908306
| 188,091
|
CC(C)(C)c1ccc2cc(C(=O)NNC(=O)c3cc(Br)c[nH]3)[nH]c2c1
|
C29063180_decoy
|
WEE1
|
Decoy
| 0
| -7.16915
| -9.42
| -1.1
| -7.531832
| 113,396
|
O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccc(Br)cc1F)c1cccs1
|
C03392455_decoy
|
MK14
|
Decoy
| 0
| -6.2631
| -5.19
| -1.89
| -3.371999
| 178,579
|
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