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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
⌀ |
|---|---|---|---|---|---|---|---|---|---|
CCCCCOc1c(Br)cc(CBr)cc1OC
|
C36815533_decoy
|
MK14
|
Decoy
| 0
| -8.10819
| -5.56
| -1.98
| -10.824262
| 174,699
|
CCOC(=O)C1=C(COC(=O)CN2C(=O)N[C@]3(CCCC[C@@H]3C)C2=O)NC(=O)N[C@@H]1c1ccccc1
|
C39578728_decoy
|
MK14
|
Decoy
| 0
| -6.01265
| -6.31
| -3.93
| -4.08885
| 166,408
|
CCOc1ccccc1/C=N/Nc1nc(Nc2ccccc2)[n-]/c(=N/c2ccccc2)n1
|
C08872368_decoy
|
MK14
|
Decoy
| 0
| -8.88426
| -7.05
| -1.68
| -5.289846
| 186,267
|
CCCCCCC(=O)N1C[C@@H](C(=O)NC[C@H](C)Oc2ccc(C)cc2)C2(CC[NH2+]CC2)C1
|
C39666155_decoy
|
WEE1
|
Decoy
| 0
| -7.58907
| -6.61
| -4.5
| -4.079457
| 115,735
|
Cc1cccc(S(=O)(=O)N[C@@H](CC2=c3ccccc3=[NH+]C2)C(=O)N2CC=C(c3ccccc3)CC2)c1
|
C63817338_decoy
|
MK14
|
Decoy
| 0
| -7.31812
| -7.68
| -2.91
| -4.26772
| 176,221
|
CCNC(=O)CNC(=O)CCC1=c2cc(F)ccc2=[NH+][C@@H]1c1ccc(F)cc1
|
C64704955_decoy
|
MK14
|
Decoy
| 0
| -7.59502
| -7.2
| -0.95
| -13.930186
| 169,413
|
[O-]c1csc(C2CCC2)[nH+]1
|
C44118916_decoy
|
MK14
|
Decoy
| 0
| -5.78811
| -4.7
| -0.11
| -2.485261
| 170,260
|
Nn1c(N/N=C/c2ccccc2Cl)nnc1SCC(=O)Nc1cc(Cl)cc(Cl)c1
|
C20528250_decoy
|
MK14
|
Decoy
| 0
| -9.13604
| -5.9
| -4.2
| -5.411106
| 167,436
|
Cc1ccc(Cl)c(C(=O)N2C[C@H](C(=O)N[C@H](C)Cc3ccccc3F)C3(CC[NH2+]CC3)C2)c1F
|
C39687008_decoy
|
MK14
|
Decoy
| 0
| -7.11963
| -5.8
| -3.23
| -3.699362
| 179,008
|
CC(=O)c1c(C)[nH]c(C(=O)CSc2nc(N)c3c4c(sc3n2)CCCC4)c1C
|
C06108691_decoy
|
MK14
|
Decoy
| 0
| -10.2499
| -4.94
| -1.91
| -5.03634
| 165,429
|
CC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)/C(=N/NC(N)=O)CC[C@@H]32)C1
|
C12655851_decoy
|
MK14
|
Decoy
| 0
| -7.10141
| -5.02
| -2.21
| -3.048456
| 176,986
|
Cc1nc2oc3ccccc3c(=O)c2c(=O)n1CCc1ccccc1
|
C02438180_decoy
|
MK14
|
Decoy
| 0
| -7.5676
| -5.79
| -2.16
| -3.972927
| 174,829
|
CC(C)[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)OCc1ccccc1)n1nnc2ccccc21
|
C32599819_decoy
|
MK14
|
Decoy
| 0
| -8.3122
| -6.29
| -3.09
| -4.410661
| 181,093
|
C[C@H](NC(=O)[C@H](CC1=c2ccccc2=[NH+]C1)NC(=O)[C@H]1N2C(=O)C[C@H]2S(=O)(=O)C1(C)C)c1ccccc1
|
C63384379_decoy
|
MK14
|
Decoy
| 0
| -7.65896
| -5.93
| -4.05
| -4.099956
| 162,869
|
Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N1CCN(S(=O)(=O)c2cccc3nsnc23)CC1
|
C19097053_decoy
|
MK14
|
Decoy
| 0
| -7.74542
| -6.39
| -1.68
| -4.537292
| 192,988
|
NC(=O)CC1CCN(C(=O)[C@H]2CCCC[C@@H]2C(=O)[O-])CC1
|
C37835134_decoy
|
WEE1
|
Decoy
| 0
| -6.53532
| -4.24
| -5.38
| -3.39097
| 112,520
|
NC(=S)N/N=C/c1c(OC(=O)c2ccc(Cl)cc2Cl)ccc2ccccc12
|
C02542703_decoy
|
MK14
|
Decoy
| 0
| -10.5997
| -4.66
| -1.52
| -4.444902
| 176,298
|
CC(C)c1ccc(/C=C/C(=O)NNC(=O)[C@@H]2C[C@@H]2c2ccccc2)cc1
|
C03110131_decoy
|
MK14
|
Decoy
| 0
| -6.43431
| -5.15
| -1.25
| -3.339852
| 188,222
|
CCc1cccc2c1NC(=O)[C@@]21[NH2+][C@H](CCSC)[C@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]21
|
C08789979_decoy
|
MK14
|
Decoy
| 0
| -8.10234
| -4.38
| -1.53
| -3.723454
| 179,974
|
C/C(=N\NC(=O)c1cc(C(C)C)cc(C(C)C)c1O)c1ccc(C)s1
|
C04651698_decoy
|
MK14
|
Decoy
| 0
| -8.32805
| -4.85
| -1.6
| -3.977179
| 180,974
|
C[NH+](C)[C@H](CNC(=O)Nc1ccc(F)cc1Br)c1ccco1
|
C48451590_decoy
|
MK14
|
Decoy
| 0
| -7.41395
| -6.96
| -0.69
| -6.415893
| 176,806
|
CCCCN1C(=O)C(=O)C2=C(c3ccc(OC)c(OC)c3)O[C@]3(O)c4ccccc4C(O)(O)[C@]213
|
C03624828_decoy
|
MK14
|
Decoy
| 0
| -6.55716
| -5.55
| -3.63
| -3.359793
| 179,174
|
Cc1ccc(S(=O)(=O)N(c2ccc(C)c(F)c2)C2CC[NH+](Cc3ccccc3O)CC2)cc1
|
C34684007_decoy
|
WEE1
|
Decoy
| 0
| -8.76509
| -5.58
| -2.19
| -5.504133
| 112,022
|
CC(C)=C[C@H]1[C@@H](C(=O)Nc2cc3c(cc2Br)OCCO3)C1(C)C
|
C23039952_decoy
|
MK14
|
Decoy
| 0
| -6.88928
| -4.7
| -2.23
| -3.104304
| 176,348
|
C[C@@H](NC(=O)CSc1nc2cc(Cl)ccc2c(=O)n1CCC(=O)[O-])c1cccs1
|
C13177229_decoy
|
MK14
|
Decoy
| 0
| -7.54869
| -6.17
| -2.34
| -4.168185
| 179,030
|
COc1ccc(Br)cc1/C=C1/Oc2c(ccc(O)c2C[NH+]2C[C@H](C)C[C@@H](C)C2)C1=O
|
C41583761_decoy
|
MK14
|
Decoy
| 0
| -9.82899
| -5.28
| -1.51
| -4.979433
| 172,712
|
Cc1cc([C@H](C#N)c2ccc(Cl)cc2)c(Cl)cc1NC(=O)[C@H](C)Cl
|
C20203726_decoy
|
MK14
|
Decoy
| 0
| -8.36939
| -5.04
| -3.61
| -3.789914
| 185,268
|
COc1cc(/C=C/C(=O)Nc2ccc(F)c(F)c2)cc(OC)c1OC
|
C06377739_decoy
|
CXCR4
|
Decoy
| 0
| -8.69918
| -8.86
| -1.85
| -7.411611
| 84,393
|
CCOC(=O)C1=C(c2ccccc2)N=C2SC=C(/C=C(\[O-])NC(C)C)N2[C@H]1c1ccc(C)cc1
|
C36063053_decoy
|
WEE1
|
Decoy
| 0
| -6.31483
| -4.62
| -3.42
| -4.115745
| 116,490
|
O=C1C[C@H](c2noc(-c3ccc4cc[nH]c4c3)n2)CN1Cc1ccc(C(F)(F)F)cc1
|
C44429349_decoy
|
MK14
|
Decoy
| 0
| -7.00539
| -8.74
| -1.77
| -5.51094
| 174,766
|
COc1cc(/C=C2\Oc3ccc(Cl)cc3C2=O)ccc1OC(=O)c1oc2cc(C)cc(C)c2c1C
|
C40128516_decoy
|
MK14
|
Decoy
| 0
| -8.68967
| -6.31
| -2.05
| -5.005075
| 170,364
|
COc1ccc([C@H]2Nc3ccc(OCCOc4ccccc4)cc3[C@H]3C=CC[C@H]32)cc1
|
C13635909_decoy
|
MK14
|
Decoy
| 0
| -8.85085
| -5.1
| -2.1
| -3.956181
| 189,633
|
CC[C@H](C)NC(=O)c1ccc(NC(=O)N2CC[C@@H]([NH+]3CCCC3)C2)cc1
|
C66160781_decoy
|
WEE1
|
Decoy
| 0
| -8.17998
| -9.23
| -1.14
| -7.754397
| 112,243
|
Cc1ccc(C)c2[nH]c(=O)c([C@@H](c3nnnn3C(C)(C)C)[NH+]3CCN(c4nc5ccccc5s4)CC3)cc12
|
C06322040_decoy
|
MK14
|
Decoy
| 0
| -8.07445
| -5.79
| -5.86
| -4.705648
| 176,192
|
COc1ccccc1C[NH2+]Cc1c(C(=O)[O-])n(Cc2ccc(F)cc2Cl)c2cc(C)ccc12
|
C09275056_decoy
|
MK14
|
Decoy
| 0
| -5.06933
| -5.48
| -3.71
| -3.356925
| 178,271
|
COc1ccc(C)cc1NC(=O)[C@H](Sc1nc(N)c2c(C)c(C)sc2n1)c1ccccc1
|
C46581097_decoy
|
MK14
|
Decoy
| 0
| -5.86869
| -5.86
| -3.32
| -3.808469
| 187,764
|
Cc1ccc([C@H](C)NC(=O)CSc2nnc(-c3ccc(OC(F)F)cc3)n2N)cc1C
|
C28714836_decoy
|
MK14
|
Decoy
| 0
| -7.74798
| -4.14
| -4.9
| -3.691067
| 190,452
|
Cc1ccc(S(=O)(=O)N[C@H](C(=O)NC[C@@H]2COc3ccccc3O2)C(C)C)cc1
|
C08938949_decoy
|
MK14
|
Decoy
| 0
| -7.93238
| -7.06
| -1.91
| -4.616628
| 161,629
|
O=C(c1cccnc1)[C@@H]1[C@@H](c2ccc(Cl)cc2)[C@@H]2CSCN2[C@]12C(=O)Nc1ccc(Cl)cc12
|
C16011431_decoy
|
MK14
|
Decoy
| 0
| -8.0996
| -5.02
| -2.35
| -3.497813
| 160,349
|
CCOC(=O)[C@@H]1[C@@H]2NC(=S)N(c3ccc(F)cc3)[C@@]1(C)Oc1c(OC)cccc12
|
C04598540_decoy
|
MK14
|
Decoy
| 0
| -5.96438
| -4.79
| -1.43
| -2.885729
| 172,022
|
COc1ccc(CC[C@@]2(C)NC(=O)N(CC(=O)N[C@@H](c3cccs3)C(C)C)C2=O)cc1
|
C24788179_decoy
|
MK14
|
Decoy
| 0
| -7.4566
| -4.95
| -3.03
| -4.911441
| 191,497
|
Cc1nn(Cc2ccccc2)c(C)c1[C@@H]1NC(N)=Nc2nc3ccccc3n21
|
C07126787_decoy
|
MK14
|
Decoy
| 0
| -6.43817
| -7.26
| -1.36
| -3.782603
| 166,488
|
CC(C)[NH+]1CCN(S(=O)(=O)c2c(Br)cc(N)cc2Br)CC1
|
C36170546_decoy
|
MK14
|
Decoy
| 0
| -8.7808
| -3.9
| -1.66
| -3.352897
| 173,328
|
C[C@@H]1CN(C(=O)c2nc3ccc(Cl)cn3c2C[NH2+]C(C2CC2)C2CC2)C[C@H](C)O1
|
C12302454_decoy
|
MK14
|
Decoy
| 0
| -6.0866
| -4.85
| -3.97
| -3.174887
| 160,980
|
Cc1c(C(=O)NNC(=O)N[C@H](C)c2cccc(Br)c2)oc2ccccc12
|
C32795224_decoy
|
WEE1
|
Decoy
| 0
| -8.26568
| -9.72
| -1.84
| -8.152777
| 115,279
|
COc1cccc(CN2C(=O)c3cc4sccc4n3C[C@@]2(C)C(=O)NC2CCCCCC2)c1OC
|
C21809784_decoy
|
MK14
|
Decoy
| 0
| -7.4426
| -4.61
| -2.2
| -3.570732
| 184,744
|
Nc1cc(N)cc(-c2nnnn2-c2ccc(Br)cc2)c1
|
C42027150_decoy
|
WEE1
|
Decoy
| 0
| -7.23782
| -8.23
| -1.45
| -6.681339
| 112,725
|
Cc1nc(C[NH2+][C@@H](C)CN2CC[NH+](C)CC2)nc2c1CCCC2
|
C65422681_decoy
|
CXCR4
|
Decoy
| 0
| -8.28339
| -8.7
| -1.54
| -9.017873
| 85,031
|
C[C@H](OC(=O)c1ccc(-c2ccccc2)cc1)C(=O)Nc1sc2c(c1C(N)=O)CCC2
|
C58152947_decoy
|
MK14
|
Decoy
| 0
| -8.26466
| -5.31
| -3.81
| -4.470073
| 178,565
|
C[C@H](c1cccc(O)c1)N(C)C(=O)N[C@H](C)c1cccc(S(N)(=O)=O)c1
|
C67610153_decoy
|
MK14
|
Decoy
| 0
| -6.55687
| -5.65
| -1.97
| -3.393694
| 182,471
|
Cc1ccc2c(c1)=[NH+]C(=O)[C@@H]([C@@H]([C@@H]1N=NNN1C(C)(C)C)[NH+](Cc1ccco1)Cc1cccs1)C=2
|
C39710684_decoy
|
MK14
|
Decoy
| 0
| -6.86923
| -4.4
| -3.51
| -3.339778
| 163,138
|
O=C(C[C@@H]1CCC(=O)N1)NCc1ccc2c(c1)=C1CCCCCC[C@@H]1[NH+]=2
|
C64110489_decoy
|
MK14
|
Decoy
| 0
| -7.40638
| -6.03
| -1.9
| -4.55312
| 175,216
|
Cc1ccc2[nH]c(=O)c([C@H](c3nnnn3C3CCCC3)[NH+](Cc3cccs3)C[C@@H]3CCCO3)cc2c1
|
C06409030_decoy
|
MK14
|
Decoy
| 0
| -8.12235
| -5.52
| -4.25
| -3.922822
| 181,385
|
CC[C@H](c1nnnn1C(C)(C)CC)[NH+](Cc1ccccc1OC)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3
|
C13064381_decoy
|
MK14
|
Decoy
| 0
| -6.83803
| -6.32
| -2.28
| -3.853572
| 164,890
|
CC1CCN(C(=O)CCC2=NC(=O)C3=C4CCCCC[C@H]4SC3=N2)CC1
|
C63598094_decoy
|
MK14
|
Decoy
| 0
| -7.63774
| -5.5
| -3.83
| -3.62483
| 192,114
|
COc1ccc([C@@H](C)[NH2+]Cc2ccc(Br)cc2)c(O)c1
|
C42352883_decoy
|
MK14
|
Decoy
| 0
| -8.15274
| -6.67
| -1.86
| -6.888374
| 165,855
|
CC(C)COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccc(O)cc2)cc1
|
C21244612_decoy
|
MK14
|
Decoy
| 0
| -6.06956
| -4.94
| -4.74
| -2.961175
| 176,295
|
Cc1ccc(NC(=O)N[C@H]2CCC[C@@H]2O)cc1
|
C06922965_decoy
|
WEE1
|
Decoy
| 0
| -7.24174
| -8.01
| -1.63
| -7.237988
| 112,606
|
COC(=O)c1[nH]c(C(C)(C)C)cc1NC(=O)Nc1cccc2ccccc12
|
CHEMBL278924_active
|
MK14
|
Active
| 1
| -8.07047
| -6.67
| -5.04
| -3.791777
| 157,496
|
Cc1ccc(COc2ccccc2-c2cc(C(=O)N/N=C/c3c[nH]c4ccccc34)[nH]n2)cc1
|
C09008747_decoy
|
MK14
|
Decoy
| 0
| -7.52973
| -6.25
| -2.35
| -5.20049
| 176,293
|
CC[C@@H](C)[C@H](NC(=O)c1cccc(N2NC(=O)[C@H]3CC=CC[C@H]3C2=O)c1)C(N)=O
|
C67129749_decoy
|
MK14
|
Decoy
| 0
| -8.52011
| -4.69
| -4.73
| -4.49578
| 163,616
|
CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@H]4CC/C(=N\NC(=O)CCC(=O)[O-])[C@@]4(C)CC[C@@H]32)C1
|
C36612784_decoy
|
MK14
|
Decoy
| 0
| -6.49716
| -1.72
| -1.43
| -2.21689
| 177,863
|
O=C(CCCc1c(-c2ccc3ccccc3n2)[nH]c2ccc(F)cc12)NNC(=O)c1ccc([N+](=O)[O-])cc1
|
C39867629_decoy
|
MK14
|
Decoy
| 0
| -4.52815
| -5.63
| -2.32
| -3.215825
| 162,254
|
CC(C)[NH+](CCNC(=O)[C@@H]1CN(C(=O)[C@@H]2CC=CCC2)CC12CC[NH2+]CC2)C(C)C
|
C39634861_decoy
|
CXCR4
|
Decoy
| 0
| -9.64966
| -8.08
| -2.68
| -4.497944
| 84,952
|
CCNC(=O)COc1ccc(C[NH2+]C[C@]2(O)CCCc3ccccc32)cc1OC
|
C66906223_decoy
|
MK14
|
Decoy
| 0
| -5.97612
| -6.69
| -3.77
| -4.926587
| 190,363
|
NC(=O)c1ccc(NC(=O)NCc2ccc(-c3nc4ccccc4s3)o2)cc1
|
C43713273_decoy
|
MK14
|
Decoy
| 0
| -6.72782
| -5.45
| -2.36
| -3.80546
| 179,754
|
Cc1ccc2c(c1)CCCN2C(=O)CCCC[C@H]1SC[C@H]2NC(=O)N[C@@H]21
|
C67143047_decoy
|
MK14
|
Decoy
| 0
| -6.87768
| -5.75
| -1.54
| -4.373131
| 193,419
|
C[C@H](Cc1ccccc1F)NC(=O)[C@H]1CN(C(=O)c2ccc(-c3ccccc3F)o2)CC12CC[NH2+]CC2
|
C39687153_decoy
|
MK14
|
Decoy
| 0
| -8.12459
| -5.55
| -2.11
| -4.106212
| 189,754
|
C=C(NNC(=O)c1cc(-c2ccc(C)cc2)nc2ccccc12)c1ccc(O)cc1
|
C03238643_decoy
|
MK14
|
Decoy
| 0
| -9.15571
| -6.49
| -2.55
| -5.482238
| 188,175
|
CCOC(=O)C1=C(CSc2nc(-c3ccc(Cl)cc3)n[nH]2)NC(=O)N[C@@H]1c1ccccc1
|
C28890173_decoy
|
MK14
|
Decoy
| 0
| -5.57735
| -6.01
| -1.36
| -3.879449
| 181,147
|
Cc1cc2n([nH+]1)C[C@@H](C[NH2+][C@@H]1CC(C)(C)Cc3oc(C)cc31)CN2
|
C58341319_decoy
|
MK14
|
Decoy
| 0
| -6.58807
| -5.25
| -2.48
| -2.983054
| 161,248
|
Cc1ccc(-c2csc3nc(C[NH+](Cc4ccco4)C[C@@H](O)Cc4ccccc4)[nH]c(=O)c23)cc1C
|
C36205255_decoy
|
MK14
|
Decoy
| 0
| -9.59283
| -7.5
| -2.52
| -8.225518
| 189,694
|
CN(Cc1ccccc1Br)c1ccc(C[NH3+])nn1
|
C51397634_decoy
|
MK14
|
Decoy
| 0
| -7.70746
| -4.33
| -1.52
| -3.498868
| 158,861
|
CC(C)c1nnc(SCCOc2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)n1N
|
C28302754_decoy
|
MK14
|
Decoy
| 0
| -7.99925
| -4.45
| -3.04
| -4.166298
| 176,251
|
O=C1CCC(c2c(-c3ccc(F)cc3F)nc3ccccn23)=NN1c1c(Cl)cccc1Cl
|
CHEMBL334215_active
|
MK14
|
Active
| 1
| -7.15056
| -5.03
| -1.33
| -3.083016
| 157,442
|
CCCC[C@H](C)C(=O)N1C[C@H](C(=O)NCCc2ccc(Br)cc2)C2(CC[NH2+]CC2)C1
|
C39652937_decoy
|
MK14
|
Decoy
| 0
| -7.33714
| -4.54
| -3.12
| -3.526365
| 189,502
|
C[C@@H]1[C@H](C)CCC[C@H]1NC(=O)[C@@H]1CN(C(=O)c2cccnc2Oc2ccc(Cl)cc2)CC12CC[NH2+]CC2
|
C39637411_decoy
|
MK14
|
Decoy
| 0
| -9.10983
| -5.3
| -2.14
| -4.276228
| 190,091
|
C=CCC(O)(CC=C)[C@H](C)NC(=O)CC[C@]1(Cc2ccc3ccccc3c2)CCC(=O)N1
|
C12205166_decoy
|
MK14
|
Decoy
| 0
| -9.61515
| -6.17
| -2.27
| -5.456538
| 178,675
|
Cn1cccc1/C=C1/S/C(=N\c2cccc(Br)c2)NC1=O
|
C02435630_decoy
|
MK14
|
Decoy
| 0
| -8.99139
| -7.8
| -0.72
| -10.007281
| 159,766
|
Cc1ccc2[nH]cc(CCNC(=O)[C@@H](C)Oc3ccc(Cl)cc3Cl)c2c1
|
C59292509_decoy
|
MK14
|
Decoy
| 0
| -8.25282
| -3.7
| -1.53
| -3.545781
| 169,915
|
Oc1ccccc1C[NH2+]CCCCCC[NH2+]Cc1ccccc1O
|
C02343991_decoy
|
CXCR4
|
Decoy
| 0
| -8.19238
| -7.2
| -3.17
| -9.118405
| 82,833
|
CN(C(=O)[C@H]1C[C@H]2CC[C@@H]1C2)c1ccncc1N
|
C42174294_decoy
|
WEE1
|
Decoy
| 0
| -5.87587
| -7.48
| -0.81
| -8.122999
| 116,981
|
CC(C)[C@@H](C(=O)NC1[NH+]=c2ccccc2=[NH+]1)N1Cc2ccccc2C1=O
|
C63821491_decoy
|
CXCR4
|
Decoy
| 0
| -7.27114
| -8.96
| -0.85
| -8.158736
| 85,873
|
Cc1cc(/C=C2\C(=O)N(c3ccc(Br)cc3)C(=O)N=C2[O-])c(C)n1-c1ccc(N(C)C)cc1
|
C33343660_decoy
|
WEE1
|
Decoy
| 0
| -7.41835
| -7.82
| -1.84
| -6.045586
| 111,897
|
Cc1ccc(NC(=O)[C@@H](C)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c(C)c1
|
C58270988_decoy
|
MK14
|
Decoy
| 0
| -7.45946
| -6.36
| -1.74
| -4.62615
| 178,801
|
O=C(NC1CCCCC1)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1
|
C17357306_decoy
|
WEE1
|
Decoy
| 0
| -8.75025
| -6.47
| -0.44
| -7.599777
| 113,616
|
CCC(CC)[C@@H](C(=O)NC1CCCCC1)N(C(=O)c1cccc(O)c1O)c1ccccc1Cl
|
C36545425_decoy
|
MK14
|
Decoy
| 0
| -5.59878
| -4.25
| -4.8
| -3.093038
| 183,350
|
C#C[C@@](C)(O)[C@@H]1C=C2C(C)(C)CCC[C@@]2(C)n2c(=O)c3ccccc3c(=O)n21
|
C04006341_decoy
|
MK14
|
Decoy
| 0
| -6.35658
| -5.36
| -2.22
| -2.418524
| 174,099
|
COc1ccc(NC(=O)c2nn3c(c2Br)N[C@H](c2cccs2)C[C@H]3C(F)(F)F)c(OC)c1
|
C00865796_decoy
|
WEE1
|
Decoy
| 0
| -8.45583
| -5.45
| -1.53
| -5.44306
| 115,998
|
CCCn1c(=O)/c(=C/c2cccc([N+](=O)[O-])c2)s/c1=C(/C#N)C(=O)C(C)C
|
C55704798_decoy
|
MK14
|
Decoy
| 0
| -7.07605
| -6.62
| -3.42
| -6.462308
| 174,558
|
CC[C@@H](c1nnnn1C(C)(C)C)[NH+](CCc1ccccc1)Cc1cc2cc(C)ccc2[nH]c1=O
|
C13494539_decoy
|
MK14
|
Decoy
| 0
| -7.16873
| -4.45
| -1.66
| -3.431198
| 163,840
|
CCOc1cc(/C=N/Nc2nnc(SCc3cccc(C)c3)n2N)ccc1O
|
C21326497_decoy
|
MK14
|
Decoy
| 0
| -7.24301
| -6.18
| -1.46
| -4.292255
| 190,642
|
C[NH+](C)CC(C)(C)CNC(=O)[C@@H]1CN(C(=O)c2cccc(Br)c2)CC12CC[NH2+]CC2
|
C39630636_decoy
|
CXCR4
|
Decoy
| 0
| -9.4452
| -7.53
| -1.3
| -8.642977
| 84,907
|
CC(C)C[NH+](Cc1c(O)ccc2c(=O)c(Oc3ccccc3C(C)C)c(C(F)(F)F)oc12)CC(C)C
|
C08788458_decoy
|
MK14
|
Decoy
| 0
| -6.82562
| -4.65
| -3.01
| -3.393142
| 162,629
|
CCc1ccccc1NC(=O)C[NH+]1CCN(C(=O)CSc2nc(CCC3CCCC3)n[nH]2)CC1
|
C25511581_decoy
|
MK14
|
Decoy
| 0
| -9.14582
| -6.01
| -3.61
| -5.974491
| 167,932
|
CC(C)(C)c1ccc(CN2C(=O)[C@@H]3CC=CC[C@H]3C2=O)cc1
|
C12904304_decoy
|
MK14
|
Decoy
| 0
| -7.93703
| -7.8
| -1.42
| -13.617555
| 174,919
|
C[C@@H](C(=O)NC[C@@H]1CCCO1)[NH+]1CCC([NH+]2CCCCC2)CC1
|
C04969039_decoy
|
CXCR4
|
Decoy
| 0
| -8.0466
| -7.47
| -4.03
| -3.539145
| 84,989
|
Cc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C3CCCCC3)N3CCc4ccccc4C3)cc2c1
|
C19220848_decoy
|
MK14
|
Decoy
| 0
| -6.87978
| -5.78
| -3.07
| -3.30596
| 168,184
|
O=C(CCc1cccc(Cl)c1Cl)NCCc1nnc2n1CCCCC2
|
C43008670_decoy
|
MK14
|
Decoy
| 0
| -9.01402
| -5.32
| -2.35
| -4.949452
| 173,859
|
O=[N+]([O-])c1nn(Cc2ccc(Br)cc2F)cc1Br
|
C40445639_decoy
|
MK14
|
Decoy
| 0
| -6.62573
| -6.88
| -0.37
| -6.51825
| 191,398
|
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