Search is not available for this dataset
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
⌀ |
|---|---|---|---|---|---|---|---|---|---|
CC(C)Cc1ccc([C@H](C)C(=O)N/N=C2\C(=O)Nc3ccc(Br)cc32)cc1
|
C58951799_decoy
|
MK14
|
Decoy
| 0
| -7.67831
| -5.28
| -1.01
| -3.526382
| 176,015
|
Cc1ccc(Nc2nc(N/N=C/c3ccccc3O)nc(N3CCC(Cc4ccccc4)CC3)n2)cc1
|
C08809824_decoy
|
MK14
|
Decoy
| 0
| -7.40705
| -6.06
| -4.73
| -3.975054
| 187,765
|
COc1ccc(-n2c(SCC(=O)c3ccc4c(c3)NC(=O)CO4)nc3ccccc3c2=O)cc1OC
|
C02663513_decoy
|
MK14
|
Decoy
| 0
| -6.77977
| -6.13
| -3.9
| -3.585653
| 170,134
|
CCOC(=O)c1ncn([C@@H](C)c2nncn2C)c1N
|
C50422179_decoy
|
CXCR4
|
Decoy
| 0
| -6.30353
| -6.26
| -2.86
| -2.884248
| 85,623
|
CC[NH+](CC)CCN1C(=O)c2cc3sccc3n2C[C@@]1(C)C(=O)NC1CCCCCC1
|
C21809838_decoy
|
MK14
|
Decoy
| 0
| -6.66121
| -3.76
| -1.56
| -2.95935
| 162,737
|
Cc1cc(=O)oc2cc(OC(=O)CCN3C(=O)c4ccccc4C3=O)ccc12
|
C00945277_decoy
|
MK14
|
Decoy
| 0
| -6.44506
| -5.71
| -1.52
| -3.536969
| 174,547
|
COc1ccc(OC)c(NC(=O)Nc2nc3c(s2)CN(S(=O)(=O)c2ccc(C)cc2)CC3)c1
|
C65083487_decoy
|
WEE1
|
Decoy
| 0
| -8.4693
| -7.75
| -1.47
| -7.25789
| 114,253
|
COc1cc([C@H]2N(c3ccc(Cl)cc3)N=C(C(C)=O)N2c2ccc(C)cc2)ccc1OCC(N)=O
|
C59718912_decoy
|
MK14
|
Decoy
| 0
| -6.96979
| -5.06
| -3.73
| -3.885664
| 183,918
|
CC1CCN(c2ccc([C@@H](C)NC(=O)[C@@H]3CCC[NH+](Cc4cccc5ccccc45)C3)cc2)CC1
|
C44854146_decoy
|
WEE1
|
Decoy
| 0
| -10.3506
| -10.53
| -1.57
| -9.713578
| 116,883
|
CC(C)c1ccc2c(c1)[C@@]1(Nc3ccccc3C(=O)N1CCc1ccccc1)C(=O)N2
|
C30954722_decoy
|
MK14
|
Decoy
| 0
| -5.59834
| -5.15
| -3.34
| -3.080281
| 176,695
|
O=C(NNC(=O)[C@@H]1COc2ccccc2O1)c1nn(-c2ccccc2)c2c1CCC2
|
C45683796_decoy
|
WEE1
|
Decoy
| 0
| -8.28162
| -10.13
| -1.69
| -8.149345
| 112,432
|
CC1=C(S(=O)(=O)N2CCN(CC(=O)C3=c4ccccc4=[NH+][C@@H]3c3ccccc3)CC2)[C@@H](C)ON1
|
C39727360_decoy
|
MK14
|
Decoy
| 0
| -7.64278
| -6.38
| -3.03
| -4.915902
| 183,155
|
CSc1ccc([C@H]2[C@H]3[NH+]=c4ccccc4=C3CCN2C(=O)c2ccccc2Br)cc1
|
C63697462_decoy
|
MK14
|
Decoy
| 0
| -6.36664
| -4.54
| -3.13
| -3.022283
| 191,767
|
COc1cc(Cl)cc([C@@H]2NCCc3[nH]c[nH+]c32)c1OC
|
C65375632_decoy
|
MK14
|
Decoy
| 0
| -6.1485
| -3.91
| -1.49
| -2.680377
| 158,721
|
C/C(=C\C(=O)NC1CCCCC1)NNC(=O)Cc1ccc(-c2ccccc2)cc1
|
C04420377_decoy
|
MK14
|
Decoy
| 0
| -8.08392
| -5.18
| -1.5
| -4.48067
| 188,194
|
CC(C)OCCCNC(=O)[C@@H]1CN(C(=O)c2ccc(Br)cc2)CC12CC[NH2+]CC2
|
C39605116_decoy
|
MK14
|
Decoy
| 0
| -7.06639
| -4.67
| -4.67
| -3.748215
| 161,891
|
C=CCN1C(=O)/C(=C/c2cccc(OC)c2)S/C1=N\c1ccc(C)cc1O
|
C16932509_decoy
|
MK14
|
Decoy
| 0
| -6.92661
| -5.65
| -1.99
| -3.345153
| 190,839
|
NC(=O)COc1ccc([C@H]2CC(=O)NC3=NC(SCc4cccc(Cl)c4)=NC(=O)[C@H]32)cc1
|
C64774012_decoy
|
MK14
|
Decoy
| 0
| -8.17985
| -6.37
| -0.98
| -3.889801
| 164,169
|
O=C(CCN1C(=O)/C(=C\C=C\c2ccco2)SC1=S)Nc1ccc(O)c(C(=O)[O-])c1
|
C09429032_decoy
|
MK14
|
Decoy
| 0
| -6.19399
| -5.13
| -1.02
| -3.404112
| 179,078
|
CCc1ccccc1-n1nc(C(=O)N[C@H](C)C(=O)NCCn2cccc2)cc1-c1ccc2c(c1)NC(=O)CO2
|
C39197571_decoy
|
MK14
|
Decoy
| 0
| -7.40067
| -7.37
| -4.73
| -5.588622
| 191,304
|
CNC(=O)[C@@H]1CN(CC(=O)N2c3ccccc3NC(=O)C2(C)C)c2ccccc2O1
|
C07254204_decoy
|
WEE1
|
Decoy
| 0
| -7.23577
| -9.69
| -1.62
| -8.005516
| 112,407
|
COc1ccc(S(=O)(=O)NC[C@@H](c2ccc3c(c2)CCN3C)[NH+]2CCCCC2)cc1F
|
C08801615_decoy
|
MK14
|
Decoy
| 0
| -7.57377
| -5.28
| -1.91
| -3.531944
| 192,325
|
COc1ccc2ccccc2c1[C@@H](C(=O)NCS(=O)(=O)c1ccc(C)cc1)N(C)C(=O)[C@@H]1CCC(=O)N1
|
C36537297_decoy
|
MK14
|
Decoy
| 0
| -6.90734
| -5.46
| -3.13
| -4.016711
| 164,048
|
C[NH2+][C@@H](C)c1ccc(Sc2nc(C)n[nH]2)c(Br)c1
|
C61700352_decoy
|
MK14
|
Decoy
| 0
| -8.48206
| -5.76
| -1.66
| -6.970457
| 159,111
|
COc1ccc(CCN2C(=O)N[C@@](C)(C3CC[NH+]([C@H]4CCSC4)CC3)C2=O)cc1
|
C11842020_decoy
|
MK14
|
Decoy
| 0
| -8.35622
| -7.08
| -1.49
| -10.636522
| 158,283
|
O=C(c1ccc(-c2ccc(Cl)cc2)o1)n1c(S)nc2sc3c(c2c1=O)CCCC3
|
C08730253_decoy
|
MK14
|
Decoy
| 0
| -3.21586
| -5.86
| -3.69
| -2.766127
| 181,272
|
COc1cccc([C@H]2[C@H]3[NH+]=c4ccccc4=C3CCN2CC2=C(C)NN(C)[C@H]2Cl)c1
|
C64166561_decoy
|
MK14
|
Decoy
| 0
| -7.07077
| -4.98
| -2.56
| -3.300071
| 172,170
|
COc1cccc(/C=C(\C#N)[C@H]2[NH+]=c3ccc(C)cc3=[NH+]2)c1OCc1ccccc1Cl
|
C39948480_decoy
|
MK14
|
Decoy
| 0
| -6.82372
| -5.79
| -2.88
| -3.762272
| 160,104
|
Cc1coc2c(C)c3oc(=O)c(CCC(=O)NCCc4ccc(S(N)(=O)=O)cc4)c(C)c3cc12
|
C30819191_decoy
|
MK14
|
Decoy
| 0
| -7.45075
| -7.36
| -3.2
| -4.847436
| 163,501
|
C=CCOc1ccc([C@@H]2NC(=O)c3c(sc4c3CCCC4)N2)cc1OC
|
C02694700_decoy
|
MK14
|
Decoy
| 0
| -8.58475
| -5.08
| -3.01
| -3.703181
| 169,573
|
CC[C@@H](NC(=O)N(C)C1CC[NH+](C2CCOCC2)CC1)C1CCCCC1
|
C66194758_decoy
|
MK14
|
Decoy
| 0
| -6.78995
| -4.56
| -1.82
| -2.87578
| 164,617
|
O=C(NCc1cccc(C(F)(F)F)c1)NNC(=O)[C@H]1C[C@@H]1c1ccc(F)cc1
|
C67337745_decoy
|
WEE1
|
Decoy
| 0
| -7.07149
| -9.02
| -4.07
| -6.753739
| 113,452
|
C[C@H](Sc1nc(N)c2c3c(sc2n1)CCCC3)C(=O)Nc1ccc(Cl)cn1
|
C21226020_decoy
|
WEE1
|
Decoy
| 0
| -10.5789
| -9.63
| -5.32
| -8.855677
| 114,778
|
C=CCNC(=O)[C@H](C)[NH2+]C[C@H](c1ccccc1)c1c[nH]c2ccccc12
|
C28804343_decoy
|
CXCR4
|
Decoy
| 0
| -8.37643
| -8.44
| -2.39
| -10.71274
| 84,343
|
O=C(NCCc1ccc(Cl)cc1Cl)[C@H]1CSC2(CCN(C(=O)CCC3CCCC3)CC2)[NH2+]1
|
C35225192_decoy
|
MK14
|
Decoy
| 0
| -10.8006
| -7.13
| -2.41
| -9.62524
| 168,747
|
CN(C)CCN1CCN(c2cc3c(nc2Sc2ccc(F)cc2F)CNC(=O)N3c2c(Cl)cccc2Cl)CC1
|
CHEMBL92814_active
|
MK14
|
Active
| 1
| -7.94196
| -5.2
| -0.69
| -3.74516
| 157,242
|
Cc1nc2scc(C)n2c1CNc1ccc(Cl)cc1F
|
C37297099_decoy
|
MK14
|
Decoy
| 0
| -7.56283
| -7.3
| -0.72
| -11.835201
| 158,745
|
CCSc1nc2n(n1)[C@H](c1ccc(OCc3cc(C)c(C)cc3C)cc1)C(C(N)=O)=C(C)N2
|
C41004868_decoy
|
MK14
|
Decoy
| 0
| -8.23406
| -7.45
| -3.24
| -5.843748
| 193,157
|
CC[C@@H](c1nnnn1Cc1ccc(F)cc1)[NH+](Cc1ccc(F)cc1)Cc1cc2ccc(C)cc2[nH]c1=O
|
C13063931_decoy
|
MK14
|
Decoy
| 0
| -6.24597
| -4.95
| -2.13
| -3.226169
| 164,530
|
CC1(C)C[C@@H](NC(=O)[C@H]2CCC[NH+](Cc3nc(-c4ccc(C(C)(C)C)cc4)no3)C2)c2ccccc2O1
|
C38903358_decoy
|
WEE1
|
Decoy
| 0
| -9.75517
| -10.45
| -3.15
| -8.204228
| 116,176
|
CCC[NH+]1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4C[C@@H](C)O[C@@H](C)C4)cc3)c2C(N)=O)C1
|
C08881330_decoy
|
MK14
|
Decoy
| 0
| -8.60483
| -5.08
| -2.03
| -4.397941
| 162,825
|
Clc1ccc(/N=C2/N[C@@H](Cc3ccccc3)CS2)cc1Cl
|
C63220197_decoy
|
MK14
|
Decoy
| 0
| -9.59692
| -7.2
| -1.58
| -8.061306
| 171,121
|
COc1cccc([C@H](CNC(=O)CCn2nnc3ccccc3c2=O)C2=c3ccccc3=[NH+]C2)c1OC
|
C64156448_decoy
|
MK14
|
Decoy
| 0
| -6.16894
| -5.53
| -4.11
| -3.638274
| 164,117
|
Cc1cc(-c2ccc(C[NH2+]CC[NH2+]CCO)o2)ccc1Br
|
C20875838_decoy
|
CXCR4
|
Decoy
| 0
| -8.96918
| -7
| -1.7
| -11.170658
| 82,736
|
CC(C)COc1cccc(-c2cc(C(=O)NN)c3ccccc3n2)c1
|
C02775346_decoy
|
MK14
|
Decoy
| 0
| -8.7604
| -6.67
| -1.44
| -5.368658
| 190,374
|
O=C(NCc1cccc(F)c1)N1CC[C@]2(C1)Nc1cccnc1N/C2=[NH+]\C1CCCC1
|
C65266359_decoy
|
MK14
|
Decoy
| 0
| -6.77508
| -4.92
| -2.54
| -3.383087
| 167,017
|
CC[C@H](C(=O)N1C[C@H](C(=O)NCc2ccc(-c3ccccn3)s2)C2(CC[NH2+]CC2)C1)c1ccccc1
|
C39677690_decoy
|
WEE1
|
Decoy
| 0
| -8.49782
| -6.75
| -4.02
| -6.504456
| 113,941
|
C[C@H](Oc1ccc(/C=C2/SC(=S)N(NC(=O)C3CCCCC3)C2=O)cc1)C(=O)[O-]
|
C16907056_decoy
|
MK14
|
Decoy
| 0
| -7.80655
| -5.3
| -1.55
| -3.647118
| 177,851
|
O=C1[C@@H]2[C@@H](c3ccc4ccccc4[nH+]3)N3CCC[C@@]3(C(=O)OCc3ccccc3)[C@H]2C(=O)N1c1ccccc1
|
C33821680_decoy
|
MK14
|
Decoy
| 0
| -6.04483
| -5.54
| -3.22
| -4.073374
| 192,838
|
CCc1ccc2c(c1)[C@@H](O)[C@@H]([NH+]1CCC(C(=O)[O-])CC1)CO2
|
C62172965_decoy
|
MK14
|
Decoy
| 0
| -6.08826
| -4.4
| -1.63
| -2.690904
| 171,615
|
O=C(Nc1c(C(=O)N2CCCCCC2)oc2ccccc12)c1ccccc1
|
C09265665_decoy
|
MK14
|
Decoy
| 0
| -5.25371
| -5.18
| -2.35
| -2.863612
| 167,889
|
O=[P@@]1([O-])N[NH+]2C[C@@H]3C=C(Cc4ccccc4)C(c4ccccc4O)=C[C@H]3C[C@H]2CO1
|
C39468790_decoy
|
MK14
|
Decoy
| 0
| -6.79051
| -5.7
| -2.12
| -3.218985
| 176,949
|
CC(CC1=[N+](c2ccccc2)[C@](O)(c2ccccc2)CS1)=[NH+]c1ccccc1
|
C06292592_decoy
|
CXCR4
|
Decoy
| 0
| -9.53228
| -9.72
| -2.63
| -8.512858
| 84,999
|
C[C@H](NC(=O)[C@H]1Cc2cc(C(F)(F)F)ccc2N2CC[NH+](C3CCCCC3)C[C@H]12)c1ccccc1
|
C35871554_decoy
|
WEE1
|
Decoy
| 0
| -8.45149
| -9.72
| -1.48
| -9.437694
| 116,076
|
O=C1OCCN1c1ccc(/N=C/c2c(O)ccc3ccccc23)cc1
|
C57464280_decoy
|
MK14
|
Decoy
| 0
| -8.16357
| -5.93
| -0.98
| -4.073392
| 167,910
|
CCC[NH+]1CCC(NC(=O)CN2C(=O)N[C@]3(C[C@@H](C)CC(C)(C)C3)C2=O)CC1
|
C61510048_decoy
|
MK14
|
Decoy
| 0
| -6.66272
| -4.92
| -3.79
| -3.419751
| 189,008
|
CSCC[C@H]1[NH2+][C@@]2(C(=O)Nc3c2ccc(C)c3C)[C@@H]2C(=O)N(C3CCCCCC3)C(=O)[C@@H]21
|
C02135723_decoy
|
MK14
|
Decoy
| 0
| -6.61418
| -4.52
| -0.9
| -2.972591
| 176,873
|
Cc1ccc2c(c1)[C@@H](c1ccc(F)cc1)N(C(=O)CC(C)C)CC(=O)N2
|
C02724117_decoy
|
MK14
|
Decoy
| 0
| -5.48361
| -5.04
| -2.68
| -2.794538
| 188,624
|
CCCCOc1ccccc1[C@@H]1Nc2ccccc2NC2=C1C(=O)C[C@H](c1ccccc1)C2
|
C04065495_decoy
|
MK14
|
Decoy
| 0
| -6.67963
| -4.73
| -1.72
| -3.221357
| 164,773
|
O=C1CSc2ccc(C(=O)NCCSCc3ccc(Br)s3)cc2N1
|
C18161275_decoy
|
MK14
|
Decoy
| 0
| -9.89443
| -5.25
| -2.97
| -5.507811
| 184,690
|
O=C(C[NH2+]CCC1=CCCCC1)Nc1ccc(I)cc1
|
C66214345_decoy
|
MK14
|
Decoy
| 0
| -7.04444
| -4.23
| -2.24
| -3.653084
| 169,121
|
C[C@@H]([NH3+])CCNS(=O)(=O)c1cc(Br)ccc1Br
|
C63170873_decoy
|
MK14
|
Decoy
| 0
| -8.44075
| -5.53
| -1.38
| -4.159483
| 159,505
|
CCOC(=O)C1=C(CN2CC[NH+](CC(=O)N3C[C@H](C)C[C@H](C)C3)CC2)NC(=O)N[C@H]1c1ccccc1
|
C22811576_decoy
|
MK14
|
Decoy
| 0
| -8.51324
| -5.36
| -3.28
| -4.147387
| 162,285
|
CC(C)COc1cccc(C(=O)NC(=S)Nc2ccccc2-c2nc3ccccc3s2)c1
|
C14270446_decoy
|
MK14
|
Decoy
| 0
| -9.8295
| -4.4
| -3.48
| -4.483364
| 178,233
|
CC(C)n1c(CCNC(=O)c2cccc3c4c([nH]c23)CCCC4)n[nH]c1=S
|
C67074074_decoy
|
MK14
|
Decoy
| 0
| -8.48374
| -4.58
| -2.94
| -5.29769
| 158,469
|
O=CC[C@@H](NC=O)c1ccc(-c2ccccc2O)c(S(=O)(=O)Oc2ccccc2)c1Cc1ccccc1
|
C39495462_decoy
|
MK14
|
Decoy
| 0
| -6.06687
| -6.19
| -2.61
| -3.594915
| 184,008
|
O=C1NC2(CCCCC2)C(=O)N1Cc1csc(-c2cccs2)n1
|
C40010035_decoy
|
MK14
|
Decoy
| 0
| -7.28438
| -4.46
| -1.52
| -3.089123
| 177,354
|
CC(C)[C@H](NC(=O)[C@H]1CN(C(=O)COc2cccc(Cl)c2)CC12CC[NH2+]CC2)C(=O)NC(C)(C)C
|
C39685813_decoy
|
MK14
|
Decoy
| 0
| -7.70051
| -6.7
| -1.92
| -4.352864
| 163,408
|
CCCOc1ccc(S(=O)(=O)NC[C@H](c2ccc3c(c2)CCCN3C)[NH+]2CCCCC2)cc1C
|
C38671194_decoy
|
MK14
|
Decoy
| 0
| -8.9453
| -5.12
| -4.73
| -4.242883
| 165,198
|
COc1cccc([C@H]2[NH2+][C@](CO)(C(=O)[O-])[C@@H]3C(=O)N(C4CCCCC4)C(=O)[C@@H]23)c1OCc1ccccc1
|
C33905725_decoy
|
MK14
|
Decoy
| 0
| -8.68232
| -5
| -3.1
| -4.638962
| 192,004
|
NC(=S)c1cc2cc(Br)cc(Br)c2o/c1=[NH+]\c1ccccc1Cl
|
C59170880_decoy
|
MK14
|
Decoy
| 0
| -9.31234
| -4.77
| -2.38
| -3.587268
| 187,912
|
COC(=O)c1ccc([C@H]2Nc3ccc(/C(C)=N/NC(=O)CC4(C)OCCO4)cc3[C@H]3C=CC[C@H]32)cc1
|
C13381927_decoy
|
MK14
|
Decoy
| 0
| -7.98195
| -5.2
| -2.09
| -4.379966
| 183,887
|
COCCOc1ccc(C(=O)NC(=S)Nc2sc3c(c2C(=O)OC)CCC3)cc1Br
|
C14661903_decoy
|
WEE1
|
Decoy
| 0
| -11.3231
| -7.92
| -3.21
| -14.014549
| 114,025
|
O=C(COc1ccc(S(=O)(=O)NC2CCCCC2)cc1)Nc1ccc(I)cc1
|
C00982621_decoy
|
MK14
|
Decoy
| 0
| -6.16955
| -5.72
| -1.85
| -3.341147
| 183,722
|
C[C@H]1CCc2c(sc3nnn(CC(=O)Nc4sc(-c5ccccc5)cc4C(N)=O)c(=O)c23)C1
|
C01784820_decoy
|
MK14
|
Decoy
| 0
| -10.5523
| -5.33
| -1.72
| -4.810587
| 181,972
|
O=C1C[C@H](CSc2nc(-c3cccs3)n[nH]2)N=C2SC=CN12
|
C39746835_decoy
|
MK14
|
Decoy
| 0
| -7.94349
| -4.33
| -1.22
| -3.433922
| 188,399
|
CC1CC[NH+](Cc2ccc(CNC(=O)/C(=C/c3cccc([N+](=O)[O-])c3)c3ccccc3)cc2)CC1
|
C44875639_decoy
|
MK14
|
Decoy
| 0
| -9.40281
| -5.51
| -2.13
| -4.439033
| 180,761
|
COc1cc(CNc2ccc(C)c(O)c2C)cc(Br)c1O
|
C37130324_decoy
|
MK14
|
Decoy
| 0
| -8.12744
| -4.58
| -1.93
| -3.706179
| 165,889
|
OCC1(CCOc2ccccc2)CC[NH+](Cc2ccc3nsnc3c2)CC1
|
C12710177_decoy
|
MK14
|
Decoy
| 0
| -8.75855
| -5.17
| -1.67
| -4.101674
| 160,629
|
C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)NNC(=O)NC1CCCCC1
|
C06251736_decoy
|
WEE1
|
Decoy
| 0
| -8.82328
| -8.54
| -3.14
| -7.386425
| 115,420
|
Clc1ccc(C2=NN=C[C@H]2CN2CC[C@@H]3NN[C@@H](Cc4ccccc4)[NH+]3CC2)cc1
|
C39485917_decoy
|
WEE1
|
Decoy
| 0
| -9.74825
| -9.95
| -1.61
| -9.10424
| 111,025
|
O=C(c1ccc(Cl)cc1)[C@H]1C[NH+](Cc2ccco2)CC[C@@]1(O)c1ccc(Cl)cc1
|
C12564951_decoy
|
MK14
|
Decoy
| 0
| -7.04178
| -4.74
| -3.41
| -3.252412
| 172,133
|
O=C(N[C@@H](NCc1ccccc1Cl)C(Cl)(Cl)Cl)c1ccc([N+](=O)[O-])cc1
|
C19626155_decoy
|
MK14
|
Decoy
| 0
| -7.99937
| -4.49
| -0.71
| -4.414802
| 178,393
|
CCc1cccc2c1NC(=O)[C@]21[C@@H]2C(=O)N(c3cccc4ccccc34)C(=O)[C@@H]2[C@@H]2CCC[NH+]21
|
C09267024_decoy
|
MK14
|
Decoy
| 0
| -6.21063
| -7.23
| -2.82
| -4.487997
| 192,375
|
CCOc1ccc2c(c1)N(Cc1ccc(C[NH+]3C4=C(CC[C@H](OCC)C4)C(C)=CC3(C)C)cc1)C(C)(C)C=C2C
|
C03203834_decoy
|
MK14
|
Decoy
| 0
| -7.38605
| -5.3
| -4.31
| -4.289467
| 187,924
|
C[C@@H]1[C@@H](C)CCC[C@H]1NC(=O)c1cc(=O)[nH]c2ccccc12
|
C33028641_decoy
|
MK14
|
Decoy
| 0
| -7.5848
| -4.72
| -1.31
| -3.952807
| 176,483
|
Cc1[nH+]c(SCC(=O)C2=c3ccccc3=[NH+][C@@H]2C)n(C2CCCC2)c1C
|
C39939348_decoy
|
CXCR4
|
Decoy
| 0
| -9.26523
| -8.76
| -1.79
| -8.459836
| 83,613
|
CC[C@H]([NH3+])[C@@H](c1cc(Br)cs1)N1CCC[C@@H]1C[NH+](C)C
|
C61642073_decoy
|
CXCR4
|
Decoy
| 0
| -7.58166
| -5.65
| -2.13
| -7.444746
| 85,079
|
O=c1c(Cl)c(N2CCC[C@@H]2c2nc3ccccc3s2)cnn1-c1ccccc1
|
C08063176_decoy
|
MK14
|
Decoy
| 0
| -6.66455
| -4.68
| -1.58
| -2.948361
| 192,128
|
CCC(C)(C)C1CCC2(CC1)NC(=O)N(CC(=O)N[C@H]1CCS(=O)(=O)C1)C2=O
|
C39544402_decoy
|
WEE1
|
Decoy
| 0
| -7.69975
| -7.16
| -1.87
| -7.926987
| 112,331
|
S=C1[NH+]=N[C@@H](c2cc[nH+]cc2)N1/N=C/C1=CN(c2ccccc2)N[C@H]1c1ccc(Cl)cc1
|
C39336737_decoy
|
MK14
|
Decoy
| 0
| -7.01208
| -5.36
| -3.26
| -3.437599
| 162,106
|
O=C(/C=C/c1ccc([N+](=O)[O-])cc1)N1CCC[C@H]1c1ccccc1
|
C09894924_decoy
|
MK14
|
Decoy
| 0
| -4.87243
| -6.46
| -2.8
| -3.462572
| 185,737
|
C[NH+]1CCCN(C(=S)SSC(=S)N2CCC[NH+](C)CC2)CC1
|
C02013172_decoy
|
CXCR4
|
Decoy
| 0
| -9.94131
| -5.46
| -3.18
| -7.858062
| 85,490
|
Oc1cccc([C@H]2Nc3ccccc3-c3nnc(SCc4ccccc4F)nc3O2)c1Cl
|
C15015747_decoy
|
MK14
|
Decoy
| 0
| -8.44811
| -8.76
| -2.14
| -6.21174
| 172,735
|
Cc1ccccc1[C@@H]1C[C@H](c2ccc(Cl)cc2)Nc2nnnn21
|
C00222842_decoy
|
MK14
|
Decoy
| 0
| -4.73998
| -5.42
| -1.49
| -2.54052
| 164,710
|
CC(C)CCNC(=O)c1ccccc1N1C(=O)N2CCC3=c4ccccc4=[NH+][C@H]3[C@@]2(C)C1=O
|
C63362671_decoy
|
MK14
|
Decoy
| 0
| -6.59274
| -5.55
| -3.9
| -3.393638
| 161,216
|
CNC(=O)c1ccc(C)c(Nc2nc(N3CCCC3)nc3c2cnn3-c2ccccc2)c1
|
CHEMBL258851_active
|
MK14
|
Active
| 1
| -7.27131
| -6.07
| -0.5
| -4.066545
| 157,499
|
Cc1ccsc1C(=O)N1C[C@@H](C(=O)N[C@@H]2CCC[C@H](C)[C@@H]2C)C2(CC[NH2+]CC2)C1
|
C39637526_decoy
|
MK14
|
Decoy
| 0
| -6.69657
| -4.62
| -4.45
| -3.262022
| 171,904
|
O=C(Nc1cccc([N+](=O)[O-])c1)C(=O)C(=C(O)c1ccccc1F)[C@H]1OC(=O)[C@H]2C=CC=C[C@@H]21
|
C16957650_decoy
|
MK14
|
Decoy
| 0
| -6.7957
| -5.96
| -2.58
| -3.778821
| 164,185
|
N/C(=N/O)c1nccnc1N1CCC2(CCCCC2)CC1
|
C61820166_decoy
|
WEE1
|
Decoy
| 0
| -6.58015
| -6.05
| -0.95
| -6.359527
| 112,596
|
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.