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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
⌀ |
|---|---|---|---|---|---|---|---|---|---|
C[NH+](C)C1(C[NH2+]Cc2cccc(Br)c2O)CCCCC1
|
C48795016_decoy
|
MK14
|
Decoy
| 0
| -8.63437
| -6.88
| -1.33
| -8.359639
| 160,295
|
C[NH+](C)[C@@H](CNC(=O)COc1ccc(Cl)c2cccnc12)c1ccsc1
|
C43286077_decoy
|
MK14
|
Decoy
| 0
| -9.39883
| -5.7
| -2.66
| -5.586106
| 160,645
|
CCOC(=O)C1=C(COC(=O)c2cnc(Cl)c(Cl)c2)NC(=O)N[C@@H]1c1ccc(OC)cc1
|
C39587474_decoy
|
MK14
|
Decoy
| 0
| -7.00293
| -4.71
| -0.43
| -3.51908
| 163,104
|
CCC[NH+](Cc1ccc(Cl)cc1)[C@H]1CCS(=O)(=O)C1
|
C58339225_decoy
|
MK14
|
Decoy
| 0
| -7.6385
| -4.01
| -2.05
| -3.409054
| 158,650
|
Cc1cc(C(=O)COC(=O)c2ccc(S(N)(=O)=O)cc2)c(C)n1-c1ccc2c(c1)OCCO2
|
C10526001_decoy
|
MK14
|
Decoy
| 0
| -9.16806
| -5.52
| -1.54
| -4.962523
| 164,178
|
CCC[NH+]1CCN(CCCN2C(=O)c3cc4occc4n3C[C@]2(C)C(=O)NC2CCCCC2)CC1
|
C21810719_decoy
|
MK14
|
Decoy
| 0
| -7.66889
| -5.07
| -2.29
| -3.993572
| 182,795
|
O=C(Nc1ccc(Br)cc1)[C@H]1Sc2nnc(-c3ccccc3)n2N[C@@H]1c1ccccc1
|
C09236947_decoy
|
WEE1
|
Decoy
| 0
| -8.26276
| -9.85
| -2.85
| -8.132634
| 114,966
|
Cc1ccc(Cl)cc1NC(=O)CSc1n[nH]c(N/N=C/C=C/c2ccccc2)n1
|
C59016308_decoy
|
MK14
|
Decoy
| 0
| -8.68828
| -4.13
| -1.85
| -3.908067
| 190,468
|
Cc1ccccc1C[C@@H](C)NC(=O)C[NH+]1CCN(c2ccccc2O)CC1
|
C51184569_decoy
|
MK14
|
Decoy
| 0
| -8.02079
| -1.07
| -1.19
| -1.368226
| 169,546
|
Cc1ccc(-c2nnc(S[C@H](C)C(=O)Nc3c(C)cc(C)cc3C)n2N)cc1
|
C03500101_decoy
|
WEE1
|
Decoy
| 0
| -8.26095
| -8.87
| -2.4
| -9.234569
| 115,412
|
CCCc1cc(S(=O)(=O)Oc2ccccc2)ccc1N1CC[NH2+][C@@H](c2ccccc2O)C1
|
C39529218_decoy
|
MK14
|
Decoy
| 0
| -8.93759
| -5.84
| -1.87
| -4.755377
| 170,951
|
CSC1=NC2=[NH+]C3=C([C@H](c4cccc(C)c4)Oc4ccccc43)[C@H](c3ccc(C)cc3)N2N1
|
C09291785_decoy
|
MK14
|
Decoy
| 0
| -6.59245
| -7.13
| -3.67
| -3.575165
| 173,251
|
CCc1ccccc1-n1cnnc1SCC(=O)NC[C@H](c1cccc(Cl)c1)[NH+]1CCCC1
|
C59894334_decoy
|
MK14
|
Decoy
| 0
| -9.27629
| -5.07
| -2.71
| -4.519579
| 188,966
|
COc1ccc(C(=O)[O-])cc1NC(=O)[C@H]1CC(O)=Nc2c(C)c(-c3ccc(Cl)cc3)nn21
|
C35684919_decoy
|
WEE1
|
Decoy
| 0
| -9.38992
| -9.05
| -1.14
| -8.595209
| 112,897
|
CC(C)Cn1[nH]c2c3c(ccc2c1=O)C(=O)c1ccccc1C3=O
|
C08686118_decoy
|
MK14
|
Decoy
| 0
| -8.43009
| -4.71
| -1.93
| -3.188608
| 164,706
|
CC(C)c1ccc(-c2nc3ccc(N)cn3c2CN2C[C@H](C)O[C@@H](C)C2)cc1
|
C36272615_decoy
|
MK14
|
Decoy
| 0
| -5.92014
| -4.98
| -1.44
| -3.070442
| 177,693
|
CCc1ccc(OCCCC(=O)N/N=C/c2cc(Br)c(O)c(OC)c2)c(Br)c1
|
C40959320_decoy
|
MK14
|
Decoy
| 0
| -7.06282
| -6.39
| -1.66
| -4.209597
| 175,965
|
O=C(N1CCc2[nH]c[nH+]c2C1)C1(Oc2ccc(Cl)cc2)CC[NH2+]CC1
|
C65532334_decoy
|
CXCR4
|
Decoy
| 0
| -8.61408
| -7.99
| -1.18
| -8.243818
| 83,385
|
C=CCN1C(=O)/C(=C/c2c(N3CCNC(=O)[C@H]3CC(=O)OC)nc3c(C)cccn3c2=O)SC1=S
|
C02342287_decoy
|
MK14
|
Decoy
| 0
| -5.41827
| -4.31
| -1.99
| -2.795661
| 193,172
|
COc1cccc([C@H]2C3=C(N=C4N=CNN42)c2ccccc2O[C@@H]3c2ccccc2OC)c1
|
C02915250_decoy
|
MK14
|
Decoy
| 0
| -6.40178
| -5.33
| -2.1
| -3.103708
| 177,604
|
Clc1ccc(-n2cc(-c3ccccc3)c3c(NC[C@@H](c4ccco4)N4CCOCC4)ncnc32)cc1
|
C41098021_decoy
|
MK14
|
Decoy
| 0
| -7.12439
| -5
| -4.29
| -3.527077
| 184,761
|
Cc1ccc(C[NH+](C)[C@H](C)C(=O)NCC(=O)Nc2ccc(F)c(F)c2F)cc1
|
C15298733_decoy
|
MK14
|
Decoy
| 0
| -7.34751
| -6.82
| -1.77
| -6.794945
| 169,456
|
O=C1NC(=O)c2c1c(-c1ccccc1)cc1c2c2cc(O)ccc2n1CCN1CCOCC1
|
CHEMBL521051_active
|
WEE1
|
Active
| 1
| -10.9884
| -12.43
| 0.21
| -20.270301
| 110,885
|
NS(=O)(=O)c1ccc2c(c1)CCN2C(=O)COC(=O)C12C[C@H]3C[C@@H](C1)CC(c1ccccc1)(C3)C2
|
C16805233_decoy
|
WEE1
|
Decoy
| 0
| -8.87712
| -10.15
| -2.92
| -8.630473
| 115,047
|
O=C(N/N=C(\C=C\c1ccccc1)c1ccccc1)[C@H]1C[C@H]1c1ccccc1
|
C22017264_decoy
|
MK14
|
Decoy
| 0
| -5.44919
| -4.57
| -0.88
| -3.206699
| 185,302
|
C=CC[NH+](Cn1nc(-c2ccc(Cl)cc2)n(C)c1=S)C1CCCC1
|
C62581095_decoy
|
MK14
|
Decoy
| 0
| -8.68456
| -6.92
| -1.37
| -9.559478
| 161,064
|
Cc1cc(C(=O)NNC(=O)c2cc(-c3ccco3)nn2-c2ccccc2)c(C)o1
|
C25953209_decoy
|
WEE1
|
Decoy
| 0
| -7.62216
| -9.51
| -3.76
| -7.890702
| 112,322
|
O=[N+]([O-])c1cc(F)ccc1NCc1cc(F)cc(Br)c1
|
C48625866_decoy
|
MK14
|
Decoy
| 0
| -6.50486
| -7.85
| -0.04
| -7.460254
| 185,605
|
Cc1cc(C)c2c(N)c(C(=O)OCC(=O)Nc3sc4c(c3C(N)=O)CCCC4)sc2[nH+]1
|
C36645736_decoy
|
MK14
|
Decoy
| 0
| -10.2844
| -5.85
| -1.72
| -4.702952
| 183,596
|
CC[NH+](CC)c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@H](c1ccc(Cl)c([N+](=O)[O-])c1)N2
|
C14470577_decoy
|
MK14
|
Decoy
| 0
| -5.73435
| -5.03
| -0.65
| -2.997618
| 186,465
|
CCOC(=O)[C@H]1CCC[NH+](Cc2c(O)ccc3c(Cc4ccc(Cl)cc4)noc23)C1
|
C41586556_decoy
|
MK14
|
Decoy
| 0
| -8.45133
| -7.72
| -1.74
| -10.322211
| 162,761
|
CCOc1ccccc1[C@H]1[C@@H]2CN(C)CC=C2C(C#N)=C(N)C1(C#N)C#N
|
C19800664_decoy
|
MK14
|
Decoy
| 0
| -5.84629
| -4.91
| -1.23
| -2.699504
| 192,736
|
COc1cc(C[NH2+]CC[NH2+]C[C@@H](C)O)cc(Br)c1OC
|
C20500230_decoy
|
CXCR4
|
Decoy
| 0
| -8.0649
| -7.18
| -4.3
| -3.907129
| 85,367
|
O=C(CSc1n[nH]c(NN=C2CCCC2)n1)Nc1ccc(I)cc1
|
C59040386_decoy
|
MK14
|
Decoy
| 0
| -8.25396
| -5.31
| -1.11
| -4.402092
| 161,819
|
COc1ccc(C[C@H]2CCC[NH+]2CC(=O)N2CCC[C@@H]2c2cccs2)cc1
|
C52132861_decoy
|
MK14
|
Decoy
| 0
| -7.98347
| -4.27
| -3.82
| -3.476572
| 161,055
|
Cc1c(NC(=O)COC(=O)[C@@H](NS(=O)(=O)c2ccc3ccccc3c2)[C@H](C)O)cccc1[N+](=O)[O-]
|
C13148732_decoy
|
MK14
|
Decoy
| 0
| -6.1352
| -4.74
| -2.94
| -4.123341
| 166,382
|
CCCCCN1C(=O)c2[nH]nc(-c3c(C)cc(C)cc3O)c2[C@@H]1c1ccc(C)cc1
|
C38704695_decoy
|
MK14
|
Decoy
| 0
| -6.17862
| -3.78
| -0.88
| -2.910581
| 180,459
|
Cc1ccccc1S(=O)(=O)N(C[C@H](O)C[NH+](Cc1ccccc1)Cc1ccccc1)c1ccccc1
|
C02948054_decoy
|
MK14
|
Decoy
| 0
| -6.12782
| -4.87
| -4.05
| -3.412997
| 161,423
|
Cc1ccc(/C=N/Nc2nc(SCC(=O)Nc3ccccc3SCc3ccc(F)cc3)n[nH]2)o1
|
C59020070_decoy
|
MK14
|
Decoy
| 0
| -9.6802
| -7.05
| -2.27
| -6.05471
| 180,117
|
O=C(NNC1=CCCCc2ccccc21)c1ccccc1OCc1ccccc1Cl
|
C03300374_decoy
|
MK14
|
Decoy
| 0
| -8.49639
| -6.98
| -4.17
| -4.604628
| 164,809
|
COc1ccc(-c2c(C(F)(F)F)oc3c(C[NH+]4CCC[C@@H](C)C4)c(O)ccc3c2=O)cc1
|
C08914924_decoy
|
MK14
|
Decoy
| 0
| -6.94089
| -7.95
| -3.01
| -4.237241
| 172,573
|
CCc1ccc(NC(=S)N(Cc2ccccc2OC)C2CC(C)(C)[NH2+]C(C)(C)C2)cc1
|
C59088250_decoy
|
WEE1
|
Decoy
| 0
| -9.63718
| -8.67
| -3.76
| -8.947704
| 114,341
|
CCCN1C(=[NH2+])[C@@H](c2cccc(Br)c2)[NH+]=C1CC
|
C50988224_decoy
|
MK14
|
Decoy
| 0
| -6.70834
| -6.76
| -2.1
| -6.116267
| 170,310
|
C[NH+](C)CC[NH2+]Cc1cc(Cl)ccc1OS(=O)(=O)c1ccc(F)cc1
|
C35828833_decoy
|
MK14
|
Decoy
| 0
| -6.05016
| -6.05
| -1.96
| -4.633284
| 160,541
|
Cc1ccc(NC(=O)NCCNc2cc(-n3ccnc3C)nc(C)n2)c(C)c1
|
C67613318_decoy
|
MK14
|
Decoy
| 0
| -6.91473
| -6.21
| -4.07
| -3.922894
| 184,321
|
C[C@@H]1Oc2ccccc2O[C@@H]1C(=O)Nc1sccc1-c1nc2ccccc2s1
|
C38493088_decoy
|
MK14
|
Decoy
| 0
| -7.27902
| -4.86
| -2.24
| -3.788158
| 177,055
|
O=[N+]([O-])c1ccc(NCC[NH2+]Cc2c(OCc3ccccc3Cl)ccc3ccccc23)c(Cl)c1
|
C16525920_decoy
|
MK14
|
Decoy
| 0
| -6.68168
| -3.14
| -3.17
| -2.922436
| 162,635
|
COC(=O)C1=NN(c2ccccc2)[C@@]2(S1)S[C@H](c1ccccc1)c1ccccc12
|
C59123798_decoy
|
MK14
|
Decoy
| 0
| -5.4216
| -5.05
| -1.93
| -2.840163
| 172,264
|
CCCCNC(=O)N1CCN(C(=O)C[NH+]2CCc3sccc3[C@@H]2c2ccc(OC)cc2)C[C@H]1C
|
C34829941_decoy
|
MK14
|
Decoy
| 0
| -6.02291
| -5.38
| -3.47
| -3.472496
| 191,840
|
CCc1cccc(CC)c1NC(=O)CN(CCC1=c2ccccc2=[NH+]C1)S(=O)(=O)c1ccccc1
|
C63127295_decoy
|
MK14
|
Decoy
| 0
| -8.7257
| -6.36
| -4.5
| -4.766289
| 161,961
|
CCOc1ccc(C(=O)NC(=S)Nc2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)cc1
|
C08831562_decoy
|
MK14
|
Decoy
| 0
| -9.43781
| -5.25
| -2.61
| -5.439608
| 178,174
|
COc1ccccc1C[C@H](C)NC(=O)[C@H]1CN(C(=O)[C@@H](Oc2ccccc2)C(C)C)CC12CC[NH2+]CC2
|
C39686726_decoy
|
MK14
|
Decoy
| 0
| -6.67108
| -6.46
| -4.43
| -4.121371
| 190,104
|
CC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)N=N1)[C@@H]2c1ccccc1Br
|
C39359473_decoy
|
MK14
|
Decoy
| 0
| -6.36711
| -4.71
| -0.5
| -2.436751
| 174,096
|
CC(C)CN1CCN(S(=O)(=O)c2ccc(Br)cc2N)CC1
|
C40334517_decoy
|
MK14
|
Decoy
| 0
| -7.43097
| -3.83
| -2.03
| -2.969677
| 193,391
|
CC(C)OC(=O)c1sc2[nH+]c(N3CCOCC3)c3c(c2c1N)CC(C)(C)OC3
|
C06727860_decoy
|
MK14
|
Decoy
| 0
| -7.15971
| -4.71
| -3.04
| -3.084956
| 161,325
|
CC[C@@H](CNC(=O)c1c(C)nn(Cc2ccc(C)cc2)c1Cl)[NH+]1CCc2ccccc2C1
|
C32446731_decoy
|
MK14
|
Decoy
| 0
| -9.25112
| -5.35
| -2.89
| -4.316285
| 174,335
|
Cc1ccc(NS(=O)(=O)c2ccc3c(c2)[C@@H]2C=CC[C@@H]2[C@H](c2ccccc2O)N3)c(C)c1
|
C14474057_decoy
|
MK14
|
Decoy
| 0
| -7.37738
| -6.44
| -3.53
| -3.675549
| 176,289
|
O=C(NC1CCCCCC1)[C@H]1CN(C(=O)c2ccc(-c3ccc(F)cc3)o2)CC12CC[NH2+]CC2
|
C39633759_decoy
|
WEE1
|
Decoy
| 0
| -8.7625
| -7.71
| -2.76
| -6.588215
| 111,672
|
C[NH+](C)CCCN(C(=O)[C@@H]1CCCCN1S(=O)(=O)c1cccs1)c1nc2c(Cl)cccc2s1
|
C36648071_decoy
|
MK14
|
Decoy
| 0
| -6.17512
| -4
| -2.94
| -3.072363
| 192,859
|
CC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@H]1[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C
|
C12877652_decoy
|
MK14
|
Decoy
| 0
| -7.82264
| -6.83
| -1.87
| -3.243851
| 172,038
|
Cc1ccc(-c2csc3nc(CSc4nnc(NCc5ccccc5)s4)[nH]c(=O)c23)s1
|
C12818921_decoy
|
MK14
|
Decoy
| 0
| -9.73282
| -8.9
| -1.48
| -8.764482
| 178,428
|
Cc1nnc(-c2ccc(-c3cc(C(=O)Nc4cccc(N5CCOCC5)c4)ccc3C)c(C)c2)o1
|
CHEMBL523559_active
|
MK14
|
Active
| 1
| -9.01827
| -7.56
| -3.57
| -5.23152
| 157,341
|
CC[C@@H](C)c1ccccc1O[C@H](CC)C(=O)Nc1ccc(S(=O)(=O)[N-]c2nccnc2OC)cc1
|
C66200377_decoy
|
MK14
|
Decoy
| 0
| -6.42714
| -5.15
| -5.02
| -3.399352
| 186,220
|
Cc1ccc(S(=O)(=O)NCc2cc3cc(C(C)C)ccc3[nH]c2=O)s1
|
C41169149_decoy
|
MK14
|
Decoy
| 0
| -8.38704
| -7.46
| -1.07
| -8.835388
| 169,491
|
COc1ccc2c(c1)[C@H]1C[C@@](C)(O2)N(c2ccc(Br)cc2)C(=S)N1
|
C40374249_decoy
|
MK14
|
Decoy
| 0
| -6.50784
| -4.45
| 0.11
| -2.651354
| 158,902
|
CCOc1ccc2[nH]c(=O)c(CN(CCc3ccccc3)[C@@H](c3nnnn3Cc3ccco3)C(C)C)cc2c1
|
C13500513_decoy
|
MK14
|
Decoy
| 0
| -7.31672
| -5.52
| -1.7
| -4.109914
| 185,991
|
O=C(Nc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)[O-])C2)cc1)c1cc(F)c(F)c(F)c1F
|
C13396353_decoy
|
WEE1
|
Decoy
| 0
| -8.79247
| -7.53
| -2.36
| -5.739479
| 111,422
|
COc1ccc2nc(Cl)c(/C=N/Nc3ncnc4scc(-c5ccccc5)c34)cc2c1
|
C09292337_decoy
|
MK14
|
Decoy
| 0
| -6.93431
| -5.76
| -1.45
| -3.670162
| 185,879
|
C[C@H](NC(=O)NCc1cccs1)c1ccc(NC(=O)c2ccc(F)cc2)cc1
|
C55339666_decoy
|
WEE1
|
Decoy
| 0
| -8.9922
| -7.32
| -4.18
| -6.827397
| 113,434
|
Cc1ccc(/C=C2\C(=O)NC(=S)N(c3ccc(Cl)cc3Cl)C2=O)cc1
|
C01197323_decoy
|
MK14
|
Decoy
| 0
| -8.48972
| -7.01
| -1.4
| -6.025531
| 158,882
|
CCN1/C(=C/C(=O)CSc2n[nH]c(N)n2)C(C)(C)c2c1ccc1ccccc21
|
C06472969_decoy
|
MK14
|
Decoy
| 0
| -8.83482
| -5.35
| -2.3
| -3.992168
| 189,464
|
O=C1Nc2ccc(Br)cc2/C1=N/N=C/c1cc(Br)cc(Br)c1O
|
C36617153_decoy
|
MK14
|
Decoy
| 0
| -9.27627
| -5.44
| -0.29
| -3.729539
| 172,755
|
Cc1cc(C)c2nc(Nc3nc(CSc4ccccn4)cc(=O)[nH]3)nc(C)c2c1
|
C09939039_decoy
|
MK14
|
Decoy
| 0
| -8.74511
| -7.66
| -2.96
| -10.981991
| 189,128
|
CC[C@H](C)[C@@H](NC(=O)c1ccsc1)C(=O)NC1[NH+]=c2ccccc2=[NH+]1
|
C65305902_decoy
|
CXCR4
|
Decoy
| 0
| -8.94308
| -8.28
| -2.22
| -4.293862
| 84,027
|
COc1ccc(C2=CC(=O)N(CCC[NH2+]C[C@H]3COc4ccccc4O3)c3ccccc3S2)cc1
|
C48533921_decoy
|
MK14
|
Decoy
| 0
| -9.5785
| -6.44
| -2.99
| -5.294391
| 165,268
|
CC[NH+](CC)CCCNc1ccc(-c2ccc(Br)cc2)n[nH+]1
|
C20723817_decoy
|
CXCR4
|
Decoy
| 0
| -8.94864
| -7.03
| -1.97
| -7.330989
| 83,961
|
Cc1sc2nc([C@@H](C)OC(=O)c3cc(-c4ccco4)nc4ccccc34)[nH]c(=O)c2c1C
|
C11398611_decoy
|
MK14
|
Decoy
| 0
| -6.83545
| -5.69
| -2.73
| -4.388796
| 177,577
|
CCOc1cc2c(cc1S(=O)(=O)C(C)C)[C@@H]1CO[P@@](=O)(S(=O)(=O)c3ccccc3)NN1CC2
|
C39465838_decoy
|
MK14
|
Decoy
| 0
| -5.70648
| -5.82
| -2.87
| -3.522731
| 164,263
|
O=C(C[NH+]1CCN(Cc2nc3ccccc3s2)CC1)NC[C@@H]1COc2ccccc2O1
|
C22786085_decoy
|
MK14
|
Decoy
| 0
| -8.1484
| -6.92
| -3.3
| -5.577899
| 171,492
|
CC(C)[C@H](C(=O)N1CCc2sccc2[C@H]1C)/C(N)=N/O
|
C44879006_decoy
|
MK14
|
Decoy
| 0
| -7.77633
| -1.34
| -2.34
| -2.988126
| 159,149
|
Cc1ccc2ccc([C@@H](Nc3cc[nH+]cc3)c3ccncc3)c(O)c2n1
|
C54200439_decoy
|
MK14
|
Decoy
| 0
| -7.41455
| -5.64
| -0.63
| -3.524351
| 175,154
|
C[NH+](C)CCCN(C(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(Cl)s2)C1)c1nc2ccccc2s1
|
C36648011_decoy
|
MK14
|
Decoy
| 0
| -9.33908
| -5.5
| -2.61
| -5.77057
| 192,848
|
CCCC[C@H](C)C(=O)N1C[C@@H](C(=O)NCCNC(=O)OC(C)(C)C)C2(CC[NH2+]CC2)C1
|
C39693529_decoy
|
MK14
|
Decoy
| 0
| -6.28221
| -4.81
| -2.98
| -2.837364
| 190,346
|
O=C(C[C@@H]1SC(N2CCCCC2)=NC1=O)Nc1cccc(C(=O)Nc2nc3c(s2)CCCC3)c1
|
C09909492_decoy
|
WEE1
|
Decoy
| 0
| -10.419
| -10.38
| -1.58
| -10.503241
| 114,146
|
CCS(=O)(=O)Nc1cccc(N2CCC([NH2+][C@@H](C)Cn3ccc4ccccc43)CC2)c1
|
C12151636_decoy
|
MK14
|
Decoy
| 0
| -7.09048
| -4.37
| -4.43
| -3.217538
| 190,231
|
CC[C@H](c1nnnn1Cc1ccc(OC)cc1)[NH+](Cc1cccs1)Cc1cc2ccc(C)c(C)c2[nH]c1=O
|
C13065078_decoy
|
MK14
|
Decoy
| 0
| -6.90018
| -7.47
| -1.2
| -4.400122
| 162,437
|
CCSc1nnc2c(n1)O[C@H](c1ccc(-c3ccc(Cl)cc3)o1)Nc1ccc(Br)cc1-2
|
C02086966_decoy
|
MK14
|
Decoy
| 0
| -8.20143
| -5.22
| -2.69
| -3.926425
| 172,924
|
O=C(N[C@@H]1CCCC[C@@H]1CS(=O)(=O)c1ccc(-n2ccccc2=O)cc1)c1ccc2c(c1)=[NH+]CC=2Cl
|
C52635036_decoy
|
MK14
|
Decoy
| 0
| -6.30715
| -5.85
| -1.38
| -3.9001
| 179,865
|
O=C(NC12CC3CC(CC(C3)C1)C2)N1CCC2=c3ccccc3=[NH+][C@@H]2[C@@H]1c1ccc(F)cc1
|
C63571822_decoy
|
MK14
|
Decoy
| 0
| -5.82065
| -5.07
| -2.44
| -3.386396
| 172,416
|
O=C(CSc1nnc(Nc2cccc(F)c2)s1)N[C@@H](c1ccc(F)cc1)c1cccs1
|
C19241252_decoy
|
MK14
|
Decoy
| 0
| -8.71978
| -5.4
| -1.82
| -5.32867
| 177,743
|
CC[C@@H](C)N1C(=O)C(C#N)=C(C)/C(=C\c2ccc(-c3ccc(Br)cc3)o2)C1=O
|
C38605095_decoy
|
MK14
|
Decoy
| 0
| -7.94079
| -4.56
| -0.36
| -4.327795
| 185,051
|
C[C@@H](CC(=O)NCc1cn2cc(Cl)ccc2n1)NC(=O)C1CCCCC1
|
C66606017_decoy
|
MK14
|
Decoy
| 0
| -7.71207
| -6.69
| -3.48
| -4.489404
| 187,270
|
CC[C@@H](C)[NH+](CC)[C@@H](C[NH3+])c1ccc(OC)c(Br)c1
|
C38052116_decoy
|
CXCR4
|
Decoy
| 0
| -8.62115
| -6.73
| -0.75
| -12.564959
| 82,995
|
COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(C(=O)N[C@H](C)c1ccccc1)C2
|
C39293372_decoy
|
MK14
|
Decoy
| 0
| -7.25232
| -5.4
| -3.07
| -3.132044
| 192,552
|
C[C@H]([NH3+])[C@@H](c1ccc(Br)cc1)[NH+]1CCC[C@@H]1C(=O)N(C)C
|
C42953562_decoy
|
CXCR4
|
Decoy
| 0
| -8.19742
| -6.28
| -2.22
| -7.182722
| 85,052
|
COc1ccccc1/C=C/C([O-])=N/C1=NN2C(=NC(c3ccc(Cl)cc3)=C[C@@H]2c2ccc(Cl)cc2)N1
|
C02256708_decoy
|
MK14
|
Decoy
| 0
| -6.91034
| -6.43
| -2.58
| -4.108171
| 160,417
|
CC[C@@H](c1nnnn1C1CCCC1)[NH+](Cc1ccccc1)Cc1cc2cc(OC)ccc2[nH]c1=O
|
C13064032_decoy
|
MK14
|
Decoy
| 0
| -9.00839
| -5.12
| -3.78
| -5.257254
| 182,687
|
O=C1S/C(=C\c2cccs2)C(=O)N1CC(=O)N1CCCc2ccccc21
|
C10537725_decoy
|
MK14
|
Decoy
| 0
| -4.99152
| -4.51
| -0.3
| -2.417443
| 192,078
|
CCOc1cc([C@@H](C#N)Nc2cccc(Br)c2)ccc1O
|
C37937433_decoy
|
MK14
|
Decoy
| 0
| -8.84976
| -6.32
| -1.13
| -7.58482
| 173,594
|
COC(=O)CC1=NN([C@@H]2Nc3ccccc3S2)C(=O)/C1=C(\C)NCCc1c[nH]c2ccc(OC)cc12
|
C39353286_decoy
|
MK14
|
Decoy
| 0
| -9.65014
| -7.31
| -1.9
| -8.067499
| 162,252
|
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