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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
⌀ |
|---|---|---|---|---|---|---|---|---|---|
CNS(=O)(=O)c1ccc(/C=C/C(=O)N[C@@H](c2ccc(C(C)C)cc2)c2cccs2)cc1
|
C22542755_decoy
|
MK14
|
Decoy
| 0
| -8.85633
| -4.28
| -3.25
| -3.830872
| 178,216
|
C[C@@H]1Cc2cc(-c3cc(C(=O)Nc4ccc(S(=O)(=O)[N-]c5nccs5)cc4)no3)ccc2O1
|
C21786099_decoy
|
WEE1
|
Decoy
| 0
| -8.91176
| -9.23
| -1.47
| -7.444314
| 111,427
|
Cc1nc(-c2cnccn2)sc1[C@@H]1CSC[C@@H](C(=O)N[C@@H](C)c2cccc3ccccc23)[NH2+]1
|
C44166829_decoy
|
WEE1
|
Decoy
| 0
| -10.5093
| -6.88
| -2
| -7.696771
| 114,935
|
C[C@]12CC/C(=N/NC(=O)c3ccncc3)C[C@@H]1CC[C@@H]1[C@H]2CC[C@]2(C)/C(=N/NC(=O)c3ccncc3)CC[C@H]12
|
C12659004_decoy
|
WEE1
|
Decoy
| 0
| -9.45486
| -5.76
| -2.75
| -6.062401
| 115,071
|
COc1ccc(C(=O)N(Cc2ccco2)[C@@H](C(=O)NC(C)(C)CC(C)(C)C)c2ccc(O)cc2)cc1
|
C36498063_decoy
|
MK14
|
Decoy
| 0
| -5.0905
| -4.15
| -3.65
| -2.929091
| 180,054
|
CC(C)[C@@H](Sc1nnc(-c2ccc(NC(=O)c3ccc(C(C)(C)C)cc3)cc2)n1C)C(=O)[O-]
|
C59857083_decoy
|
WEE1
|
Decoy
| 0
| -8.87824
| -8.45
| -2.46
| -7.214077
| 116,650
|
O=c1[nH]c2cc3c(cc2cc1CN(C[C@@H]1CCCO1)S(=O)(=O)c1cc(C(F)(F)F)ccc1Cl)OCCO3
|
C01222195_decoy
|
MK14
|
Decoy
| 0
| -7.83287
| -5.72
| -3.92
| -3.923881
| 189,274
|
COc1ccc([N+](=O)[O-])cc1NC(=O)[C@H]1CCC[NH+](Cc2nc(-c3ccc(Br)cc3)no2)C1
|
C38905309_decoy
|
WEE1
|
Decoy
| 0
| -7.7048
| -8.94
| -2.64
| -6.371905
| 116,285
|
Cc1ccc(NC(=O)C[C@H]2SC(N3N=C(c4ccccc4)C[C@H]3c3ccccc3O)=NC2=O)cc1
|
C54201718_decoy
|
MK14
|
Decoy
| 0
| -9.43027
| -6.29
| -3.23
| -5.819879
| 191,656
|
O=C(CCC(=O)N1CCC(n2c(=O)[nH]c3ccccc32)CC1)c1ccc2ccccc2c1
|
C09377359_decoy
|
MK14
|
Decoy
| 0
| -8.12472
| -8.24
| -1.46
| -6.125099
| 174,729
|
O=C(N/N=C/[C@@H]1C=NN=C1c1ccc(Cl)c(Cl)c1)[C@H]1C=CN(Cc2ccc(Cl)cc2Cl)N1
|
C39253058_decoy
|
WEE1
|
Decoy
| 0
| -9.45638
| -9.03
| -2.1
| -10.226391
| 115,888
|
COc1ccccc1[C@@]1(O)C[C@@H](c2ccc(C)cc2)[NH2+][C@@H](c2ccc(C)cc2)[C@H]1C
|
C05025073_decoy
|
MK14
|
Decoy
| 0
| -6.01117
| -5.33
| -4.22
| -2.913232
| 167,077
|
Oc1c(Br)cc(Cc2ccccc2)cc1/C=N/c1ccccc1[NH+]1CCCCC1
|
C02245082_decoy
|
MK14
|
Decoy
| 0
| -8.91325
| -7.92
| -2.72
| -13.963873
| 173,260
|
CCc1oc2cc(O)ccc2c(=O)c1-c1nc2ccccc2n1C
|
C00044622_decoy
|
MK14
|
Decoy
| 0
| -6.13134
| -5.27
| -1.32
| -2.775037
| 164,708
|
CC1=C(C(=O)OCc2ccccc2)[C@@H](c2ccc(O)cc2)n2ncnc2N1
|
C00950567_decoy
|
MK14
|
Decoy
| 0
| -5.57785
| -5.45
| -3.7
| -3.157604
| 182,253
|
COc1ccc(OC)c([C@@H]2Oc3ccccc3C3=C2[C@@H](c2ccc(C)cc2)N2NC(SC)=NC2=[NH+]3)c1
|
C09345281_decoy
|
MK14
|
Decoy
| 0
| -5.94502
| -6.33
| -2.28
| -3.514622
| 187,843
|
Cc1ccc(N2C(=O)NC([O-])=C3C2=NC(=O)[C@]3(NC(=O)c2cccc(C(F)(F)F)c2)C(F)(F)F)cc1
|
C01876431_decoy
|
WEE1
|
Decoy
| 0
| -5.76978
| -6.57
| -2.09
| -4.146262
| 115,481
|
CC(C)COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccc3c(c2)OCO3)cc1
|
C20885412_decoy
|
WEE1
|
Decoy
| 0
| -9.49041
| -4.56
| -2.95
| -5.172342
| 116,812
|
CCCN(CCC)S(=O)(=O)c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@H](c1ccccc1OCc1ccccc1)N2
|
C14476549_decoy
|
MK14
|
Decoy
| 0
| -7.33755
| -5.1
| -4.57
| -3.647338
| 175,726
|
Cc1ccc([C@H]2C(C#N)=C(N)Oc3[nH]nc(-c4ccc(Br)cc4)c32)o1
|
C00987204_decoy2
|
MK14
|
Decoy
| 0
| -5.66616
| -4.76
| null | -2.595023
| 177,010
|
COc1ccccc1CC[NH2+]C[C@H]1C(=O)O[C@@H]2CC3=CCC[C@@H](C)[C@@]3(C)[C@@H](O)[C@@H]21
|
C04028539_decoy
|
MK14
|
Decoy
| 0
| -7.99105
| -3.72
| -3.36
| -3.209657
| 158,373
|
CCC/C=C/[C@@H](C(=O)NC1CCCCC1)N(C)C(=O)[C@@H]1C[C@@H]2C[C@H]([C@H]1C)C2(C)C
|
C36525621_decoy
|
MK14
|
Decoy
| 0
| -6.27387
| -4.19
| -3.35
| -2.754474
| 189,648
|
CC(C)c1cccc(NC(=O)CN2C(=O)N[C@]3(CCCC[C@@H]3C)C2=O)c1
|
C14093606_decoy
|
MK14
|
Decoy
| 0
| -7.46868
| -7.03
| -1.27
| -4.169508
| 161,385
|
C=C(C)[C@H]1CC=C(C)/C(=N/NC(=O)c2ccccc2Br)C1
|
C14017990_decoy
|
MK14
|
Decoy
| 0
| -8.12681
| -4.05
| -1.95
| -3.401329
| 158,018
|
CC(C)Oc1ccc(/C=C\C(=O)N2CCCCCC2)cc1N
|
C57898429_decoy
|
MK14
|
Decoy
| 0
| -6.9396
| -4.16
| -2.33
| -4.008614
| 184,217
|
C[C@H](Nc1cccc2cccnc12)c1ccc(Br)s1
|
C38001645_decoy
|
MK14
|
Decoy
| 0
| -8.52453
| -7.2
| -1.81
| -7.667889
| 171,096
|
C#CCC[C@H](O)C#CC1CC1
|
C39049634_decoy
|
MK14
|
Decoy
| 0
| -7.1628
| -4.63
| -2.15
| -5.328574
| 170,248
|
COC[C@@H](C)NC(=O)c1c(C)noc1-c1cccc(C(F)(F)F)c1
|
C22349107_decoy
|
CXCR4
|
Decoy
| 0
| -6.21669
| -7.52
| -2.51
| -7.435452
| 84,407
|
O=C(CCC1=c2ccccc2=[NH+]C1)NCc1ccc(N2CCOCC2)[nH+]c1
|
C63072947_decoy
|
CXCR4
|
Decoy
| 0
| -7.24559
| -8.97
| -1.32
| -7.067014
| 85,519
|
Cc1ccccc1NC(=O)CSCc1nc2sc3c(c2c(=O)[nH]1)CCC3
|
C19213102_decoy
|
MK14
|
Decoy
| 0
| -7.6961
| -0.96
| -4.1
| -2.685515
| 169,343
|
Cc1ccc(C2=C/C(=C\c3cccc([N+](=O)[O-])c3)C(=O)O2)cc1
|
C06798037_decoy
|
MK14
|
Decoy
| 0
| -5.44592
| -4.91
| -0.02
| -2.658154
| 188,488
|
CC1=C(C(=O)OCC(C)C)[C@H](c2ccc(NC(=O)C34CC5CC(CC(C5)C3)C4)cc2)NC(=S)N1C
|
C35352454_decoy
|
WEE1
|
Decoy
| 0
| -8.34366
| -8.36
| -3.42
| -7.738018
| 116,823
|
Cc1cc2c(c3oc([C@@](O)(CO)[C@H]4CO4)cc(=O)c13)C(=O)c1c(O)cccc1C2=O
|
C05836018_decoy
|
MK14
|
Decoy
| 0
| -10.3705
| -5.84
| -1.35
| -4.388609
| 162,924
|
CC(C)(C)[C@H]1CCc2sc(C(=O)NNC(=O)C3CCN(C(=O)c4cccs4)CC3)cc2C1
|
C23296591_decoy
|
WEE1
|
Decoy
| 0
| -10.7938
| -9.46
| -1.86
| -9.241973
| 115,177
|
CC[C@@H](C)[C@@H](NC(=O)c1csc(-c2ccc3c(c2)OCCO3)n1)C(N)=O
|
C66755031_decoy
|
MK14
|
Decoy
| 0
| -6.88374
| -5.29
| -0.03
| -3.24117
| 190,566
|
NS(=O)(=O)c1cccc(S(=O)(=O)NNC(=O)CC23CC4CC(CC(C4)C2)C3)c1
|
C22410240_decoy
|
MK14
|
Decoy
| 0
| -8.17848
| -4.89
| -5.31
| -4.078554
| 190,684
|
Cc1ccc2cc([C@@H](c3nnnn3C[C@@H]3CCCO3)[NH+](Cc3ccccc3)Cc3ccco3)c(=O)[nH]c2c1
|
C06409882_decoy
|
MK14
|
Decoy
| 0
| -6.68933
| -5.14
| -3.25
| -3.743977
| 181,543
|
Cc1cc2oc3c(c(=O)c2cc1C)[C@@H](c1ccc(Cl)cc1)N(CCC[NH+](C)C)C3=O
|
C10233144_decoy
|
CXCR4
|
Decoy
| 0
| -8.74098
| -5.29
| -3.91
| -5.416937
| 85,741
|
CNC(=O)/C(=C\c1ccc(Cl)cc1)NC(=O)c1ccc([N+](=O)[O-])cc1
|
C05165766_decoy
|
MK14
|
Decoy
| 0
| -6.52022
| -5.71
| -1.3
| -3.562837
| 182,223
|
O=S(=O)(c1cccc(F)c1F)N1CCC[C@H]1c1cccc2c1OCCO2
|
C66937690_decoy
|
MK14
|
Decoy
| 0
| -5.69619
| -5.32
| -1.43
| -3.472862
| 192,121
|
C[C@@H](Sc1nc(N)c2c3c(sc2n1)CCCC3)C(=O)NCc1ccc2c(c1)OCO2
|
C23590668_decoy
|
MK14
|
Decoy
| 0
| -8.40366
| -5.77
| -1.11
| -3.948957
| 190,448
|
COc1cc(/C=N/NC2=[NH+][C@H]3[NH+]=c4ccc(C)cc4=C3N=N2)ccc1O
|
C39699905_decoy
|
MK14
|
Decoy
| 0
| -5.1304
| -5.87
| -1.27
| -2.952521
| 161,236
|
Cn1c(=S)n(C[NH+]2C[C@H]3CC[C@@H]2C3)c2ccccc21
|
C48638164_decoy
|
MK14
|
Decoy
| 0
| -6.87723
| -4.01
| -2.02
| -2.641922
| 158,537
|
Cc1cc(Br)ccc1NC(=O)CN(C)C(=O)CN1C(=O)N[C@@]2(CCc3ccccc32)C1=O
|
C35982503_decoy
|
MK14
|
Decoy
| 0
| -5.70356
| -6.67
| -1.52
| -3.64353
| 191,148
|
CC(=O)O/N=C1/S/C(=N\c2ccc(Cl)cc2)C2=C1N(C)CC2
|
C05840643_decoy
|
MK14
|
Decoy
| 0
| -7.7622
| -4.63
| -0.9
| -3.961802
| 185,733
|
O=C1Nc2cc(Cl)ccc2/C1=C\c1ccc(OC(F)F)cc1
|
C20786922_decoy
|
MK14
|
Decoy
| 0
| -6.79481
| -2.23
| -1.22
| -2.2804
| 173,442
|
COc1ccc2[nH]c3c(=O)n(CCCCC(=O)Nc4cc(C)cc(C)c4)c(=S)[nH]c3c2c1
|
C20331306_decoy
|
MK14
|
Decoy
| 0
| -8.1093
| -5.79
| -2.38
| -5.418678
| 193,135
|
O=C(CSc1c[nH]c2ccccc12)N1N=C(c2cccs2)C[C@H]1c1ccc(F)cc1
|
C08883253_decoy
|
MK14
|
Decoy
| 0
| -6.53
| -5.35
| -1.7
| -3.372869
| 185,179
|
Cc1ccc([C@@H]2Oc3ccc(Cl)cc3C3=C2[C@@H](c2ccc(Br)cc2)N2NC=NC2=N3)cc1
|
C02248966_decoy
|
MK14
|
Decoy
| 0
| -7.8451
| -5.15
| -2.53
| -3.884481
| 173,007
|
CCOc1cc(/C=N\NC(=O)CSc2nnc(N)s2)cc(Br)c1O
|
C40947163_decoy
|
MK14
|
Decoy
| 0
| -7.97509
| -4.39
| -1.24
| -3.40864
| 190,657
|
OCC[C@H]1CN(C[C@@H]2C=NN=C2C2CCCCC2)CC[NH+]1Cc1ccsc1
|
C39518267_decoy
|
MK14
|
Decoy
| 0
| -8.11926
| -4.43
| -4.21
| -3.155261
| 160,641
|
Cc1cccc2nc(CCSc3nc4ccccc4[nH]3)c(Br)n12
|
C28465735_decoy
|
MK14
|
Decoy
| 0
| -7.15785
| -4.91
| -1.45
| -3.381428
| 176,350
|
CC[NH+]1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)c2C(=O)OC)C1
|
C08793081_decoy
|
MK14
|
Decoy
| 0
| -8.70269
| -4.98
| -3.63
| -4.057571
| 183,124
|
CC(C)(C)c1ccc(/C=C/C(=O)Oc2ccc3c(c2)OC(N)=C(C#N)[C@H]3c2ccc(C(C)(C)C)cc2)cc1
|
C38649752_decoy
|
MK14
|
Decoy
| 0
| -8.18689
| -5.89
| -1.38
| -4.81111
| 187,695
|
CCn1c([C@@H](C)NC(=O)N2CCO[C@H](c3cccc(F)c3)C2)nc2ccccc21
|
C67066600_decoy
|
MK14
|
Decoy
| 0
| -6.71106
| -5.03
| -2.29
| -3.661035
| 189,870
|
COC(=O)c1c(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2cccs2)sc2c1CC(C)(C)[NH2+]C2(C)C
|
C09505395_decoy
|
WEE1
|
Decoy
| 0
| -9.90457
| -8.56
| -2.85
| -10.754956
| 111,655
|
CCOc1ccc([C@@H](O)CCC(=O)N/N=C/c2cc(C)n(-c3ccc(Br)cc3F)c2C)cc1
|
C58894498_decoy
|
MK14
|
Decoy
| 0
| -7.90941
| -5.23
| -4.08
| -4.106663
| 164,520
|
COCc1ccc(CN2CCC3=c4ccccc4=[NH+][C@H]3[C@@H]2c2ccccc2C)o1
|
C64103088_decoy
|
MK14
|
Decoy
| 0
| -5.74011
| -4.71
| -2.16
| -2.929979
| 161,116
|
N#Cc1c(NC(=O)C(=O)NCCC[NH+]2CCCCCC2)sc2c1CCCC2
|
C47964350_decoy
|
MK14
|
Decoy
| 0
| -7.55328
| -4.85
| -2.26
| -4.052344
| 158,349
|
Cc1cccc2c(-c3ccccc3)c(-c3ccccc3)n(CCC(=O)N/N=C/c3ccccc3O)c12
|
C39983664_decoy
|
MK14
|
Decoy
| 0
| -5.75398
| -6.12
| -3.08
| -3.591216
| 187,711
|
CC[NH2+][C@@H](c1ccc(Br)cc1C)c1cc(Br)ccc1Br
|
C36830082_decoy
|
MK14
|
Decoy
| 0
| -7.19439
| -3.95
| -3.74
| -2.965565
| 187,900
|
CC[C@H]1CC[C@@H](C[NH3+])[C@H]([NH+]2CCN(CC(F)(F)F)CC2)C1
|
C61940920_decoy
|
CXCR4
|
Decoy
| 0
| -7.58665
| -4.67
| -0.34
| -4.699107
| 83,027
|
CCN(CC)c1ccc(/C=N/NC(=O)c2ccccc2NS(=O)(=O)c2cccs2)c(O)c1
|
C06130864_decoy
|
MK14
|
Decoy
| 0
| -6.6993
| -5.31
| -3.89
| -3.618556
| 186,673
|
C=CCNC(=O)N1CCCN(C2=Nc3cc(C(F)(F)F)ccc3Oc3ccc(C)cc32)CC1
|
C34814453_decoy
|
MK14
|
Decoy
| 0
| -7.57804
| -5.81
| -1.05
| -4.58351
| 193,499
|
O[C@H]1CCCC[C@H]1[NH+]1CCC(CCC2CC[NH+]([C@@H]3CCCC[C@@H]3O)CC2)CC1
|
C28235428_decoy
|
CXCR4
|
Decoy
| 0
| -9.36157
| -8.94
| -3.5
| -4.048632
| 82,737
|
N#CC1=C(N)NC(SCC(=O)c2ccc(-c3ccccc3)cc2)=C(C#N)C12CCCCC2
|
C39335203_decoy
|
MK14
|
Decoy
| 0
| -8.18976
| -6.11
| -1.31
| -4.136835
| 171,252
|
COc1cc([C@H]2C(C#N)=C(N)Oc3[nH]nc(C(C)(C)C)c32)ccc1O
|
C05685919_decoy
|
MK14
|
Decoy
| 0
| -5.67446
| -5.38
| -1.78
| -2.914748
| 182,449
|
CCN1C[C@@H](C[NH+](C)CC(=O)NN2C(=O)N[C@](C)(CCc3ccccc3)C2=O)Oc2ccccc21
|
C45569558_decoy
|
MK14
|
Decoy
| 0
| -7.57723
| -5.75
| -2.43
| -5.240635
| 167,963
|
O=C(Cc1ccccc1F)NNC(=O)c1ccc(-c2ccccc2Cl)o1
|
C66784245_decoy
|
MK14
|
Decoy
| 0
| -8.24841
| -5.29
| -1.85
| -4.156814
| 178,021
|
COc1cccc2cc(/C(O)=C3\C(=O)C(=O)N(CCC[NH+](C)C)[C@H]3c3cccc(Br)c3)oc12
|
C09070736_decoy
|
MK14
|
Decoy
| 0
| -6.67321
| -5.21
| -2.32
| -3.517615
| 162,444
|
Cc1ccccc1OC[C@@H](C)NC(=O)C(=O)N1c2ccccc2NC(=O)C[C@@H]1C
|
C67425537_decoy
|
MK14
|
Decoy
| 0
| -4.88401
| -5.56
| -3.5
| -3.226916
| 182,371
|
CCC1(CC)Cc2ccccc2-c2nc3n(C)nc(SCC(=O)Nc4ccc(C)cc4)n3c(=O)c21
|
C15839441_decoy
|
MK14
|
Decoy
| 0
| -7.76532
| -6.64
| -1.33
| -4.884582
| 189,788
|
C[C@@H]1CCCC[C@H]1[NH2+]Cc1cc(Br)c2c(c1)OCCO2
|
C37324763_decoy
|
MK14
|
Decoy
| 0
| -8.62243
| -1.51
| -3.16
| -2.845146
| 165,944
|
Cc1cc(C)c(NC(=O)CNC(=O)CN2C(=O)N[C@]3(CCCC[C@@H]3C)C2=O)c(C)c1
|
C04308665_decoy
|
MK14
|
Decoy
| 0
| -6.07992
| -5.34
| -2.31
| -3.144427
| 181,723
|
N#CC1=C(N)N(c2nnc(SCc3ccccc3Cl)s2)C2=C(C(=O)CCC2)[C@H]1c1ccccc1
|
C12376102_decoy
|
WEE1
|
Decoy
| 0
| -9.88248
| -6.07
| -1.6
| -6.141935
| 116,915
|
C[C@H]1CCCC[C@H]1N(C)C(=O)C1(C#N)CCCCCC1
|
C44767131_decoy
|
MK14
|
Decoy
| 0
| -4.87486
| -4.1
| -1.73
| -2.281333
| 170,006
|
CC[C@H](NC(=O)Nc1ccccc1S[C@H](C)CC#N)c1cccs1
|
C66956145_decoy
|
MK14
|
Decoy
| 0
| -9.45871
| -4.54
| -1.56
| -5.41389
| 178,117
|
O=C(N[C@H]1CCCC[C@@H]1NC(=O)c1csc(COc2ccccc2F)n1)NC12CC3CC(CC(C3)C1)C2
|
C34906387_decoy
|
WEE1
|
Decoy
| 0
| -10.4891
| -8.27
| -4.7
| -6.58645
| 115,336
|
C[C@@H]1CCC[NH+]([C@@H](C)CNC(=O)N2CCN(c3ccccc3O)CC2)C1
|
C46367481_decoy
|
MK14
|
Decoy
| 0
| -8.597
| -5.73
| -1.55
| -4.860364
| 161,352
|
O=c1oc2ccc(Cl)cc2n1CN1CCO[C@H](c2ccc(F)cc2)C1
|
C45327109_decoy
|
MK14
|
Decoy
| 0
| -8.24649
| -5.82
| -2.97
| -4.280155
| 191,399
|
C=C(C)CNC(=S)NNc1nc2c(c(=O)n1-c1ccccc1C)C1(CCCCC1)Cc1ccccc1-2
|
C02299483_decoy
|
MK14
|
Decoy
| 0
| -7.12524
| -5.94
| -3.25
| -3.633732
| 159,225
|
CC(C)(C)[C@H](Br)c1ccc2[nH]c(=O)oc2c1
|
C42352589_decoy
|
MK14
|
Decoy
| 0
| -6.87733
| -4.41
| -0.92
| -2.731472
| 185,803
|
CCCN1C(=O)[C@]2(CC(=O)Nc3c2sc(C(=O)[O-])c3-c2ccccc2)c2cc(Cl)ccc21
|
C36357850_decoy
|
MK14
|
Decoy
| 0
| -7.47344
| -6.12
| -1.57
| -3.723158
| 160,413
|
CCOC(=O)N[C@@H]1CCCN(S(=O)(=O)c2sccc2Br)C1
|
C48445148_decoy
|
MK14
|
Decoy
| 0
| -8.49372
| -7.98
| -2.05
| -8.192499
| 190,905
|
CCn1c2ccccc2c2cc([C@H]3Nc4ccc(S(=O)(=O)NC5CCCCC5)cc4[C@@H]4C=CC[C@@H]34)ccc21
|
C20684067_decoy
|
MK14
|
Decoy
| 0
| -9.93439
| -5.99
| -4.38
| -4.419501
| 187,686
|
CC[NH+]1CCN([C@H](c2ccc(C(C)C)cc2)c2c(NC(=O)c3ccco3)sc3c2CCCC3)CC1
|
C38546597_decoy
|
MK14
|
Decoy
| 0
| -6.8359
| -6.31
| -2.43
| -4.060232
| 161,556
|
Cc1ccc(CN2C(=O)c3sccc3N[C@@H]2SCC2[NH+]=c3ccccc3=[NH+]2)cc1
|
C63709740_decoy
|
CXCR4
|
Decoy
| 0
| -9.17999
| -7.79
| -2.95
| -3.660819
| 83,528
|
NS(=O)(=O)c1ccc(/[NH+]=c2\oc3ccc(Cl)cc3cc2C(=O)Nc2ccc(Cl)cc2)cc1
|
C59170529_decoy
|
WEE1
|
Decoy
| 0
| -10.8029
| -6.09
| -3.85
| -6.426079
| 115,838
|
Cc1ccc(-c2cc(C(=O)NN)c3ccc(Cl)c(C)c3n2)o1
|
C02568583_decoy
|
MK14
|
Decoy
| 0
| -5.96457
| -4.62
| -0.58
| -2.726135
| 159,127
|
C[C@@H](C(=O)Nc1c(Cl)cc(N)cc1Cl)[NH+](C)[C@@H](C)C1CC1
|
C36783013_decoy
|
MK14
|
Decoy
| 0
| -6.04363
| -4.19
| -1.6
| -3.078028
| 167,580
|
[NH3+][C@@H](c1cn[nH]c1)c1cc2c(cc1Br)OCCCO2
|
C62776028_decoy
|
CXCR4
|
Decoy
| 0
| -7.79045
| -6.41
| -1.53
| -6.176724
| 84,631
|
O=C(N/N=C/c1ccc(Br)s1)C(O)(c1ccccc1)c1ccccc1
|
C00977691_decoy
|
MK14
|
Decoy
| 0
| -8.8926
| -4.89
| -1.44
| -4.327598
| 169,732
|
N#C/C(=C\c1ccc(O)cc1)C(=O)Nc1ccc2c(c1)CCCC2
|
C41688986_decoy
|
MK14
|
Decoy
| 0
| -8.30102
| -5.78
| -0.96
| -4.108003
| 184,202
|
COc1nc2ccccc2cc1[C@@H]1CC(=O)NC2=NN=C(C3CCC3)[C@H]21
|
C65404265_decoy
|
MK14
|
Decoy
| 0
| -5.5518
| -5.04
| -0.66
| -2.856141
| 171,312
|
CCCCN1C(=O)[C@@H]2[C@@H](C1=O)[C@](Cc1ccc(O)cc1)(C(=O)[O-])[NH2+][C@H]2c1cccc2ccccc12
|
C33551529_decoy
|
MK14
|
Decoy
| 0
| -7.89742
| -6.54
| -4.78
| -4.122706
| 179,194
|
CN1CCc2cc([C@H](CNC(=O)CC(c3ccccc3)c3ccccc3)[NH+]3CCCCC3)ccc21
|
C38671530_decoy
|
MK14
|
Decoy
| 0
| -8.89848
| -5.71
| -3.56
| -4.556466
| 166,954
|
O=S(=O)(NC1CCCCC1)c1ccc2c(c1)[C@H]1C=CC[C@@H]1[C@@H](c1ccccc1Cl)N2
|
C14465798_decoy
|
MK14
|
Decoy
| 0
| -9.45085
| -5.67
| -0.97
| -4.467084
| 169,187
|
O=[N+]([O-])c1ccc(F)c(F)c1NCc1ccc(Br)s1
|
C53163544_decoy
|
MK14
|
Decoy
| 0
| -6.81651
| -6.7
| -1.85
| -6.80677
| 185,608
|
CCCOc1ccc([C@@H]2[NH2+][C@](Cc3ccc(O)cc3)(C(=O)[O-])[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]32)cc1
|
C33869227_decoy
|
MK14
|
Decoy
| 0
| -8.00931
| -5.34
| -4.42
| -4.955247
| 192,006
|
C[C@@H](Oc1ccc([N+](=O)[O-])cc1)C(=O)NNC(=O)COc1ccc(C(C)(C)C)cc1Br
|
C14038058_decoy
|
MK14
|
Decoy
| 0
| -6.61659
| -6.03
| -3.68
| -3.805044
| 163,330
|
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