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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
⌀ |
|---|---|---|---|---|---|---|---|---|---|
[NH3+]CC[C@@H]1CN(S(=O)(=O)C2CCCCC2)c2ccccc21
|
C63128291_decoy
|
MK14
|
Decoy
| 0
| -7.59561
| -5.91
| -1.18
| -4.587562
| 158,869
|
COc1ccc([C@@H]2CC(c3cccs3)=NN2C(=O)Cn2cnc3c(cnn3CCO)c2=O)cc1
|
C10188025_decoy
|
MK14
|
Decoy
| 0
| -7.35799
| -6.29
| -2.05
| -4.911888
| 193,087
|
COC(=O)c1c(NC(=O)C[NH+]2CC[C@@]3(O)CCCC[C@@H]3[C@@H]2c2ccccc2OC)sc(C)c1C
|
C08682519_decoy
|
MK14
|
Decoy
| 0
| -6.52689
| -4.89
| -2.23
| -3.33807
| 170,697
|
Cc1ccc2c(c1)=[NH+][C@@H](C1=C(N)N(c3ccc(Cl)c(Cl)c3)CC1=O)[NH+]=2
|
C38819059_decoy
|
MK14
|
Decoy
| 0
| -6.83646
| -6.36
| -0.32
| -3.866637
| 159,783
|
O=C(CSc1ccc(-c2ccco2)nn1)Nc1cc(Cl)ccc1Cl
|
C05442289_decoy
|
MK14
|
Decoy
| 0
| -6.76902
| -4.89
| -3.16
| -3.891195
| 190,727
|
Cc1ccc([C@H]2SCCN2C(=O)Nc2ccc(Cl)cc2Cl)c(C)c1
|
C00692147_decoy
|
MK14
|
Decoy
| 0
| -7.3326
| -4.54
| -2.67
| -3.182659
| 159,923
|
C[NH+]1CCN(C(=O)c2coc(C[NH+](Cc3ccc(F)cc3)Cc3ccc(F)cc3F)n2)CC1
|
C36072435_decoy
|
CXCR4
|
Decoy
| 0
| -8.7852
| -8.65
| -2.15
| -9.329914
| 84,897
|
C[C@H](NC(=O)[C@@H](CCC(N)=O)NS(=O)(=O)c1ccc2ccccc2c1)c1ccccc1Cl
|
C09387030_decoy
|
MK14
|
Decoy
| 0
| -7.79818
| -5.9
| -2.96
| -4.683234
| 191,927
|
COc1ccc(OC)c(C[NH+]2CCCn3cccc3[C@H]2c2ccccc2C)c1
|
C40410214_decoy
|
MK14
|
Decoy
| 0
| -5.62692
| -4.95
| -4.06
| -3.042306
| 161,105
|
C[C@]12C=C[C@]3(O1)[C@H](C(=O)N(C[C@@H]1CCCO1)[C@@H]3C(=O)NC1CCCCC1)[C@@H]2C(=O)NC1CCCCC1
|
C12642171_decoy
|
WEE1
|
Decoy
| 0
| -9.12476
| -6.11
| -2.14
| -5.618789
| 116,310
|
CN1CCN(CCCn2c3ccc(O)cc3c3c4c(c(-c5ccccc5)cc32)C(=O)NC4=O)CC1
|
CHEMBL453347_active
|
WEE1
|
Active
| 1
| -10.8326
| -12.29
| 0.43
| -14.84883
| 110,897
|
Cc1cc(NCc2ccc(Cl)s2)ccc1NS(C)(=O)=O
|
C37129576_decoy
|
MK14
|
Decoy
| 0
| -7.79054
| -4.56
| -1.65
| -3.485129
| 177,892
|
CC(/C=C/c1ccccc1)=N\NC(=O)c1cc(Br)cc(Br)c1N
|
C19800814_decoy
|
WEE1
|
Decoy
| 0
| -8.63337
| -5.73
| -1.49
| -5.774525
| 114,772
|
COc1ccc2c(c1)=C1CCN[C@H](c3ccc(OC)c(COc4ccc([N+](=O)[O-])c(C)c4)c3)[C@H]1[NH+]=2
|
C63349875_decoy
|
MK14
|
Decoy
| 0
| -7.63988
| -5.37
| -3.04
| -4.457552
| 162,709
|
O=S(=O)(/N=C1\N=c2ccccc2=[NH+][C@@H]1Nc1ccccc1Br)c1cccc(Cl)c1
|
C38966040_decoy
|
MK14
|
Decoy
| 0
| -6.75742
| -4.9
| -3.02
| -3.048556
| 170,561
|
Cc1ccc(NC(=O)CCNC(=O)NCc2c(C)cc(C)[nH]c2=O)c(Cl)c1
|
C67386448_decoy
|
MK14
|
Decoy
| 0
| -6.95424
| -7.63
| -1.44
| -5.477936
| 180,221
|
Cc1cccc(C)c1NC(=O)CN(C)C(=O)C[NH+]1CC2(CCCC2)c2cc3c(cc2[C@H]1C)OCCO3
|
C11286290_decoy
|
MK14
|
Decoy
| 0
| -6.15089
| -6.53
| -2.36
| -3.535916
| 191,878
|
O=C(NCc1ccccc1)[C@@H]1[C@@H]2C=C[C@@]3(CN(CCC4=c5ccccc5=[NH+]C4)C(=O)[C@@H]13)O2
|
C64380729_decoy
|
MK14
|
Decoy
| 0
| -8.8451
| -5.92
| -1.76
| -5.033558
| 158,321
|
CCCOc1c(Cl)cc(C(=O)Oc2ccc3c(c2)OC(N)=C(C#N)[C@@H]3c2ccc(F)cc2)cc1Cl
|
C38688065_decoy
|
MK14
|
Decoy
| 0
| -7.51693
| -5.47
| -3.84
| -4.01106
| 180,911
|
CCc1cccc2c([C@H](CC(=O)N(CC[NH+](C)C)Cc3ccccc3)c3ccc(Cl)c(Cl)c3)c[nH]c12
|
C35556359_decoy
|
MK14
|
Decoy
| 0
| -6.8728
| -4.73
| -1.43
| -3.775597
| 175,795
|
CCCOc1ccc(Br)cc1C(=O)NNC(=O)COc1ccc(Br)cc1C
|
C14652776_decoy
|
WEE1
|
Decoy
| 0
| -9.02817
| -7.39
| -1.88
| -7.349886
| 113,817
|
CCOc1ccccc1NC(=O)C(=O)N[C@@H](C)[C@@H](c1cccs1)N1CC[NH+](Cc2ccccc2)CC1
|
C38596951_decoy
|
WEE1
|
Decoy
| 0
| -7.77743
| -7.76
| -3.28
| -8.859187
| 113,915
|
N[C@H](c1cc2[nH]c(=O)[nH]c2cc1Br)c1c(F)cccc1F
|
C52094423_decoy
|
MK14
|
Decoy
| 0
| -5.41687
| -4.63
| -1.09
| -2.486432
| 171,204
|
CS(=O)(=O)c1ccccc1N1CCCC[C@H]1[C@@H]1CCC[NH2+]1
|
C63190813_decoy
|
MK14
|
Decoy
| 0
| -5.83439
| -6.35
| -1.29
| -3.406979
| 171,468
|
COc1cc(-c2cccc(N)[nH+]2)c(OC)cc1OCC[NH+](C)C
|
C28377081_decoy
|
CXCR4
|
Decoy
| 0
| -8.06804
| -6.61
| -3.53
| -7.654418
| 83,716
|
C=CCc1cc(C[NH+](CCO)Cc2cc(CC=C)cc(OC)c2O)c(O)c(OC)c1
|
C01764895_decoy
|
MK14
|
Decoy
| 0
| -9.60074
| -4.04
| -1.48
| -5.218837
| 183,373
|
Nc1ccc2sc(C(=O)NC(C3CC3)C3CC3)cc2c1
|
C49234297_decoy
|
MK14
|
Decoy
| 0
| -7.85698
| -4
| -0.77
| -3.514411
| 172,356
|
CC(C)CCNC(=O)NNC(=O)C[C@H]1Sc2ccc(Cl)cc2NC1=O
|
C65135665_decoy
|
MK14
|
Decoy
| 0
| -8.10298
| -5.93
| -0.93
| -5.442604
| 180,164
|
COc1ccc([C@@H](CNC(=S)c2ccc(OCc3ccccc3)c(OC)c2)C2=c3ccccc3=[NH+]C2)cc1
|
C63234366_decoy
|
MK14
|
Decoy
| 0
| -7.19761
| -5.32
| -2.64
| -3.719098
| 180,717
|
O=C(Nc1ccc(F)cc1)N(Cc1cccs1)Cc1cc2cc3c(cc2[nH]c1=O)OCO3
|
C12710873_decoy
|
WEE1
|
Decoy
| 0
| -6.53493
| -9.03
| -2.01
| -6.426984
| 113,267
|
O=C(CC(=O)N/N=C/c1ccc(Br)cc1)N/N=C/c1ccc(Br)cc1
|
C03173474_decoy
|
MK14
|
Decoy
| 0
| -8.36504
| -3.36
| -1.72
| -3.900223
| 178,415
|
O=C(CSc1n[nH]c(N/N=C/c2cccc3ccccc23)n1)Nc1ccc(C(F)(F)F)cc1
|
C20905309_decoy
|
WEE1
|
Decoy
| 0
| -8.79533
| -7.44
| -2.3
| -6.309093
| 114,384
|
Cc1ccc(S(=O)(=O)N/[NH+]=c2\oc3ccc([N+](=O)[O-])cc3cc2C(=O)Nc2ccccc2C)cc1
|
C59170464_decoy
|
WEE1
|
Decoy
| 0
| -9.24668
| -10.68
| -2.85
| -9.809851
| 115,837
|
O=C(NCC(c1ccccc1)c1ccccc1)[C@@H]1CSC[C@@H](c2ccc(-c3ccccc3)cc2)[NH2+]1
|
C44169829_decoy
|
MK14
|
Decoy
| 0
| -8.69474
| -5.19
| -1.8
| -4.019128
| 191,810
|
CCn1c2ccccc2c2cc([C@@H]3NC(=O)N[C@@](O)(C(F)(F)F)[C@@H]3C(=O)c3cccs3)ccc21
|
C12524525_decoy
|
MK14
|
Decoy
| 0
| -8.02532
| -5.67
| -2.36
| -4.038129
| 168,837
|
CC1(C)CC(=O)C2=C(C1)N(c1cccc([N+](=O)[O-])c1)C(N)=C(C#N)[C@H]2c1ccccc1Cl
|
C09245420_decoy
|
MK14
|
Decoy
| 0
| -6.17913
| -4.9
| -1.52
| -2.894263
| 182,333
|
Nc1c(C(=O)Nc2ccccc2OC(F)(F)F)sc2nc3c(cc12)CCCCC3
|
C00663242_decoy
|
WEE1
|
Decoy
| 0
| -9.02685
| -6.05
| -1.63
| -6.704798
| 114,759
|
O=[N+]([O-])c1ccc(CCSc2nnc3c(Cl)cc(Cl)cn23)cc1
|
C42129735_decoy
|
MK14
|
Decoy
| 0
| -6.4862
| -4.96
| -2.49
| -3.428446
| 193,261
|
O=C(NC1CC1)c1ccc(Cl)c(Nc2nncc3c2cnn3-c2c(F)cccc2F)c1
|
CHEMBL1082158_active
|
MK14
|
Active
| 1
| -10.6859
| -8.56
| -2.04
| -7.003848
| 157,295
|
Cc1ccc(C(=O)c2ccc(OCC(N)=O)cc2)cc1C
|
C41440643_decoy
|
CXCR4
|
Decoy
| 0
| -6.75995
| -7.56
| -0.68
| -6.111909
| 83,460
|
C[C@H]1O[C@@H](c2ccccc2)N/C1=C\C(=O)NC[C@@H](C1=c2ccccc2=[NH+]C1)c1ccccc1
|
C64353844_decoy
|
MK14
|
Decoy
| 0
| -6.09987
| -4.76
| -3.44
| -3.785561
| 177,271
|
N/C(=N/OCc1coc(-c2cccc(F)c2)n1)c1ccccc1C[NH+]1CCCCC1
|
C58085033_decoy
|
MK14
|
Decoy
| 0
| -5.13113
| -4.63
| -1.49
| -2.957297
| 192,511
|
COc1cccc(C(=O)OCC(=O)N2c3ccccc3NC(=O)C[C@H]2C(F)(F)F)c1O
|
C29120560_decoy
|
MK14
|
Decoy
| 0
| -7.63089
| -8.61
| -1.86
| -13.105085
| 163,013
|
COC(=O)CNC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)OCc1ccccc1
|
C02188052_decoy
|
MK14
|
Decoy
| 0
| -7.94104
| -5.59
| -3.58
| -5.534403
| 182,923
|
Cc1cc(C)cc(N[C@@H]2[NH+]=c3ccccc3=[NH+]/C2=N\S(=O)(=O)c2cccs2)c1
|
C39980006_decoy
|
MK14
|
Decoy
| 0
| -7.75879
| -4.84
| -3.28
| -3.33182
| 162,103
|
Cc1ccc(C)c(N(CC(=O)N[C@@H](C)c2ccc(N3CCC[C@H](C)C3)cc2)S(C)(=O)=O)c1
|
C36109051_decoy
|
MK14
|
Decoy
| 0
| -7.65922
| -6.39
| -2.99
| -4.182332
| 166,256
|
Cc1c(C(=O)Nc2cc(C(N)=O)ccc2N2CCCCC2)oc2c(F)cccc12
|
C23009431_decoy
|
WEE1
|
Decoy
| 0
| -9.07506
| -9.32
| -2.04
| -9.051808
| 115,417
|
CC(C)CSc1nc2c(c(=O)[nH]1)[C@H](c1cccc(Cl)c1Cl)C1=C(CC(C)(C)CC1=O)N2
|
C40476480_decoy
|
MK14
|
Decoy
| 0
| -6.81469
| -5
| -4.13
| -3.700696
| 175,116
|
CCOc1c(Br)cc(C=C2C(C)=C(C#N)c3nc(N)c(C#N)c(C)c32)cc1OC
|
C18270730_decoy
|
MK14
|
Decoy
| 0
| -6.3073
| -4.69
| -1.43
| -2.976435
| 177,091
|
CC(C)(C)c1ccc(OCC(=O)N/N=C/c2cc(O)c(Br)cc2Br)cc1
|
C03038158_decoy
|
MK14
|
Decoy
| 0
| -9.74492
| -5.83
| -1.7
| -5.567641
| 178,222
|
Cc1ccc(NC(=O)C[C@H]2C(=O)Nc3ccccc3N2C(=O)C[NH+](C)C2CCCCC2)cc1
|
C45866104_decoy
|
WEE1
|
Decoy
| 0
| -8.27038
| -7.64
| -2.56
| -7.875495
| 115,744
|
CCc1ccc(Cn2ncc(I)c2N)cc1
|
C43666561_decoy
|
WEE1
|
Decoy
| 0
| -7.123
| -8.31
| -1.38
| -7.101824
| 114,736
|
CCN1CCC[C@H]1C[NH2+]Cc1ccc(OCc2ccc(Cl)cc2Cl)cc1
|
C22935992_decoy
|
MK14
|
Decoy
| 0
| -9.01514
| -4.96
| -2.5
| -4.00932
| 164,455
|
O=C(COC(=O)c1c2c(nc3ccccc13)/C(=C/c1ccco1)CCC2)NC(=O)c1ccc[nH]1
|
C24843609_decoy
|
MK14
|
Decoy
| 0
| -7.0902
| -5.94
| -2.74
| -3.648864
| 183,248
|
N#C/C(=C\c1ccc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)o1)C1[NH+]=c2ccccc2=[NH+]1
|
C39327607_decoy
|
MK14
|
Decoy
| 0
| -7.24561
| -6.41
| -0.23
| -3.858123
| 160,089
|
C[C@H](Cc1cccs1)NC(=O)C[C@@H](C)NC(=O)C1CCCCC1
|
C66303914_decoy
|
MK14
|
Decoy
| 0
| -7.33794
| -5.77
| -4.88
| -3.313582
| 188,268
|
CC(C)CCC(=O)NNC(=O)C(C)(C)c1cccc(Br)c1
|
C66572323_decoy
|
MK14
|
Decoy
| 0
| -6.82135
| -4.36
| -2.72
| -3.365176
| 178,111
|
Cc1ccc(CNc2ncnc(Nc3ncc(C(F)(F)F)cc3Cl)c2[N+](=O)[O-])cc1
|
C40650773_decoy
|
MK14
|
Decoy
| 0
| -6.91035
| -6.92
| -0.89
| -4.786067
| 181,660
|
CC(C)[C@H](NS(=O)(=O)c1cccs1)C(=O)NNC(=O)c1ccc(Cl)cc1
|
C12871868_decoy
|
MK14
|
Decoy
| 0
| -8.42868
| -4.64
| -2.84
| -4.054002
| 173,887
|
CC(=O)/[NH+]=c1/ccc2c(COC(=O)CCCOc3cccc(Br)c3)cc(O)oc-2c1
|
C39478054_decoy
|
MK14
|
Decoy
| 0
| -7.15376
| -6.02
| -2.4
| -4.92723
| 164,859
|
Cc1ccc(CC(=O)N2C[C@@H](C(=O)NCCC3=c4cc(C#N)ccc4=[NH+][C@H]3C)C3(CC[NH2+]CC3)C2)cc1
|
C39674859_decoy
|
MK14
|
Decoy
| 0
| -8.48007
| -6.07
| -3.6
| -4.175702
| 163,541
|
C=CCOc1ccccc1C[NH+]1CCC[C@H](c2ccnc(SCC[NH+]3CCCC3)n2)C1
|
C12149674_decoy
|
MK14
|
Decoy
| 0
| -9.75608
| -5.92
| -1.47
| -6.943177
| 160,079
|
C/C(=N/NC(=O)C[NH+]1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1)c1ccc(C)cc1
|
C19826291_decoy
|
WEE1
|
Decoy
| 0
| -8.3364
| -8.35
| -4.53
| -8.213278
| 116,165
|
O=C(N/N=C\[C@@H]1C=c2ccccc2=[NH+]1)c1ccccc1OCc1ccccc1
|
C39142984_decoy
|
MK14
|
Decoy
| 0
| -6.27407
| -6.23
| -2.8
| -5.527217
| 164,592
|
C[C@@]12CC[C@H]3[C@H](CCC4=CC5(CC[C@]43CO)OCCO5)[C@@H]1CCC21OCCO1
|
C44019378_decoy
|
MK14
|
Decoy
| 0
| -7.29241
| -4.98
| -1.87
| -2.646937
| 174,157
|
CCN(CC)C(=S)SCc1nc(N)c2c3c(sc2n1)C[C@@H](C)CC3
|
C58450509_decoy
|
MK14
|
Decoy
| 0
| -9.45191
| -4.5
| -1.32
| -4.401882
| 169,762
|
COc1ccc([C@@H](Br)c2ccc(OC(F)F)cc2)cc1F
|
C40289743_decoy
|
MK14
|
Decoy
| 0
| -7.02324
| -5.4
| -0.59
| -3.948663
| 174,708
|
CC(C)NC(=O)[C@@H](Cc1ccccc1)N1CC2=C(C1=O)[C@@H](c1ccccc1Cl)NC(=O)N2C
|
C34791599_decoy
|
MK14
|
Decoy
| 0
| -8.50703
| -6.5
| -3.01
| -6.314683
| 192,604
|
CC(C)[C@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)O[C@H](C)C(=O)C1=c2ccccc2=[NH+][C@H]1C
|
C39944800_decoy
|
MK14
|
Decoy
| 0
| -6.78898
| -5.72
| -3.31
| -3.738786
| 180,768
|
CC(C)c1onc(-c2ccc(F)cc2)c1-c1ccnc(N[C@@H](C)c2ccccc2)c1
|
CHEMBL571357_active
|
MK14
|
Active
| 1
| -6.30294
| -5.3
| -1.95
| -3.532041
| 157,418
|
CCOc1ccc([C@@H]2c3c(-c4cc(Cl)c(C)cc4O)n[nH]c3C(=O)N2CCCOC)cc1OCC
|
C39914184_decoy
|
MK14
|
Decoy
| 0
| -6.96014
| -5.06
| -0.67
| -3.710721
| 184,665
|
C[C@H](NC(=O)c1ccc(C2CCCCC2)cc1)c1cccc(S(N)(=O)=O)c1
|
C57898302_decoy
|
WEE1
|
Decoy
| 0
| -9.13469
| -8.15
| -1.37
| -8.20594
| 113,437
|
C[C@]12C=C/C(=N\OCC(=O)NC[C@@H](CC(=O)[O-])c3ccccc3)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O
|
C08789614_decoy
|
WEE1
|
Decoy
| 0
| -7.68885
| -8.34
| -3.95
| -4.677316
| 115,457
|
C[C@@H](c1ccc2ccccc2c1)[NH+](CC(=O)N[C@@H]1CCCCNC1=O)C1CC1
|
C63577746_decoy
|
MK14
|
Decoy
| 0
| -7.31276
| -4.49
| -1.89
| -3.481
| 169,409
|
CC(C)(C)OC(=O)N1CCc2nc(NC(=O)c3ccc4ccccc4n3)sc2C1
|
C26003203_decoy
|
MK14
|
Decoy
| 0
| -8.32629
| -5.43
| -2.57
| -4.030261
| 184,399
|
CC(=O)Nc1cccc(NC(=O)[C@H]2CCCN(c3ccc(-c4cccs4)nn3)C2)c1
|
C22487203_decoy
|
WEE1
|
Decoy
| 0
| -10.2652
| -5.65
| -1.79
| -6.458476
| 113,620
|
O=[N+]([O-])c1cc(Br)ccc1NCc1cccc(Br)c1O
|
C48797062_decoy
|
MK14
|
Decoy
| 0
| -7.56929
| -6.77
| -1.18
| -9.37992
| 176,712
|
CC1CC[NH+]([C@@H](CNC(=O)c2ccccc2N(C)C(=O)C2CC2)C(C)C)CC1
|
C58890554_decoy
|
MK14
|
Decoy
| 0
| -6.77507
| -4.41
| -3.47
| -3.114108
| 160,653
|
Cc1cccc(-n2c(C[C@H]3C(=O)N(C(C)C)c4ccccc43)nc3ccccc3c2=O)c1
|
C64790056_decoy
|
MK14
|
Decoy
| 0
| -7.94623
| -5.77
| -1.81
| -3.744188
| 185,121
|
Cc1cccc(S(=O)(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)NCc2ccc3c(c2)OCO3)c1
|
C13100751_decoy
|
MK14
|
Decoy
| 0
| -6.73767
| -5.84
| -3.24
| -4.593637
| 186,781
|
O=C1C[C@@H](c2cccs2)CC2=C1[C@H](c1cccc(Oc3ccccc3)c1)C1=C(O)N=N[C@H]1N2
|
C39359160_decoy
|
MK14
|
Decoy
| 0
| -7.25804
| -5.82
| -0.85
| -3.540832
| 177,108
|
CC(C)NC(=O)c1ccccc1NC(=O)CN1C(=O)c2cccc3cccc1c23
|
C00802975_decoy
|
MK14
|
Decoy
| 0
| -8.10988
| -6.75
| -3.25
| -4.349039
| 178,022
|
C[C@H]1CC(=O)Nc2ccccc2N1C(=O)CN(C)C(=O)COc1ccc(C(C)(C)C)cc1
|
C12904902_decoy
|
MK14
|
Decoy
| 0
| -7.36336
| -5.43
| -2.66
| -3.639676
| 177,383
|
CCC[C@]1(c2ccccc2)NC(=O)N(CN2CCN([C@H](C)c3nc4ccccc4s3)CC2)C1=O
|
C22934832_decoy
|
MK14
|
Decoy
| 0
| -8.54576
| -5.62
| -2.71
| -4.13798
| 185,939
|
CC(=O)/[NH+]=c1/ccc2c(COC(=O)[C@H](NC(=O)c3ccc(C(C)(C)C)cc3)C(C)C)cc(O)oc-2c1
|
C39642036_decoy
|
MK14
|
Decoy
| 0
| -6.58768
| -4.31
| -1.13
| -3.208003
| 188,304
|
Nn1c(COc2ccccc2F)nnc1SCC(=O)N1CCN(Cc2ccc(Cl)s2)CC1
|
C25446861_decoy
|
MK14
|
Decoy
| 0
| -10.3903
| -7.72
| -3.12
| -8.136374
| 183,899
|
CCCC[NH+](/C=C1/N=C2c3ccccc3CC3(CCCCC3)[C@H]2C(=O)N1)CCCC
|
C39702877_decoy
|
MK14
|
Decoy
| 0
| -8.80699
| -4.55
| -3.05
| -2.980742
| 187,653
|
C[C@H]1CC(C)(C)C[C@@]2(C1)NC(=O)N(CC(=O)NNC(=O)c1ccc(COc3ccccc3)o1)C2=O
|
C24463213_decoy
|
MK14
|
Decoy
| 0
| -9.25511
| -5.64
| -1.92
| -4.357455
| 191,217
|
COc1ccc(C(=O)NC2CCC(NC(=O)[C@H]3CCCN3C(=O)c3ccc(C(C)(C)C)cc3)CC2)cc1
|
C34903822_decoy
|
WEE1
|
Decoy
| 0
| -9.431
| -7.02
| -4.17
| -6.022369
| 114,829
|
Cc1cc[nH+]c(N[C@@H](c2cccc(Br)c2)c2c(NC(=O)c3ccco3)sc(C)c2C)c1
|
C38547663_decoy
|
WEE1
|
Decoy
| 0
| -10.9812
| -5.2
| -2.24
| -7.087361
| 113,785
|
CC(=O)N(c1nc(/C=C/C(=O)NNC(=O)c2cn(C)c3ccccc23)cs1)c1ccccc1F
|
C15093087_decoy
|
WEE1
|
Decoy
| 0
| -8.55506
| -8.71
| -3.14
| -7.255479
| 114,117
|
CCc1ccc(NC(=O)C(=O)NC[C@H](c2ccc(C)cc2)[NH+](C)C)cc1
|
C10019679_decoy
|
CXCR4
|
Decoy
| 0
| -7.64505
| -8.71
| -2.52
| -8.634242
| 85,989
|
CCCn1c(N)c(N(CCOC)C(=O)c2ccc(N(C)S(=O)(=O)c3ccc(C)cc3)cc2)c(=O)[nH]c1=O
|
C12937388_decoy
|
WEE1
|
Decoy
| 0
| -8.11843
| -5.39
| -1.9
| -4.667353
| 113,996
|
Oc1cccc(/N=C/c2cccn2-c2ccc(Br)cc2)c1
|
C59250163_decoy
|
MK14
|
Decoy
| 0
| -8.97067
| -4.3
| -1.37
| -3.749164
| 173,466
|
C[C@@H]1c2c(O)cc(O)cc2OC(=O)[C@H]1CC(=O)NCCC1=c2cc(Cl)ccc2=[NH+]C1
|
C64600475_decoy
|
MK14
|
Decoy
| 0
| -9.34779
| -6.78
| -2.89
| -6.093257
| 192,670
|
Cc1ccccc1CN1C(=O)C=C(c2cccs2)Nc2ccccc21
|
C64868590_decoy
|
MK14
|
Decoy
| 0
| -10.6777
| -7.34
| -0.87
| -7.761412
| 158,020
|
Cc1ccc(C(=O)N[C@@H](C(=O)N/N=C\c2c(C)n(C)c3ccccc23)C(C)C)cc1
|
C09886519_decoy
|
MK14
|
Decoy
| 0
| -5.15657
| -4.89
| -4.22
| -2.937723
| 193,334
|
Cc1ccc([N+](=O)[O-])cc1N[C@H](C)c1ccc(I)cc1
|
C37298737_decoy
|
MK14
|
Decoy
| 0
| -7.45965
| -4.41
| -1.79
| -3.375954
| 185,458
|
CCc1ccc([C@@H]2C(C#N)=C(N)Oc3cc(OC(=O)[C@H](C)Oc4ccc(F)cc4)ccc32)cc1
|
C38677294_decoy
|
MK14
|
Decoy
| 0
| -5.42441
| -6.13
| -1.96
| -3.739623
| 178,451
|
Cc1ccc(-c2nc(C)c(C(=O)Nc3cccc(NC(=O)[C@@H](C)n4cccn4)c3)s2)o1
|
C31416230_decoy
|
MK14
|
Decoy
| 0
| -8.98655
| -5.91
| -3.56
| -4.717901
| 182,648
|
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