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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
⌀ |
|---|---|---|---|---|---|---|---|---|---|
CCc1nn(-c2ccc(F)cc2)c(O)c1/C=C1\NC(=O)N(Cc2ccc(C)cc2)C1=O
|
C04354633_decoy
|
WEE1
|
Decoy
| 0
| -7.14735
| -9.76
| -3.46
| -9.668868
| 110,906
|
CC[NH+]1CCN([C@@H](c2cc3cc(C)c(C)cc3[nH]c2=O)c2nnnn2Cc2ccc(F)cc2)CC1
|
C20079915_decoy
|
MK14
|
Decoy
| 0
| -8.45463
| -5.61
| -1.96
| -4.330139
| 182,793
|
COc1ccccc1[C@@H]1CC([C@@H]2C(=O)[NH+]=c3ccc(Br)cc3=C2c2ccccc2)=NN1C(C)=O
|
C64363758_decoy
|
MK14
|
Decoy
| 0
| -5.72397
| -4.67
| -4.2
| -2.832147
| 172,821
|
COc1cc([C@@H]([NH3+])c2ccc(Cl)c(Cl)c2)cc(Cl)c1OC
|
C53147250_decoy
|
MK14
|
Decoy
| 0
| -6.79379
| -6.92
| -2.26
| -3.912265
| 165,863
|
O=S(=O)(c1cc(Br)cc(C(F)(F)F)c1)N1CCCCC1
|
C16159738_decoy
|
MK14
|
Decoy
| 0
| -8.23884
| -4.4
| -1.6
| -4.217866
| 193,533
|
COc1ccc(C2=NN=C3OC(N)=C(C#N)[C@H](c4ccccc4C(F)(F)F)[C@@H]32)cc1
|
C01113819_decoy
|
MK14
|
Decoy
| 0
| -6.74347
| -5.01
| -1.76
| -3.188806
| 174,465
|
Cc1ccc(CNC(=O)NNc2ccc(S(=O)(=O)NC(C)C)cn2)cc1
|
C27349450_decoy
|
MK14
|
Decoy
| 0
| -5.62462
| -5.69
| -0.96
| -3.568854
| 163,591
|
Cc1ccc(C(=O)NC2CC2)cc1-c1cc2cnn(-c3ncccc3C(F)(F)F)c2n(C)c1=O
|
CHEMBL1089457_active
|
MK14
|
Active
| 1
| -10.7261
| -10.93
| 0.13
| -19.437619
| 157,334
|
N#Cc1c(NC(=O)CSc2n[nH]c(N/N=C/c3cccc(Oc4ccccc4)c3)n2)sc2c1CCC2
|
C58994689_decoy
|
MK14
|
Decoy
| 0
| -7.40042
| -6.46
| -4.15
| -4.522433
| 181,913
|
CCCCNC(=O)N1CCN(C(=O)[C@@H](NS(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)[C@@H](C)CC)C[C@@H]1C
|
C34868903_decoy
|
MK14
|
Decoy
| 0
| -6.22511
| -4.9
| -3.31
| -3.422788
| 181,939
|
CCOc1ccc(/C=N/Nc2nc3c(c(=O)n2-c2ccc(OC)cc2)C(C)(C)Cc2ccccc2-3)cc1
|
C40034976_decoy
|
MK14
|
Decoy
| 0
| -6.87574
| -6.43
| -2.64
| -4.056097
| 189,808
|
Cc1c(Cl)c(COC(=O)c2ccc(C(N)=O)cc2)nc2ccccc12
|
C21498023_decoy
|
MK14
|
Decoy
| 0
| -7.9039
| -5.07
| -3
| -3.271622
| 178,838
|
O=C1NCC[NH+](C2CCCC2)[C@H]1CC(=O)N1CCN(Cc2cccs2)CC1
|
C15071180_decoy
|
MK14
|
Decoy
| 0
| -8.8103
| -4.81
| -3.37
| -3.543999
| 158,235
|
COc1ccc(/C=C/C(=O)Nc2sc3c(c2C#N)CC[C@H](C)C3)cc1OC
|
C00947374_decoy
|
MK14
|
Decoy
| 0
| -8.42437
| -4.66
| -1.67
| -4.065776
| 190,737
|
Nc1cc(S(=O)(=O)[N-]c2ccc(Cl)c(Cl)c2)cc[nH+]1
|
C50634026_decoy
|
WEE1
|
Decoy
| 0
| -9.11425
| -8.17
| -1.36
| -8.366988
| 112,689
|
Cc1c(C(=O)OCC(=O)Nc2sc3c(c2C#N)CC[C@H](C)C3)oc2c1ccc1ccccc12
|
C03361197_decoy
|
MK14
|
Decoy
| 0
| -8.59964
| -6.71
| -2.45
| -5.510013
| 170,477
|
Cc1cc(C)c([C@H](C)NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccc(Cl)cc2)cc1C
|
C22539546_decoy
|
MK14
|
Decoy
| 0
| -7.12528
| -5.31
| -3.35
| -4.390884
| 178,246
|
Cc1ccc([C@@H]2N=C(c3cccc(Br)c3)C[C@H](c3ccccc3O)[NH2+]2)cc1
|
C09541843_decoy
|
MK14
|
Decoy
| 0
| -7.42114
| -5.41
| -1.48
| -3.1931
| 169,239
|
CCOC(=O)/[NH+]=c1/ccc2c(C[NH+](C)Cc3ccc(C)o3)cc(O)oc-2c1
|
C43301711_decoy
|
MK14
|
Decoy
| 0
| -6.27477
| -6
| -1.39
| -3.512567
| 167,994
|
Cc1cccc(OCC(=O)N/N=C\c2ccc(C(C)(C)C)cc2)c1C
|
C30843352_decoy
|
MK14
|
Decoy
| 0
| -6.3451
| -5.67
| -2.25
| -3.625648
| 188,148
|
CSc1ccc2c(c1)[C@H](N1CC[NH+](C(c3ccccc3)c3ccccc3)CC1)Cc1ccccc1S2
|
C19370794_decoy
|
MK14
|
Decoy
| 0
| -7.18747
| -5.22
| -3.32
| -4.054715
| 187,931
|
CCOC(=O)C1=C(C)N(c2ccc(C(=O)[O-])cc2)C(=O)N[C@H]1c1cc(Br)cs1
|
C13033126_decoy
|
WEE1
|
Decoy
| 0
| -8.70041
| -4.4
| -2.42
| -4.8847
| 116,607
|
O=Cc1cc([N+](=O)[O-])ccc1Oc1cccc(Br)c1
|
C20368568_decoy
|
MK14
|
Decoy
| 0
| -6.782
| -7.12
| -0.63
| -7.122616
| 185,743
|
O=C(N/N=C/c1c[nH]c2ccccc12)c1ccc(NS(=O)(=O)c2ccc(Br)cc2)cc1
|
C03194532_decoy
|
MK14
|
Decoy
| 0
| -9.88773
| -6.41
| -1.39
| -5.396901
| 166,577
|
OC[C@@H]1CCCN(c2nc3cc4c(cc3cc2C[NH2+]Cc2cccc(C(F)(F)F)c2)OCO4)C1
|
C20860492_decoy
|
MK14
|
Decoy
| 0
| -7.52915
| -4.85
| -3.56
| -3.495094
| 160,789
|
O=C(COc1ccccc1F)N/N=C1/C(O)=Nc2c(Cl)cc(Cl)cc21
|
C20786846_decoy
|
MK14
|
Decoy
| 0
| -9.4692
| -5.05
| -2.36
| -4.028144
| 192,543
|
CC(C)(C)C(=O)N1CC[C@@]2(C1)NCc1ccccc1N/C2=[NH+]\C1CCCC1
|
C65265920_decoy
|
MK14
|
Decoy
| 0
| -5.73488
| -4.22
| -2.41
| -2.501284
| 173,662
|
Nc1cc(F)ccc1C(=O)OCC(=O)N1CCc2cc(S(N)(=O)=O)ccc21
|
C16548212_decoy
|
MK14
|
Decoy
| 0
| -6.5422
| -5.47
| -0.78
| -4.322341
| 190,679
|
CC(C)[NH+](Cc1nnc(-c2ccccc2Br)o1)CN1C(=O)N[C@]2(CCCC[C@H]2C)C1=O
|
C35388499_decoy
|
MK14
|
Decoy
| 0
| -9.00381
| -5.89
| -2.55
| -4.12972
| 191,902
|
CCCC[NH+](C)Cc1c(O)cc(C)c2c1O/C(=C\c1ccc(Br)cc1)C2=O
|
C41584042_decoy
|
MK14
|
Decoy
| 0
| -5.73853
| -4.54
| -2.15
| -3.042214
| 172,156
|
CNC(=O)C1=C(C)[NH+]=C2SCCCN2[C@H]1c1ccc(NS(=O)(=O)c2ccc3ccccc3c2)cc1
|
C04146179_decoy
|
MK14
|
Decoy
| 0
| -5.97721
| -6.07
| -2.12
| -3.414558
| 189,742
|
COC(=O)c1sc2nc(C[NH+](C[C@H](O)COCc3ccccc3)C3CCCCC3)[nH]c(=O)c2c1C
|
C36206962_decoy
|
MK14
|
Decoy
| 0
| -9.43045
| -6.64
| -0.38
| -6.241884
| 162,298
|
N/C(=N\O)c1ccc(N2CCC[C@@H]3CCCC[C@@H]32)cc1
|
C57619999_decoy
|
WEE1
|
Decoy
| 0
| -7.75201
| -5.58
| -1.71
| -3.825474
| 112,646
|
CC[C@@H](Oc1ccc2c(c1)[C@@H](c1cccc(F)c1)N(C(=O)C(C)C)CC2)C(=O)NCC[NH+]1CCCC1
|
C34686403_decoy
|
MK14
|
Decoy
| 0
| -6.63589
| -6.53
| -3.81
| -4.129682
| 164,557
|
Cc1cc(C[NH2+]C[C@@H](O)COc2cccc(Br)c2)on1
|
C44991405_decoy
|
CXCR4
|
Decoy
| 0
| -8.25891
| -6.88
| -2.08
| -6.67526
| 85,911
|
COc1ccc([C@@H]2C(C#N)=C(N)Oc3c2c(-c2ccccc2)nn3-c2ccccc2)c(OC)c1OC
|
C02253533_decoy
|
WEE1
|
Decoy
| 0
| -6.8244
| -5.88
| -1.05
| -4.788581
| 114,089
|
Cc1cc(C)cc(OCC(=O)Nc2sc3c(c2C(=O)N[C@@H]2CCS(=O)(=O)C2)CC[C@@H](C(C)(C)C)C3)c1
|
C39836511_decoy
|
WEE1
|
Decoy
| 0
| -10.3968
| -9.6
| -3.4
| -9.558772
| 111,939
|
C=C1/C(=C/C=C2\CCC[C@@]3(C)[C@H]2CC[C@H]3[C@@H](C)CCCC(C)(C)O)C[C@H](O)C[C@@H]1O
|
C04543536_decoy
|
MK14
|
Decoy
| 0
| -8.26924
| -6.79
| -3.59
| -4.310427
| 177,663
|
CC1(C)NC(=[NH2+])NC(=[NH2+])N1c1cccc(CCCCc2cccc(N)c2)c1
|
C08627517_decoy
|
CXCR4
|
Decoy
| 0
| -9.39113
| -8.91
| -2.83
| -8.105231
| 85,340
|
CC[NH+](CC)CCC[NH2+]C[C@@H](O)c1cc(Cl)ccc1Cl
|
C37879951_decoy
|
CXCR4
|
Decoy
| 0
| -8.69029
| -6.59
| -1.15
| -9.97586
| 83,139
|
[NH3+]C1CCN(C(=O)NCC2(CC(=O)[O-])CCCCC2)CC1
|
C43414323_decoy
|
WEE1
|
Decoy
| 0
| -7.46498
| -4.39
| -1.9
| -4.478909
| 112,481
|
COc1ccc(Cl)cc1C(=O)NC[C@@H](c1ccc2c(c1)CCN2C)[NH+]1CCCCC1
|
C23857887_decoy
|
MK14
|
Decoy
| 0
| -6.55641
| -5.2
| -3.92
| -3.521302
| 188,840
|
C[NH+]1CCc2c(sc3c2C(O)=N[C@H](c2ccc(OC(=O)c4ccccc4Cl)cc2)N3)C1
|
C09065229_decoy
|
MK14
|
Decoy
| 0
| -9.25258
| -5.43
| -1.22
| -3.931081
| 189,574
|
S=c1[nH]c(-c2ccccc2)nn1C[NH+]1CCN(Cc2nc(-c3ccc(Cl)cc3)no2)CC1
|
C23271060_decoy
|
MK14
|
Decoy
| 0
| -8.45703
| -6.05
| -2.17
| -4.259159
| 182,800
|
CCc1ccc2c(c1)=C[C@@H]([C@H]([C@@H]1N=NNN1C(C)(C)C)N(CCc1ccccc1)Cc1cccs1)C(=O)[NH+]=2
|
C39710546_decoy
|
MK14
|
Decoy
| 0
| -8.04842
| -4.85
| -2.46
| -3.851306
| 162,502
|
O=C(N/N=C\c1cccc(O)c1)c1cc(-c2ccc(OCCc3ccccc3)cc2)n[nH]1
|
C32679261_decoy
|
MK14
|
Decoy
| 0
| -7.98239
| -7.04
| -1.31
| -5.088296
| 190,454
|
O=C(CC1CCCC1)NC1CC[NH+](C[C@@H](O)CN2CCc3ccccc3C2)CC1
|
C66904795_decoy
|
MK14
|
Decoy
| 0
| -8.44574
| -5.39
| -3.74
| -3.598993
| 173,369
|
COc1ccc(C[NH+](C[C@H]2CCCO2)[C@H](c2cc3cccc(C)c3[nH]c2=O)c2nnnn2C2CCCC2)cc1
|
C12833864_decoy
|
MK14
|
Decoy
| 0
| -6.8872
| -5.61
| -4.63
| -3.799709
| 162,834
|
COc1ccccc1CCNC(=O)[C@@H]1CN(C(=O)c2ccc(Oc3ccccc3)nc2)CC12CC[NH2+]CC2
|
C39636389_decoy
|
WEE1
|
Decoy
| 0
| -9.27283
| -7.82
| -2.26
| -7.658493
| 116,367
|
NC(=O)C[NH+]1CCCN(C(=O)CCNC(=O)C23CC4CC(CC(C4)C2)C3)CC1
|
C47342670_decoy
|
MK14
|
Decoy
| 0
| -6.19754
| -5.7
| -4.31
| -2.947806
| 169,958
|
Cc1ccc(O)c(/C(=N/O)c2ccc(/C(=N\O)c3cc(C)ccc3O)cc2)c1
|
C06189438_decoy
|
MK14
|
Decoy
| 0
| -8.99797
| -6.05
| -0.86
| -4.355224
| 160,856
|
COc1ccc(C)cc1N[C@@H]1[NH+]=c2ccccc2=[NH+]/C1=N\S(=O)(=O)c1ccc(C)cc1
|
C38981368_decoy1
|
MK14
|
Decoy
| 0
| -5.41936
| -5.22
| null | -3.03643
| 162,090
|
COc1ccccc1[C@H]1NC(=O)NC(C)=C1C(=O)O[C@H]1CC[C@@H](C)[C@@H](C)C1
|
C04066622_decoy
|
MK14
|
Decoy
| 0
| -5.66975
| -4.13
| -2.76
| -2.606637
| 187,222
|
C[C@@H]1CCC[C@H](C)N1S(=O)(=O)c1ccc(Cl)cc1N
|
C21816263_decoy
|
WEE1
|
Decoy
| 0
| -7.32302
| -8.4
| -3.21
| -7.78217
| 114,617
|
CCOC(=O)C1=C(N)n2c(s/c(=C\c3ccc(O)cc3)c2=O)=C(C(=O)OC)[C@@H]1c1ccc(O)cc1
|
C02269191_decoy
|
MK14
|
Decoy
| 0
| -7.68105
| -6.39
| -1.04
| -4.827407
| 184,073
|
CC(C)CN1CCO[C@@H](CNC(=O)C[NH+]2CCN(S(=O)(=O)c3ccc4c(c3)CCCC4)CC2)C1
|
C23718538_decoy
|
MK14
|
Decoy
| 0
| -9.22053
| -5.21
| -3.98
| -3.472546
| 164,099
|
CCOc1cc(C[NH2+]Cc2ccc3c(c2)OCO3)cc(Br)c1OCc1cccc(C)c1
|
C40740082_decoy
|
MK14
|
Decoy
| 0
| -9.24563
| -6.36
| -3.33
| -6.430458
| 175,807
|
C=C1CCC[C@@]2(C)CC[C@@H](C(C)(C)O[C@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]3OC(=O)/C(C)=C/C)C[C@@H]12
|
C35271554_decoy
|
MK14
|
Decoy
| 0
| -5.44779
| -5.1
| -4.76
| -2.388498
| 173,393
|
COc1ccc(C[NH+](C)[C@H](C)C(=O)Nc2sc3c(c2C(N)=O)CCC3)cc1
|
C15144238_decoy
|
MK14
|
Decoy
| 0
| -8.54134
| -7.15
| -2.53
| -6.800025
| 159,502
|
COc1ccc2c(c1)=[NH+][C@@H](C(=O)N1CCC(CC(=O)NCC[C@H](C)[NH+]3CCCCCC3)CC1)C=2
|
C64743959_decoy
|
MK14
|
Decoy
| 0
| -9.54195
| -4.66
| -3.89
| -4.392434
| 168,171
|
COc1ccc(OC)c(NS(=O)(=O)c2ccc3cc(C)ccc3c2)c1
|
C05234366_decoy
|
MK14
|
Decoy
| 0
| -7.81643
| -4.7
| -1.64
| -4.134566
| 190,930
|
C[NH2+][C@@H](C)C(=O)N[C@@H]1C=C(C(=O)N[C@@H](Cc2ccc(OC)cc2)C(N)=O)C[C@@H](O)[C@@H]1O
|
C03838819_decoy
|
CXCR4
|
Decoy
| 0
| -9.15782
| -8.54
| -1.96
| -4.50491
| 83,231
|
CN1CCCc2cc([C@@H](CNC(=O)[C@H]3CC(=O)N(c4ccc(Cl)cc4)C3)N3CC[NH+](C)CC3)ccc21
|
C38673040_decoy
|
MK14
|
Decoy
| 0
| -8.09213
| -5.54
| -6.09
| -5.307125
| 179,852
|
COc1ccc(C)cc1NC(=O)C(=O)N/N=C/c1cc(C)n(-c2ccccc2C(F)(F)F)c1C
|
C58913515_decoy
|
MK14
|
Decoy
| 0
| -7.62314
| -5.43
| -3.6
| -4.640493
| 183,865
|
CCCCOc1cccc2c1N[C@@H](c1ccc(OC)cc1)[C@H]1CC=C[C@H]21
|
C13636073_decoy
|
MK14
|
Decoy
| 0
| -8.06087
| -4.58
| -3.68
| -3.691339
| 185,239
|
CCCN1CNN[C@@H]1C1CCN(C(=O)CC2=c3ccccc3=[NH+]C2)CC1
|
C65287634_decoy
|
MK14
|
Decoy
| 0
| -8.16941
| -5.51
| -2.45
| -3.532581
| 168,410
|
CC[C@@H](C)n1nc(O)c2c1NC(=O)CS[C@@H]2c1cccc([N+](=O)[O-])c1
|
C05574964_decoy
|
MK14
|
Decoy
| 0
| -4.60097
| -6.57
| -0.26
| -3.170534
| 182,198
|
CCOC(=O)c1c(NC(=O)CN2CCN(c3cc(Cl)ccc3C)CC2)sc(C(N)=O)c1C
|
C16551369_decoy
|
MK14
|
Decoy
| 0
| -9.29558
| -4.79
| -1.57
| -5.16251
| 184,957
|
C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OCc1ccccc1)C(=O)n1nnc2ccccc21
|
C32602784_decoy
|
MK14
|
Decoy
| 0
| -7.27103
| -6.03
| -3.09
| -4.817574
| 181,902
|
CC[C@H](C)[C@H](NC(N)=O)C(=O)NCc1ccc(Br)s1
|
C29166644_decoy
|
MK14
|
Decoy
| 0
| -7.49755
| -6.23
| -3.16
| -7.515867
| 171,628
|
O=C(NCCC1=c2cc(F)ccc2=[NH+]C1)c1ccc2c(c1)S[C@H](NS(=O)(=O)c1ccccc1)N2
|
C63279902_decoy
|
MK14
|
Decoy
| 0
| -8.19426
| -7
| -3.17
| -4.61689
| 165,419
|
CCCN1C(=O)[C@H](c2nc3ccccc3c(=O)[nH]2)[C@@H](O)c2ccccc21
|
C39579329_decoy
|
MK14
|
Decoy
| 0
| -5.28386
| -5.44
| -1.43
| -2.850736
| 192,746
|
O=C(N/N=C/c1ccc(Cl)cc1Cl)C1CC[NH+](Cc2ccc(Br)cc2)CC1
|
C08780728_decoy
|
MK14
|
Decoy
| 0
| -9.75938
| -5.64
| -0.87
| -4.228068
| 170,423
|
CCc1ccc(/C=C2\SC(=S)N(CC(=O)Nc3ccccc3O)C2=O)cc1
|
C01186720_decoy
|
MK14
|
Decoy
| 0
| -9.70205
| -7.65
| -2.16
| -10.746301
| 169,475
|
CCc1ccc2oc(C(=O)Nc3sc4c(c3C(=O)N[C@H]3CCS(=O)(=O)C3)CC[C@@H](C)C4)c(C)c2c1
|
C40038074_decoy
|
WEE1
|
Decoy
| 0
| -9.79153
| -10.85
| -2.96
| -10.513992
| 116,247
|
Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1C(=O)Nc1cnc(N)nc1
|
CHEMBL411632_active
|
MK14
|
Active
| 1
| -8.56417
| -8.77
| -2.61
| -7.897955
| 157,514
|
C[C@@H](Nc1c(Br)cc(Br)cc1Br)[C@H]1CCC[NH+](C)C1
|
C37222014_decoy
|
MK14
|
Decoy
| 0
| -6.56348
| -6.09
| -1.08
| -3.365056
| 172,595
|
Cc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H](C(=O)c2cccnc2)[C@@H](c2ccc([N+](=O)[O-])cc2)[C@H]2CSC[NH+]21
|
C09357132_decoy
|
MK14
|
Decoy
| 0
| -6.25799
| -5.55
| -2.27
| -3.194266
| 172,632
|
O=C(CN1C(=O)N[C@]2(CCc3ccccc32)C1=O)N[C@@H](c1ccccc1)c1cccs1
|
C09728238_decoy
|
MK14
|
Decoy
| 0
| -6.01421
| -6.52
| -1.45
| -4.013877
| 174,429
|
O=C(CCN(Cc1ccccc1)c1nc(Cc2ccccc2)ns1)NC1CC[NH+](Cc2ccccc2)CC1
|
C40371451_decoy
|
MK14
|
Decoy
| 0
| -9.09023
| -7.3
| -3.88
| -6.123043
| 164,563
|
CCOC(=O)C1=C(COC(=O)Cc2ccc(Br)cc2)NC(=O)N[C@H]1c1ccccc1
|
C10891951_decoy
|
MK14
|
Decoy
| 0
| -8.70844
| -5.85
| -1.65
| -5.61927
| 169,033
|
CCc1ccc(/C=N/NC(=O)c2c(O)ccc3ccccc23)s1
|
C13321957_decoy
|
MK14
|
Decoy
| 0
| -8.35654
| -4.57
| -1.94
| -4.285238
| 184,236
|
CCC(C)(C)[C@H]1CCc2c(sc(NC(=O)c3cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c3)c2C(N)=O)C1
|
C02089685_decoy
|
MK14
|
Decoy
| 0
| -5.77306
| -5.23
| -1.29
| -3.306223
| 181,123
|
CCc1ccc([C@@](O)(C(C)C)[C@H](C[NH+]2CCCCCC2)Oc2ccccc2)cc1
|
C27239939_decoy
|
MK14
|
Decoy
| 0
| -5.34522
| -4.4
| -2.44
| -2.921726
| 167,251
|
COc1ccc2c(c1)N(C)/C(=C1/S/C(=N\c3c(C)n[nH]c3C)N(C)C1=O)S2
|
C05022500_decoy
|
MK14
|
Decoy
| 0
| -8.72346
| -4.67
| -1.73
| -4.045178
| 175,022
|
Cc1ccc2[nH]c3c(=O)n(CC(=O)NCC4CC[NH+](Cc5ccccc5F)CC4)cnc3c2c1
|
C35423512_decoy
|
MK14
|
Decoy
| 0
| -8.23055
| -5.4
| -2.82
| -4.583248
| 192,321
|
Cc1cc(C)n(-c2ccc(C(=O)NNC(=O)CC34CC5CC(CC(C5)C3)C4)cn2)n1
|
C32669113_decoy
|
WEE1
|
Decoy
| 0
| -8.32346
| -9.55
| -3.9
| -7.41511
| 113,533
|
COc1ccc2cc3n(c2c1)C[C@@](C)(C(=O)NC1CCCCCC1)N(CCC[NH+]1C[C@@H](C)C[C@H](C)C1)C3=O
|
C37407969_decoy
|
MK14
|
Decoy
| 0
| -7.05817
| -5.21
| -2.03
| -3.563172
| 175,692
|
C[C@H]([NH2+]C1CCCCCC1)C(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1
|
C08156977_decoy
|
MK14
|
Decoy
| 0
| -8.21675
| -5.29
| -3.05
| -3.689107
| 174,476
|
CC(=O)N1C[C@H](C(=O)NN=C(c2ccccc2)c2ccccc2)Oc2ccccc21
|
C23293125_decoy
|
MK14
|
Decoy
| 0
| -8.22634
| -5.86
| -2.41
| -4.069031
| 175,297
|
Nc1ccccc1OCCNc1cc[nH+]c2ccccc12
|
C41721597_decoy
|
MK14
|
Decoy
| 0
| -6.76913
| -7.53
| -0.4
| -6.99329
| 159,187
|
COc1ccc2c(c1)=C1CCN(C(=O)Nc3ccccc3Br)[C@H](c3ccc(F)cc3)[C@H]1[NH+]=2
|
C63573196_decoy
|
MK14
|
Decoy
| 0
| -5.13567
| -4.9
| -1.35
| -2.968053
| 173,166
|
Cc1cc(C)c(NC(=O)CSC2=C(C#N)[C@@H](c3ccc(Cl)cc3)C3=C([O-])CCCC3=N2)c(C)c1
|
C13174081_decoy
|
MK14
|
Decoy
| 0
| -6.92579
| -7.34
| -1.27
| -4.853251
| 160,418
|
C[C@@H](c1cccc(O)c1)N(C)C(=O)NCc1ccc(-c2ccccc2)o1
|
C67630087_decoy
|
MK14
|
Decoy
| 0
| -7.91237
| -5.46
| -1.4
| -4.407668
| 187,021
|
O=C(c1ccc(Br)s1)N1CCC[C@H]1c1ccc2c(c1)OCCCO2
|
C08265037_decoy
|
MK14
|
Decoy
| 0
| -7.6095
| -7.1
| -0.52
| -6.037406
| 173,182
|
Cc1ccc([C@@H]2NN[C@@H](SCC3[NH+]=c4ccccc4=[NH+]3)N2Cc2ccco2)cc1
|
C63448330_decoy
|
CXCR4
|
Decoy
| 0
| -9.17298
| -8.17
| -3.52
| -7.608818
| 82,762
|
COC(=O)[C@H]1[NH+]=c2ccccc2=C1NC(=O)[C@H](C)[NH+]1CCN(c2ccccc2)CC1
|
C38605754_decoy
|
CXCR4
|
Decoy
| 0
| -8.64855
| -7.49
| -1.53
| -7.457224
| 84,046
|
Cc1cccc(C)c1OCC(=O)NNS(=O)(=O)c1ccccc1[N+](=O)[O-]
|
C06860880_decoy
|
MK14
|
Decoy
| 0
| -6.60364
| -6.84
| -2.31
| -4.746517
| 191,611
|
Cc1ccc(C(C)C)c(OCC(=O)NNC(=S)NC(=O)c2sc3ccccc3c2Cl)c1
|
C12502549_decoy
|
MK14
|
Decoy
| 0
| -8.98893
| -5.81
| -1.94
| -5.677271
| 183,329
|
CN(C(=O)[C@H]1CC=CCC1)c1ccc(S(N)(=O)=O)cc1
|
C40381818_decoy
|
MK14
|
Decoy
| 0
| -7.41303
| -4.1
| -2.01
| -3.28367
| 171,594
|
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