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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=CCN1C(=O)[C@H]2[C@@H](C(=O)Nc3ccc(Cl)cc3)[C@H]3C=C[C@@]2(O3)[C@H]1C(=O)N[C@@H]1CCC[C@@H](C)[C@H]1C
|
C09490704_decoy
|
MK14
|
Decoy
| 0
| -7.40176
| -5.02
| -3.48
| -3.511415
| 184,025
|
CCCCOc1ncnc2c1sc1nc3c(cc12)COC(C)(C)C3
|
C02240856_decoy
|
MK14
|
Decoy
| 0
| -8.68259
| -6.94
| -1.35
| -8.766547
| 185,724
|
CCOC(=O)[NH+]=c1ccc2c(CSc3nnc(C(F)(F)F)n3N)cc(O)oc-2c1
|
C28674903_decoy
|
MK14
|
Decoy
| 0
| -5.87985
| -6.76
| -0.19
| -3.643462
| 163,393
|
Cc1cc(NC(=O)/C=C/c2ccc(Cl)c([N+](=O)[O-])c2)cc(-c2nc3ccccc3s2)c1O
|
C20497287_decoy
|
MK14
|
Decoy
| 0
| -8.60082
| -5.53
| -5.55
| -4.949044
| 187,685
|
CC(C)OCCCNC(=O)[C@@H](NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H]2c3ccccc3C(=O)N21)C(C)C
|
C12887391_decoy
|
MK14
|
Decoy
| 0
| -6.86367
| -5.57
| -3.51
| -3.784959
| 181,982
|
O=c1cc(CSC2[NH+]=c3ccccc3=[NH+]2)nc2n1N[C@@H](c1cccs1)S2
|
C63491596_decoy
|
MK14
|
Decoy
| 0
| -9.32253
| -5.95
| -1.42
| -4.611789
| 167,701
|
O=C(NCCC1=CCCCC1)C(=O)Nc1c(C(=O)Nc2ccccc2F)oc2ccccc12
|
C09705591_decoy
|
MK14
|
Decoy
| 0
| -6.60142
| -5.37
| -5.02
| -3.865912
| 168,877
|
CCCCCCN(C(=O)c1cccc(O)c1O)[C@H](C(=O)NC1CCCCC1)C1CCCCC1
|
C36514712_decoy
|
MK14
|
Decoy
| 0
| -6.60625
| -4.45
| -4.51
| -2.79486
| 187,751
|
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2[nH]c(=O)[nH]c(=O)c2[C@H]3c2ccc(C(F)(F)F)cc2)cc1OC
|
C18200436_decoy
|
MK14
|
Decoy
| 0
| -7.73413
| -5.2
| -2.12
| -3.505571
| 181,992
|
CC[C@@H](C)[C@H](C)[NH2+][C@H]1C(=O)Nc2cc(Br)ccc21
|
C42552777_decoy
|
MK14
|
Decoy
| 0
| -5.85396
| -5.58
| -0.1
| -3.33212
| 159,890
|
CCCN1CC=C2C(C#N)=C(N)C(C#N)(C#N)[C@H](c3cc(OC)ccc3OC)[C@H]2C1
|
C01305795_decoy
|
MK14
|
Decoy
| 0
| -5.12611
| -4.33
| -0.98
| -2.621637
| 191,698
|
C[C@H]1CCCC[C@@H]1CNC(=O)[C@@H]1CNc2ccccc2O1
|
C42868377_decoy
|
MK14
|
Decoy
| 0
| -7.81686
| -4.89
| -1.54
| -3.603469
| 184,146
|
CCOC(=O)c1c(NC(=O)[C@H](C)Sc2nnc3[nH]c(=O)c4c(n23)CCC4)sc2c1CCCC2
|
C09018874_decoy
|
WEE1
|
Decoy
| 0
| -8.69251
| -8.73
| -2.99
| -8.642912
| 114,211
|
O[C@@H](C[NH2+]C[C@@H](c1ccccc1Cl)c1c[nH]c2ccccc12)COCc1ccc2c(c1)OCO2
|
C02664066_decoy
|
MK14
|
Decoy
| 0
| -8.88592
| -6.43
| -3.94
| -5.924524
| 170,708
|
COc1ccc([N+](=O)[O-])cc1NC(=O)[C@H]1[C@@H](C(=O)[O-])[C@@H](c2ccccc2)C=C[C@@H]1c1ccccc1
|
C35023493_decoy
|
WEE1
|
Decoy
| 0
| -7.21367
| -8.68
| -1.84
| -8.526426
| 116,629
|
O=C(COC(=O)[C@H](CC1=c2ccccc2=[NH+]C1)NC(=O)c1ccc(Cl)cc1)Nc1ccc2c(c1)OCO2
|
C63258817_decoy
|
WEE1
|
Decoy
| 0
| -9.22163
| -8.72
| -2.22
| -8.554237
| 111,250
|
O=C(C[NH+]1CCCC[C@@H]1c1nc2ccccc2s1)N1CCN(c2cccc[nH+]2)CC1
|
C08005260_decoy
|
MK14
|
Decoy
| 0
| -7.85417
| -7.15
| -2.29
| -4.365524
| 158,574
|
COc1cc([C@H]2N=C(O)c3c(sc4c3CC[NH+](C)C4)N2)ccc1OC(=O)c1ccccc1
|
C08642517_decoy
|
MK14
|
Decoy
| 0
| -8.51124
| -6.1
| -1.04
| -3.991318
| 176,886
|
CC(=O)O[C@@H]1C[C@@H]2C(C)(C)CCC[C@]2(C)[C@@H]2CC[C@]3(C)C(=CC(=O)O[C@H]3c3ccoc3)[C@]12C
|
C03978229_decoy
|
MK14
|
Decoy
| 0
| -6.26171
| -5.25
| -5.76
| -2.317599
| 174,814
|
CCCCCNS(=O)(=O)c1cccc2c(NC(=O)[C@H](C)NC(=O)OCc3ccccc3)cccc12
|
C16638541_decoy
|
MK14
|
Decoy
| 0
| -7.10747
| -7.22
| -2.84
| -4.564376
| 179,642
|
O=C(NC[C@@H](C1=c2ccccc2=[NH+]C1)c1cccs1)N1CCN(c2ccccc2O)CC1
|
C64185862_decoy
|
MK14
|
Decoy
| 0
| -10.3818
| -7.82
| -3.77
| -7.008345
| 161,166
|
Cc1cc(C)c2[nH]c(=O)c([C@@H](c3nnnn3C(C)(C)C)[NH+]3CCN(c4cc(Cl)ccc4C)CC3)cc2c1
|
C06280597_decoy
|
MK14
|
Decoy
| 0
| -6.54701
| -5.41
| -3.68
| -3.091474
| 172,882
|
C[C@@H]1CCc2sc(NC(=O)C34CC5CC(CC(C5)C3)C4)c(C#N)c2C1
|
C04070076_decoy
|
MK14
|
Decoy
| 0
| -9.02744
| -4.88
| -4.97
| -4.485792
| 157,975
|
Cc1cc(C(=O)N2C[C@@H](C(=O)NCc3cccc(C)c3C)C3(CC[NH2+]CC3)C2)c(C(F)(F)F)o1
|
C39667632_decoy
|
MK14
|
Decoy
| 0
| -7.6283
| -5.41
| -2.24
| -3.912449
| 161,902
|
CC(C)Oc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2cccc3ccccc23)cc1
|
C21234552_decoy
|
MK14
|
Decoy
| 0
| -6.16577
| -5.07
| -0.97
| -2.937946
| 175,599
|
Cc1c(CC(=O)N[C@H]2CCS(=O)(=O)C2)c(=O)oc2cc3occ(-c4ccc(Cl)cc4)c3cc12
|
C09184330_decoy
|
MK14
|
Decoy
| 0
| -8.04165
| -5.77
| -2.18
| -3.891091
| 175,428
|
O=[N+]([O-])c1ccc(NCC[NH2+]Cc2cc(Br)ccc2OCc2ccccc2Cl)cc1
|
C16449973_decoy
|
MK14
|
Decoy
| 0
| -8.39638
| -5.62
| -3.56
| -4.799718
| 170,682
|
C[C@H](O)CNc1cc(-c2[nH]c3cccnc3c2-c2ccc(F)cc2)ccn1
|
CHEMBL142425_active
|
MK14
|
Active
| 1
| -5.9776
| -6.53
| -3.22
| -4.318127
| 157,271
|
COc1ccccc1[C@H]1NC(=S)NC2=C1C(=O)CC(C)(C)C2
|
C03896148_decoy
|
MK14
|
Decoy
| 0
| -5.87719
| -5.9
| -1.13
| -2.898313
| 159,065
|
C[C@@H]1[NH+]=c2ccc(F)cc2=C1CCNC(=O)C1CCN(C(=O)OC(C)(C)C)CC1
|
C63279877_decoy
|
CXCR4
|
Decoy
| 0
| -8.44268
| -8.37
| -2.5
| -8.390244
| 84,126
|
O=C(Nc1nn(Cc2ccc(Cl)cc2)cc1Cl)C1CCCCC1
|
C28573652_decoy
|
MK14
|
Decoy
| 0
| -8.79372
| -7.58
| -1.68
| -7.620073
| 175,547
|
Cc1ccc(C)c(CNC(=O)[C@@H]2CN(C(=O)c3csc4ccccc34)CC23CC[NH2+]CC3)c1
|
C39636645_decoy
|
MK14
|
Decoy
| 0
| -8.82811
| -4.97
| -2.09
| -3.955302
| 160,894
|
CC[C@H]([NH3+])Cc1cccc(Br)c1O[C@H](C)C(=O)NC(C)C
|
C48798273_decoy
|
MK14
|
Decoy
| 0
| -9.05476
| -7.33
| -2.99
| -11.325332
| 166,142
|
CCOc1cccc2c1O[C@H](c1ccco1)N1N=C(c3ccc(OC)cc3)C[C@@H]21
|
C13036386_decoy
|
MK14
|
Decoy
| 0
| -6.24881
| -5.2
| -0
| -3.455553
| 193,245
|
Cc1cc(/C=C(/C#N)C2[NH+]=c3ccccc3=[NH+]2)c(C)n1[C@@H]1S[C@H]2CCCCC2=C1C#N
|
C39353201_decoy
|
CXCR4
|
Decoy
| 0
| -8.18314
| -8.74
| -1.16
| -7.75877
| 84,144
|
COc1cc(C(=O)O[C@@H](C)C(=O)Nc2cc(Cl)cc(Cl)c2)c(Br)c(OC)c1OC
|
C08800791_decoy
|
MK14
|
Decoy
| 0
| -7.24785
| -5.38
| -2.55
| -3.533358
| 180,378
|
O=[N+]([O-])c1ccc(NCC[NH2+]Cc2cc(Br)ccc2OCc2ccc(F)cc2)c(Cl)c1
|
C16401809_decoy
|
MK14
|
Decoy
| 0
| -6.40804
| -5.61
| -2.53
| -3.710358
| 162,633
|
CCC[C@H](NC(=O)NCc1ccc(F)cc1)C(=O)NC[C@@H](c1ccsc1)[NH+](C)C
|
C46729371_decoy
|
MK14
|
Decoy
| 0
| -7.79313
| -6.13
| -3.47
| -3.918061
| 174,401
|
CCC[C@@H](C)NC(=O)COc1ccc(Cl)cc1C[C@H](C)[NH3+]
|
C49289497_decoy
|
CXCR4
|
Decoy
| 0
| -8.67147
| -7.41
| -1.27
| -8.499726
| 84,522
|
CCCCSc1nc2n(n1)[C@H](c1ccc(OC)cc1)C(C(=O)Nc1ccc(C)cc1C)=C(C)N2
|
C40983507_decoy
|
MK14
|
Decoy
| 0
| -6.82071
| -6.16
| -1.88
| -3.972765
| 162,558
|
CC[NH+](CC)[C@@H](C)CNC(=O)NC[C@H](c1ccc(OC)cc1)[NH+]1CCCC1
|
C47747847_decoy
|
CXCR4
|
Decoy
| 0
| -9.56338
| -7.96
| -2.69
| -4.418198
| 84,016
|
Cc1cc(C)cc(Oc2nc3ccccc3n3c(=O)n(CC(=O)Nc4c(C)cc(C)cc4C)nc23)c1
|
C35425384_decoy
|
MK14
|
Decoy
| 0
| -6.38523
| -6.15
| -2.3
| -3.869807
| 168,260
|
Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N[C@@H]1C[C@H](C)CC[C@H]1C(C)C
|
C64085669_decoy
|
MK14
|
Decoy
| 0
| -5.87807
| -6.33
| -4.09
| -3.554081
| 187,014
|
CC1=C2[C@H](c3ccc(Cl)cc3)C3=C(C[C@H](c4cccs4)CC3=O)N[C@@H]2N=N1
|
C39359344_decoy
|
MK14
|
Decoy
| 0
| -7.36123
| -4.6
| 0.05
| -3.237671
| 192,712
|
COc1ccc([C@H]2C(C)=Nc3ccccc3N=C2NC(=O)CSc2nnc(N)s2)cc1
|
C14608010_decoy
|
MK14
|
Decoy
| 0
| -6.53331
| -5.71
| -2.94
| -3.60959
| 184,940
|
CCOc1ccc([C@@](O)(CCC(C)C)[C@@H](C[NH+]2CCCCCC2)Oc2ccc(Cl)cc2C)cc1
|
C27238255_decoy
|
MK14
|
Decoy
| 0
| -7.8849
| -5.55
| -3.75
| -4.468955
| 175,845
|
CCOc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2cc(Br)ccc2F)cc1
|
C21256394_decoy
|
MK14
|
Decoy
| 0
| -6.8324
| -4.26
| -1.55
| -2.945168
| 175,603
|
CC(=O)c1ccc2c(c1)[C@H]1[C@H](Cl)[C@H](Sc3ccccc3[N+](=O)[O-])C[C@@H]1[C@H](C(=O)[O-])N2
|
C13151895_decoy
|
MK14
|
Decoy
| 0
| -6.16892
| -5.93
| -1.59
| -3.355572
| 177,846
|
C[C@H]([NH3+])c1ccc(Oc2ccc(Cl)cc2[N+](=O)[O-])c(Br)c1
|
C61698613_decoy
|
MK14
|
Decoy
| 0
| -4.928
| -4.35
| -1.38
| -2.624243
| 162,015
|
CCOc1ccc(C[NH2+][C@@H]2CCCc3c2cnn3-c2cc(C)cc(C)c2)cc1CO
|
C14960762_decoy
|
MK14
|
Decoy
| 0
| -8.75626
| -5.24
| -1.46
| -4.191786
| 160,879
|
Cc1ccc2c(c1)=[NH+][C@H](SCc1noc(CCC(=O)Nc3ccc(F)cc3F)n1)[NH+]=2
|
C64604295_decoy
|
CXCR4
|
Decoy
| 0
| -8.72748
| -9.51
| -2.95
| -7.727082
| 84,081
|
Cc1cccc(C)c1N1N=NN[C@@H]1[C@@H](NCCC1=c2ccccc2=[NH+][C@@H]1C)c1ccc(Cl)cc1Cl
|
C63513950_decoy
|
MK14
|
Decoy
| 0
| -6.61984
| -5.87
| -1.13
| -3.739761
| 187,917
|
C[NH+](C)C1C(c2ccccc2)C([NH+](C)C)C1c1ccccc1
|
C45027945_decoy
|
CXCR4
|
Decoy
| 0
| -6.33322
| -8.03
| -1.48
| -8.584923
| 83,858
|
C[C@@H]1Oc2c(C(=O)Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)cccc2[C@@H]1C
|
C09367469_decoy
|
WEE1
|
Decoy
| 0
| -8.41566
| -9.29
| -1.12
| -7.93364
| 110,914
|
O=C(Nc1nc2ccccc2[nH]1)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1
|
C06147668_decoy
|
WEE1
|
Decoy
| 0
| -7.87958
| -10.69
| -3.09
| -7.858718
| 110,918
|
Cc1ccc(NS(=O)(=O)c2c(N)cc(Br)cc2Br)c(F)c1
|
C37064171_decoy
|
MK14
|
Decoy
| 0
| -9.94103
| -6.11
| -1.34
| -8.284821
| 173,548
|
Cc1cccc(CNC(=O)[C@@H]2CN(C(=O)COc3cccc(Cl)c3)CC23CC[NH2+]CC3)c1C
|
C39667572_decoy
|
MK14
|
Decoy
| 0
| -7.04142
| -6.58
| -3.85
| -3.785133
| 190,299
|
C[C@H]1C=CC[C@H]2C(=O)N(N(CC(=O)c3ccc([N+](=O)[O-])cc3)C(=O)c3ccc(Cl)cc3Cl)C(=O)[C@H]12
|
C18244947_decoy
|
MK14
|
Decoy
| 0
| -6.16645
| -5.11
| -3.42
| -3.440452
| 189,216
|
C[C@H](Nc1nccc(-c2c(-c3ccccc3)nc3nc(N)ccn23)n1)c1ccccc1
|
CHEMBL331252_active
|
MK14
|
Active
| 1
| -6.43305
| -5.75
| -0.54
| -3.493729
| 157,245
|
O=C(C[C@@H]1C(=O)N(c2ccccc2)C(=S)N1NC(=O)c1ccc(Cl)cc1)Nc1ccc(F)cc1
|
C35240456_decoy
|
WEE1
|
Decoy
| 0
| -8.65798
| -6.74
| -3.86
| -6.397969
| 115,897
|
CC(C)Oc1ccc(C[NH2+]CCNS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1
|
C65978349_decoy
|
MK14
|
Decoy
| 0
| -5.548
| -3.97
| -4.78
| -2.86256
| 183,521
|
Cc1ccc(S(=O)(=O)Nc2sc3c(c2C(N)=O)CC[C@H](C)C3)cc1
|
C05392717_decoy
|
MK14
|
Decoy
| 0
| -6.63179
| -5.54
| -1.69
| -3.243758
| 190,476
|
Cc1ccc(-n2c(=O)c3sccc3n(CC(=O)Nc3ccccc3C)c2=O)cc1C
|
C57491122_decoy
|
MK14
|
Decoy
| 0
| -8.38209
| -5.42
| -1.63
| -3.93089
| 189,861
|
C=CCN1C(=O)c2oc3c(C)cc(C)cc3c(=O)c2[C@@H]1c1ccc(SC)cc1
|
C39910841_decoy
|
MK14
|
Decoy
| 0
| -5.27506
| -5.65
| -2.2
| -2.972877
| 179,408
|
Cc1c(/C=C2\SC(=S)N(C3CCCCC3)C2=O)c(N2CC[NH+](C)CC2)n(C)c(=O)c1C#N
|
C02256860_decoy
|
MK14
|
Decoy
| 0
| -6.64945
| -6.35
| -1.43
| -5.029966
| 166,829
|
CCSc1nnc2n(-c3ccc(C)cc3)c(=O)c3c(n12)-c1ccccc1CC31CCCC1
|
C02305822_decoy
|
MK14
|
Decoy
| 0
| -7.33986
| -5.06
| -2.69
| -3.073629
| 181,294
|
Cc1ccc(S(=O)(=O)/N=C2\N=c3ccccc3=[NH+][C@@H]2Nc2ccc3c(c2)OCCO3)cc1C
|
C38966500_decoy
|
MK14
|
Decoy
| 0
| -5.83936
| -5.51
| -2.62
| -2.935796
| 192,468
|
CCOC(=O)c1c(NC(=O)COC(=O)[C@@H](CC2=c3ccccc3=[NH+]C2)NC(C)=O)sc(C)c1CC
|
C63814513_decoy
|
MK14
|
Decoy
| 0
| -9.42601
| -7.14
| -3.69
| -5.307977
| 162,320
|
Cc1ccc(N2CC[C@H](C(=O)Nc3ccccc3C(=O)N3C[C@H](C)C[C@H](C)C3)C2=O)cc1C
|
C60371889_decoy
|
MK14
|
Decoy
| 0
| -6.12144
| -4.74
| -1.81
| -3.449579
| 181,362
|
CCC(=O)c1ccc(OC[C@@H](O)CN2C(=O)N[C@@](C)(c3ccc4c(c3)OCCCO4)C2=O)cc1
|
C21558844_decoy
|
MK14
|
Decoy
| 0
| -8.86366
| -5.49
| -1.26
| -4.994039
| 164,188
|
Cc1c(C(=O)N(C)CC(=O)N(CC(C)C)c2c(N)n(CC(C)C)c(=O)[nH]c2=O)oc2c(Cl)cccc12
|
C32971929_decoy
|
MK14
|
Decoy
| 0
| -6.26562
| -4.92
| -6.09
| -3.406442
| 191,298
|
C[C@H](S[C@@H]1NN=C(C[NH+]2CCCC2)N1Cc1ccccc1)C(=O)C1=c2ccccc2=[NH+]C1
|
C39672508_decoy
|
MK14
|
Decoy
| 0
| -7.5427
| -5.93
| -2.26
| -4.621787
| 168,137
|
COc1ccc([C@H](NC(=O)N2CCN(c3nc(C)cs3)CC2)C(C)C)cc1
|
C45149226_decoy
|
MK14
|
Decoy
| 0
| -8.90866
| -4.36
| -2.17
| -3.971994
| 190,806
|
CC(C)CCN1C(=O)c2ccccc2[C@@H]1[NH2+][C@H]1CCC[C@@H](C)[C@@H]1C
|
C20123508_decoy
|
MK14
|
Decoy
| 0
| -5.75607
| -4.61
| -2.43
| -2.852863
| 165,635
|
CCO[P@@]1(=O)N[NH+]2C[C@@H]3C=C(Cc4ccccc4)C(c4ccccc4O)=C[C@@H]3C[C@@H]2CO1
|
C39469347_decoy
|
MK14
|
Decoy
| 0
| -6.86189
| -4.7
| -1.57
| -3.336452
| 192,302
|
NC(=O)c1ccsc1NC(=O)c1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1
|
C09714953_decoy
|
MK14
|
Decoy
| 0
| -6.90512
| -5.27
| -3.03
| -3.564071
| 159,532
|
CCOC(=O)C[NH+](CC(=O)NC[C@@H]1CC[NH+](CC(F)(F)F)C1)CC1CC1
|
C67410403_decoy
|
CXCR4
|
Decoy
| 0
| -7.92072
| -6.83
| -2.09
| -4.082296
| 85,734
|
COc1cc(C[NH2+]CCCSc2nnnn2-c2ccccc2)cc(Cl)c1OCc1ccccc1C
|
C40742465_decoy
|
MK14
|
Decoy
| 0
| -8.59862
| -5.07
| -2.19
| -4.299631
| 161,467
|
Cc1cc(NC(=O)CSc2n[nH]c(N/N=C/c3ccc([N+](=O)[O-])cc3)n2)ccc1Br
|
C58993639_decoy
|
MK14
|
Decoy
| 0
| -8.1475
| -7.23
| -2.14
| -5.784884
| 162,264
|
Cc1c(C(=O)Nc2sc3c(c2C(=O)N[C@H]2CCS(=O)(=O)C2)CC[C@H](C)C3)oc2ccc(Cl)cc12
|
C16391769_decoy
|
MK14
|
Decoy
| 0
| -7.86238
| -5.45
| -2.25
| -3.72063
| 163,040
|
CCO[C@H]1[C@H](NC(=O)c2cccnc2)c2ccccc2C12CCN(C(=O)/C=C/C(C)C)CC2
|
C11787750_decoy
|
MK14
|
Decoy
| 0
| -9.39838
| -4.33
| -2.33
| -4.657849
| 174,932
|
Cc1coc2c(C)c3oc(=O)c(CC(=O)Nc4ccc5c(c4)OCO5)c(C)c3cc12
|
C04089234_decoy
|
MK14
|
Decoy
| 0
| -7.13776
| -5.73
| -3.59
| -4.100873
| 161,273
|
CN(C)c1ccc([C@H](CNC(=O)CN2C(=O)NC3(CCCC3)C2=O)C2=c3ccccc3=[NH+]C2)cc1
|
C63819104_decoy
|
WEE1
|
Decoy
| 0
| -8.4376
| -8.67
| -3.74
| -8.546011
| 114,947
|
CN(C)CCCc1c(CN(C)[C@H]2CCCc3cccnc32)ncc2ccccc12
|
CHEMBL1096504_active
|
CXCR4
|
Active
| 1
| -9.22277
| -8.02
| -1.57
| -8.721368
| 82,597
|
Cc1ccccc1C[NH+]1CCC(C[NH+](Cc2ccc(CO)o2)C[C@@H]2CCCO2)CC1
|
C11763078_decoy
|
MK14
|
Decoy
| 0
| -8.14253
| -6.69
| -3.4
| -5.870458
| 160,524
|
N#C[C@]12CCCC[C@@H]1C[C@@H]1CCCC[C@]1(C#N)N2CCO
|
C20790429_decoy
|
MK14
|
Decoy
| 0
| -5.17319
| -3.89
| -0.72
| -2.158376
| 163,704
|
Cc1c(C[NH2+]C2CCC(C)CC2)c(C(=O)[O-])c(C)n1Cc1ccccc1Cl
|
C21024543_decoy
|
MK14
|
Decoy
| 0
| -6.30902
| -6.71
| -2.84
| -5.72752
| 169,742
|
Cc1cc[nH+]c(N[C@@H](c2ccccn2)c2c(NC(=O)c3ccco3)sc3c2CCCC3)c1
|
C38547398_decoy
|
WEE1
|
Decoy
| 0
| -9.15067
| -5.33
| -3.59
| -5.641959
| 111,023
|
O=C(C[C@H]1Sc2ccccc2NC1=O)N/N=C/c1ccccc1[N+](=O)[O-]
|
C04606677_decoy
|
WEE1
|
Decoy
| 0
| -5.66831
| -5.34
| -0.43
| -4.085546
| 112,254
|
NS(=O)(=O)c1cccc(NC(=O)CCC2=c3cc(F)ccc3=[NH+][C@H]2c2ccc(F)cc2)c1
|
C63153332_decoy
|
MK14
|
Decoy
| 0
| -6.8653
| -5.62
| -2.09
| -3.678328
| 160,714
|
CC[C@H]([NH3+])[C@H](c1cccnc1)[NH+](C)Cc1csc(Br)c1
|
C43347888_decoy
|
CXCR4
|
Decoy
| 0
| -10.096
| -7.33
| -1.11
| -10.247465
| 85,062
|
COc1cccc([C@H](C[NH+]2CCN(S(=O)(=O)c3cccc(OC)c3)CC2)OCc2ccc(C#N)cc2)c1
|
C23453946_decoy
|
WEE1
|
Decoy
| 0
| -8.05898
| -8.4
| -2.46
| -7.073184
| 111,968
|
Cc1cc(C)c(NC(=O)c2ccccc2NC(=O)[C@@H]2CC(=O)N(c3ccc(Br)cc3)C2)c(C)c1
|
C35166836_decoy
|
WEE1
|
Decoy
| 0
| -7.52781
| -9.15
| -2.36
| -6.988568
| 111,852
|
CC(C)Sc1ccc(C(=O)Nc2nc3ccc4ccccc4c3s2)cc1
|
C09620162_decoy
|
MK14
|
Decoy
| 0
| -9.15304
| -4.78
| -4.13
| -5.293262
| 185,233
|
C[C@H](NC(=O)[C@@H]1[C@H]2C[C@H]3c4[nH]c5ccccc5c4CC[NH+]3C[C@@H]2CC[C@@H]1O)c1ccccc1
|
C39227982_decoy
|
MK14
|
Decoy
| 0
| -7.4926
| -5.61
| -3.39
| -3.436602
| 171,850
|
CC(C)([NH3+])C(=O)N[C@H](CC1=c2ccccc2=[NH+]C1)C(=O)N1CCC2(CCc3ccccc3O2)CC1
|
C52541747_decoy
|
MK14
|
Decoy
| 0
| -6.58761
| -5.78
| -3.3
| -3.600017
| 167,411
|
CCc1ccc([C@@H]2CC(=O)N(c3sc4c(c3C#N)CCCC4)C3=C2C(=O)CCC3)cc1
|
C01430889_decoy
|
MK14
|
Decoy
| 0
| -8.51399
| -6.48
| -1.51
| -4.875486
| 172,235
|
CCn1c(N2CC[NH+](C)CC2)c(/C=C2\SC(=S)N(C[C@@H]3CCCO3)C2=O)c(C)c(C#N)c1=O
|
C33467691_decoy
|
MK14
|
Decoy
| 0
| -6.25176
| -6.44
| -1.54
| -5.013343
| 166,791
|
CC(C)(CNC(=O)CO/N=C1\C=C[C@@]2(C)C(=C1)CC[C@H]1[C@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O)[C@H](O)C(=O)[O-]
|
C35363846_decoy
|
MK14
|
Decoy
| 0
| -7.61133
| -6.24
| -3.12
| -4.011385
| 186,192
|
ClCc1csc(CCOc2ccc(Cl)cc2Br)n1
|
C37303274_decoy
|
MK14
|
Decoy
| 0
| -8.69784
| -6
| -0.9
| -10.862646
| 174,700
|
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