Search is not available for this dataset
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+]C[C@@H](CC(=O)[O-])c1ccc2c(c1)OCO2
|
C57515469_decoy
|
CXCR4
|
Decoy
| 0
| -6.0026
| -6.7
| -1.56
| -2.920403
| 85,480
|
CCCC[C@@]1(C(=O)[O-])[NH2+][C@@H](c2c(C)n(C)n(-c3ccccc3)c2=O)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]21
|
C43212221_decoy
|
MK14
|
Decoy
| 0
| -5.85514
| -5.48
| -2.74
| -4.243328
| 164,314
|
CCCN1C(=O)[C@H]2[C@@H](C(=O)Nc3ccc(C)c(C)c3)[C@H]3C=C[C@@]2(O3)[C@H]1C(=O)N[C@@H]1CCC[C@H](C)[C@@H]1C
|
C35394266_decoy
|
WEE1
|
Decoy
| 0
| -9.03647
| -7.3
| -3.15
| -6.547293
| 111,588
|
CC(C)c1ccc(NC(=O)[C@@H]2C[C@H]3CCC[NH+]3[C@]23C(=O)Nc2ccccc23)cc1
|
C06894662_decoy
|
MK14
|
Decoy
| 0
| -6.17606
| -4.93
| -1.06
| -2.773832
| 171,931
|
Cc1ccc([C@H](C)NS(=O)(=O)c2ccnc(NN)c2)cc1
|
C49560642_decoy
|
WEE1
|
Decoy
| 0
| -6.64116
| -8.38
| -1.51
| -8.949087
| 112,489
|
Nn1c(SCC(=O)Nc2ccc3c(c2)OC2(CCCC2)O3)nnc1-c1ccc(Cl)cc1Cl
|
C36855873_decoy
|
MK14
|
Decoy
| 0
| -9.40841
| -5.95
| -2.11
| -5.261784
| 159,252
|
OC1=N[C@H](/C=C/c2ccco2)Nc2sc3c(c21)CCCC3
|
C03186543_decoy
|
MK14
|
Decoy
| 0
| -9.05562
| -7.87
| -1.43
| -6.561599
| 176,496
|
C=CCN1[C@@H](SCC2[NH+]=c3ccccc3=[NH+]2)NN[C@H]1c1ccc(Cl)cc1
|
C63162958_decoy
|
MK14
|
Decoy
| 0
| -7.88472
| -4.63
| -2.66
| -4.531707
| 157,856
|
CN(c1cc(N)cc(S(N)(=O)=O)c1)C1CCCCCC1
|
C37934297_decoy
|
WEE1
|
Decoy
| 0
| -8.18398
| -8.27
| -0.17
| -8.774527
| 115,563
|
Cc1cc(O)c(C[NH+]2CCN(c3ccc(F)cc3)CC2)c2c1C(=O)/C(=C/c1ccc3c(c1)OCO3)O2
|
C41585565_decoy
|
MK14
|
Decoy
| 0
| -6.88263
| -5.46
| -2.35
| -3.370551
| 172,910
|
Fc1ccc(-c2n[nH]cc2C[NH2+][C@H](Cn2cccn2)c2ccccc2)c(F)c1
|
C11936701_decoy
|
MK14
|
Decoy
| 0
| -5.95667
| -7.02
| -1.58
| -3.973844
| 169,627
|
O=C(NC1CCCCC1)[C@H](CCO)Sc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCCC3
|
C00723944_decoy
|
WEE1
|
Decoy
| 0
| -10.7758
| -8.82
| -4.86
| -9.121458
| 116,908
|
N#CC1=C(N)OC2=c3ccccc3=[NH+]C(=O)[C@H]2[C@@H]1c1ccccc1C(F)(F)F
|
C39315451_decoy
|
MK14
|
Decoy
| 0
| -4.96716
| -5.32
| -1.97
| -2.48699
| 173,650
|
CC[C@H](C(=O)N(CC(=O)N1c2ccccc2-n2cccc2[C@H]1c1ccc(OC)cc1)C1CC1)c1ccccc1
|
C16569302_decoy
|
MK14
|
Decoy
| 0
| -5.45805
| -5.86
| -2.9
| -4.764689
| 174,241
|
Cc1cc(C)c2c3c(sc2n1)[C@H](c1ccc(F)cc1)C(C#N)=C(N)O3
|
C00659929_decoy
|
WEE1
|
Decoy
| 0
| -7.61246
| -8.17
| -0.12
| -5.915081
| 114,655
|
O=C([C@H]1Nc2cc(C(F)(F)F)ccc2S(=O)(=O)N1)N1CCN(c2cccc(C(F)(F)F)c2)CC1
|
C64775297_decoy
|
WEE1
|
Decoy
| 0
| -7.93786
| -9.5
| -1.84
| -8.340877
| 115,103
|
Cc1ccc(NC(=O)[C@H]2[C@H]3C(=O)N(CCC(C)C)[C@H](C(=O)N[C@@H]4CCC[C@H](C)[C@@H]4C)[C@]34C=C[C@H]2O4)cc1C
|
C09777234_decoy
|
WEE1
|
Decoy
| 0
| -9.85116
| -9.29
| -3.94
| -8.078408
| 114,810
|
Cc1ccc(-n2c(S[C@@H](C)C(=O)Nc3ccccc3)nc3sc4c(c3c2=O)CC(C)(C)SC4)cc1
|
C01836387_decoy
|
MK14
|
Decoy
| 0
| -7.41515
| -5.65
| -3.36
| -3.629407
| 179,577
|
Cc1c([N+](=O)[O-])ccc2c1N[C@@H](c1cccc(Cl)c1Cl)[C@H]1CC=C[C@H]21
|
C14476925_decoy
|
MK14
|
Decoy
| 0
| -5.98149
| -0.86
| -1.88
| -1.512227
| 159,741
|
N#Cc1cccnc1N1CCN(C(=O)NNC(=O)CC2CCCCC2)CC1
|
C67103703_decoy
|
MK14
|
Decoy
| 0
| -6.85272
| -5.77
| -2.78
| -5.109259
| 182,220
|
CCn1c(SCC(=O)Nc2cccc(S(=O)(=O)/N=C3\CCCCCN3)c2)nnc1-c1ccco1
|
C12632150_decoy
|
MK14
|
Decoy
| 0
| -8.33893
| -7.18
| -2.79
| -5.643528
| 164,071
|
CC(C)CCC[C@@H](C)NC(=O)c1c(N)n(CCc2ccccc2)c2nc3ccccc3nc12
|
C08871072_decoy
|
MK14
|
Decoy
| 0
| -6.78468
| -5.42
| -3.6
| -3.610724
| 178,746
|
CC(C)CCNC(=O)[C@@H](NC(=O)[C@@H]1CC2=c3ccccc3=[NH+][C@H]2[C@H]2c3ccccc3C(=O)N21)C(C)C
|
C63383799_decoy
|
MK14
|
Decoy
| 0
| -5.73857
| -5.57
| -3.02
| -3.674655
| 168,304
|
CCCCOc1ccc(Br)cc1[C@H]1C2=C(CC(C)(C)CC2=O)Nc2nnnn21
|
C40923731_decoy
|
MK14
|
Decoy
| 0
| -6.85851
| -5.36
| -1.46
| -3.337196
| 184,511
|
COc1ccc(C)cc1NC(=O)CSc1nc2ccc(Cl)cc2c(=O)n1CC(C)C
|
C09091552_decoy
|
MK14
|
Decoy
| 0
| -6.96225
| -6.47
| -1.82
| -5.330229
| 166,230
|
C[C@H](OC(=O)CCN1c2ccccc2Sc2ccccc21)C(=O)Nc1ccc(S(N)(=O)=O)cc1
|
C03357393_decoy
|
MK14
|
Decoy
| 0
| -7.49017
| -6.61
| -4.03
| -4.148414
| 184,922
|
Cc1ccc(F)c2c1N(C(=O)C(=O)NC[C@@H](O)c1ccc(F)c(F)c1)CCC2
|
C66984620_decoy
|
MK14
|
Decoy
| 0
| -5.69462
| -6.39
| -3.54
| -3.376822
| 193,416
|
O=C(N/N=C/c1ccccc1O)[C@@H]1N=NC=C1I
|
C39699534_decoy
|
MK14
|
Decoy
| 0
| -7.45369
| -4.16
| -0.82
| -3.128404
| 192,748
|
COc1ccc(CC(=O)N[C@@H](C(=O)NC2[NH+]=c3ccccc3=[NH+]2)C(C)C)c(Cl)c1
|
C65305792_decoy
|
CXCR4
|
Decoy
| 0
| -9.46192
| -8.36
| -3.74
| -4.37221
| 83,331
|
CC(C)[NH+](C)CC[NH2+]C[C@@H](O)c1ccc(S(C)(=O)=O)cc1
|
C54112671_decoy
|
CXCR4
|
Decoy
| 0
| -7.4596
| -6.47
| -2.37
| -6.845643
| 84,770
|
CSC1=NC2=[NH+]C3=C([C@H](c4cccs4)Oc4ccccc43)[C@H](c3ccc(Br)cc3)N2N1
|
C02253808_decoy
|
MK14
|
Decoy
| 0
| -7.70258
| -4.37
| -1.97
| -3.110574
| 191,793
|
CSc1ccc(Cl)c(C(=O)OCC(=O)C2=c3ccccc3=[NH+][C@@H]2C)c1
|
C40033996_decoy
|
MK14
|
Decoy
| 0
| -8.06435
| -5.31
| -2.21
| -4.842933
| 161,050
|
COc1ccc2c(c1)=C(CC[NH2+]C[C@H]1C(=O)O[C@@H]3C[C@@]4(C)CCC[C@H](C)[C@@]45O[C@H]5[C@@H]31)C[NH+]=2
|
C63463080_decoy
|
MK14
|
Decoy
| 0
| -7.57154
| -5.76
| -4.75
| -3.817271
| 167,700
|
CC[NH2+][C@@H](c1ccc2c(c1)NC(=O)CO2)c1ccc(Cl)s1
|
C51171698_decoy
|
MK14
|
Decoy
| 0
| -6.47923
| -4.86
| -1.18
| -3.231531
| 159,099
|
Cc1ccccc1C[NH+]1CCC[C@H](C(=O)Nc2ccccc2SCc2ccc(Cl)cc2)C1
|
C44917767_decoy
|
MK14
|
Decoy
| 0
| -9.0204
| -2.38
| -1.73
| -3.903949
| 166,963
|
Cc1n[nH]c2c1[C@H](c1cccc(OCc3c(F)cccc3Cl)c1)C(C#N)=C(N)O2
|
C04997456_decoy
|
MK14
|
Decoy
| 0
| -6.81497
| -5.03
| -0.11
| -3.457802
| 176,923
|
C[C@@H](NC(=O)[C@H](C)[NH+]1CCC(C(=O)NC2CC2)CC1)c1cccc2ccccc12
|
C55913213_decoy
|
MK14
|
Decoy
| 0
| -6.18931
| -6.69
| -2.29
| -3.715172
| 169,402
|
O=C1C[C@@H](c2ccccc2)CC2=C1[C@@H](c1cccc(F)c1)n1ncnc1N2
|
C09332303_decoy
|
MK14
|
Decoy
| 0
| -6.53392
| -5.23
| -1.72
| -3.077778
| 174,159
|
O=C(NCCC1[NH+]=c2ccccc2=[NH+]1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1Cl
|
C63437610_decoy
|
CXCR4
|
Decoy
| 0
| -9.87341
| -7.97
| -1.05
| -7.208744
| 82,814
|
CC(C)Cn1c(N)c(C(=O)CSc2nnnn2-c2ccc(OC(F)(F)F)cc2)c(=O)[nH]c1=O
|
C10999279_decoy
|
MK14
|
Decoy
| 0
| -5.41277
| -5.14
| -2.46
| -3.866104
| 181,830
|
CC(=O)c1cc(C)ccc1OC(=O)[C@@]1(C)Cc2ccc(C)cc2C(=O)O1
|
C11690116_decoy
|
MK14
|
Decoy
| 0
| -5.95159
| -4.88
| -2.14
| -2.663359
| 185,738
|
COc1ccc(C(=O)[C@@H](C)SC2[NH+]=c3cc(C)c(C)cc3=[NH+]2)cc1
|
C63398383_decoy
|
CXCR4
|
Decoy
| 0
| -7.47097
| -8.1
| -2.58
| -3.558442
| 83,571
|
CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)Cc1ccccc1)[C@@H]2c1cccc([N+](=O)[O-])c1
|
C18244265_decoy
|
MK14
|
Decoy
| 0
| -5.59355
| -6.71
| -1.98
| -3.531063
| 167,485
|
O=C1OC(C23CC4CC(CC(C4)C2)C3)=N/C1=C\c1ccc(Cl)c([N+](=O)[O-])c1
|
C05445049_decoy
|
MK14
|
Decoy
| 0
| -7.85491
| -8.28
| -0.44
| -13.067166
| 193,232
|
Cc1ccc(S(=O)(=O)Nc2ccc(Cc3ccc(NS(=O)(=O)c4ccc(C)cc4)cc3)cc2)cc1
|
C00630751_decoy
|
MK14
|
Decoy
| 0
| -8.53213
| -6.09
| -3.34
| -4.421603
| 180,477
|
O=C(C[NH+]1CCC(C2=c3ccccc3=[NH+]C2)CC1)NCCC1=CCCCC1
|
C64742264_decoy
|
MK14
|
Decoy
| 0
| -8.25877
| -4.04
| -1.34
| -3.672923
| 160,964
|
FC(F)SCc1ccc(C[NH2+]Cc2ccc(N3CCOCC3)cc2)o1
|
C67222166_decoy
|
MK14
|
Decoy
| 0
| -9.35544
| -6.5
| -1.48
| -5.7756
| 173,518
|
Cc1ccc2c(c1)=[NH+][C@@H](SCc1noc(CCC(=O)N[C@@H]3S[C@H]4CCCCC4=C3C#N)n1)[NH+]=2
|
C64604216_decoy
|
MK14
|
Decoy
| 0
| -7.45687
| -4.87
| -4.37
| -3.682741
| 167,420
|
C[C@H]1CCCC[C@@]12NC(=O)N(CC(=O)Nc1ccc3c(c1)OCO3)C2=O
|
C04515472_decoy
|
MK14
|
Decoy
| 0
| -7.30285
| -5.2
| -1.82
| -4.528563
| 182,173
|
CC[C@H](C)NC(=O)C[NH+]1CCN(S(=O)(=O)c2ccc(Br)s2)CC1
|
C09478767_decoy
|
MK14
|
Decoy
| 0
| -8.52564
| -4.2
| -2.63
| -3.735913
| 158,276
|
C[C@@H]1CNc2cc3c(cc2N1Cc1cccs1)OCO3
|
C57924777_decoy
|
MK14
|
Decoy
| 0
| -7.85802
| -4.24
| -0.81
| -2.96128
| 170,661
|
COCc1nnc(SCC(=O)Nc2ccc(S(=O)(=O)N3CCC[C@H](C)C3)cc2)n1N
|
C20904912_decoy
|
MK14
|
Decoy
| 0
| -8.49373
| -6.19
| -3.04
| -4.825826
| 181,840
|
COc1ccc2[nH]c3c(c2c1)CC[NH2+][C@H]3c1c(O)n(CCc2ccccc2)c(S)nc1=O
|
C09318516_decoy
|
MK14
|
Decoy
| 0
| -9.08156
| -5.3
| -3.29
| -4.216094
| 171,829
|
C[C@@H]1[C@H](C)CCC[C@@H]1NC(=O)/C=C1\Sc2ccccc2NC1=O
|
C04931727_decoy
|
MK14
|
Decoy
| 0
| -7.77463
| -4.59
| -1.27
| -3.161328
| 159,022
|
CCC1CCC(NC(=O)c2ccoc2C)(/C(N)=N/O)CC1
|
C40372723_decoy
|
WEE1
|
Decoy
| 0
| -7.24098
| -4.56
| -0.57
| -4.864955
| 112,473
|
CC[C@H](Oc1ccc2c(c1)[C@H](c1ccc(F)cc1)N(C(=O)C(C)(C)C)CC2)C(=O)N1CC[NH2+][C@@H](C)C1
|
C35860855_decoy
|
MK14
|
Decoy
| 0
| -6.84462
| -5.49
| -4.28
| -3.688619
| 172,893
|
C[C@@H](NC(=O)C[NH+]1CCN(S(=O)(=O)c2ccc(Br)s2)CC1)c1ccc(F)cc1
|
C31581964_decoy
|
MK14
|
Decoy
| 0
| -9.45056
| -5.11
| -0.99
| -4.29408
| 192,389
|
COc1ccc(C(=O)c2sc(Nc3cc(C)ccc3C)c(S(=O)(=O)c3ccc(OC)cc3)c2N)cc1
|
C33058463_decoy
|
WEE1
|
Decoy
| 0
| -9.17004
| -8.84
| -1.35
| -9.70046
| 115,332
|
CC1=C(C(=O)Nc2ccccc2)[C@H](c2cccc(NC(=O)/C=C/c3ccccc3)c2)N2CCCSC2=[NH+]1
|
C35745957_decoy
|
MK14
|
Decoy
| 0
| -7.69204
| -5.77
| -3.46
| -4.130994
| 160,799
|
CCOc1ccc(C(=O)N2CCC(C3[NH+]=c4ccccc4=[NH+]3)CC2)cc1
|
C63206021_decoy
|
CXCR4
|
Decoy
| 0
| -8.14429
| -6.61
| -1.96
| -6.512862
| 84,168
|
CCCCNc1ncnc2c1sc1nc(-c3ccco3)c3c(c12)CC(C)(C)OC3
|
C01805663_decoy
|
MK14
|
Decoy
| 0
| -9.59271
| -4.55
| -2.04
| -3.785453
| 189,875
|
C[C@H]1CCC[NH+]([C@@H](c2ccc(Br)cc2)c2sc3nc(-c4ccco4)nn3c2[O-])C1
|
C22852069_decoy
|
MK14
|
Decoy
| 0
| -7.33721
| -6.75
| -5.51
| -3.982884
| 170,492
|
COc1cc(/C=N/NC(=O)Cc2cccs2)cc(Br)c1O
|
C01474986_decoy
|
MK14
|
Decoy
| 0
| -8.37632
| -4.6
| -2.79
| -3.982125
| 169,676
|
CCNC(=O)N1CCC2=c3cc(C)ccc3=[NH+][C@@H]2[C@@]12C(=O)N(C)c1ccccc12
|
C63384786_decoy
|
MK14
|
Decoy
| 0
| -4.13943
| -7.16
| -2.45
| -3.015616
| 166,908
|
Cc1ccc(Sc2ncnc(Nc3cccc4[nH+]c(C)ccc34)c2N)cc1
|
C40783453_decoy
|
MK14
|
Decoy
| 0
| -6.37473
| -8.69
| -3.86
| -4.485978
| 167,003
|
O=C(NCc1ccccc1C(F)(F)F)[C@H]1CC12CC[NH+](C[C@@H]1C=NN=C1c1ccc(F)cc1)CC2
|
C39354725_decoy
|
WEE1
|
Decoy
| 0
| -8.98373
| -5.84
| -2.05
| -5.670126
| 116,177
|
CCOc1ccc2c(=O)c3c(oc2c1)C(=O)N(CCC[NH+](CC)CC)[C@@H]3c1cccc(Br)c1
|
C38727103_decoy
|
MK14
|
Decoy
| 0
| -9.61076
| -4.66
| -2.28
| -4.96956
| 172,853
|
CCC(=O)N1CCc2ccc(OCc3ccc(C(=O)N4CC[NH2+][C@H](C)C4)o3)cc2[C@@H]1c1cccc(F)c1
|
C35863308_decoy
|
WEE1
|
Decoy
| 0
| -9.8562
| -8.3
| -3.01
| -7.651127
| 112,076
|
Cc1cc(NC(=O)[C@H]2CNc3ccccc3O2)ccc1Br
|
C19514806_decoy
|
WEE1
|
Decoy
| 0
| -7.90538
| -8.7
| -0.49
| -7.901896
| 114,664
|
Clc1ccc([C@H]2Oc3ccc(Cl)cc3C3=Nc4ncnn4[C@@H](c4cccs4)[C@@H]32)cc1
|
C49937968_decoy
|
MK14
|
Decoy
| 0
| -7.66978
| -5.18
| -3.14
| -3.039036
| 174,807
|
Cc1c(C(=O)N2CCCCC2)sc2nc(Cc3ccccc3)[nH]c(=O)c12
|
C17320449_decoy
|
MK14
|
Decoy
| 0
| -8.3229
| -5.07
| -1.84
| -3.970411
| 188,693
|
CC[C@@H]1NN[C@@H](NC(=O)[C@@H]2CC(=O)N(CCc3c[nH]c4ccc(C)cc34)C2)S1
|
C39147130_decoy
|
MK14
|
Decoy
| 0
| -8.02913
| -6.82
| -1.14
| -4.402099
| 180,143
|
CCCN(CCC)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C#N)CC(C)(C)[NH2+]C3(C)C)cc1
|
C08881703_decoy
|
MK14
|
Decoy
| 0
| -8.70784
| -4.62
| -2.19
| -4.336775
| 180,773
|
Cc1ccc([C@@H]2C3=C(CCCC3=O)Nc3[nH]c(SCc4ccc([N+](=O)[O-])cc4)nc(=O)c32)s1
|
C35532273_decoy
|
MK14
|
Decoy
| 0
| -7.50127
| -5.54
| -2.8
| -3.768165
| 181,614
|
CC[NH+](CC)[C@@H](CNC(=O)[C@H]1COc2ccccc2O1)c1ccccc1Cl
|
C22681748_decoy
|
CXCR4
|
Decoy
| 0
| -9.02952
| -7.41
| -1.66
| -7.213538
| 85,957
|
COc1ccc(O)c(/C=N/c2ccccc2I)c1
|
C05286845_decoy
|
MK14
|
Decoy
| 0
| -8.64626
| -6.41
| -1.2
| -11.061515
| 157,983
|
COc1cc2c(cc1O)CCN1N[P@@](=O)(Cc3ccccc3)OC[C@H]21
|
C39464076_decoy
|
MK14
|
Decoy
| 0
| -7.64756
| -5.61
| -1.15
| -3.806061
| 170,393
|
Cc1ccc(S(=O)(=O)N2CCCC[C@H]2CCNC(=O)C(=O)Nc2cccc(C(F)(F)F)c2)cc1
|
C38560748_decoy
|
WEE1
|
Decoy
| 0
| -8.83759
| -8.85
| -4.3
| -6.327362
| 116,139
|
CCOC(=O)c1[nH]c(C)c(C(=O)C[C@]2(O)C(=O)N(CCc3ccccc3)c3ccc(Cl)cc32)c1C
|
C08923098_decoy
|
MK14
|
Decoy
| 0
| -6.41154
| -5.19
| -4.12
| -4.136446
| 180,027
|
Cc1cc(C)c(O)c(NC(=S)NC(=O)COc2ccc(Cl)cc2Cl)c1
|
C05612758_decoy
|
MK14
|
Decoy
| 0
| -9.26112
| -2.47
| -1.79
| -4.596771
| 171,225
|
[NH3+][C@H]1C[C@@H]1NS(=O)(=O)c1c(Cl)cc(Cl)cc1Cl
|
C36264249_decoy
|
CXCR4
|
Decoy
| 0
| -8.42907
| -6.94
| -1.88
| -10.856081
| 84,593
|
C[C@@H]1CCC[C@H](NC(=O)NC(=O)CC(C)(C)CC(=O)[O-])C1
|
C61827665_decoy
|
WEE1
|
Decoy
| 0
| -6.4852
| -5.46
| -3.44
| -4.137924
| 112,546
|
Cc1ccc(S(=O)(=O)Nc2c(C)cc(O)c(Cl)c2C)cc1
|
C00245107_decoy
|
MK14
|
Decoy
| 0
| -7.72737
| -6.44
| -0.41
| -8.500812
| 187,436
|
Cc1cccc2c1N(S(=O)(=O)c1ccc(C(C)(C)C)cc1)CC[C@@H]2O
|
C62553091_decoy
|
MK14
|
Decoy
| 0
| -5.95939
| -5.26
| -5.7
| -3.134463
| 188,768
|
O=C(CCCc1ccc2[nH]c(=O)[nH]c2c1)NC[C@]1(O)CCCc2ccccc21
|
C66929955_decoy
|
MK14
|
Decoy
| 0
| -8.37806
| -6.85
| -1.77
| -5.275324
| 174,070
|
C[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(NC(=S)N(Cc3ccccc3)Cc3ccccc3)cc2)C1
|
C39970911_decoy
|
MK14
|
Decoy
| 0
| -9.12564
| -4.27
| -6.75
| -5.021461
| 179,615
|
CCC[C@@H](C)NC(=O)[C@@H](C)Oc1c(Cl)cc(Cl)cc1C[NH3+]
|
C35661875_decoy
|
MK14
|
Decoy
| 0
| -9.46186
| -6.17
| -1.7
| -11.406501
| 167,577
|
Fc1ccc(-c2ncn(C3CCNCC3)c2-c2ccnc(Nc3ccccc3)n2)cc1
|
CHEMBL97550_active
|
MK14
|
Active
| 1
| -6.50329
| -5
| -0.16
| -2.851373
| 157,292
|
N#C/C(=C\c1cn(Cc2ccc(Cl)cc2Cl)nc1-c1ccccc1)C1[NH+]=c2ccccc2=[NH+]1
|
C39703024_decoy
|
CXCR4
|
Decoy
| 0
| -9.8803
| -9.91
| -0.87
| -8.372341
| 83,560
|
CCc1cc(=O)oc2c(C)c(OC(=O)[C@H](CC3=c4ccccc4=[NH+]C3)NC(=O)OCc3ccccc3)ccc12
|
C63350666_decoy
|
MK14
|
Decoy
| 0
| -6.43248
| -6.13
| -4.49
| -4.051241
| 162,670
|
O=C(NCc1ccc2c(c1)OCO2)NC[C@H]1CCN(c2ccc(F)c(F)c2)C1
|
C60127466_decoy
|
MK14
|
Decoy
| 0
| -7.01515
| -5.64
| -1.68
| -3.643852
| 188,016
|
CCOc1ccc([C@@H]2[C@H]3N=C4C=CC=C[C@H]4[C@@H]3CC[NH+]2C[C@@H]2C=CN=N2)cc1
|
C39515745_decoy
|
CXCR4
|
Decoy
| 0
| -8.36545
| -7.61
| -0.9
| -7.169333
| 85,804
|
C[C@H](c1ccc(S(N)(=O)=O)cc1)N(C)C(=O)c1cc2cc([N+](=O)[O-])ccc2s1
|
C45527470_decoy
|
MK14
|
Decoy
| 0
| -8.19642
| -4.89
| -1.67
| -3.685178
| 182,659
|
C[C@H]1NNC(=O)C2=C1[C@@H](C)O[C@H]2NC(=O)CS[C@@H]1N=C2CCCC[C@@H]2N1c1ccccc1
|
C40001712_decoy
|
MK14
|
Decoy
| 0
| -8.30672
| -6.54
| -1.54
| -5.137009
| 163,518
|
COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H]2C[C@@H]([NH+]3CC[C@@H](O)C3)C[C@@H](c3ccc(F)c(F)c3)N12
|
C12603047_decoy
|
MK14
|
Decoy
| 0
| -8.64993
| -5.45
| -3.01
| -3.763965
| 176,835
|
Cc1c(C(=O)Nc2sc3c(c2C(=O)N[C@H]2CCS(=O)(=O)C2)CC[C@H](C)C3)oc2ccc(F)cc12
|
C40038330_decoy
|
WEE1
|
Decoy
| 0
| -9.47687
| -11.07
| -1.64
| -9.282492
| 116,344
|
O=C([C@H]1Cc2ccccc2CN1Cc1cc(Cl)ccc1O)N1CCCCCC1
|
C35048246_decoy
|
MK14
|
Decoy
| 0
| -6.85288
| -4.94
| -0.52
| -4.158161
| 176,352
|
COc1ccc2cc3n(c2c1)C[C@](C)(C(=O)NC1CCCCCC1)N(Cc1ccco1)C3=O
|
C21857903_decoy
|
MK14
|
Decoy
| 0
| -6.40379
| -5.94
| -3.14
| -3.65014
| 177,597
|
C[C@@H]1C[C@H](C)C[NH+](Cc2ccccc2CNC(=O)CNC(=O)/C=C/c2ccccc2)C1
|
C59060797_decoy
|
MK14
|
Decoy
| 0
| -8.30643
| -5.82
| -1.71
| -6.057545
| 171,057
|
CCC/C=C/[C@@H](C(=O)NCS(=O)(=O)c1ccc(C)cc1)N(Cc1ccco1)C(=O)c1cccc(O)c1O
|
C36500790_decoy
|
MK14
|
Decoy
| 0
| -5.78481
| -5.72
| -4.26
| -3.671213
| 185,000
|
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.