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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
⌀ |
|---|---|---|---|---|---|---|---|---|---|
Cc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccccc2C(F)(F)F)cc1
|
C08846696_decoy
|
MK14
|
Decoy
| 0
| -6.20111
| -4.77
| -1.34
| -2.679707
| 159,983
|
CCc1cccc(CC)c1N1C(=O)[C@@H]2[C@@H](C1=O)[C@](CO)(C(=O)[O-])[NH2+][C@H]2c1cc2ccccc2o1
|
C33626390_decoy
|
MK14
|
Decoy
| 0
| -6.20189
| -5.35
| -2.16
| -3.136035
| 179,196
|
COc1ccc(S(=O)(=O)N(Cc2ccccc2)C[C@H]2C=c3cc4c(cc3=[NH+]C2=O)OCCO4)cc1
|
C39325227_decoy
|
MK14
|
Decoy
| 0
| -5.50678
| -4.95
| -3.1
| -3.224281
| 166,845
|
Cc1cccc(NC(=O)N2CC[NH+](CCN(CC3=CC[C@H]4C[C@@H]3C4(C)C)C(=O)NC(C)C)CC2)c1
|
C35000843_decoy
|
MK14
|
Decoy
| 0
| -7.5601
| -4.58
| -3.03
| -4.827339
| 180,790
|
CCN(Cc1ccc(Cl)s1)C(=O)CN1C(=O)N[C@](C)(c2cccc(-n3cnnn3)c2)C1=O
|
C13987960_decoy
|
MK14
|
Decoy
| 0
| -9.62247
| -8.09
| -1.79
| -8.246616
| 192,986
|
CC(C)c1ccc(Oc2ccc(S(C)(=O)=O)cc2N)cc1
|
C35329864_decoy
|
MK14
|
Decoy
| 0
| -7.50281
| -5.3
| -0.53
| -4.52129
| 184,188
|
CC(C)(C)n1ccnc(Sc2ccc(N)cc2)c1=O
|
C61770026_decoy
|
MK14
|
Decoy
| 0
| -6.98829
| -3.79
| -0.79
| -2.908993
| 158,963
|
Cc1cc(O[C@H](C)C(=O)N/N=C2\[NH+]=C(N)c3ccccc32)cc(C)c1Cl
|
C16269388_decoy
|
CXCR4
|
Decoy
| 0
| -9.41272
| -7.47
| -4.27
| -3.873974
| 84,273
|
O=C(CCn1c(=O)oc2cc(Cl)ccc21)n1c(=O)oc2ccccc21
|
C01087785_decoy
|
MK14
|
Decoy
| 0
| -5.51989
| -4.93
| -1.5
| -2.657708
| 171,776
|
CCOc1ccc2c(c1)=[NH+][C@@H](SCC(=O)N[C@H]1Nc3cc(OC)ccc3S1)[NH+]=2
|
C63426867_decoy
|
MK14
|
Decoy
| 0
| -6.88929
| -4.49
| -2.08
| -3.290398
| 160,212
|
Cc1ccc(-c2n[nH]c(=S)n2CCC(=O)NC[C@@H]2CCCC[NH+]2Cc2ccccc2)cc1
|
C60162245_decoy
|
MK14
|
Decoy
| 0
| -7.96103
| -5.7
| -3.02
| -4.568909
| 179,018
|
O=c1[nH]c(CSc2nnc(Nc3ccc(F)cc3)s2)nc2scc(-c3ccc(F)cc3)c12
|
C24504006_decoy
|
MK14
|
Decoy
| 0
| -9.28142
| -8.36
| -2.2
| -8.112846
| 170,192
|
O=C1NC(=O)C2(CCC(C(=O)N[C@H]3CCCC[C@H]3Cc3ccccc3)CC2)N1
|
C67300583_decoy
|
MK14
|
Decoy
| 0
| -7.94285
| -4.8
| -2.35
| -4.456744
| 158,471
|
CCn1c(SCC(=O)Nc2sc(C)c(C)c2C(N)=O)nnc1[C@@H](C)Oc1ccccc1Cl
|
C39967379_decoy
|
MK14
|
Decoy
| 0
| -9.04586
| 5.2
| -1.24
| -0.604982
| 182,008
|
CCn1c(S[C@@H](C)C(=O)Nc2ccc(Cl)cc2)nnc1C1CC1
|
C07618420_decoy
|
CXCR4
|
Decoy
| 0
| -8.38342
| -6.21
| -1.88
| -6.842596
| 84,396
|
CO[C@H]1C(=O)c2cc3c(cc2[C@@H](c2cccc(Br)c2)[C@@H]1C(=O)c1ccccc1O)OCO3
|
C39486225_decoy
|
MK14
|
Decoy
| 0
| -6.24138
| -5.3
| -5.44
| -4.026271
| 158,102
|
COc1ccc([C@@H](CNC(=O)[C@H](CC(C)C)N2C(=O)[C@H]3CC=CC[C@H]3C2=O)[NH+]2CCCCC2)cc1
|
C23058449_decoy
|
MK14
|
Decoy
| 0
| -6.92333
| -4.83
| -2.42
| -3.431938
| 188,603
|
C[C@H](NC(=O)N[C@H](C)C1CC1)c1ccc(S(N)(=O)=O)cc1
|
C65451796_decoy
|
WEE1
|
Decoy
| 0
| -7.53975
| -4.95
| -1.29
| -5.447582
| 112,501
|
CCCCNC(=O)[C@H](c1ccccc1O)N(Cc1ccc(C)o1)C(=O)C(c1ccccc1)c1ccccc1
|
C36600213_decoy
|
MK14
|
Decoy
| 0
| -5.17969
| -5.71
| -4.45
| -3.137199
| 164,511
|
CCCCCNC(=O)c1cc2cc(N(C)S(=O)(=O)c3ccc(Br)cc3)ccc2s1
|
C13584553_decoy
|
MK14
|
Decoy
| 0
| -9.4455
| -5.54
| -1.52
| -5.128248
| 179,442
|
Cc1ccc2c(c1)c1c3n2CC[NH+](C[C@H](O)C[NH+]2CCCCCC2)[C@H]3CCC1
|
C03905736_decoy
|
MK14
|
Decoy
| 0
| -6.48215
| -5.92
| -2.87
| -4.21218
| 160,922
|
CCN(C(=O)c1oc2c(c1C)/C(=N/NC(N)=S)CC(C)(C)C2)c1cccc2ccccc12
|
C39856221_decoy
|
MK14
|
Decoy
| 0
| -6.91286
| -6.96
| -1.99
| -4.066244
| 168,862
|
COC(=O)[C@@H]1Sc2nc(C[NH+](C)CC3=C(C)N=N[C@@H]3C)ccc2[C@@H]1NC(=O)c1ccccc1C
|
C39357786_decoy
|
MK14
|
Decoy
| 0
| -7.98557
| -7.27
| -3.93
| -4.81669
| 182,807
|
CC(=O)N1CCc2cc(S(=O)(=O)N[C@@H](CC(C)C)C(=O)Nc3ccc(Br)cc3)ccc21
|
C20232709_decoy
|
MK14
|
Decoy
| 0
| -8.0136
| -5.64
| -4.25
| -4.017095
| 183,940
|
Cc1ccc2cc([C@H](c3nnnn3Cc3ccccc3)[NH+]3CCCC4(CCCCC4)C3)c(=O)[nH]c2c1C
|
C06442591_decoy
|
MK14
|
Decoy
| 0
| -6.37463
| -5.98
| -4.36
| -3.46725
| 172,885
|
CC[NH+](CC)CCn1/c(=N/C(=O)C[C@H]2Sc3ccc(Cl)cc3NC2=O)[nH]c2ccccc21
|
C58522377_decoy
|
MK14
|
Decoy
| 0
| -6.18407
| -5.09
| -3.71
| -3.854147
| 190,109
|
O=S(=O)(/N=C1\N=c2ccccc2=[NH+][C@@H]1Nc1ccc(F)c(Cl)c1)c1cccc2nsnc12
|
C38980206_decoy
|
MK14
|
Decoy
| 0
| -5.83761
| -5.59
| -2.35
| -2.953527
| 172,920
|
C[C@@H](NC(=O)c1cc(NC(=O)Nc2ccc(C(F)(F)F)cc2)ccc1N(C)C)c1ccccc1
|
C04211923_decoy
|
WEE1
|
Decoy
| 0
| -7.50692
| -7.05
| -3.33
| -5.603107
| 114,354
|
Cc1cc(OCC(N)=O)ccc1NC(=O)NC[C@H]1COc2ccccc2C1
|
C56710881_decoy
|
MK14
|
Decoy
| 0
| -6.39456
| -5.03
| -0.77
| -3.230232
| 182,453
|
C[C@H](c1ccccc1)[C@@H](C(=O)NC(C)(C)CC(C)(C)C)N(C)C(=O)c1cccc(O)c1O
|
C36531339_decoy
|
MK14
|
Decoy
| 0
| -4.13793
| -6.25
| -5.22
| -3.260407
| 168,857
|
Cc1ccc([C@@H]2Nc3ccc(OC(C)C)cc3[C@H]3C=CC[C@@H]32)s1
|
C14456709_decoy
|
MK14
|
Decoy
| 0
| -8.04296
| -4.49
| -2.5
| -3.248425
| 171,076
|
CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccco2)C(C#N)=C(SCC(=O)NCc2ccccc2)N1
|
C09076388_decoy
|
WEE1
|
Decoy
| 0
| -9.35415
| -9.78
| -3.93
| -8.86238
| 114,574
|
O=C(N[C@H](NC(=S)Nc1ccc2ccccc2c1)C(Cl)(Cl)Cl)c1cccc([N+](=O)[O-])c1
|
C03142232_decoy
|
WEE1
|
Decoy
| 0
| -8.73702
| -9.16
| -1.82
| -9.312487
| 113,706
|
Cc1ccc(-c2noc(CN3C(=O)N[C@](C)(c4ccc(C(C)C)cc4)C3=O)n2)cc1F
|
C45773020_decoy
|
MK14
|
Decoy
| 0
| -8.14995
| -7.94
| -1.07
| -8.268521
| 177,465
|
Cc1ccc(-n2cnnc2S[C@@H](C)c2nc3scc(-c4ccco4)c3c(=O)[nH]2)c(C)c1
|
C18326717_decoy
|
MK14
|
Decoy
| 0
| -8.3875
| -4.27
| -2.8
| -3.447526
| 177,593
|
O=C1O[C@@H]([C@@H](O)CO)C(=N\Nc2ccccc2)/C1=N/Nc1ccccc1
|
C16488137_decoy
|
MK14
|
Decoy
| 0
| -6.99562
| -5.9
| -0.89
| -4.910846
| 183,052
|
CCCCCOc1ccccc1[C@@H]1C(C#N)=C(N)Oc2cc(OC(=O)COc3cccc(C)c3C)ccc21
|
C38686170_decoy
|
MK14
|
Decoy
| 0
| -6.83246
| -7
| -1.67
| -3.956566
| 187,108
|
O=C(C[NH+]1CCC(c2nc3ccccc3o2)CC1)N1c2ccccc2NC(=O)C12CCCC2
|
C08941912_decoy
|
MK14
|
Decoy
| 0
| -4.67694
| -5.71
| -2.56
| -2.594451
| 171,473
|
CCOc1cc([C@@H]2C(C(=O)OCC(C)C)=C(C)NC3=C2C(=O)C[C@H](c2ccc(Cl)cc2)C3)ccc1O
|
C00848058_decoy
|
MK14
|
Decoy
| 0
| -9.33458
| -4.78
| -1.96
| -4.362031
| 180,883
|
O=C(CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCCC3)N/N=C/c1ccccc1Cl
|
C02697528_decoy
|
MK14
|
Decoy
| 0
| -10.3134
| -5.5
| -3.89
| -5.027123
| 179,286
|
Cc1cccc2c1NC(=O)/C2=N\NC(=O)C12C[C@H]3C[C@@H](C1)CC(n1cnc(Cl)n1)(C3)C2
|
C17102837_decoy
|
MK14
|
Decoy
| 0
| -9.0243
| -6.16
| -2.28
| -4.671921
| 162,987
|
COc1ccc([C@H](C(=O)NC2CCCCC2)N(C(=O)Cc2cccs2)c2ccc3c(c2)OCO3)cc1OC
|
C00921957_decoy
|
WEE1
|
Decoy
| 0
| -10.1586
| -7.25
| -4.74
| -8.787531
| 116,596
|
CC[NH+]1CCN([C@@H](c2cc3cc(C)cc(C)c3[nH]c2=O)c2nnnn2Cc2ccc(F)cc2)CC1
|
C19941671_decoy
|
MK14
|
Decoy
| 0
| -6.26339
| -6.78
| -2.73
| -3.483131
| 182,792
|
C[C@@]1(Oc2cccc3ccccc23)O[C@@](C)(CO)[C@](C)(O)[C@@](C)(O)[C@@]1(C)O
|
C09915638_decoy
|
MK14
|
Decoy
| 0
| -5.48902
| -5.9
| -1.4
| -3.061369
| 174,029
|
COc1ccc([C@@H]2[C@@H]3CCCC[C@@]3(O)CC[NH+]2CC(=O)Nc2ccc([N+](=O)[O-])cc2)cc1OC
|
C13786262_decoy
|
MK14
|
Decoy
| 0
| -6.57888
| -5.87
| -3.73
| -3.63087
| 165,332
|
Cc1ccc(-n2c(S[C@H](C)C(=O)/[NH+]=C3\C=CC4=NC([O-])=NC4=C3)nc3ccccc3c2=O)cc1F
|
C39450505_decoy
|
MK14
|
Decoy
| 0
| -6.25994
| -4.65
| -2.39
| -3.482086
| 168,263
|
CCC(C)(C)C1CCC(C[NH3+])(N2CCC[NH+](C)CC2)CC1
|
C20217726_decoy
|
CXCR4
|
Decoy
| 0
| -8.11564
| -7.23
| -0.45
| -9.199644
| 83,081
|
Cc1occc1/C([O-])=C(/C#N)C(=O)c1ccc(C(N)=O)cc1
|
C49165175_decoy
|
WEE1
|
Decoy
| 0
| -7.39606
| -8.59
| 0.21
| -7.563759
| 112,532
|
COC(=O)[C@H]([NH2+]CC(C)C)c1cc(Br)c2c(c1)OCCO2
|
C37965997_decoy
|
CXCR4
|
Decoy
| 0
| -8.73168
| -6.91
| -1.05
| -11.085731
| 82,901
|
O=C(COC(=O)c1c2c(nc3ccccc13)/C(=C/c1ccco1)CC2)NNC(=O)c1ccccc1
|
C08620708_decoy
|
MK14
|
Decoy
| 0
| -7.71746
| -4.44
| -3.06
| -4.285335
| 181,576
|
CCOc1ccc([C@@H]2[C@H]([NH3+])CC(=O)N2C2CCCCC2)cc1
|
C62211041_decoy
|
MK14
|
Decoy
| 0
| -7.09969
| -5.49
| -0.98
| -3.608923
| 158,216
|
COc1cc(Cl)c(S(=O)(=O)NCCC2=c3cc(Br)ccc3=[NH+][C@H]2C)cc1Cl
|
C63514153_decoy
|
MK14
|
Decoy
| 0
| -6.32376
| -4.82
| -3.82
| -3.141524
| 170,559
|
O=C(NCCC1=c2cc(Cl)ccc2=[NH+]C1)[C@H]1C=C2C=CC=CN2N1
|
C63598000_decoy
|
MK14
|
Decoy
| 0
| -5.65708
| -8.62
| -5.03
| -4.040749
| 175,163
|
C[C@@H]1CCN(C(=O)c2ccc(N)c([N+](=O)[O-])c2)[C@H]2CCCC[C@H]12
|
C57083485_decoy
|
MK14
|
Decoy
| 0
| -6.67169
| -4.79
| -3.48
| -3.054122
| 193,613
|
CCc1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@@](C(=O)[O-])(c2ccccc2)[NH2+][C@H]3c2ccc(OC)c(C)c2OC)cc1
|
C43218877_decoy
|
MK14
|
Decoy
| 0
| -6.2688
| -4.73
| -1.25
| -3.139204
| 184,017
|
Cc1ccc(N2C(=O)[C@@H]3[C@H]4CCC[NH+]4[C@]4(C(=O)Nc5c4ccc(C)c5C)[C@@H]3C2=O)c(Br)c1
|
C16000368_decoy
|
MK14
|
Decoy
| 0
| -6.14193
| -5.74
| -1.68
| -2.443282
| 172,642
|
COC(=O)[C@H]1[C@@H](c2ccccc2)C[C@@](C)(O)C[C@]12NNC(=S)N2
|
C66088180_decoy
|
MK14
|
Decoy
| 0
| -6.81785
| -4.76
| -1.62
| -3.02018
| 171,218
|
COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OCc1ccc(OC)cc1)[C@@H]2c1ccccc1F
|
C04762247_decoy
|
MK14
|
Decoy
| 0
| -6.78834
| -3.89
| -2.29
| -3.201588
| 184,741
|
CCOC(=O)c1c(N)sc2c1C[C@@H](c1ccccc1)S[C@H]2c1ccccc1
|
C03640341_decoy
|
MK14
|
Decoy
| 0
| -7.36274
| -5.95
| -0.54
| -3.76235
| 166,072
|
O=c1nc(/C(Cl)=C/c2cccc([N+](=O)[O-])c2)[nH]c2scc(-c3cccs3)c12
|
C21190985_decoy
|
MK14
|
Decoy
| 0
| -9.13324
| -5.13
| -1.02
| -3.834138
| 189,895
|
COc1cc(/C=C2/C(=O)N(c3ccc(C(=O)[O-])cc3)N=C2C(F)(F)F)cc(Br)c1O
|
C30822645_decoy
|
MK14
|
Decoy
| 0
| -6.69872
| -5.25
| -2.91
| -3.363735
| 179,048
|
C[NH+](C)[C@H](CNC(=O)C1(c2ccc(Cl)cc2)CCCC1)c1ccccc1Cl
|
C49409521_decoy
|
MK14
|
Decoy
| 0
| -9.53144
| -4.06
| -3.33
| -4.221747
| 167,258
|
CCn1c(CNc2cccc(Cl)c2)nnc1S[C@H](C)C(=O)Nc1ccc([N+](=O)[O-])cc1
|
C06878544_decoy
|
MK14
|
Decoy
| 0
| -8.0874
| -6.2
| -2.32
| -5.43713
| 163,076
|
Cc1ccc(-n2cnnc2SCC(=O)NC(=O)N[C@@H]2CCCC[C@@H]2C)cc1Cl
|
C06104743_decoy
|
MK14
|
Decoy
| 0
| -6.78366
| -5.4
| -0.7
| -3.675983
| 173,982
|
C[C@@H](NC(=O)[C@@](C)(O)C(F)(F)F)c1ncc(-c2cc(Cl)cc(F)c2-c2nnn(C)n2)cc1F
|
C29128471_decoy
|
MK14
|
Decoy
| 0
| -8.4146
| -6.72
| -3.14
| -4.526121
| 183,900
|
CCOC(=O)C1=C(C)N(CC(=O)NCCC[NH+]2CCCC[C@@H]2C)C(=O)C[C@@H]1c1ccc(Cl)cc1
|
C16603829_decoy
|
MK14
|
Decoy
| 0
| -7.03782
| -6.65
| -4.37
| -5.261328
| 167,284
|
CCN(Cc1cccc(F)c1)C(=O)C[C@H](NC(N)=O)c1cccs1
|
C42663879_decoy
|
MK14
|
Decoy
| 0
| -7.04661
| -6.06
| -1.46
| -3.97106
| 179,141
|
COc1ccc(C[NH+](Cc2cc3cc(C)c(C)cc3[nH]c2=O)Cc2nnnn2C[C@@H]2CCCO2)cc1
|
C06320809_decoy
|
MK14
|
Decoy
| 0
| -6.48821
| -6.47
| -1.29
| -3.808742
| 164,092
|
CC[NH+](CC)CC[C@H](CNc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12)c1ccccc1
|
C08602982_decoy
|
MK14
|
Decoy
| 0
| -7.62686
| -4.73
| -2.01
| -3.66233
| 189,374
|
C=C(NNC(=O)CSc1nc2ccccc2s1)c1ccc(Cl)c(Cl)c1
|
C01816723_decoy
|
MK14
|
Decoy
| 0
| -9.07514
| -3.7
| -1.89
| -3.788541
| 169,874
|
Cc1cc(Cl)cc(Br)c1OC(=O)Nc1ccc(F)c([N+](=O)[O-])c1
|
C02156170_decoy
|
MK14
|
Decoy
| 0
| -6.49377
| -4.61
| -2.28
| -3.054581
| 167,829
|
O=C(N/N=C/c1cccc2ccccc12)c1cc(O)ccc1O
|
C13321395_decoy
|
MK14
|
Decoy
| 0
| -9.03884
| -6.06
| -1.91
| -4.032495
| 165,129
|
CCCN(Cc1cc(=O)n2cc(Cl)ccc2n1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
|
C25074235_decoy
|
MK14
|
Decoy
| 0
| -7.96188
| -5.51
| -2.01
| -3.818585
| 182,099
|
CC(C)CCSc1nc2c(c(=O)[nH]1)[C@H](c1cccc(Cl)c1)C1=C(CCCC1=O)N2
|
C35449493_decoy
|
MK14
|
Decoy
| 0
| -8.82842
| -6.14
| -0.87
| -5.401885
| 175,105
|
CCOc1c(Br)cc(/C=C2\Cc3c(O)cccc3C2=O)cc1OC
|
C11336064_decoy
|
MK14
|
Decoy
| 0
| -9.00303
| -4.66
| -1.22
| -3.808356
| 192,687
|
CC(C)c1ccc(/C=N/NC(=O)c2ccc(N3Cc4ccccc4C3)cc2)cc1
|
C58871918_decoy
|
MK14
|
Decoy
| 0
| -7.23637
| -4.79
| -1.1
| -3.760122
| 163,667
|
Cc1ccc(CNc2ccc(N3C(=O)[C@H]4C[C@@H](C)CC[C@H]4C3=O)cc2[N+](=O)[O-])cc1
|
C04684123_decoy
|
MK14
|
Decoy
| 0
| -7.3643
| -6.2
| -1.56
| -4.198488
| 161,317
|
CC(C)c1ccc([C@@H]2[C@H]3[NH+]=c4ccccc4=C3C[C@H]3C(=O)N(c4ccccc4C(=O)[O-])C(=O)N23)cc1
|
C63362872_decoy
|
MK14
|
Decoy
| 0
| -8.40454
| -5.68
| -3.78
| -4.665355
| 167,518
|
NC(=S)c1ccc(S(=O)(=O)N[C@@H]2CC[NH+](C3CC3)C2)cc1
|
C44679056_decoy
|
MK14
|
Decoy
| 0
| -7.8168
| -3.96
| -0.59
| -3.630352
| 159,700
|
Cc1ccc(Oc2ccc([N+](=O)[O-])nc2)c(Br)c1
|
C20077731_decoy
|
MK14
|
Decoy
| 0
| -4.67202
| -3.81
| -1.65
| -2.393093
| 188,494
|
COCC(=O)NC[C@H]1Cc2cc(Cl)cc(-c3ccc4[nH]ccc4c3)c2O1
|
C14996672_decoy
|
MK14
|
Decoy
| 0
| -6.19815
| -4.9
| -1.36
| -3.006145
| 169,587
|
C[NH+](C)C1(CNC(=O)c2ccc(S(=O)(=O)NC3CC3)o2)CCCCCC1
|
C30566871_decoy
|
MK14
|
Decoy
| 0
| -8.66388
| -4.73
| -4.28
| -3.83247
| 188,985
|
COC(=O)c1cc(-c2cnc(N)nc2-c2ccc(OC)c(C)c2O)c(C)o1
|
C28464865_decoy
|
MK14
|
Decoy
| 0
| -5.51693
| -5.22
| -1.49
| -3.087209
| 182,734
|
COc1cc(C=NNC(=O)[C@H]2C(=O)NC[C@H]2c2ccccc2)ccc1OC(=O)c1cccc2ccccc12
|
C13602568_decoy
|
MK14
|
Decoy
| 0
| -8.56802
| -6.75
| -5.09
| -5.935641
| 183,985
|
COc1cccc(C[NH+]2CCC3(CC2)c2ccccc2[C@@H](NC(=O)COc2ccccc2)[C@@H]3O)c1O
|
C12099847_decoy
|
MK14
|
Decoy
| 0
| -9.21653
| -5.43
| -3.65
| -4.635777
| 192,627
|
O=C(N/N=C/c1c[nH]c2ccccc12)c1ccc(-c2ccccc2)cc1
|
C00065124_decoy
|
MK14
|
Decoy
| 0
| -7.53186
| -6.65
| -0.9
| -4.320311
| 184,233
|
CCOC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)N[C@H]3CCC[C@H](C)[C@@H]3C)CC2)cc1
|
C14798845_decoy
|
MK14
|
Decoy
| 0
| -6.38267
| -4.28
| -3.58
| -3.993933
| 184,791
|
Cc1ccc(C(=O)N2CC[C@@]3(C2)NCc2ccccc2N/C3=[NH+]\C(C)(C)C)s1
|
C65265960_decoy
|
MK14
|
Decoy
| 0
| -5.95298
| -4.26
| -0.62
| -2.635442
| 158,521
|
CC(C)CC(=O)Nc1ccc(NC(=O)NCc2nc3ccccc3s2)cc1
|
C44031187_decoy
|
WEE1
|
Decoy
| 0
| -8.0814
| -8.64
| -0.99
| -10.966895
| 115,426
|
CCCCN1C(=[NH2+])[C@@H](c2ccc(Br)cc2F)[NH+]=C1C
|
C50987482_decoy
|
MK14
|
Decoy
| 0
| -5.2542
| -5.85
| -1.07
| -4.980242
| 170,309
|
Cc1ccc(OC[C@H](O)C[NH2+][C@H]2CCC[C@H](C)C2)c(Br)c1
|
C37863114_decoy
|
MK14
|
Decoy
| 0
| -8.92291
| -5.27
| -1.45
| -4.865407
| 165,843
|
COc1cc(N2CCCC2)c(OC)cc1/C=C(/C#N)[C@@H]1[NH+]=c2ccc(C)cc2=[NH+]1
|
C39964875_decoy
|
CXCR4
|
Decoy
| 0
| -9.72169
| -7.72
| -2.57
| -4.018188
| 83,501
|
CC(C)OC[C@@H](O)C[NH+](Cc1cccc(Cl)c1)C[C@@H]1CC(c2ccc(Cl)c(Cl)c2)=NO1
|
C36146383_decoy
|
MK14
|
Decoy
| 0
| -7.09324
| -5.88
| -2.37
| -4.711018
| 161,547
|
CCc1ccc([C@H]2CN3C(=O)N(c4cccc(Cl)c4)C(=O)[C@]3(C)[C@@H]3[NH+]=c4ccccc4=C32)cc1
|
C63373214_decoy
|
MK14
|
Decoy
| 0
| -6.33553
| -5.88
| -1.79
| -3.682635
| 187,915
|
C[C@H]1CCCC[NH+]1CCCNc1cc2oc3cc(C(C)(C)C)ccc3[nH]c2c2c(=O)c3ccccc3c(=O)c12
|
C08738085_decoy
|
MK14
|
Decoy
| 0
| -10.4544
| -6.24
| -1.18
| -5.0903
| 191,772
|
O=C1C[C@@H](c2ccc3c(c2)OCO3)C2=C(C[C@@H](c3cccs3)CC2=O)N1
|
C04488915_decoy
|
MK14
|
Decoy
| 0
| -7.69136
| -4.97
| -1.4
| -3.256097
| 174,076
|
CCOc1ccc([C@@H]2c3c(-c4cc(C)cc(C)c4O)n[nH]c3C(=O)N2Cc2ccc(C)cc2)cc1OCC
|
C39912398_decoy
|
MK14
|
Decoy
| 0
| -7.74532
| -5.33
| -3.69
| -3.78453
| 187,109
|
COc1ccc([C@H]2C[C@H](C(F)(F)F)n3nc(C(=O)Nc4cc(C)cc(C)c4)cc3N2)cc1OC
|
C03012106_decoy
|
WEE1
|
Decoy
| 0
| -8.37521
| -9.67
| -1.6
| -6.693167
| 113,196
|
C[C@H](C(=O)Nc1ccc(F)c(F)c1F)N1CCN(S(=O)(=O)N2CCCCCC2)CC1
|
C57614620_decoy
|
MK14
|
Decoy
| 0
| -8.5976
| -4.98
| -2.41
| -4.339102
| 192,966
|
Cc1ccc([C@H]2CSC[C@@H](C(=O)NCCCn3cc[nH+]c3)[NH2+]2)cc1
|
C44170389_decoy
|
CXCR4
|
Decoy
| 0
| -8.04285
| -5.86
| -1.09
| -6.000874
| 85,064
|
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