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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
⌀ |
|---|---|---|---|---|---|---|---|---|---|
COc1ccc(CCOc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(C)cc3)c3ccccc23)cc1OC
|
CHEMBL143141_active
|
MK14
|
Active
| 1
| -8.16528
| -5.95
| -4.56
| -4.899442
| 157,360
|
C=CCN1C(=O)c2oc3cc(C)c(C)cc3c(=O)c2[C@H]1c1ccc(SC)cc1
|
C40032077_decoy
|
MK14
|
Decoy
| 0
| -10.7253
| -5.74
| -3.12
| -5.209579
| 179,410
|
C=CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCC[NH+](CC)CC)cc1
|
C09184924_decoy
|
MK14
|
Decoy
| 0
| -6.84145
| -4.46
| -3.21
| -4.005892
| 188,928
|
Cc1ccccc1NC(=O)[C@@H]1[C@H](c2cccs2)[C@@H](C#N)C(SCC(N)=O)=N[C@@]1(C)O
|
C04574464_decoy
|
MK14
|
Decoy
| 0
| -8.3378
| -5.5
| -1.38
| -4.053598
| 159,522
|
C[C@H](Sc1nnc(-c2ccco2)n1-c1ccccc1)C(=O)Nc1sc2c(c1C(N)=O)CCC2
|
C09209200_decoy
|
WEE1
|
Decoy
| 0
| -8.78034
| -8
| -1.14
| -13.254092
| 111,382
|
CCC(C)(C)NC(=O)CN1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C1=O
|
C29365921_decoy
|
MK14
|
Decoy
| 0
| -7.56652
| -8.02
| -3.46
| -11.231791
| 190,558
|
O=C1N[C@H](c2cccs2)Nc2sc3c(c21)CC[NH+](Cc1ccccc1)C3
|
C04525920_decoy
|
MK14
|
Decoy
| 0
| -6.94878
| -5.38
| -0.83
| -3.139958
| 173,626
|
C[C@@H]1CCCC[C@@H]1NC(=O)NC(=O)CN1C(=O)N[C@]2(CCCC[C@@H]2C)C1=O
|
C08941385_decoy
|
MK14
|
Decoy
| 0
| -6.57077
| -6.56
| -3.88
| -3.675155
| 162,928
|
CC(C)CC[C@H](C)NC(=O)C1=NN(c2ccccc2)[C@@H](C(N)=O)C1
|
C13023965_decoy
|
MK14
|
Decoy
| 0
| -7.09053
| -6.99
| -3.51
| -11.27095
| 189,089
|
C=CCc1ccccc1OCc1ccc(C(=O)Nc2cn(CC)nc2C(N)=O)o1
|
C28239023_decoy
|
MK14
|
Decoy
| 0
| -6.23356
| -6.12
| -1.2
| -4.018787
| 192,040
|
C[C@@H]1CC(C)(C)C[C@@]2(C1)NC(=O)N(CC(=O)O[C@@H](C)C(=O)Nc1ccccc1-c1ccccc1)C2=O
|
C39580150_decoy
|
MK14
|
Decoy
| 0
| -7.40343
| -6.47
| -2.44
| -5.177985
| 188,106
|
COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(C(=O)N[C@@H](C)c1ccccc1)C2
|
C39293370_decoy
|
MK14
|
Decoy
| 0
| -6.90227
| -4.84
| -2.73
| -3.751443
| 192,551
|
CCC(=O)Nc1ccc(S(=O)(=O)N2CCC3(CC2)Nc2cc(C)ccc2-n2cccc23)cc1
|
C35399281_decoy
|
WEE1
|
Decoy
| 0
| -8.29475
| -8.17
| -1.63
| -6.398987
| 113,701
|
Cc1cccc(CN2c3ccccc3C(=O)/C(=C\NCc3ccc4c(c3)OCO4)S2(=O)=O)c1
|
C20132877_decoy
|
MK14
|
Decoy
| 0
| -7.4235
| -7.12
| -2.03
| -4.775741
| 175,450
|
CN(CN1C(=O)c2cccc(N)c2C1=O)C(c1ccccc1)c1ccccc1
|
C45773856_decoy
|
MK14
|
Decoy
| 0
| -4.81697
| -5.41
| -1.28
| -2.855896
| 178,850
|
CCOc1cc([C@@H]2N=C(O)c3c(sc4c3CC[C@@H](C(C)(C)CC)C4)N2)ccc1O
|
C04553448_decoy
|
MK14
|
Decoy
| 0
| -9.63558
| -5.11
| -1.57
| -4.180564
| 177,665
|
Cc1ccc([C@H](NC(=O)NNC(=O)c2oc3ccccc3c2C)c2cccs2)cc1
|
C58004726_decoy
|
MK14
|
Decoy
| 0
| -6.41849
| -5.52
| -1.36
| -3.398347
| 165,116
|
N#CC1=C(N)Oc2cc(O)c(/C=N/c3ccc(Br)cc3)cc2[C@@H]1c1ccccc1
|
C02311360_decoy
|
MK14
|
Decoy
| 0
| -6.49345
| -5.32
| -1.55
| -2.997769
| 177,278
|
C=CCNc1[nH+]c2c(s1)C[C@@]1(C)CC[C@@H]([C@H](C)C(=O)N3CCOCC3)[C@H](O)[C@H]1[C@@H]2C
|
C43548255_decoy
|
MK14
|
Decoy
| 0
| -9.10871
| -4.65
| -3.08
| -4.228703
| 161,764
|
O=C(C[C@]1(O)C(=O)Nc2ccccc21)C12CC3CC(CC(C3)C1)C2
|
C06576173_decoy
|
MK14
|
Decoy
| 0
| -8.38304
| -5.92
| -2.55
| -4.185594
| 159,023
|
CCOC(=O)/[NH+]=c1/ccc2c(C[NH+](CC)Cc3ccc(OC)c(F)c3)cc(O)oc-2c1
|
C45355669_decoy
|
MK14
|
Decoy
| 0
| -6.93014
| -5.46
| -2.7
| -3.587369
| 168,143
|
COC1=CN(c2ccccc2)N/C1=C(/O)N=C1C=CC(=NC(C)=O)C=C1
|
C09112441_decoy
|
MK14
|
Decoy
| 0
| -3.30749
| -5.22
| -1.6
| -2.282139
| 184,828
|
Cc1c(OCC(N)=O)ccc2c1O/C(=C\c1ccc(N(C)C)cc1)C2=O
|
C41498443_decoy
|
MK14
|
Decoy
| 0
| -8.08748
| -6.72
| 0.21
| -6.76029
| 166,309
|
CCOC(=O)COc1c(Cl)cc(/C=C(/C#N)[C@H]2[NH+]=c3ccc(OC)cc3=[NH+]2)cc1Cl
|
C39369727_decoy
|
MK14
|
Decoy
| 0
| -8.26665
| -5.21
| -1.43
| -5.184627
| 158,133
|
NC(=O)c1cccc(NC(=O)CCc2ccc(-c3ccccc3F)o2)c1
|
C08942272_decoy
|
MK14
|
Decoy
| 0
| -6.99007
| -5.37
| -1.3
| -4.026125
| 190,479
|
O=c1[nH]ncc(N/N=C\c2c(O)ccc3ccccc23)c1Br
|
C12374189_decoy
|
MK14
|
Decoy
| 0
| -5.03756
| -4.49
| -0.61
| -2.426925
| 165,127
|
S[C@H]1NN[C@H]([C@@H]2C=C(c3ccccc3)N=N2)N1/N=C/c1ccc(OCc2ccccc2)cc1
|
C38980075_decoy
|
MK14
|
Decoy
| 0
| -8.43076
| -7.74
| -3.08
| -5.76248
| 183,203
|
CCOc1ccc([C@@H](CNC(=O)c2ccc(S(=O)(=O)c3ccc(Cl)cc3)o2)[NH+](CC)CC)cc1
|
C40322150_decoy
|
MK14
|
Decoy
| 0
| -9.56401
| -6.43
| -1.82
| -5.750396
| 161,957
|
CCOc1ccc([C@H]2C(C#N)=C(N)Oc3cc(OC(=O)COc4c(C)cccc4C)ccc32)cc1OC
|
C38659564_decoy
|
MK14
|
Decoy
| 0
| -6.89631
| -6.56
| -1.74
| -5.378635
| 184,653
|
CC[NH+](CC)CCNC(=O)c1ccc(NC(=O)[C@@H](C)Oc2ccc(Cl)cc2Br)cc1
|
C13621869_decoy
|
CXCR4
|
Decoy
| 0
| -10.2157
| -6.3
| -3.2
| -4.258428
| 84,293
|
O=C(CN1CSCC1=O)NC[C@@H](C1=c2ccccc2=[NH+][C@@H]1c1ccccc1)c1ccccc1
|
C64215469_decoy
|
MK14
|
Decoy
| 0
| -4.98541
| -4.67
| -2.66
| -2.960712
| 174,370
|
COc1ccc([C@@H](CC(=O)Nc2nc(C3=c4ccccc4=[NH+][C@H]3C)cs2)NC(C)=O)cc1
|
C64176445_decoy
|
MK14
|
Decoy
| 0
| -10.1064
| -7.21
| -3.65
| -6.181284
| 163,469
|
COCCCn1cnc2sc3c(c2c1=O)CC[C@@H]([NH2+]CCC(c1ccccc1)c1ccccc1)C3
|
C15004118_decoy
|
MK14
|
Decoy
| 0
| -10.1288
| -3.89
| -1.36
| -4.252502
| 161,529
|
CC(C)c1ccc2c(c1)CCCN2C(=O)c1cc(=O)c2ccccc2[nH]1
|
C65786642_decoy
|
MK14
|
Decoy
| 0
| -8.23006
| -6.12
| -1.65
| -3.825449
| 159,771
|
CCOC(=O)[C@@H]1C2=C(CCCC2)S[C@@H]1NC(=O)CS[C@H]1N=N/C(=[NH+]/N=C/c2ccc(Cl)cc2)N1
|
C39404341_decoy
|
WEE1
|
Decoy
| 0
| -10.2648
| -9.32
| -5.21
| -9.431121
| 111,227
|
Cc1cccc(-n2c(SCC(=O)c3c(N)n(C)c(=O)n(C)c3=O)nc3ccccc3c2=O)c1C
|
C10275612_decoy
|
MK14
|
Decoy
| 0
| -5.45865
| -6.18
| -3.2
| -4.607558
| 163,932
|
CC[C@H]1Nc2cc(NC(=O)C(=O)C3=c4ccccc4=[NH+][C@@H]3C)ccc2O1
|
C63964310_decoy
|
MK14
|
Decoy
| 0
| -8.31032
| -6.88
| -1.27
| -5.110089
| 168,402
|
CC(C)[NH2+]CCC(=O)Nc1cc2c(cc1Br)OCCO2
|
C37654953_decoy
|
CXCR4
|
Decoy
| 0
| -8.3658
| -6.1
| -1.09
| -6.427003
| 85,896
|
I[C@@H]1C[NH+]([C@@H](CNCc2ccccc2)c2ccc(-c3ccccc3)cc2)CCN1
|
C39533824_decoy
|
MK14
|
Decoy
| 0
| -9.63763
| -3.72
| -1.73
| -5.083502
| 170,952
|
O=C(c1ccccc1)[C@@H]1[C@@H](C(=O)c2ccco2)[C@]2(C(=O)Nc3ccccc32)[C@@H]2C=Cc3ccccc3N12
|
C43726260_decoy
|
MK14
|
Decoy
| 0
| -6.42904
| -5.81
| -2.25
| -3.271197
| 158,109
|
CC(C)[C@H](NS(=O)(=O)c1ccc2ccccc2c1)C(=O)NNC(=O)c1ccccc1O
|
C57986372_decoy
|
MK14
|
Decoy
| 0
| -8.75923
| -4.95
| -3.88
| -5.490939
| 184,116
|
COc1cc(C[NH2+]Cc2ccco2)cc(Br)c1OCc1ccc(Cl)cc1Cl
|
C22076331_decoy
|
WEE1
|
Decoy
| 0
| -9.9055
| -7.78
| -2.16
| -10.661505
| 116,069
|
COc1cc([C@H]2c3cc4c(cc3O[C@]3(O)CCCC[C@@H]23)OCO4)cc(OC)c1OC
|
C15231015_decoy
|
MK14
|
Decoy
| 0
| -6.66904
| -5.29
| -1.86
| -3.189017
| 175,034
|
O=C(NC12CC3CC(CC(C3)C1)C2)c1coc(C[NH+]2CCN(c3ccccc3F)CC2)n1
|
C12448374_decoy
|
MK14
|
Decoy
| 0
| -8.42336
| -1.81
| -4.44
| -2.966218
| 179,680
|
CCOc1ccc(N2C(=O)[C@H]3[C@@H](c4ccccc4F)[NH2+][C@@](CCSC)(C(=O)OC)[C@@H]3C2=O)cc1
|
C12497845_decoy
|
MK14
|
Decoy
| 0
| -8.73318
| -4.99
| -1.49
| -4.166655
| 188,584
|
CC(C)(C)C1CCC(N/C(=N/C2CCCCC2)SCC2=CSC3=NCCN23)CC1
|
CHEMBL462588_active
|
CXCR4
|
Active
| 1
| -10.1768
| -8.55
| -0.64
| -8.239153
| 82,625
|
CC(C)c1ccc([C@H]2[C@H]3[NH+]=c4ccccc4=C3C[C@H]3C(=O)N(c4ccc5c(c4)OCCO5)C(=O)N32)cc1
|
C63350973_decoy
|
MK14
|
Decoy
| 0
| -9.00062
| -5.54
| -2.48
| -4.246695
| 191,763
|
COc1ccc([C@@](O)(CC(C)C)[C@H](C[NH+]2CCCC2)c2ccc(Cl)cc2)cc1
|
C27248238_decoy
|
MK14
|
Decoy
| 0
| -7.09172
| -4.54
| -1.18
| -3.447002
| 167,237
|
C[NH+](C)[C@@H]1CCCN(C(=O)CSCC(=O)N2CCC[C@H]([NH+](C)C)C2)C1
|
C67045133_decoy
|
CXCR4
|
Decoy
| 0
| -8.56379
| -7.24
| -2.54
| -8.076343
| 85,886
|
Oc1c([C@@H](c2ccc(F)cc2)N2CCN(c3ccccc3)CC2)sc2nc(-c3ccco3)nn12
|
C22852245_decoy
|
MK14
|
Decoy
| 0
| -9.52625
| -5.26
| -2.06
| -4.754748
| 167,489
|
CCc1c(C)sc2nc(SCC(=O)NCCc3ccc(S(N)(=O)=O)cc3)n(C)c(=O)c12
|
C03381128_decoy
|
MK14
|
Decoy
| 0
| -8.17859
| -5.15
| -2.08
| -4.081404
| 164,124
|
COc1cc([C@H]2C3=C(CCCC3=O)Nc3nnnn32)cc(Br)c1OCc1ccccc1Cl
|
C40917152_decoy
|
MK14
|
Decoy
| 0
| -9.79293
| -5.05
| -2.97
| -4.155531
| 182,061
|
O=C1CNC(=O)N1CC(=O)N1N=C2/C(=C/c3ccc(F)cc3)CCC[C@@H]2[C@H]1c1ccc(F)cc1
|
C14164315_decoy
|
MK14
|
Decoy
| 0
| -6.62069
| -5.17
| -0.89
| -3.194653
| 184,484
|
Nc1ccc(SCc2cn3cc(Cl)ccc3n2)cn1
|
C37191980_decoy
|
MK14
|
Decoy
| 0
| -8.02313
| -6.27
| -0.99
| -9.942019
| 176,489
|
c1ccc2c(c1)sc1nnc(SCc3ccc4c(c3)OCO4)n12
|
C00137122_decoy
|
MK14
|
Decoy
| 0
| -7.99613
| -4.92
| -0.68
| -3.324952
| 187,528
|
Cc1ccc2c(c1)-c1ccccc1S(=O)(=O)N2CC(=O)N1CCCCC1
|
C05060323_decoy
|
MK14
|
Decoy
| 0
| -5.2469
| -6.14
| -1.74
| -2.865199
| 188,424
|
C=CCOc1ccc([C@@H]2c3c(n[nH]c3-c3cc(Cl)ccc3[O-])C(=O)N2Cc2ccco2)cc1OCC
|
C39898795_decoy
|
MK14
|
Decoy
| 0
| -6.89367
| -5.26
| -3.08
| -3.608663
| 186,211
|
COc1ccc(-n2c(S[C@H](C)C(N)=O)nnc2-c2ccc(C(C)(C)C)cc2)cc1Cl
|
C03491959_decoy
|
MK14
|
Decoy
| 0
| -7.08347
| -4.26
| -1.55
| -3.262337
| 168,930
|
COc1cc([C@H]2Nc3ccc(S(=O)(=O)N4CC[NH+](C)CC4)cc3[C@H]3C=CC[C@H]32)cc(OC)c1OC
|
C20683031_decoy
|
MK14
|
Decoy
| 0
| -7.54189
| -5.53
| -2.31
| -3.646692
| 157,894
|
CCCCCC(=O)Nc1cccc(NC(=S)NC(=O)/C=C/c2ccc(Cl)cc2)c1
|
C14560477_decoy
|
MK14
|
Decoy
| 0
| -9.81802
| -7.52
| -3.44
| -8.4034
| 178,686
|
CC[NH+]1CCc2c(sc(-n3cccc3)c2CNC(=O)NC23CC4CC(CC(C4)C2)C3)C1
|
C15679542_decoy
|
MK14
|
Decoy
| 0
| -9.13097
| -4.84
| -4.32
| -5.727798
| 169,251
|
C[C@@H]1CCc2c(sc3nc(SCc4nc(N)nc(N)n4)n(-c4ccc(Cl)cc4)c(=O)c23)C1
|
C17673033_decoy
|
MK14
|
Decoy
| 0
| -7.70659
| -5.57
| -2.7
| -3.769667
| 176,585
|
C=CCNC(=O)c1ccccc1N1C(=O)[C@@H]2CC3=c4ccccc4=[NH+][C@@H]3[C@H](c3ccc(F)cc3)N2C1=O
|
C63376066_decoy
|
MK14
|
Decoy
| 0
| -6.23928
| -6.57
| -4.16
| -3.592785
| 173,165
|
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@@H]3c2cccc(Br)c2)c(OC)c1
|
C10035392_decoy
|
MK14
|
Decoy
| 0
| -6.47734
| -4.69
| -2.48
| -3.060968
| 175,463
|
CCn1c(CSc2[nH+]c3ccccc3c(=O)n2-c2ccc(C)c[nH+]2)nc2cc(C(=O)[O-])ccc21
|
C39715614_decoy
|
MK14
|
Decoy
| 0
| -5.97265
| -5.96
| -2.94
| -3.3469
| 168,547
|
O=c1[nH]c(CN2CCc3sccc3[C@H]2C2CC2)nc2ccc(Cl)cc12
|
C12795187_decoy
|
MK14
|
Decoy
| 0
| -9.34794
| -7.02
| -1.68
| -7.078038
| 158,894
|
COc1ccccc1OCc1nc2c3c(ncn2n1)Oc1cc(O)ccc1[C@H]3c1ccccc1
|
C09191778_decoy
|
MK14
|
Decoy
| 0
| -8.43173
| -5.86
| -2.36
| -4.392422
| 175,374
|
O=C(CC(=O)N/N=C/c1ccc(F)c(Br)c1)N/N=C/c1ccc(F)c(Br)c1
|
C20435660_decoy
|
WEE1
|
Decoy
| 0
| -8.43832
| -7.83
| -3.47
| -7.310656
| 111,839
|
Cn1c2cc([S+]([O-])CCCn3cccc3)c(O)cc2c2c3c(c(-c4ccccc4Cl)cc21)C(=O)NC3=O
|
CHEMBL475524_active
|
WEE1
|
Active
| 1
| -11.6155
| -11.96
| -0.58
| -16.81049
| 110,836
|
O=C([O-])c1c(C[NH2+]Cc2ccc3c(c2)OCO3)c2ccccc2n1Cc1ccccc1Cl
|
C09968983_decoy
|
MK14
|
Decoy
| 0
| -3.90061
| -5.13
| -2.19
| -2.547521
| 178,470
|
O=C1CC(C(=O)N(c2ccc(Oc3ccccc3)cc2)[C@H]2Nc3ccccc3S2)=c2ccccc2=[NH+]1
|
C39944725_decoy
|
MK14
|
Decoy
| 0
| -6.46195
| -6.08
| -2.89
| -3.725472
| 187,861
|
N#CC1=C(N)OC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccccc1Cl
|
C02768781_decoy
|
MK14
|
Decoy
| 0
| -5.60091
| -4.58
| -1.6
| -2.423764
| 170,783
|
Oc1c(Br)cc(Br)cc1/C=N/N1C(=S)N=[NH+][C@@H]1c1ccccc1F
|
C38965873_decoy
|
MK14
|
Decoy
| 0
| -8.76011
| -4.28
| -0.78
| -3.553833
| 172,697
|
COc1cccc([C@@H](c2sc3nc(C)nn3c2O)N2CCc3ccccc3C2)c1
|
C23157941_decoy
|
MK14
|
Decoy
| 0
| -6.39163
| -4.88
| -1.67
| -3.087198
| 189,846
|
CCCOc1ccc([C@H]2c3c(-c4cc(C)cc(C)c4O)n[nH]c3C(=O)N2Cc2ccccc2)cc1OCC
|
C39912321_decoy
|
MK14
|
Decoy
| 0
| -6.05748
| -4.58
| -1.54
| -3.283169
| 181,261
|
C[C@@H]1CCCC[C@@H]1NC(=O)C[NH+]1CCC(C(=O)NC2CCCCC2)CC1
|
C65965069_decoy
|
MK14
|
Decoy
| 0
| -8.10069
| -4.93
| -3.51
| -3.326354
| 176,816
|
CC(=O)N1CC=C2C(C#N)=C(N)C(C#N)(C#N)[C@H](Cc3ccccc3)[C@@H]2C1
|
C00804172_decoy
|
MK14
|
Decoy
| 0
| -5.72748
| -5.4
| 0.01
| -2.946287
| 170,382
|
O=C(CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccccc1)N/N=C/c1ccccc1OCc1ccccc1
|
C01876716_decoy
|
MK14
|
Decoy
| 0
| -9.58901
| -3.78
| -2.29
| -3.960267
| 180,560
|
CCCSc1ccc2c(c1)=[NH+][C@@H](NC(=O)CSc1nc(C)cc(C)n1)[NH+]=2
|
C63308921_decoy
|
CXCR4
|
Decoy
| 0
| -9.08104
| -8.07
| -1.69
| -7.188099
| 84,067
|
Cc1ccc2nc(NC(=O)c3n[nH]c(C)c3N)sc2c1
|
C50305444_decoy
|
WEE1
|
Decoy
| 0
| -6.94642
| -9.05
| 0.33
| -7.276517
| 115,582
|
O=C(Oc1ccc(/C=N/NS(=O)(=O)c2ccccc2)cc1)c1ccc(Br)cc1
|
C03097428_decoy
|
MK14
|
Decoy
| 0
| -7.01029
| -5.15
| -1.4
| -3.42165
| 166,224
|
CC1CCN(C(=O)[C@@H](C)[C@H]2CC[C@@]3(C)CC[C@H](NC(=O)c4ccccc4)[C@@H](C)[C@@H]3[C@H]2O)CC1
|
C20466298_decoy
|
MK14
|
Decoy
| 0
| -8.74522
| -5.36
| -2.39
| -4.63511
| 184,707
|
C=CCNc1nc(C(=O)OCc2cc(O)oc3cc(=[NH+]C(C)=O)ccc2-3)cs1
|
C24843184_decoy
|
MK14
|
Decoy
| 0
| -5.8215
| -6.18
| -0.76
| -4.124343
| 183,492
|
CC(C)(C)CC(C)(C)NC(=O)[C@@H](c1c(Cl)cccc1Cl)N(C(=O)c1cccc(O)c1O)C(C)(C)C
|
C36587025_decoy
|
MK14
|
Decoy
| 0
| -6.19233
| -3.73
| -3.41
| -2.492484
| 183,355
|
C[C@@H](OC(=O)c1ccccc1[N-]S(=O)(=O)c1cccc([N+](=O)[O-])c1)C(=O)N[C@H](C)c1ccccc1
|
C39581367_decoy
|
MK14
|
Decoy
| 0
| -4.42124
| -5.56
| -4.09
| -2.950621
| 165,060
|
O=C(c1ccc(-c2ccccc2)cc1)N(CCC/[NH+]=c1\cc(O)oc2ccccc12)Cc1ccccc1
|
C22473068_decoy
|
MK14
|
Decoy
| 0
| -6.00728
| -6.08
| -1.54
| -3.714701
| 175,682
|
CCOC(=O)[C@@H]1CCC[NH+](Cc2c(O)cc(C)c3c2O/C(=C\c2c(F)cccc2Cl)C3=O)C1
|
C41586351_decoy
|
MK14
|
Decoy
| 0
| -6.91793
| -5.55
| -2.42
| -3.550332
| 180,766
|
CCn1c(SCC(=O)Nc2cc(C)ccc2C)nc2c(oc3ccccc32)c1=O
|
C09752219_decoy
|
MK14
|
Decoy
| 0
| -5.77365
| -5.89
| -2.11
| -3.524356
| 167,840
|
CC[C@@H]1CCCCN1C(=O)[C@@H](C)Sc1nnc(-c2c[nH]c3ccccc23)n1C[C@@H]1CCCO1
|
C36801702_decoy
|
MK14
|
Decoy
| 0
| -8.45314
| -5.29
| -3.7
| -3.837591
| 185,955
|
O=C(N[C@@H]1CCC[C@H]1OCc1ccccc1)[C@H]1CN(C(=O)c2csc3ccccc23)CC12CC[NH2+]CC2
|
C39609107_decoy
|
MK14
|
Decoy
| 0
| -8.01703
| -5.87
| -2.24
| -4.069243
| 165,593
|
CSc1ccc([C@@H]2Oc3ccccc3C3=Nc4ncnn4[C@H](c4cccc(Cl)c4)[C@@H]32)cc1
|
C49933320_decoy
|
MK14
|
Decoy
| 0
| -6.86237
| -5.09
| -3.06
| -2.858741
| 181,316
|
COc1cc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccc3ccccc3c2)ccc1OC(C)C
|
C21247784_decoy
|
MK14
|
Decoy
| 0
| -6.54989
| -5.11
| -2.02
| -3.146241
| 177,748
|
Nc1nc2n(n1)[C@H](c1ccc(C(F)(F)F)cc1)C1=C(C[C@@H](c3cccs3)CC1=O)N2
|
C18200657_decoy
|
WEE1
|
Decoy
| 0
| -7.67129
| -4.46
| -2.68
| -3.864188
| 115,270
|
O[C@H]1C[C@H]2C[C@@H]1[C@@H]1CCC[C@@H]21
|
C05185277_decoy
|
MK14
|
Decoy
| 0
| -6.5516
| -3.16
| -2.94
| -1.634678
| 170,224
|
O=c1[nH]c(CS[C@@H]2NN[C@H]([NH+]3CCCC3)N2c2cccc(Cl)c2)nc2ccccc12
|
C39462575_decoy
|
MK14
|
Decoy
| 0
| -6.43252
| -5.66
| -1.67
| -3.612429
| 171,854
|
CC(C)n1ccc(C(=O)Nc2sccc2-c2nc3ccccc3s2)n1
|
C38507634_decoy
|
MK14
|
Decoy
| 0
| -6.95274
| -5.62
| -2.75
| -3.576844
| 185,703
|
C[C@@H]1CCc2c(sc3c2=C(O)[C@@H](C(=O)NCCCc2ccccc2)C(=O)N=3)C1
|
C65150396_decoy
|
MK14
|
Decoy
| 0
| -9.06589
| -5.95
| -0.87
| -4.649271
| 178,019
|
CC[C@@H](C)CC(=O)N1C[C@@H](C(=O)NCc2cn3ccccc3n2)C2(CC[NH2+]CC2)C1
|
C39672076_decoy
|
MK14
|
Decoy
| 0
| -7.72811
| -4.78
| -1.8
| -3.829817
| 179,893
|
CC(C)c1ccc(O)c(C(=O)N2CCC[C@H](NS(C)(=O)=O)C2)c1
|
C58420477_decoy
|
MK14
|
Decoy
| 0
| -8.75597
| -4.62
| -3.62
| -3.148272
| 191,113
|
Cc1cnc(-c2cccc(NS(=O)(=O)c3ccc4[nH]c(=O)oc4c3)c2)o1
|
C66814810_decoy
|
MK14
|
Decoy
| 0
| -5.47913
| -6.76
| -1.33
| -3.90236
| 182,217
|
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