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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
⌀ |
|---|---|---|---|---|---|---|---|---|---|
CC[NH+](CC)[C@@H](CNC(=O)NC[C@H](c1cccs1)[NH+](C)C)c1ccco1
|
C67003404_decoy
|
CXCR4
|
Decoy
| 0
| -8.22121
| -7.66
| -4.69
| -4.301431
| 84,033
|
C=CCNc1nc(SCc2ccccc2Cl)nc2c1CCCC2
|
C05480613_decoy
|
MK14
|
Decoy
| 0
| -9.9783
| -6.84
| -1.33
| -8.536
| 185,227
|
COc1ccc(O)c([C@@H](C)[NH2+]Cc2ccc(Br)cc2)c1
|
C42352316_decoy
|
MK14
|
Decoy
| 0
| -8.39461
| -4.89
| -1.72
| -3.792797
| 165,854
|
COc1ccccc1CN1C(=O)[C@H]2[C@@H](C1=O)[C@@]1([NH2+][C@H]2C(C)C)C(=O)Nc2ccccc21
|
C04082702_decoy
|
MK14
|
Decoy
| 0
| -6.44047
| -5.52
| -2.47
| -3.224704
| 179,872
|
CCc1ccc2c(c1)[C@]1([NH2+][C@@H](Cc3ccccc3)[C@H]3C(=O)N(CCc4ccccc4)C(=O)[C@H]31)C(=O)N2
|
C12882358_decoy
|
MK14
|
Decoy
| 0
| -6.61309
| -5.74
| -3.04
| -3.587086
| 189,581
|
CC(C)OC(=O)c1c(NC(=O)CSc2n[nH]c(N)n2)sc2c1CCCC2
|
C05860390_decoy
|
MK14
|
Decoy
| 0
| -6.28313
| -6.47
| -4.38
| -3.813315
| 163,573
|
C[C@@]1(C(=O)NCc2ccc(Cl)cc2)Cn2c(cc3ccsc32)C(=O)N1Cc1ccco1
|
C64892819_decoy
|
MK14
|
Decoy
| 0
| -6.70928
| -5.79
| -3.51
| -4.885341
| 181,369
|
CCCCCCN(C(=O)c1c(O)cccc1O)[C@H](C(=O)NC(C)(C)C)c1ccc(Cl)cc1
|
C36514670_decoy
|
MK14
|
Decoy
| 0
| -6.1837
| -4.86
| -3.42
| -3.28665
| 160,756
|
C[C@@H]([NH2+]CC1(c2ccc(Cl)cc2)CCOCC1)C(=O)Nc1ccccc1OC(F)F
|
C60036317_decoy
|
MK14
|
Decoy
| 0
| -6.72423
| -5.14
| -1.41
| -4.583149
| 189,568
|
CCS(=O)(=O)N1CCc2cc(C(=O)CN3C(=O)N[C@@](C)(c4ccc(F)c(F)c4)C3=O)ccc21
|
C16464044_decoy
|
MK14
|
Decoy
| 0
| -6.95994
| -5.91
| -1.66
| -3.619388
| 192,893
|
S=C1N=[NH+][C@@H](c2ccncc2)N1/N=C/C1=CN(c2ccccc2)N[C@@H]1c1ccc(Cl)cc1
|
C39336738_decoy
|
MK14
|
Decoy
| 0
| -8.64936
| -6.76
| -3.92
| -4.122192
| 182,402
|
CCOc1cc([C@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)ccc1O
|
C00726679_decoy
|
MK14
|
Decoy
| 0
| -7.03846
| -4.99
| -2.27
| -3.509497
| 173,383
|
CCN(Cc1ccc(Cl)s1)C(=O)[C@H]1C[C@@H]2CCCC[C@@H]2[NH2+]1
|
C37799984_decoy
|
MK14
|
Decoy
| 0
| -8.47881
| -6.48
| -1.5
| -7.187813
| 165,651
|
O=C(Nc1ccccc1NC(=O)c1cccc(S(=O)(=O)NC2CC2)c1)c1ccc(Cl)cc1
|
C24639400_decoy
|
WEE1
|
Decoy
| 0
| -9.66829
| -5.43
| -1.3
| -5.839306
| 111,331
|
Cc1cc(C)c(C)c(OCC(=O)Nc2sc3c(c2C(N)=O)CC[C@H](C)C3)c1
|
C01937542_decoy
|
MK14
|
Decoy
| 0
| -6.83596
| -7.94
| -1.06
| -4.516006
| 173,529
|
BrC[C@@H](OC[C@@H]1CCOC1)c1ccc(Br)cc1
|
C50481788_decoy
|
MK14
|
Decoy
| 0
| -7.65565
| -5.87
| -0.48
| -10.003887
| 174,715
|
COc1ccc(C(=O)[O-])cc1S(=O)(=O)/N=c1/[nH]c(-c2ccc(OC(F)F)cc2)c(C)s1
|
C13030714_decoy
|
WEE1
|
Decoy
| 0
| -8.7047
| -8.02
| -1.47
| -8.226486
| 116,643
|
Cc1c(C(=O)N[C@@H](C)c2ccc(NC(=O)C3CC3)cc2)sc2nc3n(c(=O)c12)CCCCC3
|
C27299634_decoy
|
WEE1
|
Decoy
| 0
| -9.99857
| -8.65
| -2.61
| -11.346069
| 112,925
|
Cc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2ccc(N3CCC(C)CC3)cc2)c2cccc(C)c2C)cc1
|
C22347497_decoy
|
MK14
|
Decoy
| 0
| -6.93123
| -6.43
| -2.04
| -3.946223
| 184,892
|
CC[C@@H](C)Sc1nnc(NC(=O)CSc2nc(N/N=C/c3ccc(OC)c(OC)c3)n[nH]2)s1
|
C21039170_decoy
|
MK14
|
Decoy
| 0
| -9.37608
| -6.03
| -2.81
| -4.891935
| 166,464
|
Cc1ccccc1C[NH+](C)[C@@H](C[NH3+])c1ccc(Br)o1
|
C48872086_decoy
|
CXCR4
|
Decoy
| 0
| -8.04404
| -7.09
| -2.03
| -7.722586
| 83,063
|
O=C(N[C@H](Cc1ccccc1)C(=O)N1CCC2(CC1)NCCc1[nH+]c[nH]c12)c1cccs1
|
C24985650_decoy
|
MK14
|
Decoy
| 0
| -7.58626
| -4.98
| -2.63
| -3.743848
| 163,394
|
C[C@@H](NC(=O)C[NH+](C)[C@@H](C)c1ccc(S(N)(=O)=O)cc1)c1ccc(Cl)cc1Cl
|
C23259728_decoy
|
MK14
|
Decoy
| 0
| -9.06463
| -4.67
| -2.11
| -4.22395
| 160,692
|
Cc1ccc(C(=O)Nc2cc[nH]n2)cc1Nc1ncnc2c1cnn2-c1ccccc1
|
CHEMBL410136_active
|
MK14
|
Active
| 1
| -8.05794
| -9.57
| 0.2
| -8.609858
| 157,353
|
Nc1nc(Cc2nc3ncc(Br)cc3[nH]2)cs1
|
C43460825_decoy
|
WEE1
|
Decoy
| 0
| -8.76021
| -7
| 0.16
| -15.153502
| 115,542
|
CCOc1cc([C@@H]2Nc3ccc4ccccc4c3C3=C2CC(C)(C)CC3=O)ccc1O
|
C00675443_decoy
|
MK14
|
Decoy
| 0
| -7.31557
| -3.02
| -2.33
| -2.562983
| 170,777
|
Cc1ccc(Cl)cc1-n1nc(-c2c(C)nc3scc(CC(=O)NCCC(C)C)n3c2=O)cc1C
|
C35911995_decoy
|
MK14
|
Decoy
| 0
| -9.43384
| -5.26
| -2.11
| -4.477223
| 184,754
|
Cc1ccc(S(=O)(=O)N2CCN(C(=O)C[NH2+][C@@H]3CCCC[C@@H]3C)CC2)cc1
|
C04897768_decoy
|
MK14
|
Decoy
| 0
| -7.75403
| -4.68
| -2.87
| -3.689804
| 158,225
|
CC(C)C(=O)Nc1ccc(NC(=O)C(=O)N[C@H](C)C[NH+]2CCC[C@H](C)C2)cc1
|
C67397892_decoy
|
MK14
|
Decoy
| 0
| -8.10531
| -4.66
| -1.41
| -4.584096
| 189,069
|
NC(=O)c1c(NC(=O)CSc2nc3ccccc3[nH]2)sc2c1CCCC2
|
C08725553_decoy
|
MK14
|
Decoy
| 0
| -6.10587
| -5.23
| -1.22
| -2.984972
| 174,028
|
CCC[C@@H]1C[C@@H](C(=O)N[C@H]([C@@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)[C@H](C)O)[NH+](C)C1
|
C31357046_decoy
|
CXCR4
|
Decoy
| 0
| -8.57922
| -8.7
| -2.68
| -9.531464
| 83,255
|
CSc1ccc(NC(=O)C(=O)NCC(C)(C)[NH+]2CCc3ccccc3C2)cc1
|
C41926768_decoy
|
MK14
|
Decoy
| 0
| -9.61227
| -6.27
| -0.76
| -6.835731
| 158,412
|
CCCNC(=O)c1csc(-c2ccccc2OCc2ccc(Cl)c(Cl)c2)n1
|
C34714436_decoy
|
MK14
|
Decoy
| 0
| -8.9253
| -7.86
| -0.78
| -10.689853
| 189,643
|
O=C(CNC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1)N/N=C/c1ccc(Br)cc1
|
C11667585_decoy
|
WEE1
|
Decoy
| 0
| -8.71686
| -9.69
| -4.85
| -9.04328
| 111,818
|
C[C@H](NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)/[NH+]=c1/ccc2c(C(F)(F)F)cc(O)oc-2c1
|
C35051130_decoy
|
CXCR4
|
Decoy
| 0
| -8.76665
| -9.06
| -2.32
| -4.496693
| 83,284
|
CCOC(=O)C1CCC(CNC(=O)N2CCC3=c4ccccc4=[NH+][C@H]3[C@H]2c2ccccc2F)CC1
|
C63571358_decoy
|
MK14
|
Decoy
| 0
| -9.41591
| -6.19
| -4.71
| -5.744417
| 165,214
|
O=[N+]([O-])c1ccc(Br)cc1S(=O)(=O)N1CCCCCC1
|
C38039592_decoy
|
MK14
|
Decoy
| 0
| -7.09323
| -5.33
| -0.55
| -3.366916
| 171,744
|
N#CC1=C(N)Oc2cc(OC(=O)c3ccc(F)cc3)ccc2[C@H]1c1cccs1
|
C38656203_decoy
|
WEE1
|
Decoy
| 0
| -8.92012
| -9.46
| -0.38
| -8.193432
| 116,683
|
O=C(Nc1ccc(-c2cn3ccsc3n2)cc1)C1(c2ccc(Cl)cc2)CCCC1
|
C38735285_decoy
|
MK14
|
Decoy
| 0
| -8.62058
| -4.66
| -3.42
| -3.653669
| 185,511
|
CCN/C(=N\c1ccc(Cl)c(Cl)c1)S[C@@H]1CC(=O)N(c2ccc(C(=O)[O-])cc2)C1=O
|
C19827480_decoy
|
MK14
|
Decoy
| 0
| -7.90849
| -6.62
| -2.78
| -4.547211
| 179,067
|
COc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H](C(=O)c2ccccc2)[C@H](c2cccc([N+](=O)[O-])c2)C[NH+]1C
|
C08771238_decoy
|
MK14
|
Decoy
| 0
| -4.9795
| -4.92
| -3.25
| -2.910563
| 192,424
|
O=c1[nH]cnc2c1sc1nnc(-c3ccccc3)c(-c3ccccc3)c12
|
C01033664_decoy
|
MK14
|
Decoy
| 0
| -6.69837
| -5.64
| -4.89
| -4.226803
| 164,717
|
O=C1[NH+]=c2ccccc2=C/C1=C/NC[C@@H](O)c1ccc(F)c(F)c1
|
C41701504_decoy
|
MK14
|
Decoy
| 0
| -7.55799
| -5.53
| -0.68
| -3.657006
| 158,844
|
C[C@H](C(=O)N1CCN(C)CC1)[C@H]1CC[C@@]2(C)Cc3sc(NC(=O)CC(C)(C)C)nc3[C@@H](C)[C@@H]2[C@H]1O
|
C20504555_decoy
|
WEE1
|
Decoy
| 0
| -8.35985
| -5.5
| -3.83
| -5.477382
| 111,572
|
Cc1ccc(C)c(N2CCN(C(=S)Nc3ccc4[nH+]c(N5CCCC5)cc(C)c4c3)CC2)c1
|
C20183141_decoy
|
WEE1
|
Decoy
| 0
| -10.7714
| -9.39
| -2.66
| -9.452194
| 116,861
|
O=C(CC1=c2ccccc2=[NH+]C1)N1CCC(N2c3[nH+]cccc3N[C@@H]2CCc2ccccc2)CC1
|
C64143596_decoy
|
MK14
|
Decoy
| 0
| -6.77918
| -4.95
| -3.23
| -4.238492
| 168,161
|
Cc1cc(Br)cc(N)c1NC(=O)c1cscn1
|
C62353513_decoy
|
WEE1
|
Decoy
| 0
| -7.44912
| -7.95
| -0.36
| -7.541095
| 112,797
|
Cc1ccsc1C(=O)NNC(=O)c1cc2c(s1)CC[C@@H](C)C2
|
C57381976_decoy
|
WEE1
|
Decoy
| 0
| -10.4695
| -7.24
| -1.55
| -7.923106
| 114,691
|
O=C(Nc1ccccc1Sc1ccccc1)[C@@H]1CCC[NH+](Cc2nc(-c3ccc(Cl)cc3)no2)C1
|
C31045529_decoy
|
MK14
|
Decoy
| 0
| -8.6999
| -5.28
| -3.49
| -4.185506
| 164,544
|
Cc1ccc(OCC(=O)NNC(=O)[C@H](C)Oc2c(C)cc(Br)cc2C)cc1
|
C14643121_decoy
|
MK14
|
Decoy
| 0
| -7.59648
| -4.66
| -1.83
| -3.812672
| 178,390
|
CCCOc1ccc(C2C(C#N)=C(N)SC(N)=C2C#N)cc1OC
|
C02117986_decoy
|
MK14
|
Decoy
| 0
| -6.58245
| -4.3
| -0.72
| -3.116783
| 171,623
|
C[NH+](Cc1ccccc1NCC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)C1CCCCC1
|
C09125884_decoy
|
MK14
|
Decoy
| 0
| -8.86387
| -5.72
| -3.52
| -4.39735
| 190,072
|
C=CCn1c(N/N=C/c2ccc(Br)cc2)nc2c(c1=O)C1(CCCCC1)Cc1ccccc1-2
|
C40036750_decoy
|
MK14
|
Decoy
| 0
| -7.49227
| -7.92
| -4.61
| -4.426857
| 173,013
|
CC[C@H](C)Cc1c(C)sc2nc(SCC(=O)Nc3ccc(Cl)cn3)[nH]c(=O)c12
|
C18342769_decoy
|
MK14
|
Decoy
| 0
| -8.96973
| -6.37
| -3.76
| -7.014756
| 178,392
|
COC(=O)c1c(S(=O)(=O)N2C[C@@H](C)O[C@@H](C)C2)sc2c1CCN(C(=O)CC1=CCCCC1)C2
|
C15072226_decoy
|
MK14
|
Decoy
| 0
| -9.20367
| -4.85
| -3.43
| -4.531145
| 189,238
|
O=C1/C(=C/c2cc(Br)ccc2O)S/C(=N/N=C\C=C\c2ccccc2)N1Cc1ccco1
|
C47138782_decoy
|
MK14
|
Decoy
| 0
| -10.2577
| -5.6
| -3.7
| -5.230488
| 172,954
|
Cc1nc(-c2ccc(N(C)C)cc2)cc([C@H]2C[NH+]3CC[C@H]2C[C@@H]3COC(=O)Nc2ccc(F)cc2F)n1
|
C15672494_decoy
|
MK14
|
Decoy
| 0
| -7.72738
| -5.6
| -3.14
| -3.986875
| 162,397
|
Cc1cccc(CC(=O)N2C[C@@H](C(=O)NCCc3cc(C)ccc3C)C3(CC[NH2+]CC3)C2)c1
|
C39677095_decoy
|
MK14
|
Decoy
| 0
| -6.68489
| -5.92
| -3.47
| -3.887946
| 168,807
|
Cc1cc(C)c2c(c1)/C(=N/Nc1ccc(C(=O)N[C@@H](C)CCc3ccccc3)cc1)C(=O)N2
|
C23322331_decoy
|
MK14
|
Decoy
| 0
| -8.74552
| -6.33
| -2.22
| -4.669274
| 178,733
|
O=C(c1ccc2cc[nH]c2c1)N1CCc2c(cnn2-c2ccccc2Cl)C1
|
CHEMBL242908_active
|
MK14
|
Active
| 1
| -8.1623
| -4.96
| 0.02
| -3.416671
| 157,656
|
Cc1cc(C)cc(NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)OCC(C)C)c1
|
C04491958_decoy
|
MK14
|
Decoy
| 0
| -7.2828
| -8.44
| -4.51
| -4.81586
| 191,324
|
CN(C)c1ccc(S(=O)(=O)N2CCCCC2)cc1NS(=O)(=O)c1ccc(F)c(C(=O)[O-])c1
|
C13247345_decoy
|
WEE1
|
Decoy
| 0
| -8.88375
| -8.8
| -1.96
| -8.646948
| 114,160
|
COc1ccc2c(c1)[C@@]1(C(=O)N2)[C@H](C(=O)c2ccccc2)[C@H](c2ccc(Cl)cc2)[C@H]2CSCN21
|
C35855210_decoy
|
MK14
|
Decoy
| 0
| -6.63372
| -6.77
| -1.97
| -3.837997
| 173,057
|
COC[C@H]1CCC[NH+]1C[C@H]1C[NH+]2CC[C@@H]1C[C@@H]2CNS(=O)(=O)c1ccc(Cl)cc1
|
C43527621_decoy
|
MK14
|
Decoy
| 0
| -8.31187
| -6.05
| -2.55
| -4.33612
| 168,140
|
CC(C)c1ccc([C@H]2C(C#N)=C(SCC(N)=O)NC3=C2C(=O)CCC3)cc1
|
C02343362_decoy
|
MK14
|
Decoy
| 0
| -7.84227
| -4.81
| -1.92
| -3.64559
| 190,505
|
NNc1cc(C(=O)N2CC[C@@H]3CCCC[C@@H]3C2)cc(Cl)n1
|
C51090836_decoy
|
WEE1
|
Decoy
| 0
| -7.62133
| -7.23
| -1.21
| -7.510841
| 115,536
|
Cc1ccccc1O[C@H](C)C(=O)NNC(=O)COc1c(C)cc(Br)cc1Br
|
C13994165_decoy
|
WEE1
|
Decoy
| 0
| -8.21272
| -7.69
| -1.1
| -9.556492
| 113,816
|
CCOc1cc(/C=C2\CCCn3c2nc2c(Cc4ccccc4)cccc2c3=O)cc(-c2ccccc2O)c1
|
C39483105_decoy
|
MK14
|
Decoy
| 0
| -8.38588
| -7.37
| -3.4
| -5.109642
| 172,950
|
[NH3+]Cc1cc(F)ccc1Oc1c(Cl)cc([N+](=O)[O-])cc1Cl
|
C50440552_decoy
|
MK14
|
Decoy
| 0
| -6.73182
| -6.94
| -0.32
| -6.521404
| 188,346
|
Cc1ccccc1CC(=O)N1C[C@@H](C(=O)NC[C@H](c2cccnc2)[NH+]2CCCC2)C2(CC[NH2+]CC2)C1
|
C39595248_decoy
|
MK14
|
Decoy
| 0
| -6.4039
| -4.6
| -2.49
| -3.279638
| 163,188
|
COc1ccc(CCN2C(=O)C[C@H](C(=O)Nc3ccccc3F)S/C2=N\c2ccc(OC)cc2)cc1
|
C58942203_decoy
|
MK14
|
Decoy
| 0
| -7.81288
| -5.56
| -3
| -3.966643
| 180,419
|
O=[N+]([O-])c1ccc(NCC[NH2+]Cc2ccc(OCc3ccc(Cl)cc3)c(Br)c2)cc1
|
C20876476_decoy
|
MK14
|
Decoy
| 0
| -8.80362
| -7.74
| -3.43
| -10.564858
| 188,289
|
CCc1nc(-c2cccc(C)c2)c(-c2ccnc(NC(=O)CCc3ccccc3)c2)s1
|
CHEMBL194201_active
|
MK14
|
Active
| 1
| -7.76821
| -5.33
| -2.06
| -4.277102
| 157,449
|
I[C@H]1CCC[C@]2(CCC[C@H](Cc3ccccc3)[NH+]2Cc2ccccc2)C1
|
C39520660_decoy
|
MK14
|
Decoy
| 0
| -6.1982
| -3.73
| -3.12
| -2.680368
| 173,257
|
CCC(C)(C)[C@H]1CCc2c(sc3c2C(O)=N[C@@H](c2ccco2)N3)C1
|
C04553417_decoy
|
MK14
|
Decoy
| 0
| -8.7981
| -8.25
| -0.69
| -7.944728
| 184,258
|
CN(C[C@@H]1C=c2cc(F)ccc2=[NH+]1)C(=O)[C@@H]1C=C(COc2c(F)cccc2F)ON1
|
C64093545_decoy
|
CXCR4
|
Decoy
| 0
| -7.41697
| -9.89
| -1.77
| -4.152766
| 84,133
|
Cc1ccc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccc(Cl)cc2)C3)o1
|
C21225764_decoy
|
MK14
|
Decoy
| 0
| -6.43448
| -5.11
| -3.08
| -2.800846
| 179,352
|
CSc1ccc(NC(=O)CN2C(=O)N(C)C3(CCCCC3)C2=O)cc1
|
C10928209_decoy
|
MK14
|
Decoy
| 0
| -8.19263
| -4.75
| -1.29
| -4.210157
| 188,380
|
O=C(C[C@H]1S/C(=N/N=C/c2ccc(Cl)cc2)NC1=O)Nc1ccc(Cl)cc1
|
C33781267_decoy
|
MK14
|
Decoy
| 0
| -6.79047
| -5.07
| -1.41
| -3.208761
| 175,511
|
C/C(=N\NC(N)=S)C1=CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C
|
C12474828_decoy
|
MK14
|
Decoy
| 0
| -8.57016
| -5.18
| -0.84
| -4.454392
| 160,830
|
CCCC[NH+](C)[C@@H](C[NH3+])c1cc(Cl)c(OCC)c(OCC)c1
|
C32089012_decoy
|
CXCR4
|
Decoy
| 0
| -8.87817
| -6.89
| -3.13
| -10.000838
| 83,991
|
CCCCSc1nc2c(c(=O)[nH]1)[C@H](c1ccccc1)C1=C(CCCC1=O)N2
|
C05868803_decoy
|
MK14
|
Decoy
| 0
| -8.9868
| -5.44
| -4.63
| -3.984243
| 177,688
|
Nn1c(SCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)nnc1-c1cccc([N+](=O)[O-])c1
|
C59790017_decoy
|
MK14
|
Decoy
| 0
| -6.84936
| -6.89
| -1.86
| -4.242625
| 191,318
|
CCC(CC)C(=O)N1CCC(NC(=O)N2CC[C@@H]([NH+]3CCCC3)C2)CC1
|
C66187069_decoy
|
MK14
|
Decoy
| 0
| -7.8997
| -5.12
| -3.51
| -3.28186
| 191,016
|
C[C@H]1CCCC[C@@H]1NC(=O)NC(=O)CN1Cc2ccccc2C[C@@H]1C(N)=O
|
C57753909_decoy
|
MK14
|
Decoy
| 0
| -7.2738
| -5.05
| -5.25
| -3.535681
| 182,455
|
C[C@@H](Br)[C@@H](C)Cc1ccc([N+](=O)[O-])cc1Cl
|
C49964438_decoy
|
MK14
|
Decoy
| 0
| -6.92774
| -4.82
| -0.36
| -3.737476
| 187,607
|
COCCCN1C(=O)c2[nH]nc(-c3cc(C)cc(C)c3O)c2[C@H]1c1cccc(OCc2ccccc2)c1
|
C39911731_decoy
|
MK14
|
Decoy
| 0
| -6.67325
| -5.12
| -3.08
| -3.603862
| 186,161
|
Cc1ccc([C@H](CC(=O)[O-])NC(=O)C2CCN(S(=O)(=O)c3ccc(C(C)C)cc3)CC2)cc1
|
C13180218_decoy
|
MK14
|
Decoy
| 0
| -8.01861
| -6.09
| -3.9
| -5.111533
| 179,032
|
CC[NH+](CC)[C@H](C(=O)Nc1ccc(NC(=O)NC(C)C)cc1)c1ccccc1
|
C67246393_decoy
|
CXCR4
|
Decoy
| 0
| -7.72036
| -7.27
| -3.19
| -3.860441
| 84,384
|
CC[NH+](CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)C[C@@H](C)O3)[C@H]1c1ccc(N(C)C)cc1
|
C09313307_decoy
|
MK14
|
Decoy
| 0
| -7.86659
| -5.37
| -1.76
| -3.907749
| 163,846
|
COc1ccc2c(c1)CCCN2C(=O)[C@H](C)Oc1ccc(Br)cc1
|
C21975735_decoy
|
MK14
|
Decoy
| 0
| -5.61073
| -5.25
| -3.04
| -3.087364
| 179,394
|
CCN1C(=O)[C@H](CC(=O)Nc2c(C)cccc2C)Nc2cc(S(=O)(=O)N(C)C)ccc21
|
C09631642_decoy
|
MK14
|
Decoy
| 0
| -6.61706
| -6.05
| -2.92
| -3.615808
| 182,636
|
COc1ccc(Cl)cc1NC(=S)/N=C(\NCCc1ccc(O)cc1)Nc1nc(C)cc(C)n1
|
C14158896_decoy
|
MK14
|
Decoy
| 0
| -7.07455
| -5.56
| -5.24
| -3.743142
| 167,428
|
CCOC(=O)c1c(NC(=O)[C@H]2COc3ccccc3O2)sc2c1CC(C)(C)[NH2+]C2(C)C
|
C08860078_decoy
|
MK14
|
Decoy
| 0
| -9.41534
| -6.16
| -1.7
| -4.518767
| 190,143
|
COc1ccc(OC)c([C@H]2Oc3ccc(Cl)cc3C3=C2[C@H](c2cccs2)N2NC=NC2=N3)c1
|
C25784102_decoy
|
MK14
|
Decoy
| 0
| -7.0203
| -5.15
| -4
| -3.352646
| 177,555
|
CCc1c(-c2ccc(C#N)cc2)c(C(N)=O)c(C)n1C1CCCCCCC1
|
C33594316_decoy
|
MK14
|
Decoy
| 0
| -8.03556
| -4.43
| -0.15
| -3.466958
| 169,301
|
Cc1ccc(C)c(OC2CC[NH+]([C@@H](C)c3nnc(-c4cccs4)o3)CC2)c1
|
C66437307_decoy
|
CXCR4
|
Decoy
| 0
| -9.4831
| -8.59
| -2.46
| -10.709481
| 85,836
|
O=C(CCCCCNc1nc(=S)[nH]c2ccccc12)NC1CC[NH+](Cc2ccccc2)CC1
|
C20646128_decoy
|
MK14
|
Decoy
| 0
| -9.28012
| -5.62
| -3.18
| -4.604257
| 160,133
|
COC(=O)[C@@H]1[NH+]=c2cccc(OC)c2=C1NC(=O)[C@@H](C)[NH+]1CCc2ccccc2C1
|
C38691086_decoy
|
MK14
|
Decoy
| 0
| -6.47535
| -6.82
| -3.25
| -4.054784
| 167,693
|
C[C@]1(c2cccc(Br)c2)NC(=O)N(C[C@@H](O)COc2ccc(-c3ccccc3)cc2)C1=O
|
C11376995_decoy
|
MK14
|
Decoy
| 0
| -8.07455
| -5.91
| -3.85
| -4.272373
| 183,732
|
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