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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(C(=O)Oc2ccc([C@H]3NC(=O)c4c(sc5c4CC[C@@H](C(C)(C)C)C5)N3)cc2)cc1
|
C17086038_decoy
|
MK14
|
Decoy
| 0
| -7.29502
| -6.46
| -1.65
| -3.766824
| 180,635
|
COc1ccc(-c2[nH]nc3c2[C@H](c2ccc(OC)c(OCc4ccccc4)c2)C(C#N)=C(N)O3)cc1
|
C39324902_decoy
|
WEE1
|
Decoy
| 0
| -9.65073
| -6.75
| -1.66
| -6.752959
| 115,795
|
O=C(NCCCN1CCC([NH+]2CCCCC2)CC1)[C@H]1CCCN(c2[nH+]ccc3sccc23)C1
|
C33174398_decoy
|
CXCR4
|
Decoy
| 0
| -9.9642
| -8.35
| -3.82
| -8.361302
| 85,649
|
C[C@H](SCC(=O)N[C@H]1CCCC[C@@H]1C)c1nc(N)nc(Nc2ccccc2)n1
|
C12528531_decoy
|
MK14
|
Decoy
| 0
| -5.08136
| -7.5
| -2.54
| -4.860438
| 160,580
|
C[C@H]1c2ccc(O)cc2OC(=O)[C@H]1CCC(=O)NCCC1=c2cc(Cl)ccc2=[NH+]C1
|
C63490810_decoy
|
MK14
|
Decoy
| 0
| -9.85717
| -6.31
| -2.58
| -5.560199
| 174,511
|
N#C[C@@H]1C(=O)N=C(N2CCC(Cc3ccccc3)CC2)NC12CCCC2
|
C10382052_decoy
|
MK14
|
Decoy
| 0
| -8.15232
| -5.35
| -1.68
| -3.806757
| 167,733
|
CC(C)[C@H](C)NC(=O)CSc1nc(Cl)cc(N2CC[NH+](C/C=C/c3ccccc3)CC2)n1
|
C35317836_decoy
|
MK14
|
Decoy
| 0
| -9.55547
| -5.74
| -3.86
| -4.529208
| 165,199
|
Cc1ccc(C(=O)NCCCC2CCCCC2)cc1C(=O)Nc1ccc(N)nc1
|
CHEMBL520718_active
|
MK14
|
Active
| 1
| -8.90939
| -5.66
| -2.31
| -5.066531
| 157,702
|
CC1CC[NH+](Cc2ccc(Nc3nc4c(c(=O)[nH]3)CSC4)cc2)CC1
|
C41604883_decoy
|
MK14
|
Decoy
| 0
| -7.07954
| -5.07
| -3.45
| -3.321063
| 176,799
|
CN(C(=O)c1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@@H]3C2)cc1)c1ccccc1
|
C04163850_decoy
|
MK14
|
Decoy
| 0
| -8.68323
| -5.71
| -4.13
| -4.616899
| 191,372
|
O=C(NCCc1nnc2n1CCCCC2)c1cc(Br)ccc1O
|
C24924564_decoy
|
MK14
|
Decoy
| 0
| -7.8551
| -5.28
| -2.34
| -3.758039
| 175,341
|
CCOC(=O)c1oc2nc(-c3cccs3)cc(-c3ccco3)c2c1N
|
C01035474_decoy
|
MK14
|
Decoy
| 0
| -7.76785
| -7.09
| -1.64
| -8.71419
| 187,024
|
O=C(NC[C@H]1OCCc2ccccc21)[C@H]1CN(C(=O)c2ccc(Cl)cc2Cl)CC12CC[NH2+]CC2
|
C39668838_decoy
|
MK14
|
Decoy
| 0
| -7.98525
| -5.66
| -2.44
| -3.605019
| 161,746
|
COc1cc([C@@H]2Nc3ccc(C(C)=O)cc3[C@@H]3C=CC[C@H]32)ccc1O
|
C14458902_decoy
|
MK14
|
Decoy
| 0
| -9.0844
| -1.85
| -1.53
| -3.808878
| 159,828
|
CC(C)NC(=S)N1CCC2(CC1)[NH2+][C@@H](C(C)C)C(=O)N2Cc1ccccc1
|
C36024346_decoy
|
MK14
|
Decoy
| 0
| -6.85574
| -4.07
| -2.29
| -2.915727
| 169,398
|
COC(=O)c1c(NC(=O)CSc2nnc(C(F)(F)F)n2N)sc2c1CC[C@@H](C)C2
|
C36188545_decoy
|
MK14
|
Decoy
| 0
| -8.10539
| -5.26
| -2.9
| -4.561055
| 168,696
|
C[C@H](NC(=O)NCC(=O)Nc1ccc(F)c(F)c1)c1ccc(Cl)cc1Cl
|
C46881703_decoy
|
MK14
|
Decoy
| 0
| -6.87752
| -5.53
| -0.93
| -4.222558
| 187,361
|
Nn1c(SCC(=O)Nc2cccc3c2C(=O)c2ccccc2C3=O)nnc1-c1ccccc1O
|
C59263945_decoy
|
MK14
|
Decoy
| 0
| -9.15467
| -6.59
| -1.59
| -4.927434
| 176,615
|
Cc1cc(C)c2[nH]c(=O)c(CN(Cc3ccc(F)cc3)C(=S)NC3CCCCC3)cc2c1
|
C06300407_decoy
|
MK14
|
Decoy
| 0
| -6.24192
| -4.58
| -2.38
| -3.062387
| 164,796
|
C[C@H]1c2ccc(O)cc2OC(=O)[C@@H]1CCC(=O)NCCC1=c2cc(F)ccc2=[NH+]C1
|
C63486397_decoy
|
MK14
|
Decoy
| 0
| -8.5515
| -6.29
| -2.02
| -5.077653
| 192,519
|
O=S1(=O)C[C@@H](O)[C@@H]([NH2+]CCc2ccc(Cl)cc2Cl)C1
|
C37487466_decoy
|
MK14
|
Decoy
| 0
| -8.56208
| -6.36
| -1.87
| -10.192773
| 158,830
|
Cc1ccc(S(=O)(=O)N2CCC(NC(=O)[C@@H](NC(=O)c3cccs3)c3ccccc3)CC2)cc1
|
C25582124_decoy
|
WEE1
|
Decoy
| 0
| -10.8139
| -8.73
| -3.87
| -10.266894
| 115,985
|
O=S(=O)(NC[C@H](c1ccco1)[NH+]1CCN(c2ccc(F)cc2)CC1)c1ccc(Br)s1
|
C49486318_decoy
|
WEE1
|
Decoy
| 0
| -10.5656
| -5.03
| -2.31
| -5.398224
| 115,697
|
O=S(=O)(Oc1ccc(C2SCCS2)cc1)c1ccc2c(c1)CCC2
|
C16085674_decoy
|
MK14
|
Decoy
| 0
| -7.65789
| -4.9
| -1.34
| -4.374679
| 193,562
|
CCC[NH+](C(C)C)[C@@H](C[NH3+])c1ccccc1OC(F)(F)F
|
C37095765_decoy
|
CXCR4
|
Decoy
| 0
| -6.48566
| -7.35
| -2.26
| -9.18184
| 83,047
|
CC1C/C(=C\C2=c3ccccc3=[NH+]C2)C(=O)/C(=C/C2=c3ccccc3=[NH+]C2)C1
|
C38610745_decoy
|
CXCR4
|
Decoy
| 0
| -9.35995
| -10.35
| -3.12
| -8.548706
| 83,541
|
CCc1ccc2oc3c(c(=O)c2c1)[C@@H](c1ccc(SC)cc1)N(c1cc(C)ccn1)C3=O
|
C40045339_decoy
|
MK14
|
Decoy
| 0
| -6.60416
| -5.06
| -3.12
| -3.185905
| 170,056
|
CCCCCCC(=O)N1C[C@H](C(=O)NCCc2c[nH]c3ccccc23)C2(CC[NH2+]CC2)C1
|
C39597789_decoy
|
MK14
|
Decoy
| 0
| -8.56215
| -7.11
| -1.84
| -5.818121
| 192,648
|
O=C(C[C@H]1S/C(=N/N=C/c2c[nH]c3ccccc23)NC1=O)c1ccc(Cl)cc1
|
C40441768_decoy
|
MK14
|
Decoy
| 0
| -8.9853
| -5.42
| -3
| -4.37734
| 175,512
|
COc1cccc(NS(=O)(=O)c2ccc3[nH]cc(C(=O)NCCc4ccc(Cl)cc4)c(=O)c3c2)c1
|
C08813200_decoy
|
MK14
|
Decoy
| 0
| -9.71439
| -5.83
| -3.19
| -5.362158
| 164,126
|
CC1=C(C(=O)Nc2cccc([N+](=O)[O-])c2)[C@@H](c2ccc(F)cc2F)NC(=O)N1
|
C05560104_decoy
|
MK14
|
Decoy
| 0
| -5.03455
| -5.47
| -3.39
| -2.896247
| 181,674
|
C[C@@H]1CCCC[C@@H]1NC(=O)[C@@H](C)OC(=O)c1ccc2c(c1)SC1=NS(=O)(=O)CCN12
|
C39566653_decoy
|
MK14
|
Decoy
| 0
| -7.34365
| -5.56
| -2.34
| -3.549271
| 175,414
|
COc1ccc2[nH]c3c(=O)n(CCCCCC(=O)NCc4ccc5c(c4)OCO5)c(=S)[nH]c3c2c1
|
C20329068_decoy
|
MK14
|
Decoy
| 0
| -9.33849
| -4.31
| -1.89
| -4.178473
| 162,236
|
C[C@@H]1CN(S(=O)(=O)c2cccc(C(=O)O[C@H](C)C(=O)N[C@@H]3CCCC[C@H]3C)c2)C[C@H](C)O1
|
C34858834_decoy
|
MK14
|
Decoy
| 0
| -6.77648
| -5.72
| -4.52
| -3.483199
| 187,158
|
Cc1cc(/C=N/Nc2nc3ccccc3[nH]2)c(C)n1-c1ccc(Cl)c(Cl)c1
|
C04741867_decoy
|
MK14
|
Decoy
| 0
| -8.78813
| -4.99
| -1.93
| -3.717789
| 175,973
|
Cc1cccc(N2C(=O)[C@H](Cc3ccccc3)[NH+]=C2N(CC[NH+](C)C)Cc2ccccc2)c1
|
C63648844_decoy
|
MK14
|
Decoy
| 0
| -6.69241
| -4.91
| -3.77
| -3.162896
| 160,118
|
COc1ccc(Cl)cc1S(=O)(=O)c1cnc(N(C)Cc2ccccc2)nc1N
|
C67336224_decoy
|
MK14
|
Decoy
| 0
| -6.47739
| -5.22
| -1.57
| -3.176939
| 175,921
|
CCOC(=O)[C@@H]1CCCN(C(=O)[C@@H]2Cc3cc([N+](=O)[O-])ccc3N3CC[NH+](CC(=O)N4CCCC4)C[C@H]23)C1
|
C35544491_decoy
|
MK14
|
Decoy
| 0
| -6.85494
| -5.11
| -2.35
| -3.715908
| 181,435
|
O=[N+]([O-])c1ccc(/N=C/c2c[nH]c3ccc(Br)cc23)cc1C(F)(F)F
|
C12600340_decoy
|
MK14
|
Decoy
| 0
| -7.63925
| -5.3
| -0.85
| -4.104907
| 177,067
|
Nc1ccc(S(=O)(=O)Nc2ccccc2Oc2ccc(Cl)cc2Cl)cc1
|
C01044856_decoy
|
MK14
|
Decoy
| 0
| -7.90488
| -7.39
| -1.92
| -7.240032
| 186,333
|
Cc1cccc(Cl)c1NC(=O)c1cnc(Nc2ccccc2)s1
|
CHEMBL186177_active
|
MK14
|
Active
| 1
| -8.46807
| -4.52
| -0.47
| -3.62792
| 157,714
|
COCC[NH+]1CCC[C@]2(CC[NH+](Cc3c[nH]nc3-c3cc(C)ccc3C)C2)C1
|
C12306044_decoy
|
CXCR4
|
Decoy
| 0
| -9.65702
| -8.59
| -1.37
| -11.246392
| 85,192
|
O=C([C@H]1NOC2=C1CCCC2)N1CCC2=c3ccccc3=[NH+][C@@H]2[C@@H]1c1ccccn1
|
C64031820_decoy
|
MK14
|
Decoy
| 0
| -5.89168
| -5.13
| -1.86
| -2.781626
| 166,912
|
Cc1cccc(OCC(=O)Oc2ccc3c(c2)OC(N)=C(C#N)[C@H]3c2ccc(Cl)cc2)c1C
|
C38651394_decoy
|
MK14
|
Decoy
| 0
| -6.65692
| -5.82
| -2.13
| -3.484707
| 178,449
|
O=C(C1=C(O)C(=O)N(Cc2ccco2)[C@H]1c1ccc(Cl)cc1)c1cc2ccccc2o1
|
C01129556_decoy
|
MK14
|
Decoy
| 0
| -5.84718
| -5.57
| -3.34
| -3.178791
| 174,747
|
Cc1cc(C)c2cc([C@H](c3nnnn3C3CCCCC3)[NH+]3CCN(c4ccc(F)cc4)CC3)c(=O)[nH]c2c1
|
C06193747_decoy
|
MK14
|
Decoy
| 0
| -6.97316
| -5.74
| -2.41
| -3.277412
| 190,176
|
Cc1ccc(Br)cc1S(=O)(=O)N(C)Cc1ccccc1O
|
C40692032_decoy
|
MK14
|
Decoy
| 0
| -7.95521
| -3.75
| -1.21
| -3.242894
| 158,904
|
CC(=O)Nc1cc(NC(C)=O)cc(C(=O)O[C@@H](C)c2ccc([N+](=O)[O-])cc2)c1
|
C66877862_decoy
|
MK14
|
Decoy
| 0
| -6.40455
| -6.41
| -1.64
| -3.718474
| 191,620
|
CC(C)[NH+]1CCc2c(sc3c2C(O)=N[C@@H](c2cccc(OC(=O)/C=C/c4ccco4)c2)N3)C1
|
C08922868_decoy
|
MK14
|
Decoy
| 0
| -8.37322
| -6.38
| -1.77
| -4.807443
| 176,875
|
CCOC(=O)C1=C(C)N=C2SC=C(/C=C(\[O-])N[C@H](C)CC)N2[C@@H]1c1ccc(C(F)(F)F)cc1
|
C36050191_decoy
|
WEE1
|
Decoy
| 0
| -6.93013
| -4.65
| -3.66
| -4.537481
| 116,486
|
Cc1ccc(Br)cc1S(=O)(=O)/N=c1/[nH]c2c(s1)C[NH2+]CC2
|
C36233265_decoy
|
MK14
|
Decoy
| 0
| -7.77222
| -7.16
| -2.74
| -9.488608
| 158,500
|
CN(C)c1ccc([C@@H](CNS(=O)(=O)c2cc(F)ccc2F)N2CCN(c3ccc(F)cc3)CC2)cc1
|
C21755100_decoy
|
MK14
|
Decoy
| 0
| -7.27874
| -5.2
| -1.63
| -4.059884
| 180,946
|
C=CCNC(=S)N1N=C2c3ccccc3CC[C@@H]2[C@@H]1c1ccccc1Cl
|
C04334946_decoy
|
MK14
|
Decoy
| 0
| -5.89541
| -6.06
| -1.91
| -3.417687
| 185,262
|
N#Cc1c(NC(=O)CSc2nnc(N)s2)sc2c1CC[C@H](c1ccccc1)C2
|
C08416964_decoy
|
WEE1
|
Decoy
| 0
| -9.12117
| -8.59
| 0.01
| -7.760036
| 115,106
|
COc1ccccc1N[C@@H](c1ccccc1)c1ccc2cccnc2c1O
|
C01736217_decoy
|
MK14
|
Decoy
| 0
| -6.40015
| -8.38
| -1.4
| -4.163014
| 165,777
|
CCOCC[C@@H]1NN[C@H](NC(=O)[C@@H]2CC(=O)N(CCC3=c4cc(F)ccc4=[NH+]C3)C2)S1
|
C63557271_decoy
|
CXCR4
|
Decoy
| 0
| -10.4392
| -8.58
| -1.78
| -8.522678
| 82,675
|
COc1ccc(C)cc1-c1csc(NC(=O)[C@@]2(C)Sc3ccccc3NC2=O)n1
|
C40804258_decoy
|
MK14
|
Decoy
| 0
| -9.08279
| -5.33
| -0.76
| -3.936908
| 174,450
|
COC(=O)[C@@H]1C[C@@H](NC(=O)Nc2ccccc2)C[NH+]1CC1=CC[C@H]2C[C@@H]1C2(C)C
|
C12451383_decoy
|
WEE1
|
Decoy
| 0
| -8.56686
| -9.37
| -2.3
| -9.045374
| 111,108
|
Cc1cccn2c(C)c(C(=O)C3=C([O-])C(=O)N(CCc4ccccc4)[C@H]3c3ccc(O)cc3)nc12
|
C35484826_decoy
|
MK14
|
Decoy
| 0
| -6.12548
| -6.76
| -1.8
| -3.630164
| 177,859
|
CCOc1cc([C@@H]2C(C(=O)OCCSCC)=C(C)NC3=C2C(=O)C[C@H](c2cccs2)C3)ccc1O
|
C08846427_decoy
|
MK14
|
Decoy
| 0
| -9.81898
| -5.79
| -4.79
| -5.388299
| 164,489
|
O=C(CC[C@@H]1CCCO1)NNC(=S)Nc1ccccc1C(F)(F)F
|
C47435683_decoy
|
MK14
|
Decoy
| 0
| -7.8098
| -5.72
| -1.65
| -9.09305
| 179,147
|
CCCOc1c(Cl)cc([C@H]2CC(=O)Nc3c2ccc2ccccc32)cc1OCC
|
C19691016_decoy
|
MK14
|
Decoy
| 0
| -7.37888
| -6.01
| -1.61
| -3.708873
| 185,195
|
CC(C)NC(=O)Nc1ccc(S(N)(=O)=O)cc1Br
|
C40220895_decoy
|
WEE1
|
Decoy
| 0
| -7.08766
| -8.68
| -1.27
| -7.280462
| 115,565
|
CCOC(=O)C1=C(c2ccccc2)NC(SCC(=O)Nc2cccc(C)c2C)=C(C#N)[C@@H]1c1ccco1
|
C20136783_decoy
|
MK14
|
Decoy
| 0
| -7.13779
| -5.34
| -2.48
| -3.776841
| 180,045
|
N#CC1=C(N)Oc2[nH]nc(-c3ccc(Cl)cc3)c2[C@H]1c1ccc([N+](=O)[O-])s1
|
C04997568_decoy
|
MK14
|
Decoy
| 0
| -5.04432
| -5.08
| -3.18
| -2.679256
| 162,953
|
CC(C)(C(=O)NN)N1CCOCC1
|
C30769518_decoy
|
CXCR4
|
Decoy
| 0
| -5.35264
| -5.81
| -2.02
| -2.524019
| 85,446
|
Cc1ccc2c(c1)=C[C@@H]([C@H]([C@@H]1N=NNN1C1CCCC1)N(CCc1ccccc1)Cc1cccs1)C(=O)[NH+]=2
|
C39710326_decoy
|
MK14
|
Decoy
| 0
| -7.17008
| -5.51
| -1.91
| -3.6386
| 162,662
|
Cc1ccccc1CCNC(=O)[C@@H]1CN(C(=O)[C@H]2CC=CCC2)CC12CC[NH2+]CC2
|
C39691244_decoy
|
MK14
|
Decoy
| 0
| -7.5723
| -5.92
| -3.79
| -4.518701
| 173,354
|
O=[N+]([O-])C/C(=N\S(=O)(=O)c1c[nH+]ccc1NC1CCCCCC1)NC1CCCCCC1
|
C49865040_decoy
|
MK14
|
Decoy
| 0
| -6.02937
| -4.31
| -3.58
| -2.481786
| 163,301
|
O=S1(=O)N=C(CN2CCC[NH+](CCc3cccs3)CC2)Nc2ccccc21
|
C24899420_decoy
|
MK14
|
Decoy
| 0
| -9.03894
| -6.68
| -1.32
| -5.217974
| 158,240
|
CCOC(=O)C1=C(CSc2nc(C)c(C)c(C)c2C#N)OC(N)=C(C#N)[C@H]1c1ccccc1Br
|
C00705889_decoy
|
WEE1
|
Decoy
| 0
| -9.45997
| -7.09
| -1.26
| -7.45308
| 111,946
|
O=C1C[C@@H](c2ccccc2)Cc2[nH]c(=O)c(C(=O)Nc3ccccc3)cc21
|
C35506356_decoy
|
MK14
|
Decoy
| 0
| -8.23825
| -6.91
| -0.27
| -4.768279
| 173,715
|
CCC[C@H](C)[NH+](C)[C@@H](C[NH3+])c1cc(OC)c(OC)cc1Br
|
C37754985_decoy
|
CXCR4
|
Decoy
| 0
| -7.9824
| -6.19
| -1.58
| -8.541899
| 83,996
|
COc1ccc(O[C@@H](c2cccc(Br)c2)[C@@H](C)[NH3+])cc1
|
C43022746_decoy
|
MK14
|
Decoy
| 0
| -8.11332
| -7.1
| -3.45
| -7.521649
| 159,383
|
O=C(C[C@H]1C(=O)N(c2ccccc2)C(=S)N1NC(=O)c1ccccc1)Nc1ccc(F)cc1
|
C58940622_decoy
|
WEE1
|
Decoy
| 0
| -7.51877
| -9.79
| -3.36
| -8.263369
| 111,000
|
C[C@@H]1[C@H]2C[C@@H](C[C@H]1NC(=O)c1ccc(N3CCC[C@H]3c3ccccc3)nc1)C2(C)C
|
C39230281_decoy
|
MK14
|
Decoy
| 0
| -8.33683
| -5.26
| -4.96
| -4.407146
| 185,462
|
CCC[C@@H](CC(=O)Nc1ccc2[nH]c(=O)oc2c1)c1ccc(F)cc1
|
C62220526_decoy
|
MK14
|
Decoy
| 0
| -7.17344
| -7.84
| -2.05
| -7.099206
| 187,012
|
O=C1c2ccccc2C(=O)N1CCSc1nnc(-c2c[nH]c3ccccc23)n1C[C@H]1CCCO1
|
C23517042_decoy
|
MK14
|
Decoy
| 0
| -9.6096
| -6.14
| -1.73
| -5.482595
| 187,142
|
C=CCn1c(SCC(=O)Nc2cc(Cl)ccc2Cl)nnc1-c1ccc(NC(=O)c2csc3c2CCCC3)cc1
|
C03764221_decoy
|
WEE1
|
Decoy
| 0
| -11.629
| -8.54
| -3.57
| -8.204887
| 116,563
|
C[C@@H](Sc1nc(N)c2c3c(sc2n1)CCCC3)C(=O)Nc1ccc(F)c(F)c1F
|
C23590681_decoy
|
MK14
|
Decoy
| 0
| -10.3786
| -5.67
| -2.51
| -5.036119
| 177,298
|
COc1ccc2c(c1)=C1CCN[C@H](c3c([O-])[nH]c(=O)n(-c4cc(C)ccc4C)c3=O)[C@H]1[NH+]=2
|
C63374723_decoy
|
MK14
|
Decoy
| 0
| -6.23163
| -6.73
| -3.81
| -3.363539
| 162,961
|
CCC(C)(C)C1CCC2(CC1)NC(=O)N(CC(=O)NC[C@@H](c1ccccc1Cl)[NH+](C)C)C2=O
|
C22619827_decoy
|
MK14
|
Decoy
| 0
| -6.9096
| -6.54
| -3.42
| -6.319294
| 189,733
|
CCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@]12C(=O)N(C(=O)OCC)c1ccc(Br)cc12
|
C59292984_decoy
|
MK14
|
Decoy
| 0
| -6.96248
| -4.8
| -2.61
| -3.341123
| 164,068
|
CC[NH+](CC)CCNc1ccc(C)c2oc3ccc(O)cc3c(=O)c12
|
C05460315_decoy
|
MK14
|
Decoy
| 0
| -8.22332
| -6.87
| -2.48
| -8.633366
| 175,178
|
O=C(NCc1cn2ccsc2n1)C(=O)Nc1ccc(Cl)cc1F
|
C61978718_decoy
|
MK14
|
Decoy
| 0
| -8.62145
| -5.15
| -0.66
| -4.463943
| 170,405
|
Cc1cc2ccccc2n1CC(=O)NNC(=O)c1ccccc1[N-]S(=O)(=O)c1cccs1
|
C29636057_decoy
|
MK14
|
Decoy
| 0
| -6.87635
| -4.9
| -1.62
| -3.5331
| 179,098
|
CCc1cccc2c1NC(=O)[C@]21[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]2[C@@H]2CCC[NH+]21
|
C05342104_decoy
|
MK14
|
Decoy
| 0
| -7.34408
| -5.77
| -1.96
| -4.528442
| 158,244
|
COc1cc([C@@H]2C(C#N)=C(N)OC3=NN=C(c4ccccc4)[C@H]32)ccc1OCc1ccccc1Cl
|
C08566471_decoy
|
WEE1
|
Decoy
| 0
| -9.41763
| -8.32
| -0.69
| -8.395714
| 115,901
|
COC(=O)c1ccc([C@H]2C(C#N)=C(N)Oc3[nH]nc(-c4ccc(C)cc4C)c32)cc1
|
C36618854_decoy
|
MK14
|
Decoy
| 0
| -5.64202
| -5.32
| -0.63
| -2.991599
| 190,009
|
CS(=O)(=O)c1ccc(CN(C(=O)Nc2ccc(F)cc2F)C2CC[NH+](Cc3ccccc3)CC2)cc1
|
C16080235_decoy
|
WEE1
|
Decoy
| 0
| -8.91306
| -8.63
| -4.1
| -8.247109
| 112,062
|
CC1(C)[C@@H]2CC=C(C[NH+]3CCC([C@@]4(C)NC(=O)N(C5Cc6ccccc6C5)C4=O)CC3)[C@H]1C2
|
C43619451_decoy
|
MK14
|
Decoy
| 0
| -6.80165
| -8.64
| -1.72
| -6.075011
| 170,893
|
CCC[C@@](C)(C[NH2+]C(C)(C)C)C[NH+]1CCN(CCO)CC1
|
C51206363_decoy
|
CXCR4
|
Decoy
| 0
| -7.66573
| -6.52
| -0.83
| -8.276841
| 83,167
|
Cc1cc([C@H](C)NS(=O)(=O)c2ccc(NN)cc2)c(C)o1
|
C44731543_decoy
|
WEE1
|
Decoy
| 0
| -7.29289
| -8.27
| -1.75
| -7.958982
| 112,483
|
Cc1cc2c(cc1Cl)/C(=N/NC1[NH+]=c3ccccc3=[NH+]1)C[C@@H](c1ccc(C(C)(C)C)cc1)O2
|
C38779565_decoy
|
MK14
|
Decoy
| 0
| -6.5814
| -5.59
| -3.04
| -3.351254
| 189,385
|
COc1cc(-c2[nH+]c3ccccn3c2/N=C/c2cc(Br)cc(Br)c2O)ccc1O
|
C00805813_decoy
|
MK14
|
Decoy
| 0
| -8.30434
| -6.16
| -1.79
| -3.943066
| 170,959
|
O=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1ccc(-c2nc3ccccc3s2)s1
|
C03307053_decoy
|
MK14
|
Decoy
| 0
| -10.3582
| -5.5
| -2.43
| -4.6109
| 183,874
|
CCc1ccc([C@H]2CN3C(=O)N(c4cccc5ccccc45)C(=O)[C@]3(C)[C@@H]3[NH+]=c4ccccc4=C32)cc1
|
C63374891_decoy
|
MK14
|
Decoy
| 0
| -6.19616
| -6.06
| -1.62
| -3.175649
| 187,863
|
O=C1NC(=O)c2c1c(-c1ccccc1Cl)cc1c2c2cc(O)c(OCCCN3CCCC3)cc2n1CCO
|
CHEMBL270021_active
|
WEE1
|
Active
| 1
| -12.2627
| -15.95
| 0.22
| -28.225966
| 110,824
|
Nc1nc2n(n1)[C@H](c1ccccc1Cl)C[C@H](c1ccc(F)cc1)N2
|
C13132295_decoy
|
WEE1
|
Decoy
| 0
| -7.48716
| -5.03
| -1.08
| -3.634901
| 114,452
|
CCCSc1nc(N2CC[NH+](CCC)CC2)c2c(C)c(C)sc2n1
|
C34758457_decoy
|
CXCR4
|
Decoy
| 0
| -9.65367
| -7.15
| -2
| -8.601962
| 83,904
|
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