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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]2c3c(oc4c(C)c(C)ccc4c3=O)C(=O)N2CCO)cc1
|
C40062932_decoy
|
MK14
|
Decoy
| 0
| -6.87828
| -5.57
| -1.88
| -3.254443
| 174,102
|
O=C(Cc1cccs1)N[C@@H]1CCN(c2[nH+]c3ccccc3n2C2CCCC2)C1
|
C34907197_decoy
|
MK14
|
Decoy
| 0
| -7.62462
| -4.79
| -1.62
| -3.601287
| 164,586
|
CC(C)NC(=O)[C@@H](N[C@@H](c1ccccc1)c1ccco1)c1ccccc1
|
C56143506_decoy
|
MK14
|
Decoy
| 0
| -7.60806
| -4.69
| -2.26
| -3.770586
| 178,095
|
C=CCn1c(Cc2csc(NC(=O)C[C@@H]3Sc4ccc(Cl)cc4NC3=O)n2)n[nH]c1=S
|
C25682044_decoy
|
MK14
|
Decoy
| 0
| -8.07414
| -7.78
| -2.65
| -5.100398
| 163,498
|
CCOC(=O)c1c(NC(=O)c2cc(Br)c(Br)s2)sc2c1CCCC2
|
C40947995_decoy
|
MK14
|
Decoy
| 0
| -10.6288
| -5.4
| -1.16
| -5.639148
| 160,363
|
O=C(CC1=c2ccccc2=[NH+]C1)Nc1c(-c2ccccc2)nc2sccn12
|
C64343453_decoy
|
MK14
|
Decoy
| 0
| -3.74354
| -5.8
| -1.98
| -2.824237
| 166,011
|
COc1ccc(/N=C/c2cc(Br)c(O)c(Br)c2O)cc1Cl
|
C01433907_decoy
|
MK14
|
Decoy
| 0
| -9.40682
| -4.71
| -1.33
| -4.23527
| 170,818
|
CCCOc1ccccc1/C=C1\S/C(=N\c2ccc(C)cc2O)N(C)C1=O
|
C16936101_decoy
|
MK14
|
Decoy
| 0
| -5.04952
| -6.56
| -1.51
| -3.195538
| 190,840
|
COc1ccc(-c2cc3ccccc3n2C[C@@H](O)CNc2ccc(C(C)C)cc2)cc1
|
C03442408_decoy
|
MK14
|
Decoy
| 0
| -6.65597
| -6.24
| -4.03
| -3.772865
| 177,922
|
COc1cccc2n[nH]/c(=N\C(=O)CCC(=O)NC3CCCCC3)n12
|
C65314459_decoy
|
MK14
|
Decoy
| 0
| -7.20236
| -5.2
| -2.07
| -4.045526
| 182,213
|
Cc1ccc(-n2c(SCC(=O)N/N=C/c3ccc(Cl)c(Cl)c3)nc3sc4c(c3c2=O)CCCC4)cc1
|
C01879246_decoy
|
MK14
|
Decoy
| 0
| -10.4317
| -6.23
| -4.8
| -5.775482
| 172,959
|
O=[N+]([O-])c1ccc([C@H]2Nc3ccc(OCc4ccccc4)cc3[C@@H]3C=CC[C@@H]23)cc1
|
C20756843_decoy
|
MK14
|
Decoy
| 0
| -8.00633
| -5.6
| -2.05
| -4.060676
| 175,250
|
O=C(C[NH+]1CCN2c3ccccc3C[C@H](C(=O)N3CCN(c4cccc(Cl)c4)CC3)[C@@H]2C1)N1CCCC1
|
C35554357_decoy
|
MK14
|
Decoy
| 0
| -7.17459
| -5.81
| -1.64
| -3.848652
| 166,799
|
CC#CCN1C(=O)N[C@@](CCCc2ccccc2)(C2CC[NH+](Cc3nc4ccccc4n3C)CC2)C1=O
|
C12246350_decoy
|
MK14
|
Decoy
| 0
| -8.34623
| -5.31
| -2.04
| -4.94776
| 164,532
|
CC1(C)CCCN1c1cc(C(=O)[O-])c2ccccc2[nH+]1
|
C63073028_decoy
|
MK14
|
Decoy
| 0
| -7.2201
| -5.1
| -1.03
| -3.21772
| 170,664
|
CCN1C([NH-])=CC(=C2N=C(c3ccc(F)cc3)/C(=[NH+]/C(C)=O)S2)c2c1[nH+]c1c(C)cccn1c2=O
|
C26841482_decoy
|
WEE1
|
Decoy
| 0
| -8.17491
| -5.08
| -1.34
| -4.181674
| 111,663
|
CC(C)(C)NC(=O)N1CCC(CNC(=O)C(=O)Nc2cc3c4c(c2)CCC(=O)N4CCC3)CC1
|
C49522772_decoy
|
MK14
|
Decoy
| 0
| -9.09752
| -6.03
| -3.8
| -4.666168
| 181,803
|
C#CCNC(=O)[C@@H](C)Oc1c(Cl)cc(Cl)cc1CC[NH3+]
|
C37722149_decoy
|
CXCR4
|
Decoy
| 0
| -8.39377
| -6.65
| -3.21
| -3.937761
| 84,551
|
CCCCc1[nH]c(Cl)c(CN2CCc3c(nc(N4CCC(C)CC4)[nH]c3=O)C2)[nH+]1
|
C19502323_decoy
|
MK14
|
Decoy
| 0
| -8.7935
| -8.22
| -1.71
| -7.390231
| 165,339
|
C[C@H]1CCCC[C@@H]1NC(=O)NC(=O)CSc1nnc(-c2cccs2)n1N
|
C07979771_decoy
|
MK14
|
Decoy
| 0
| -8.01642
| -5.41
| -2.94
| -4.549692
| 163,576
|
Cc1ccc(NC(=O)c2c(F)cccc2F)cc1S(=O)(=O)Nc1ccc(SC(F)F)cc1
|
C36772532_decoy
|
WEE1
|
Decoy
| 0
| -9.60399
| -5.8
| -3.67
| -6.098209
| 116,038
|
CCOc1ccc([C@@H]2C(C#N)=C(N)Oc3cc(OC(=O)COc4cc(C)cc(C)c4)ccc32)cc1OC
|
C38659615_decoy
|
MK14
|
Decoy
| 0
| -9.00081
| -6.6
| -2
| -5.361433
| 184,444
|
CC[C@H](Oc1ccc2c(c1)[C@H](c1ccccc1)N(C(=O)CC(C)C)CC2)C(=O)NCC[NH+](C)C
|
C34686348_decoy
|
MK14
|
Decoy
| 0
| -6.62333
| -4.67
| -3.13
| -3.633635
| 188,958
|
COc1ccc(Cl)cc1NCC(=O)N[C@H](C)c1ccc(F)cc1F
|
C24214742_decoy
|
MK14
|
Decoy
| 0
| -6.68499
| -5.02
| -3.09
| -4.373214
| 178,935
|
N#CC1=C(N)N(c2ccccc2)C2=C(C(=O)CCC2)[C@@H]1c1ccc(Cl)cc1
|
C59102288_decoy
|
WEE1
|
Decoy
| 0
| -7.29123
| -4.9
| -2.24
| -4.249363
| 114,693
|
CC[NH+](CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C)cc1C)C[C@@H](O)COC(C)(C)C
|
C35778885_decoy
|
WEE1
|
Decoy
| 0
| -8.95168
| -6.31
| -3.14
| -6.828116
| 115,683
|
Cc1ccc(C2=Nc3ccccc3S[C@H]2C2[NH+]=c3ccccc3=[NH+]2)cc1
|
C63674217_decoy
|
CXCR4
|
Decoy
| 0
| -8.31976
| -9.72
| -1.63
| -8.724989
| 83,580
|
C[C@@H](NC(=O)CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)c1cccc(S(N)(=O)=O)c1
|
C08709147_decoy
|
MK14
|
Decoy
| 0
| -10.9745
| -6.07
| -5.15
| -6.140285
| 167,423
|
CC(=O)[C@@]1(O)[C@H](C)C[C@@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C
|
C04026099_decoy
|
WEE1
|
Decoy
| 0
| -8.8821
| -5.23
| -2.01
| -3.704646
| 114,704
|
O=C(/C=C/c1ccc(-c2ccccc2)o1)NC(=S)Nc1ccc(-c2cc3ccccc3oc2=O)cc1
|
C13946224_decoy
|
MK14
|
Decoy
| 0
| -9.53544
| 1.33
| -2.66
| -2.619708
| 186,030
|
CCCCCc1c(-c2ccc(Cl)cc2)c(C(N)=O)c(C)n1CCc1ccc(O)cc1
|
C43225745_decoy
|
MK14
|
Decoy
| 0
| -6.49193
| -4.12
| -1.87
| -3.215931
| 172,114
|
Cc1ccc(/C(NCCc2cnc[nH]2)=C2\C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc1
|
C25180445_decoy
|
MK14
|
Decoy
| 0
| -7.7944
| -5.2
| -1.49
| -3.663508
| 162,197
|
CCCCCCN(C(=O)[C@@H]1CCC(=O)N1)[C@@H](C(=O)NC(C)(C)C)c1cc2ccccc2c2ccccc12
|
C36519244_decoy
|
MK14
|
Decoy
| 0
| -7.1061
| -5.51
| -3.4
| -3.944207
| 175,949
|
CCC[C@H](c1nnnn1C1CCCCC1)[NH+](Cc1cc2ccc(C)c(C)c2[nH]c1=O)C1CCCC1
|
C13499639_decoy
|
MK14
|
Decoy
| 0
| -7.05131
| -5.97
| -2.43
| -3.786456
| 190,188
|
COc1ccc([C@@H](CN/C=C2/C=c3ccccc3=[NH+]C2=O)[NH+]2CCCC2)cc1
|
C27061341_decoy
|
MK14
|
Decoy
| 0
| -6.51403
| -5.58
| -1.39
| -3.293585
| 167,977
|
COc1cc2c(cc1OC)C[NH+]([C@H]1CC(=O)N(c3ccc(-c4nc5ccc(C)cc5s4)cc3)C1=O)CC2
|
C22609246_decoy
|
MK14
|
Decoy
| 0
| -10.3734
| -4.99
| -1.82
| -4.831778
| 192,783
|
CCOc1ccc(-c2c(C)sc3nc(C)nc(Nc4ccccc4O)c23)cc1
|
C62040227_decoy
|
MK14
|
Decoy
| 0
| -5.65146
| -5.27
| -4.13
| -3.273025
| 186,468
|
Cc1ccc(NC(=O)C(=O)N/N=C/c2ccc(OCC(=O)NC(C)C)cc2)cc1
|
C58880783_decoy
|
MK14
|
Decoy
| 0
| -7.02641
| -5.01
| -1.25
| -4.175738
| 192,055
|
O=C(NC[C@@H](c1ccco1)[NH+]1CCCCC1)C1CCN(C(=O)Nc2ccccc2)CC1
|
C08132888_decoy
|
WEE1
|
Decoy
| 0
| -8.38824
| -6.04
| -2.24
| -6.185401
| 111,155
|
C[C@@H](NC(=O)CN1CCC[C@H]([NH3+])C1)c1ccc(Br)cc1
|
C41029790_decoy
|
MK14
|
Decoy
| 0
| -7.11235
| -4.02
| -3.89
| -2.534011
| 160,261
|
Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)N/N=C/c3coc4ccc(Cl)cc4c3=O)cc2)cc1
|
C04231914_decoy
|
MK14
|
Decoy
| 0
| -8.93816
| -6.12
| -4.44
| -5.163235
| 188,024
|
COc1cccc(-n2c(=O)n(CC(=O)Nc3ccc4c(c3)C[C@]3(C4)C(=O)NC(=O)N3C)c3ccccc32)n1
|
C36178015_decoy
|
MK14
|
Decoy
| 0
| -7.2628
| -7.67
| -3.32
| -4.494142
| 164,047
|
CCCC[NH+](CC(N)=O)[C@@H](c1ccccc1Br)[C@H]([NH3+])CC
|
C43093505_decoy
|
CXCR4
|
Decoy
| 0
| -7.87008
| -6.89
| -1.73
| -8.47934
| 82,859
|
COc1ccc(Br)cc1[C@H]1CC(=O)NC2=C1C(=O)C[C@@H](c1ccc(OCC(C)C)cc1)C2
|
C21218499_decoy
|
MK14
|
Decoy
| 0
| -8.56128
| -4.8
| -2.19
| -3.692826
| 173,044
|
C=CCOC(=O)C1=C(C)Nc2nc(SCc3ccccc3Cl)nn2[C@@H]1c1cccc2ccccc12
|
C54623139_decoy
|
MK14
|
Decoy
| 0
| -7.04039
| -5.25
| -3.05
| -4.478518
| 184,912
|
O=C1NC(=S)/C(=C/c2ccc(-c3cccc(Cl)c3Cl)o2)S1
|
C13615146_decoy
|
MK14
|
Decoy
| 0
| -8.93033
| -4.59
| -0.89
| -3.422775
| 173,434
|
Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1C(=O)Nc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1
|
CHEMBL408070_active
|
MK14
|
Active
| 1
| -10.0732
| -6.26
| -2.03
| -5.347561
| 157,472
|
O=C(NC1CC[NH+](CC2CCCC2)CC1)N(Cc1cccc(O)c1)C1CC1
|
C63407724_decoy
|
MK14
|
Decoy
| 0
| -8.62237
| -5.22
| -1.88
| -5.387291
| 169,556
|
N#C/C(=C\C1=c2ccccc2=[NH+]C1)C(=O)N[C@@H]1N=C[C@H](Cc2ccc(Cl)cc2Cl)S1
|
C38925724_decoy
|
MK14
|
Decoy
| 0
| -9.22441
| -5.12
| -1.36
| -4.544151
| 170,846
|
Cc1ccccc1CCNC(=O)[C@H]1CN(C(=O)c2ccc(Cl)cc2)CC12CC[NH2+]CC2
|
C39691113_decoy
|
MK14
|
Decoy
| 0
| -7.24094
| -5.31
| -2.71
| -3.585902
| 158,411
|
C[C@H]1c2cc3c(-c4ccc(F)cc4)coc3cc2OC(=O)[C@H]1CCC(=O)NCCc1c[nH]c[nH+]1
|
C53627448_decoy1
|
MK14
|
Decoy
| 0
| -8.88062
| -0.77
| null | -3.031027
| 176,918
|
NC(=O)c1cc(NC(=O)c2csc(-c3ccc([N+](=O)[O-])cc3)n2)ccc1F
|
C50312889_decoy
|
MK14
|
Decoy
| 0
| -7.13562
| -5.78
| -4.47
| -3.755681
| 162,951
|
O=C([O-])C1CCC(NC(=O)[C@H]2CN(C(=O)c3ccc(C(F)(F)F)cc3)CC23CC[NH2+]CC3)CC1
|
C39657874_decoy
|
MK14
|
Decoy
| 0
| -8.95841
| -6.34
| -3.78
| -3.912973
| 179,206
|
CC[C@@]1(C)NC(=O)N(NC(=O)CSc2nnc([C@@H](C)[NH+](C)C)n2-c2ccc(Cl)cc2)C1=O
|
C45443364_decoy
|
MK14
|
Decoy
| 0
| -6.68166
| -5.52
| -4.04
| -3.495787
| 183,109
|
Cc1ccc(S(=O)(=O)Nc2ccc(N3CCN(c4cccc(C)c4)CC3)cc2C(=O)[O-])cc1
|
C33006957_decoy
|
WEE1
|
Decoy
| 0
| -9.23602
| -8.86
| -3.38
| -7.744405
| 116,776
|
CC(C)(C)c1cc(NC(=O)Nc2cccc(Cl)c2Cl)[nH]n1
|
CHEMBL62459_active
|
MK14
|
Active
| 1
| -8.02534
| -7.31
| -3.28
| -6.87492
| 157,663
|
C[C@@H](Cc1ccco1)NC(=O)C1CCN([C@@H]2[NH+]=c3ccc(Cl)cc3=[NH+]2)CC1
|
C63695508_decoy
|
CXCR4
|
Decoy
| 0
| -9.29555
| -8.36
| -0.91
| -6.81205
| 85,565
|
O=C(C[C@H]1C(=O)Nc2ccccc2N1C(=O)c1ccc([N+](=O)[O-])cc1)Nc1ccc(Br)cc1
|
C27016435_decoy
|
MK14
|
Decoy
| 0
| -5.18556
| -6.39
| -1.46
| -4.138555
| 176,086
|
COC(=O)c1c(NC(=O)C[NH3+])sc(C)c1-c1ccc(C)cc1
|
C31960043_decoy
|
CXCR4
|
Decoy
| 0
| -7.12087
| -7.25
| -1.28
| -7.347713
| 84,541
|
C[C@@H](Oc1cc(-c2cnc3ccccn23)sc1C(N)=O)c1ccc(C[NH2+]C2CCCC2)cc1Cl
|
C43072459_decoy
|
MK14
|
Decoy
| 0
| -9.9342
| -5.59
| -3.87
| -5.311476
| 183,390
|
Cc1sc2nc(SCC(=O)NC(=O)N[C@@H]3CCCC[C@H]3C)n(C(C)C)c(=O)c2c1C
|
C10876428_decoy
|
WEE1
|
Decoy
| 0
| -9.25575
| -7.76
| -3.34
| -6.943457
| 113,564
|
Cc1cccc(N2C(=O)/C(=C/c3ccccc3O)SC2=S)c1
|
C09188471_decoy
|
MK14
|
Decoy
| 0
| -9.05916
| -8.5
| -1.62
| -7.227577
| 158,727
|
COc1ccc([C@@H](CNC(=O)CN2CC=C(c3ccc(O)cc3)CC2)c2c[nH]c3ccccc23)cc1
|
C12809818_decoy
|
MK14
|
Decoy
| 0
| -8.03023
| -6.15
| -5.31
| -4.406932
| 160,768
|
CCCCCOc1cccc([C@@H]2C(C#N)=C(N)Oc3cc(OC(=O)COc4cccc(C)c4)ccc32)c1
|
C40529985_decoy
|
MK14
|
Decoy
| 0
| -8.03894
| -6.76
| -1.78
| -5.252836
| 187,115
|
CCn1nc(C(=O)N2CCOCC2)c2c1CC[C@@H]([NH2+]CCC1=c3ccccc3=[NH+]C1)C2
|
C64002129_decoy
|
MK14
|
Decoy
| 0
| -7.60549
| -5.42
| -3.41
| -3.898111
| 167,710
|
Cc1cc(Br)cc(C)c1OCC(=O)N/N=C/c1ccc(I)o1
|
C03151314_decoy
|
MK14
|
Decoy
| 0
| -8.59315
| -4.28
| -1.75
| -3.806206
| 180,281
|
C[C@@H]1O[C@@H](Oc2c[nH]c3ccc(Br)c(Cl)c23)[C@H](O)[C@H](O)[C@@H]1O
|
C15205486_decoy
|
MK14
|
Decoy
| 0
| -5.48006
| -6.14
| -2.6
| -2.939009
| 171,181
|
O=CCn1oc(=O)c(-c2ccc(F)cc2)c1-c1ccnc(Oc2ccccc2)n1
|
CHEMBL196369_active
|
MK14
|
Active
| 1
| -5.09819
| -5.14
| -0.53
| -3.126184
| 157,674
|
CC1CC[NH+]([C@H](C)CNC(=O)NC[C@H]2COc3ccccc3O2)CC1
|
C67507421_decoy
|
MK14
|
Decoy
| 0
| -7.16144
| -7.07
| -2.04
| -5.974946
| 168,417
|
Cc1ccc(C)c(NC(=O)N2Cc3c(sc4c3CCCC4)-n3cccc3[C@H]2c2ccccc2)c1
|
C21539310_decoy
|
MK14
|
Decoy
| 0
| -4.9911
| -5.23
| -3.9
| -2.667008
| 193,448
|
COc1ccc(C2(C[NH2+]C[C@H]3COc4ccccc4O3)CCCC2)cc1OC
|
C04811826_decoy
|
CXCR4
|
Decoy
| 0
| -9.00102
| -7.8
| -2.42
| -8.12337
| 85,939
|
Cc1ccc(/C=C2/Sc3ccccc3N(CC(=O)NCCC[NH+]3C[C@H](C)C[C@@H](C)C3)C2=O)cc1
|
C20181291_decoy
|
MK14
|
Decoy
| 0
| -7.30751
| -5.25
| -3.13
| -3.706643
| 164,934
|
CC[C@H](C)C(=O)N1C[C@@H](C(=O)NCCc2c[nH]c3ccc(OC)cc23)C2(CC[NH2+]CC2)C1
|
C39599059_decoy
|
MK14
|
Decoy
| 0
| -7.26135
| -6.67
| -3.57
| -4.226719
| 190,343
|
CCc1ccccc1NC(=O)C(=O)Nc1ccc2c(c1)N(C(=O)C1CC1)CCC2
|
C05252892_decoy
|
MK14
|
Decoy
| 0
| -7.48912
| -5.56
| -1.81
| -4.587287
| 187,979
|
COc1cc([N+](=O)[O-])cc(/C=N/NC(=O)c2nn(Cc3ccc(Cl)cc3)cc2Br)c1[O-]
|
C08780720_decoy
|
MK14
|
Decoy
| 0
| -8.31791
| -7.51
| -4.01
| -8.075214
| 186,174
|
C[NH+](Cn1nc(-c2sc3ccccc3c2Cl)n(-c2ccccc2)c1=S)C1CCCCC1
|
C03231285_decoy
|
MK14
|
Decoy
| 0
| -9.09
| -5.22
| -2.26
| -4.711072
| 187,882
|
Cc1c([C@H](O)c2ccco2)cc2c(c1C)NC(=O)C2(C)C
|
C58100956_decoy
|
MK14
|
Decoy
| 0
| -4.99087
| -5.91
| -0.67
| -3.011098
| 176,514
|
C[C@@H]1C[C@H]1c1ccc(CN(C)C(=O)c2ccccc2NS(=O)(=O)c2ccc3c(c2)=[NH+]C(=O)[NH+]=3)o1
|
C64202201_decoy
|
MK14
|
Decoy
| 0
| -4.70068
| -5.38
| -3.51
| -2.985319
| 163,218
|
Cc1ccc(S(=O)(=O)Nc2ccc(O)c(C3=C([NH+]4CCOCC4)C(=Cc4ccccc4)CC3)c2)cc1
|
C01188012_decoy
|
MK14
|
Decoy
| 0
| -7.0496
| -5.51
| -2.18
| -3.482711
| 157,937
|
CCC[NH+]1CCc2c(sc(NC(=O)Cc3ccc(C)cc3C)c2C(N)=O)C1
|
C05267933_decoy
|
CXCR4
|
Decoy
| 0
| -9.32074
| -8.56
| -2.38
| -4.311293
| 84,239
|
N#CCc1ccc(Oc2nc3ccc(N)cc3s2)cc1
|
C63104838_decoy
|
MK14
|
Decoy
| 0
| -7.92965
| -5.25
| -1.7
| -4.046682
| 176,520
|
CCC[C@H](C)NC(=O)[C@H](C)Nc1ccc(N2CCSCC2)cc1C
|
C51186233_decoy
|
MK14
|
Decoy
| 0
| -8.49325
| -4.02
| -1.24
| -2.992861
| 188,251
|
O=C(/C=C/c1ccc(O)c(O)c1)OCCc1ccc2ccccc2c1
|
C01644294_decoy
|
MK14
|
Decoy
| 0
| -8.0846
| -5.72
| -1.31
| -4.161826
| 188,225
|
Fc1ccc2c(CCNC(=S)Nc3cc(Cl)ccc3Oc3ccccc3)c[nH]c2c1
|
C59273168_decoy
|
MK14
|
Decoy
| 0
| -5.79206
| -4.32
| -1.86
| -2.956427
| 191,370
|
Oc1ccccc1N1[C@@H](O)CCC[C@@]12CCC[C@H](O)C2
|
C39521343_decoy
|
WEE1
|
Decoy
| 0
| -7.52942
| -6.99
| -5.62
| -3.085033
| 112,622
|
COc1ccc([C@H]2CN3C(=O)CN(Cc4c(F)cccc4Cl)C(=O)[C@]3(C)[C@H]3[NH+]=c4ccccc4=C23)cc1
|
C63374338_decoy
|
MK14
|
Decoy
| 0
| -7.6702
| -6.23
| -1.83
| -4.352997
| 172,817
|
CC1(C)C=C2NN(c3ccccc3)[P@](=S)(OC3CCCCC3)C2=C([NH+]2CCCCC2)C1
|
C03174800_decoy
|
MK14
|
Decoy
| 0
| -6.69737
| -4.64
| -3.32
| -3.032895
| 173,223
|
CN1CCC(O)(c2cn(-c3ccnc(NC4CCCC4)n3)c(-c3cccc(C(F)(F)F)c3)n2)CC1
|
CHEMBL118258_active
|
MK14
|
Active
| 1
| -7.63956
| -6.36
| -0.46
| -4.167817
| 157,597
|
CC(C)(C)c1ccc(C2(C(=O)Oc3cccc(CC(N)=O)c3)CC2)cc1
|
C61104540_decoy
|
MK14
|
Decoy
| 0
| -8.1217
| -7.58
| -1.53
| -7.541977
| 178,103
|
CCOC(=O)c1c(NC(=O)C(=O)N/N=C/c2cccc(Cl)c2)sc2c1CC[C@@H](C)C2
|
C04259838_decoy
|
WEE1
|
Decoy
| 0
| -10.0466
| -8.11
| -1.58
| -9.010916
| 111,704
|
CC[C@H](S[C@@H]1[NH+]=c2cccnc2=[NH+]1)C(=O)Nc1ccc(C(C)=O)cc1
|
C63558243_decoy
|
CXCR4
|
Decoy
| 0
| -8.44656
| -7.07
| -0.72
| -7.728335
| 85,170
|
CC(C)c1ccc(OCC(=O)Oc2ccc3c(c2)OC(N)=C(C#N)[C@H]3c2c(F)cccc2Cl)cc1
|
C38680618_decoy
|
MK14
|
Decoy
| 0
| -6.38245
| -7.21
| -1.5
| -3.899465
| 186,051
|
CC(C)Oc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2cccc(Br)c2)cc1
|
C21233280_decoy
|
MK14
|
Decoy
| 0
| -8.0272
| -4.36
| -2.39
| -3.451081
| 175,598
|
CCC[NH+]1Cc2cccc(NC(=O)C(=O)NC[C@H](O)c3cccc(F)c3)c2C1
|
C67556886_decoy
|
MK14
|
Decoy
| 0
| -8.54125
| -7.05
| -2.24
| -5.006758
| 169,971
|
Cc1ccc(-c2nc(CC(=O)Nc3nc(C[NH+]4CCC(C)CC4)cs3)cs2)cc1
|
C22291843_decoy
|
MK14
|
Decoy
| 0
| -9.82478
| -5.3
| -2.11
| -4.730537
| 188,860
|
Cc1cc(C)c(C(=O)C(=O)N2CCCc3ccccc32)c(C)c1
|
C49918594_decoy
|
MK14
|
Decoy
| 0
| -4.94546
| -4.72
| -1.18
| -2.442714
| 174,905
|
C[C@@H]1[C@@H](NC(=O)C2CC[NH+](Cc3c(-c4ccccc4)nc4ccccn34)CC2)C[C@H]2C[C@@H]1C2(C)C
|
C39198245_decoy
|
WEE1
|
Decoy
| 0
| -7.2293
| -9.53
| -3.52
| -7.84746
| 112,033
|
C=CCOC(=O)C1=C(C)NC2=C(C(=O)N[C@H](SCC=C)N2)[C@H]1c1ccc(C(C)C)cc1
|
C24014082_decoy
|
MK14
|
Decoy
| 0
| -6.50011
| -3.86
| -5.77
| -3.104068
| 178,544
|
O=C(NC[C@@H](c1ccccc1)c1c[nH]c2ccccc12)c1ccc(-c2ccccc2)[nH]c1=O
|
C59250377_decoy
|
MK14
|
Decoy
| 0
| -8.14312
| -6.25
| -0.64
| -4.483282
| 165,570
|
CSCC[C@@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)NC[C@H](c1ccccc1)[NH+]1CCCC1
|
C23741643_decoy
|
CXCR4
|
Decoy
| 0
| -10.929
| -8.64
| -3.64
| -5.215442
| 84,299
|
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