Search is not available for this dataset
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
⌀ |
|---|---|---|---|---|---|---|---|---|---|
CCOc1cccc2cc([C@@H](C)[NH2+]Cc3ccc(OC)c(O)c3)oc12
|
C66236778_decoy
|
MK14
|
Decoy
| 0
| -8.62098
| -7.12
| -2.09
| -10.200864
| 188,360
|
Cc1ccc2c(C)c(C(=O)Oc3ccc4c(c3)OC(N)=C(C#N)[C@H]4c3ccc(C(C)C)cc3)oc2c1
|
C38687066_decoy
|
MK14
|
Decoy
| 0
| -6.74749
| -6.23
| -2.14
| -3.964504
| 187,703
|
COC(=O)COc1ccc(Br)cc1/C=C(/C#N)[C@H]1[NH+]=c2ccc(OC)cc2=[NH+]1
|
C39369807_decoy
|
MK14
|
Decoy
| 0
| -6.74431
| -4.75
| -4.02
| -3.302543
| 158,135
|
O=[N+]([O-])c1ccc(O)c([C@H]2Nc3ccc(S(=O)(=O)N4CCc5ccccc54)cc3[C@@H]3C=CC[C@@H]23)c1
|
C20709209_decoy
|
WEE1
|
Decoy
| 0
| -8.07202
| -8.01
| -2.64
| -5.914563
| 115,029
|
CC[NH+]1CCC(N(C)[C@H]2C[C@H](C)CC[C@@H]2C#N)CC1
|
C42679761_decoy
|
MK14
|
Decoy
| 0
| -5.97236
| -3.65
| -0.39
| -2.65356
| 158,534
|
CCN(C(=O)[C@H](C)OC(=O)c1c(NC(C)=O)sc2c1CCCC2)[C@H]1CCS(=O)(=O)C1
|
C21602468_decoy
|
MK14
|
Decoy
| 0
| -6.62451
| -6.2
| -1.86
| -3.740904
| 193,044
|
COc1cc2c(cc1CN(C)C[C@H]1CC[NH+](C)C1)CCCC2
|
C13995769_decoy
|
MK14
|
Decoy
| 0
| -7.76431
| -5.12
| -3.51
| -3.265006
| 158,649
|
CCC(=C/c1sc2ccc(C)cc2[n+]1CC)/C=C1\Sc2ccc(/C=C/c3ccccc3)cc2N1CC
|
C39795747_decoy
|
MK14
|
Decoy
| 0
| -9.40711
| -5.42
| -3.17
| -5.928779
| 187,961
|
CCCC1=NN=C2OC(N)=C(C#N)[C@]3(C(=O)N(Cc4ccc(Cl)cc4)c4ccccc43)[C@H]12
|
C09210270_decoy
|
WEE1
|
Decoy
| 0
| -6.37447
| -5.08
| -3.12
| -2.908159
| 113,601
|
COC(=O)[C@@H]1C(=O)NC(SCc2ccc3ccccc3c2)=C(C#N)[C@@H]1c1ccc(OC)cc1
|
C00639172_decoy
|
MK14
|
Decoy
| 0
| -6.37068
| -7.22
| -2.42
| -4.949735
| 166,226
|
CCc1ccccc1NC(=O)c1cc2ccc(N(CC)CC)cc2o/c1=[NH+]\c1ccc(S(N)(=O)=O)cc1
|
C59170649_decoy
|
MK14
|
Decoy
| 0
| -7.86775
| -5.73
| -3.16
| -4.002038
| 188,312
|
C[C@@H](NC(=O)NCc1cccnc1N1CC[NH+](C)CC1)c1ccc(F)cc1
|
C66888435_decoy
|
WEE1
|
Decoy
| 0
| -7.59869
| -8.93
| -4.49
| -7.391862
| 112,245
|
CCCNc1ncc(C(=O)Nc2cc(C(=O)NCC)ccc2C)s1
|
CHEMBL255482_active
|
MK14
|
Active
| 1
| -8.5617
| -6.1
| -1.65
| -5.274576
| 157,326
|
C[C@H](C(=O)Nc1ccc(Cl)c(N)c1)[NH+](C)Cc1cccs1
|
C35716617_decoy
|
CXCR4
|
Decoy
| 0
| -8.28677
| -7.55
| -1.42
| -7.844809
| 84,495
|
CC(=O)O[C@H]1CC[C@@]2(C)C(=CC(=O)[C@@H]3[C@@H]4CC[C@H](OC(C)=O)[C@@]4(C)CC[C@@H]32)C1(C)C
|
C43759669_decoy
|
MK14
|
Decoy
| 0
| -7.57442
| -5.17
| -1.45
| -4.29533
| 185,107
|
C[C@@H](Sc1nc(-c2ccccc2)n[nH]1)C(=O)Nc1ccc(F)c(F)c1
|
C07633469_decoy
|
MK14
|
Decoy
| 0
| -7.75509
| -5.69
| -1.99
| -4.284827
| 178,843
|
Cc1ccc(S(=O)(=O)NCc2nnc(S(=O)(=O)Cc3ccccc3Cl)o2)s1
|
C08972540_decoy
|
MK14
|
Decoy
| 0
| -9.38126
| -4.96
| -2.33
| -4.932579
| 193,026
|
C1CCc2nnc([C@@H]3CCCN3c3nc(CN4CCOCC4)nc4sc5c(c34)CCC5)n2CC1
|
C36735540_decoy
|
MK14
|
Decoy
| 0
| -6.96407
| -5.01
| -1.65
| -3.230862
| 189,351
|
CN1CCc2cc([C@H](CNC(=O)c3ccc([N+](=O)[O-])cc3Cl)[NH+]3CCCCC3)ccc21
|
C11613048_decoy
|
MK14
|
Decoy
| 0
| -9.30287
| -5.99
| -1.99
| -5.578174
| 165,277
|
O=C(Nc1ccc2oc(C3CC3)nc2c1)N1CCC[C@H]1c1ccsc1
|
C46008469_decoy
|
MK14
|
Decoy
| 0
| -9.62411
| -6.25
| -1.37
| -5.24949
| 188,710
|
COc1ccc([C@@H](CNC(=O)[C@H](NC(=O)c2c(F)cccc2F)C(C)C)[NH+]2CCCCC2)cc1
|
C27667695_decoy
|
MK14
|
Decoy
| 0
| -7.00177
| -4.7
| -1.21
| -4.503964
| 190,083
|
O=C(N/N=C/c1ccc(Cl)cc1Cl)c1ccc2c(c1)OCCO2
|
C03659733_decoy
|
MK14
|
Decoy
| 0
| -8.65121
| -7.53
| -0.93
| -10.839143
| 167,724
|
O=C(N/N=C/c1ccccc1O)c1cc(-c2cc(Cl)cc(Cl)c2)n[nH]1
|
C17015914_decoy
|
MK14
|
Decoy
| 0
| -8.13669
| -5.81
| -0.3
| -4.548916
| 186,339
|
CC[NH+](Cc1ccccc1)Cc1c(O)ccc2c(=O)c(Oc3ccccc3C(C)C)c(C(F)(F)F)oc12
|
C01939550_decoy
|
MK14
|
Decoy
| 0
| -8.2313
| -4.56
| -3.1
| -3.843884
| 170,727
|
Cn1c2cc(CCCCN3CCCC3)c(O)cc2c2c3c(c(-c4ccccc4Cl)cc21)C(=O)NC3=O
|
CHEMBL271084_active
|
WEE1
|
Active
| 1
| -11.7937
| -12.11
| -0
| -19.031975
| 110,838
|
CC(C)(C)[C@H]1CCc2[nH+]c3sc(C(=O)[O-])c(N)c3cc2C1
|
C35681271_decoy
|
MK14
|
Decoy
| 0
| -5.94764
| -4.23
| -0.86
| -2.575623
| 165,154
|
CC(=O)O/N=C(/C)[C@@]12O[C@@H]1C[C@@H]1[C@H]3CC=C4C[C@@H](OC(=O)c5ccccc5)CC[C@@]4(C)[C@@H]3CC[C@]12C
|
C43736000_decoy
|
MK14
|
Decoy
| 0
| -6.4267
| -6.13
| -3.29
| -3.891407
| 170,365
|
CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NCc3ccco3)c2)[nH]1
|
CHEMBL481882_active
|
MK14
|
Active
| 1
| -7.05569
| -6.44
| 0.25
| -4.136271
| 157,711
|
CCCc1cc(-c2[nH+]c(C)[nH]c2-c2ccc3c(c2)OCCO3)c(O)cc1O
|
C39550409_decoy
|
CXCR4
|
Decoy
| 0
| -9.19076
| -9.44
| -3.45
| -10.415095
| 84,268
|
O=C1C[C@@H](C(F)(F)F)N(C(=O)COc2ccc(C(=O)c3ccc(F)cc3)cc2)c2ccccc2N1
|
C22242634_decoy
|
MK14
|
Decoy
| 0
| -7.22047
| -7.75
| -3.73
| -3.861477
| 184,549
|
CC(C)CN(CC(C)C)S(=O)(=O)c1cc(Cl)cc(N)c1Br
|
C61881907_decoy
|
MK14
|
Decoy
| 0
| -6.44202
| -3.88
| -2.88
| -3.067637
| 178,912
|
COc1ccc(C[NH2+]C23CC4CC(CC(C4)C2)C3)c(OC[C@@H](O)CN2CC[NH+](C)CC2)c1
|
C23374181_decoy
|
CXCR4
|
Decoy
| 0
| -9.6022
| -7.79
| -1.71
| -9.918991
| 82,800
|
COc1cc2c(cc1S(=O)(=O)C(C)C)CCN1N[P@@](=O)(S(=O)(=O)c3ccccc3)OC[C@@H]21
|
C39465839_decoy
|
MK14
|
Decoy
| 0
| -6.50584
| -4.3
| -3.7
| -3.465721
| 193,197
|
C[NH+]1CC[C@@H](NS(=O)(=O)c2sccc2Br)C1
|
C42375410_decoy
|
MK14
|
Decoy
| 0
| -6.58541
| -4.05
| -2.25
| -3.72823
| 171,448
|
Cc1cc(NC(=O)N[C@H]2CC[NH+](C3CCCC3)C2)ccc1C(=O)NC(C)C
|
C66682370_decoy
|
CXCR4
|
Decoy
| 0
| -9.69519
| -7.31
| -2.94
| -4.06287
| 84,882
|
Cc1ccc([C@]2(O)NC(=O)N[C@@H](c3ccc(-c4cccc([N+](=O)[O-])c4)o3)[C@H]2C(=O)C(F)(F)F)cc1
|
C08767668_decoy
|
MK14
|
Decoy
| 0
| -7.11017
| -6.03
| -2.09
| -3.85584
| 162,222
|
Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)N[C@@H](C)c3ccc4c(c3)OCO4)cc2)cc1C
|
C14484610_decoy
|
WEE1
|
Decoy
| 0
| -9.37382
| -9.93
| -3.87
| -7.500517
| 110,972
|
Cc1cccc(/[NH+]=c2/oc3c(C)ncc(CO)c3cc2C(=O)Nc2ccc(Br)cc2)c1
|
C02955706_decoy
|
MK14
|
Decoy
| 0
| -6.32874
| -5.3
| -3.1
| -3.471871
| 189,565
|
C[C@]1(C(=O)N2CCCc3ccccc32)Cc2ccc(Br)cc2C(=O)O1
|
C05033468_decoy
|
MK14
|
Decoy
| 0
| -5.51411
| -5.95
| -1.9
| -2.995264
| 173,177
|
CCCCOc1cccc([C@H]2C(C#N)=C(N)Oc3cc(OC(=O)c4ccc(C(C)(C)C)cc4)ccc32)c1
|
C38685042_decoy
|
MK14
|
Decoy
| 0
| -7.50209
| -7.04
| -3.16
| -5.486164
| 180,651
|
CC[C@@H]([NH3+])[C@H](c1ccsc1)N1CCC(C[NH+](C)C)CC1
|
C43123697_decoy
|
CXCR4
|
Decoy
| 0
| -8.10595
| -6.33
| -1.98
| -7.419838
| 83,100
|
CNC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3C[C@H](C)C[C@@H](C)C3)cc2)sc2c1CC[C@H](C)C2
|
C12064259_decoy
|
MK14
|
Decoy
| 0
| -8.48356
| -5.92
| -1.95
| -4.137564
| 170,580
|
N#CC1=C(N)Oc2cc(OC(=O)COc3c(F)c(F)c(F)c(F)c3F)ccc2[C@H]1c1ccccc1F
|
C38652310_decoy
|
MK14
|
Decoy
| 0
| -8.2485
| -5.87
| -4.4
| -5.413862
| 163,058
|
N#C/C(=C\c1cc([N+](=O)[O-])ccc1OCC(=O)Nc1nccs1)c1nc([O-])c2cc(Cl)ccc2n1
|
C35519520_decoy
|
MK14
|
Decoy
| 0
| -6.43756
| -5.64
| -3.79
| -3.514548
| 186,193
|
CC(C)Cc1ccc(S(=O)(=O)Nc2ccc(N3CCC[C@@H](C[NH+]4CCCC4)C3)c(C(=O)[O-])c2)cc1
|
C33253743_decoy
|
MK14
|
Decoy
| 0
| -6.64798
| -5.36
| -4.08
| -3.723344
| 181,243
|
CCc1nc(NC(=O)C[NH+]2CCC[C@@H](Cc3nc4ccc(F)cc4[nH]3)C2)sc1C
|
C19715495_decoy
|
MK14
|
Decoy
| 0
| -7.29243
| -5.84
| -2.5
| -4.082267
| 174,508
|
CN(C(=O)c1cccc(O)c1O)[C@@H](C(=O)NC(C)(C)CC(C)(C)C)c1ccc(Cl)cc1
|
C36531474_decoy
|
MK14
|
Decoy
| 0
| -6.17488
| -4.78
| -1.92
| -4.065797
| 193,306
|
CC[NH+](Cc1ccccc1)Cc1cc(I)cc(I)c1O
|
C16662871_decoy
|
MK14
|
Decoy
| 0
| -8.34847
| -3.52
| -1.48
| -3.422099
| 172,608
|
CCCCCCN/C(=N/C1CCCCC1)SCC1=CSC2=NCCN12
|
CHEMBL461358_active
|
CXCR4
|
Active
| 1
| -8.36124
| -6.21
| -1.18
| -8.057091
| 82,613
|
CCc1c(C(=O)OC)sc2nc(C[NH+](Cc3ccccc3)C[C@H](O)COC(C)C)[nH]c(=O)c12
|
C36206723_decoy
|
MK14
|
Decoy
| 0
| -10.0591
| -5.77
| -2.5
| -6.117192
| 182,852
|
Cc1ccc(NS(=O)(=O)c2ccc3c(c2)[C@@H]2C=CC[C@H]2[C@H](c2ccc(Cl)c([N+](=O)[O-])c2)N3)cc1C
|
C14470534_decoy
|
MK14
|
Decoy
| 0
| -8.73859
| -5.99
| -3.45
| -3.985658
| 186,031
|
C[C@H](/[NH+]=C/c1ccc(N(C)C)cc1)[C@H](C)/[NH+]=C/c1ccc(N(C)C)cc1
|
C02252306_decoy
|
CXCR4
|
Decoy
| 0
| -8.16013
| -7.54
| -1.54
| -4.390111
| 84,141
|
CC[C@@H]1C(=O)NCC[NH+]1Cc1ccc2c(c1)C[NH+](Cc1ccc(F)c(OC)c1)CCO2
|
C11995440_decoy
|
MK14
|
Decoy
| 0
| -8.8043
| -4.68
| -4.63
| -3.86955
| 167,678
|
Cc1c(NC(=O)CSC2=[NH+]C3(CCCCC3)NN2c2ccccc2)c(=O)n(-c2ccccc2)n1C
|
C59564713_decoy
|
WEE1
|
Decoy
| 0
| -8.32941
| -7.88
| -1.53
| -7.108809
| 113,799
|
CC(C)C[NH2+]CC(=O)Nc1ccc(-c2ccc(NC(=O)C[NH2+]CC(C)C)cc2)cc1
|
C04792051_decoy
|
CXCR4
|
Decoy
| 0
| -8.51611
| -6.36
| -2.27
| -7.494237
| 82,832
|
CCCOc1c(Cl)cc(C(=O)Oc2ccc3c(c2)OC(N)=C(C#N)[C@@H]3c2cccc(F)c2)cc1Cl
|
C38700492_decoy
|
MK14
|
Decoy
| 0
| -7.6716
| -5.72
| -4.64
| -4.147472
| 180,654
|
CN(c1cccc2ccccc12)S(=O)(=O)c1ccc(S(N)(=O)=O)cc1
|
C57007998_decoy
|
MK14
|
Decoy
| 0
| -6.58149
| -4.96
| -2.09
| -3.966266
| 173,754
|
C[NH+](C)CCCN(C(=O)[C@H]1CCCN1S(=O)(=O)c1ccc(F)cc1)c1nc2ccc(Cl)cc2s1
|
C36660347_decoy
|
WEE1
|
Decoy
| 0
| -9.65644
| -5.7
| -3.79
| -6.481706
| 116,538
|
O=C(N/N=C/c1ccc(OC(=O)c2ccccc2I)cc1)C(=O)Nc1ccccc1
|
C04330466_decoy
|
MK14
|
Decoy
| 0
| -6.90554
| -5.74
| -1.22
| -3.723363
| 163,024
|
C[C@@H](NC(=O)CSc1nc2cc(C(=O)[O-])ccc2c(=O)n1-c1ccccc1F)c1cccs1
|
C13266642_decoy
|
WEE1
|
Decoy
| 0
| -9.62836
| -9.07
| -1.68
| -15.206133
| 116,765
|
C[C@@H]1[C@H](C)CCC[C@H]1NC(=O)COC(=O)c1sc2ccccc2c1Cl
|
C06586398_decoy
|
MK14
|
Decoy
| 0
| -6.25531
| -5.26
| -1.47
| -3.652889
| 185,461
|
CC1=C(C(=O)OC(C)C)[C@@H](c2ccc(Cl)cc2)n2c(s/c(=C\C3=c4ccccc4=[NH+]C3)c2=O)=N1
|
C39345392_decoy
|
MK14
|
Decoy
| 0
| -6.85847
| -5.79
| -2.78
| -3.854624
| 172,460
|
O=C(N[C@@H](O)C(Cl)(Cl)Cl)N[C@H](O)C(Cl)(Cl)Cl
|
C18271950_decoy
|
MK14
|
Decoy
| 0
| -7.17017
| -3.67
| -3.27
| -2.632438
| 158,052
|
CCc1c(C)sc(NC(=O)c2cc3n(n2)[C@H](C(F)(F)F)C[C@H](c2ccc(OC)cc2)N3)c1C(=O)OC
|
C18210519_decoy
|
WEE1
|
Decoy
| 0
| -8.57502
| -8.16
| -4.6
| -8.472586
| 111,945
|
Cc1cc(C2=NN=C(N[C@@H]3CCCC[C@@H]3C)SC2)c(C)n1CCc1ccccc1
|
C06280707_decoy
|
MK14
|
Decoy
| 0
| -8.92362
| -5.31
| -3.39
| -5.218557
| 185,175
|
C[NH+]1CCN(CCC[NH2+]Cc2cc(Br)c(Br)o2)CC1
|
C50358788_decoy
|
MK14
|
Decoy
| 0
| -7.894
| -3.87
| -2.03
| -3.49096
| 160,443
|
C[C@@H]1CC(=O)Nc2ccccc2N1C(=O)CSc1nnc(-c2ccco2)n1Cc1ccccc1
|
C13113358_decoy
|
MK14
|
Decoy
| 0
| -3.4415
| -7.28
| -1.41
| -3.26897
| 168,231
|
CCCc1[nH]nc2c1[C@H](c1cccc(Cl)c1Cl)C(C#N)=C(N)O2
|
C08973100_decoy
|
MK14
|
Decoy
| 0
| -4.96492
| -4.51
| -1.08
| -2.46954
| 184,332
|
Cc1ccc(Cl)cc1NC(=O)N1Cc2c(sc3c2CC[NH+](C)C3)-n2cccc2[C@H]1C
|
C35426949_decoy
|
MK14
|
Decoy
| 0
| -5.54416
| -5.21
| -3.21
| -2.813646
| 170,921
|
Cc1c(C(=O)N(Cc2ccccc2)Cc2ccccc2)oc2c1/C(=N/NC(N)=O)CC(C)(C)C2
|
C39856313_decoy
|
MK14
|
Decoy
| 0
| -7.29906
| -5.57
| -2.09
| -3.775803
| 166,611
|
NC(=[NH2+])NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccc(Br)cc2)cc1
|
C09199409_decoy
|
CXCR4
|
Decoy
| 0
| -10.4391
| -7.66
| -2.56
| -8.565467
| 84,807
|
CCOc1ccc([C@@H]2C(C#N)=C(N)Oc3cc(OC(=O)[C@@H](C)Oc4ccccc4F)ccc32)cc1
|
C38685842_decoy
|
MK14
|
Decoy
| 0
| -6.4066
| -6.47
| -2.1
| -4.437579
| 169,056
|
CC[C@@H](c1nnnn1C[C@@H]1CCCO1)[NH+](Cc1cc2cc(C)c(C)cc2[nH]c1=O)C1CCCC1
|
C13064630_decoy
|
MK14
|
Decoy
| 0
| -6.98738
| -5.15
| -1.75
| -3.602613
| 182,691
|
CN1CCN(CCCn2c3ccc(O)cc3c3c4c(c(-c5ccccc5Cl)cc32)C(=O)NC4=O)CC1
|
CHEMBL508412_active
|
WEE1
|
Active
| 1
| -12.3053
| -12.72
| 0.09
| -15.620925
| 110,870
|
N#CC1(NC(=O)CNc2ccccc2[NH+]2CCC(O)CC2)CCCC1
|
C55888040_decoy
|
MK14
|
Decoy
| 0
| -6.83927
| -6.84
| -1.56
| -6.183801
| 160,262
|
Nc1nc(SCCOc2ccc(S(N)(=O)=O)cc2)nc2sccc12
|
C32841120_decoy
|
MK14
|
Decoy
| 0
| -8.28924
| -4.95
| -3.95
| -3.641597
| 180,140
|
CCOc1ccc(N2C(=O)c3cc4occc4n3C[C@]2(C)C(=O)NC2CCCCCC2)cc1
|
C21526487_decoy
|
MK14
|
Decoy
| 0
| -5.90951
| -5.69
| -1.24
| -3.232307
| 177,446
|
COc1ccc(N2C[C@H]([C@H]3[NH+]=c4ccc(C)cc4=[NH+]3)CC2=O)cc1
|
C63221925_decoy
|
CXCR4
|
Decoy
| 0
| -7.89481
| -7.64
| -1.73
| -3.194859
| 84,170
|
CCCOc1c(Br)cc(/C=C(\C#N)C2[NH+]=c3ccccc3=[NH+]2)cc1OCC
|
C39934648_decoy
|
CXCR4
|
Decoy
| 0
| -9.89387
| -6.85
| -1.73
| -7.997102
| 83,804
|
C[C@]1(c2cc3ccccc3o2)NC(=O)N(Cc2ccc(Cl)cc2)C1=O
|
C30344807_decoy
|
MK14
|
Decoy
| 0
| -4.97375
| -5.45
| -0.89
| -3.491175
| 167,911
|
C[C@H](O)[C@]1(O)CC[C@H]2[C@H]3CC[C@@]4(C)C[C@H](O)CC[C@]4(C)[C@@H]3[C@@H](O)C[C@@]21C
|
C43722182_decoy
|
MK14
|
Decoy
| 0
| -8.23118
| -5.39
| -1.99
| -2.355662
| 171,195
|
[NH3+][C@@H](Cc1c[nH]c2ccccc12)[C@H]1NN[C@H](SCc2ccc(Cl)c(Cl)c2)O1
|
C38965849_decoy
|
MK14
|
Decoy
| 0
| -8.43877
| -5.24
| -1.21
| -3.712421
| 160,697
|
C[C@H](S[C@@H]1NN=C(C2=c3ccccc3=[NH+]C2)O1)C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1
|
C39938924_decoy
|
MK14
|
Decoy
| 0
| -6.52915
| -6.11
| -2.91
| -4.706351
| 168,667
|
CC(C)Oc1ccc(/C=C(\C#N)C2[NH+]=c3ccccc3=[NH+]2)c(OC(C)C)c1
|
C39370759_decoy
|
CXCR4
|
Decoy
| 0
| -8.23628
| -8.27
| -2.77
| -7.638321
| 84,145
|
COc1cc([C@@H](C)[NH2+]Cc2sc3ccccc3c2Cl)ccc1OCCO
|
C67449474_decoy
|
MK14
|
Decoy
| 0
| -7.59503
| -4.44
| -2.16
| -3.792826
| 168,521
|
Cc1nc2ccc3nc(NC(=O)/C=C/c4cccs4)sc3c2s1
|
C04167566_decoy
|
MK14
|
Decoy
| 0
| -9.26773
| -4.49
| -0.89
| -3.836677
| 171,676
|
COc1ccc(CC[C@H](C)NC(=O)[C@H]2CN(C(=O)c3sccc3C)CC23CC[NH2+]CC3)cc1
|
C39675490_decoy
|
MK14
|
Decoy
| 0
| -8.92838
| -5.37
| -3.41
| -4.67365
| 176,897
|
C=CCN(Cc1ccc(Cl)s1)C(=O)c1csc(Br)c1
|
C37499213_decoy
|
MK14
|
Decoy
| 0
| -9.09932
| -6.36
| -1.57
| -7.956555
| 174,701
|
CC1=C(C(=O)OC2CCCCC2)[C@@H](c2ccccc2OC(C)C)NC(=O)N1
|
C00666399_decoy
|
MK14
|
Decoy
| 0
| -4.95737
| -5.77
| -1.54
| -2.663992
| 165,722
|
Cc1ccc(N)c(NC(=O)C2CCOCC2)c1C
|
C61671015_decoy
|
WEE1
|
Decoy
| 0
| -6.85785
| -8.67
| -2.36
| -10.966544
| 112,651
|
COc1ccc([C@@H]2NC[C@@H](c3ccccc3Cl)C3=c4ccccc4=[NH+][C@H]32)cc1OC
|
C63778169_decoy
|
MK14
|
Decoy
| 0
| -6.2536
| -4.68
| -1.69
| -2.938065
| 187,669
|
CCC1CC[NH+]([C@@H](C[NH3+])c2cc(Br)c3c(c2)OCO3)CC1
|
C48907438_decoy
|
MK14
|
Decoy
| 0
| -8.38225
| -4.04
| -2.22
| -3.377302
| 162,044
|
COC[C@@H]1CCC[NH+]1CCC1=c2cc(F)ccc2=[NH+][C@@H]1C
|
C64110979_decoy
|
CXCR4
|
Decoy
| 0
| -7.65775
| -7.04
| -2.1
| -7.956593
| 83,882
|
O=C(NC1CCCCC1)c1c(NC(=O)[C@H]2[C@H]3CC[C@H](C3)[C@@H]2C(=O)[O-])sc2c1CCCC2
|
C19641836_decoy
|
MK14
|
Decoy
| 0
| -6.92417
| -5.65
| -3.12
| -3.771029
| 186,229
|
Cc1nc(N2C(=O)c3oc4ccccc4c(=O)c3[C@@H]2c2ccc(C(C)C)cc2)sc1C
|
C02249529_decoy
|
MK14
|
Decoy
| 0
| -5.65311
| -5.64
| -3.81
| -3.812156
| 181,273
|
Cc1ccccc1CSC1[NH+]=c2cc3ccccc3cc2=[NH+]1
|
C39370777_decoy
|
CXCR4
|
Decoy
| 0
| -7.51207
| -7.12
| -1.23
| -4.87465
| 83,847
|
COc1cc(C[NH2+]CCCC[NH+](C)C)cc(Br)c1OC
|
C45598427_decoy
|
CXCR4
|
Decoy
| 0
| -7.60891
| -6.78
| -2.32
| -7.73405
| 85,719
|
CC(C)(C)c1ccc(C[NH+](CCc2c[nH]c3ccccc23)Cc2[nH+]c(C(=O)[O-])co2)cc1
|
C36054049_decoy
|
MK14
|
Decoy
| 0
| -6.59994
| -5.5
| -1.16
| -3.525598
| 169,001
|
O=C(COc1ccc2ccccc2c1Br)NNC(=O)c1cccc([N+](=O)[O-])c1
|
C12576118_decoy
|
MK14
|
Decoy
| 0
| -5.82421
| -5.14
| -1.37
| -3.119056
| 182,634
|
COc1ccccc1[C@H]1[C@H]2CCCC[C@@]2(O)CC[NH+]1C/C=C/c1ccccc1
|
C15953824_decoy
|
MK14
|
Decoy
| 0
| -5.13124
| -4.83
| -1.65
| -2.846101
| 167,235
|
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.