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
⌀ |
|---|---|---|---|---|---|---|---|---|---|
O=C(Nc1ccccc1)Nc1ccc(N2CCCN(C(=O)c3ccc(F)cc3)CC2)[nH+]c1
|
C34681165_decoy
|
WEE1
|
Decoy
| 0
| -8.70898
| -9.74
| -2.47
| -7.035984
| 111,168
|
CCc1ccc(-c2n[nH]c3c2CN(Cc2nn(C)cc2Cl)CC3)cc1
|
C20999409_decoy
|
MK14
|
Decoy
| 0
| -8.05891
| -7.79
| -1.18
| -10.871428
| 176,437
|
O=C(COc1ccc2ccc(=O)oc2c1)N1CCC[C@@H]2CCCC[C@H]21
|
C07767377_decoy
|
MK14
|
Decoy
| 0
| -7.47463
| -4.88
| -5.4
| -3.215811
| 188,429
|
Cc1ccc([C@H](C(=O)N2C[C@@H](C)N(CC[NH+](C)C)[C@H](C)C2)C(C)C)cc1
|
C41113646_decoy
|
MK14
|
Decoy
| 0
| -6.83336
| -7.54
| -3.01
| -8.339519
| 161,051
|
CC(C)c1nc2ccccc2c2nn(CC(=O)N3C[C@H](C)C[C@H](C)C3)c(=O)n12
|
C12181913_decoy
|
MK14
|
Decoy
| 0
| -5.65538
| -5.16
| -1.77
| -2.914416
| 171,791
|
O=C(NNC(=O)c1ccc2c(c1)OCO2)c1ccc(NC(=O)c2cc(Cl)cc(Cl)c2)cc1
|
C46621178_decoy
|
WEE1
|
Decoy
| 0
| -8.60087
| -9.56
| -1.64
| -6.738755
| 114,597
|
CCOC(=O)c1c(NC(=O)[C@@H]([NH2+]C2CCCCCCC2)c2ccccc2)sc2c1CC[C@H](C)C2
|
C12565748_decoy
|
MK14
|
Decoy
| 0
| -7.41304
| -4.93
| -4.83
| -3.48446
| 173,080
|
Cc1ccc2c(Nc3ncnc(N4CCc5ccccc5C4)c3N)cccc2[nH+]1
|
C40780763_decoy
|
MK14
|
Decoy
| 0
| -6.34828
| -7.31
| -1.18
| -3.490366
| 167,002
|
Cc1ccc(NC(=O)C(=O)NCc2ccc3[nH]c(C)c(C)c3c2)cc1C
|
C65713096_decoy
|
MK14
|
Decoy
| 0
| -7.61871
| -5.21
| -1.22
| -4.817265
| 190,411
|
Cc1cccc(NC(=O)CNC(=O)CCCC2=c3ccccc3=[NH+]C2)c1C
|
C64715672_decoy
|
MK14
|
Decoy
| 0
| -7.12898
| -5.22
| -1.75
| -3.824583
| 169,559
|
O=C1Cc2cc(S(=O)(=O)NC[C@H](C3=c4ccccc4=[NH+]C3)c3cccs3)ccc2N1
|
C64707646_decoy
|
MK14
|
Decoy
| 0
| -8.45833
| -6.36
| -2.63
| -4.708813
| 161,770
|
C/C(=N\NC(=[NH2+])S[C@H]1CC(=O)N(c2ccc(Cl)cc2)C1=O)c1ccc(C)cc1
|
C59489348_decoy
|
MK14
|
Decoy
| 0
| -7.85342
| -5.74
| -3.32
| -4.610786
| 174,509
|
O=C1N/C(=C/c2cc([N+](=O)[O-])ccc2O)C(=O)N1Cc1ccccc1F
|
C13546728_decoy
|
MK14
|
Decoy
| 0
| -7.10993
| -8.64
| -0.15
| -7.408533
| 182,199
|
CC(C)c1ccc(S(=O)(=O)N2CCN(c3ccc4c(c3)CC(=O)N4)CC2)cc1
|
C62575970_decoy
|
MK14
|
Decoy
| 0
| -8.59036
| -4.98
| -2.3
| -3.657802
| 175,314
|
Cc1cc(C)c(NC(=O)CNC(=O)CN2C(=O)NC3(CCCCCC3)C2=O)c(C)c1
|
C04469396_decoy
|
MK14
|
Decoy
| 0
| -5.79649
| -5.83
| -4.09
| -4.410471
| 181,759
|
COc1ccc2ccccc2c1[C@H]1NC(=S)NC(C)=C1C(=O)OC(C)C
|
C00844848_decoy
|
MK14
|
Decoy
| 0
| -6.83245
| -5.55
| -2.84
| -3.882366
| 178,276
|
O=C(COC(=O)c1cccc(NS(=O)(=O)/C=C/c2ccccc2)c1)NC12CC3CC(CC(C3)C1)C2
|
C09630708_decoy
|
MK14
|
Decoy
| 0
| -8.62995
| -5.85
| -4.67
| -5.470582
| 181,227
|
COc1ccc([C@H](c2c(NC(C)=O)sc3c2CCCC3)[NH+]2CCC(Cc3ccccc3)CC2)cc1
|
C39853481_decoy
|
WEE1
|
Decoy
| 0
| -8.6534
| -8.06
| -0.9
| -6.706785
| 116,082
|
CC1(C)C[C@@H](NC(=O)[C@H]2CCC[NH+](Cc3nc(-c4ccc(Cl)cc4Cl)no3)C2)c2ccccc2O1
|
C31055623_decoy
|
MK14
|
Decoy
| 0
| -9.9851
| -5.93
| -2.07
| -4.522636
| 192,836
|
O=C(CNc1ccc(I)cc1)N/N=C/c1ccc(Cl)cc1Cl
|
C02996000_decoy
|
MK14
|
Decoy
| 0
| -9.25474
| -4.81
| -1.76
| -4.064293
| 169,178
|
Cn1c(C[NH+]2C[C@H]3CC[C@@H]2C3)nc2cc(Cl)ccc21
|
C48839607_decoy
|
MK14
|
Decoy
| 0
| -7.7084
| -4.33
| -0.66
| -3.094588
| 158,538
|
Cc1ccc(C#CCO)cc1S(=O)(=O)N[C@H](C)C(N)=O
|
C37579721_decoy
|
WEE1
|
Decoy
| 0
| -8.53559
| -9.2
| -2.13
| -7.698979
| 112,466
|
O=C(Nc1ccc(N2CCCS2(=O)=O)cc1)N[C@@H](c1ccccc1)C1CC1
|
C43947491_decoy
|
MK14
|
Decoy
| 0
| -6.85808
| -4.44
| -2.25
| -4.188471
| 178,043
|
O[C@H]1[C@H]([NH2+]Cc2ccc(OC(F)(F)F)cc2)[C@H]2CO[C@H](O2)[C@@H]1Oc1ccccc1
|
C20463712_decoy
|
WEE1
|
Decoy
| 0
| -6.12104
| -7.11
| -2.36
| -5.293585
| 113,013
|
Cc1cc(Cl)cc2c1NC(=O)[C@]21[NH2+][C@@H](Cc2ccc(O)cc2)[C@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]21
|
C08791010_decoy
|
CXCR4
|
Decoy
| 0
| -10.6817
| -10.3
| -2.78
| -10.676692
| 82,633
|
COc1ccc([C@H]([C@@H](C)[NH3+])[NH+]2CCC(C)(C)CC2)cc1
|
C61818302_decoy
|
CXCR4
|
Decoy
| 0
| -7.80491
| -6.86
| -1.22
| -8.027363
| 83,421
|
CC(C)(C)C(=O)NC(=S)Nc1ccc(N2CCN(C(=O)c3cc4ccccc4o3)CC2)cc1
|
C21577015_decoy
|
WEE1
|
Decoy
| 0
| -8.90739
| -8.85
| -3.18
| -7.027595
| 112,922
|
CCN1CCC[C@@H]1C[NH2+]Cc1cc(Cl)ccc1OCc1ccc(Cl)cc1
|
C22936312_decoy
|
MK14
|
Decoy
| 0
| -7.02772
| -6.97
| -4.17
| -5.624162
| 164,456
|
O=C(NCCCCn1cc[nH+]c1)NNc1c(Cl)cc(Cl)cc1Cl
|
C57379529_decoy
|
CXCR4
|
Decoy
| 0
| -9.07744
| -6.02
| -2.53
| -7.361439
| 84,870
|
CCCCNC(=O)[C@@H](c1c(O)cc(O)cc1O)N(Cc1ccc(C)o1)C(=O)c1ccco1
|
C36595769_decoy
|
MK14
|
Decoy
| 0
| -6.19883
| -4.94
| -2.64
| -3.272046
| 184,100
|
CC[NH+]1CCN([C@@H](c2cccs2)[C@@H](C)NC(=S)Nc2cccc(C)c2C)CC1
|
C22941980_decoy
|
MK14
|
Decoy
| 0
| -8.1242
| -5.65
| -1.61
| -4.394583
| 169,863
|
CN(CC(=O)Nc1ccccc1Br)[C@H](C(=O)NC(N)=O)c1ccccc1
|
C15449977_decoy
|
MK14
|
Decoy
| 0
| -6.38107
| -5.63
| -1.82
| -3.670755
| 180,186
|
Fc1ccc(-c2ncn(C3CC3)c2-c2ccncc2)cc1
|
CHEMBL126023_active
|
MK14
|
Active
| 1
| -8.02337
| -6.74
| 0.66
| -7.377867
| 157,743
|
C[C@H](OC(=O)c1ccc(SC(F)(F)F)cc1)C(=O)Nc1sc2c(c1C(N)=O)CCC2
|
C23225654_decoy
|
MK14
|
Decoy
| 0
| -8.66101
| -7.12
| -4.84
| -6.729402
| 187,768
|
CCc1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)c4ccc5c(c4)OCCO5)cc3n2)cc1
|
C14270938_decoy
|
WEE1
|
Decoy
| 0
| -9.92657
| -7.06
| -2.7
| -6.32912
| 114,116
|
O=C(Nc1ccccc1F)c1csc(C[NH+](Cc2ccc(Cl)cc2)Cc2ccc3c(c2)OCO3)n1
|
C00700941_decoy
|
MK14
|
Decoy
| 0
| -6.78737
| -5.39
| -5.77
| -4.293381
| 162,803
|
C=CCn1c(-c2ccccc2OC(F)F)cs/c1=[NH+]\c1ccc(-c2nnc3n2CCCCC3)cc1
|
C26441949_decoy
|
MK14
|
Decoy
| 0
| -8.84763
| -5.18
| -2.05
| -4.571356
| 172,540
|
Cc1ccc(NC(=O)/C(=C\C2=c3ccccc3=[NH+]C2)NC(=O)c2ccccc2)c(C)c1
|
C39732683_decoy
|
MK14
|
Decoy
| 0
| -5.55312
| -5.33
| -2.29
| -3.392116
| 168,756
|
CC[C@@H](C)[C@@H](NC(=O)Nc1ccccc1Br)C(=O)N1CCN(C/C=C/c2ccccc2)CC1
|
C34969899_decoy
|
WEE1
|
Decoy
| 0
| -8.75617
| -8.88
| -1.64
| -6.349629
| 113,836
|
COc1ccc([C@H](C)[NH2+][C@@H](C)C(=O)Nc2ccc(F)c(F)c2F)c(OC)c1
|
C42184094_decoy
|
CXCR4
|
Decoy
| 0
| -8.20227
| -8.46
| -0.91
| -7.73124
| 85,999
|
O=C(N/N=C/c1ccc(Sc2nnc(-c3ccccc3)n2-c2ccccc2)o1)c1ccccc1O
|
C03667468_decoy
|
MK14
|
Decoy
| 0
| -7.88798
| -2.12
| -3.82
| -3.168065
| 181,081
|
COC(=O)[C@H](NC(=O)[C@@H](CC1=c2ccccc2=[NH+]C1)NC(=O)C12CC3CC(CC(C3)C1)C2)C(C)C
|
C63761351_decoy
|
MK14
|
Decoy
| 0
| -7.01184
| -6.19
| null | 99
| 170,718
|
CC[C@H](NC(=O)[C@@H]1CCC[NH+](Cc2nc(-c3ccc(C(C)(C)C)cc3)no2)C1)c1ccc(OC)c(OC)c1
|
C38903893_decoy
|
WEE1
|
Decoy
| 0
| -8.932
| -8.82
| -3.14
| -8.235353
| 111,989
|
CC(=O)[NH+]=c1ccc2c(COC(=O)CCCc3c[nH]c4ccccc34)cc(O)oc-2c1
|
C28938964_decoy
|
MK14
|
Decoy
| 0
| -6.1776
| -5.76
| -2.43
| -4.034399
| 165,346
|
CCNC(=O)N1CCN(C(=O)[C@@H](NC(=O)Nc2ccccc2C(F)(F)F)C(C)C)C[C@H]1C
|
C00743627_decoy
|
MK14
|
Decoy
| 0
| -6.79879
| -4.55
| -1.59
| -3.434983
| 184,956
|
Cc1ccc(NC(=O)C[C@@H]2NN[C@H](SCc3nc4ccccc4c(=O)[nH]3)N2C)cc1
|
C39354308_decoy
|
MK14
|
Decoy
| 0
| -7.89957
| -6.36
| -1.49
| -4.334226
| 190,650
|
Fc1ccccc1-c1n[nH]c(=S)n1/N=C/c1ccc(Br)cc1
|
C05450575_decoy
|
MK14
|
Decoy
| 0
| -6.08661
| -4.3
| -0.8
| -2.527471
| 158,883
|
Cc1c(/C=C2\SC(=S)N(Cc3ccco3)C2=O)c(N2C[C@@H](C)O[C@@H](C)C2)n(C)c(=O)c1C#N
|
C33452536_decoy
|
MK14
|
Decoy
| 0
| -5.54047
| -4.91
| -1.42
| -2.950791
| 189,355
|
C[C@@H](NC(=O)/C(C#N)=c1/s/c(=C/c2ccccc2Cl)c(=O)n1-c1ccccc1)c1ccccc1
|
C13806318_decoy
|
MK14
|
Decoy
| 0
| -7.59509
| -5.25
| -4.11
| -3.763437
| 180,292
|
COc1cc([C@@H]2C(C(=O)OCc3ccccc3)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)ccc1O
|
C19881107_decoy
|
MK14
|
Decoy
| 0
| -7.05704
| -4.92
| -3.19
| -3.342848
| 183,747
|
COC(=O)C1=C(C)N(Cc2ccccc2)C(C)=C(C(=O)O[C@H]2CC[NH2+]C2)[C@@H]1c1cccc([N+](=O)[O-])c1
|
C56956091_decoy
|
MK14
|
Decoy
| 0
| -6.57685
| -6.11
| -2.51
| -3.629237
| 161,960
|
CC1=C(C(=O)OCc2ccccc2)[C@H](c2ccc(Cl)cc2)C2=C(C[C@@H](c3cccs3)CC2=O)N1
|
C01074848_decoy
|
MK14
|
Decoy
| 0
| -6.96434
| -5.54
| -1.09
| -3.953643
| 173,000
|
CSCCC1=N[C@H](NC(=O)CSc2[nH]c(Cc3ccc(O)cc3)c(C)[nH+]2)[C@H](C#N)[C@H]1C
|
C64670830_decoy
|
MK14
|
Decoy
| 0
| -8.41019
| -5.8
| -3.5
| -5.391302
| 192,671
|
CC[C@@H](CO)[NH2+]C[C@H](O)Cn1c(C)c(C)c2cccc(Cl)c21
|
C28296729_decoy
|
CXCR4
|
Decoy
| 0
| -8.10563
| -7.43
| -1.81
| -8.927976
| 84,540
|
C[C@@H](Nc1ccc(Br)cc1Cl)c1cc(O)ccc1O
|
C37392255_decoy
|
MK14
|
Decoy
| 0
| -9.10476
| -4.36
| -0.77
| -3.515649
| 165,894
|
NC(=O)c1c(NC(=O)[C@@H]2C[C@@H]3CC[C@H]2C3)sc2c1CCCC2
|
C12379053_decoy
|
WEE1
|
Decoy
| 0
| -8.43276
| -4.74
| 0
| -4.897238
| 112,761
|
CCc1ccc(O[C@@H](C)C(=O)Oc2ccc3c(c2)OC(N)=C(C#N)[C@@H]3c2ccc(OC)c(OC)c2)cc1
|
C38658625_decoy
|
MK14
|
Decoy
| 0
| -8.06806
| -7.09
| -1.37
| -5.398961
| 184,651
|
COc1ccc(/C=C(\C#N)C(=O)N[C@H](C)c2ccccc2)cc1COc1c(F)c(F)c(F)c(F)c1F
|
C20551265_decoy
|
MK14
|
Decoy
| 0
| -8.08414
| -5.68
| -2.96
| -5.084764
| 179,447
|
Cc1cc([C@@H](C#N)c2ccc(Cl)cc2)c(Cl)cc1Nc1ncnc(Oc2cccnc2)c1N
|
C40688779_decoy
|
MK14
|
Decoy
| 0
| -7.71047
| -5.69
| -3.13
| -4.263716
| 183,358
|
COc1cc2ccccc2cc1C(=O)NC(=S)Nc1ccc(NC(=O)Cc2ccccc2)cc1
|
C14271244_decoy
|
WEE1
|
Decoy
| 0
| -10.6205
| -10.57
| -1.44
| -8.913831
| 114,375
|
O=C(COCC(=O)N/N=C/c1ccc(Br)cc1)N/N=C\c1ccc(Br)cc1
|
C32593009_decoy
|
MK14
|
Decoy
| 0
| -9.00473
| -5.15
| -1.9
| -5.771673
| 184,044
|
O=C(NC(=S)Nc1cc(Cl)c(Cl)cc1Cl)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1
|
C08833005_decoy
|
WEE1
|
Decoy
| 0
| -10.1707
| -8.91
| -1.47
| -13.905966
| 115,856
|
CC[C@H]1CCc2c(sc3c2C(O)=N[C@@H](c2cccc(Br)c2)N3)C1
|
C04545397_decoy
|
MK14
|
Decoy
| 0
| -9.53292
| -4.66
| -1.46
| -3.475087
| 160,013
|
O=C1CC2(CCCC2)C(=O)N1C[NH+]1CCN(S(=O)(=O)c2cc(C(F)(F)F)ccc2Cl)CC1
|
C09665754_decoy
|
MK14
|
Decoy
| 0
| -6.59587
| -1.12
| -3.09
| -1.061066
| 166,778
|
Cc1sc2nc([C@@H](C)Sc3nnc([C@@H](C)[NH+](C)C)n3-c3ccc(Cl)cc3)[nH]c(=O)c2c1C
|
C09102670_decoy
|
MK14
|
Decoy
| 0
| -7.94092
| -5.41
| -3.15
| -3.792456
| 173,125
|
O=C(NCc1nc(NC2CCCC2)c2cc(Cl)ccc2n1)[C@H]1CC=CCC1
|
C12028660_decoy
|
MK14
|
Decoy
| 0
| -6.60326
| -7.86
| -1.76
| -4.265277
| 176,687
|
C=CCN1C(=O)c2ccccc2N[C@@]1(C)c1ccc2ccccc2c1
|
C66131424_decoy
|
MK14
|
Decoy
| 0
| -7.75184
| -4.98
| -1.68
| -3.582023
| 173,470
|
Cc1ccccc1[C@H]1C(C#N)=C(N)Oc2c1c(C)nn2C(N)=S
|
C58900026_decoy
|
WEE1
|
Decoy
| 0
| -8.15158
| -9.36
| 0.03
| -10.457158
| 112,749
|
CC(=O)O[C@H]1CC[C@@]2(C)C(=C[C@@H]([NH+]3CCCCC3)[C@H]3[C@H]2CC[C@@]2(C)[C@H]3CC[C@H]2[C@@H](C)CCCC(C)C)C1
|
C36371478_decoy
|
MK14
|
Decoy
| 0
| -8.35228
| -6.96
| -3.47
| -4.332545
| 185,161
|
COc1ccc(OC)c(C2=NN=C3OC(N)=C(C#N)[C@@]4(C(=O)Nc5ccc(C)c(Br)c54)[C@H]32)c1
|
C00718385_decoy
|
MK14
|
Decoy
| 0
| -6.03059
| -4.87
| -1.04
| -2.792352
| 192,018
|
CC[C@H](c1nc2ccccc2c(=O)n1Cc1ccccc1)[NH+]1CCN(C(=O)NC(C)(C)C)CC1
|
C35034919_decoy
|
MK14
|
Decoy
| 0
| -5.87877
| -4.96
| -2.5
| -3.205502
| 192,447
|
Clc1cc(Cl)c2c(c1)[C@H]([NH2+]CCn1cccn1)CCO2
|
C49075456_decoy
|
MK14
|
Decoy
| 0
| -8.97842
| -4.29
| -2.01
| -3.566833
| 171,455
|
CSc1cc2c(cc1S(=O)(=O)C(C)C)[C@@H]1CO[P@](=O)(S(=O)(=O)c3ccccc3)NN1CC2
|
C39465831_decoy
|
MK14
|
Decoy
| 0
| -7.47936
| -5.05
| -3.35
| -3.474698
| 189,202
|
O=C(NCCS(=O)(=O)N1CCN(C(=O)c2ccco2)CC1)[C@@H]1CC(=O)N(c2ccc(Cl)cc2)C1
|
C10591219_decoy
|
MK14
|
Decoy
| 0
| -9.30851
| -5.14
| -4.54
| -5.358624
| 192,983
|
CC(C)c1ccc(-c2nnc(S[C@@H](C)c3nc4ccccc4c(=O)[nH]3)o2)cc1
|
C66261133_decoy
|
MK14
|
Decoy
| 0
| -8.20489
| -5.75
| -2.49
| -4.885915
| 190,918
|
C[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1cc(F)c(N2CCCC2)c(F)c1
|
C67208730_decoy
|
MK14
|
Decoy
| 0
| -7.26162
| -4.34
| -3.16
| -4.077176
| 165,770
|
O=C1NCc2c(-c3ccc(F)cc3Cl)cc(C3CCNCC3)cc2N1c1c(Cl)cccc1Cl
|
CHEMBL328614_active
|
MK14
|
Active
| 1
| -6.35937
| -6.09
| -0.03
| -3.678242
| 157,202
|
O=C(Cn1c(=O)oc2ccccc21)NC[C@H](c1ccsc1)[NH+]1CCCCCC1
|
C38673588_decoy
|
CXCR4
|
Decoy
| 0
| -9.50343
| -8.86
| -0.26
| -8.00601
| 84,116
|
Cc1c(Cl)cccc1-n1c(C)cc(/C=C2\C(=O)N(C)c3ccc(S(=O)(=O)N4CCOCC4)cc32)c1C
|
C08777661_decoy
|
MK14
|
Decoy
| 0
| -6.79298
| -6.02
| -2.53
| -3.274634
| 189,286
|
COc1ccc(/C=N/NC(N)=S)cc1OCc1c(Cl)cccc1Cl
|
C00658061_decoy
|
MK14
|
Decoy
| 0
| -9.21561
| -4.16
| -1.21
| -4.26511
| 186,274
|
C[C@@H]1C[C@@H]1c1ccc(C[NH2+]Cc2c[nH]nc2-c2cc3ccccc3o2)o1
|
C67214449_decoy
|
MK14
|
Decoy
| 0
| -6.93489
| -5.78
| -3.7
| -3.709168
| 175,221
|
CCCN(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(C(C)(C)C)cc1)C(=O)c1ccc(OC)cc1
|
C35842445_decoy
|
MK14
|
Decoy
| 0
| -5.18405
| -6.48
| -2.46
| -5.007983
| 180,535
|
Cc1ccccc1C(=O)NC(=S)Nc1cc(-c2cc(C)n(-c3ccc(F)cc3)c2C)nn1-c1ccccc1
|
C03198766_decoy
|
WEE1
|
Decoy
| 0
| -8.67629
| -8.82
| -3.83
| -6.957069
| 113,815
|
CC[NH+](CC)CCCNC(=O)[C@H](C)Sc1nc(-c2ccc(Cl)cc2Cl)cc(C(F)(F)F)n1
|
C58961621_decoy
|
MK14
|
Decoy
| 0
| -10.741
| 0.15
| -3.97
| -3.531698
| 180,711
|
Cc1ccc(NC(=O)CCC(=O)N/N=C2\C(=O)Nc3ccc(C)c(Br)c32)c(C)c1
|
C18137877_decoy
|
MK14
|
Decoy
| 0
| -8.81887
| -5.48
| -1.62
| -4.108057
| 168,910
|
CC(C)Cc1nc2cc(NS(=O)(=O)N(C)C)cc(C(=O)NCC(C)(C)[NH+]3CCOCC3)c2n1C
|
C12151294_decoy
|
MK14
|
Decoy
| 0
| -7.39783
| -4.88
| -2.43
| -3.686461
| 183,078
|
CC(C)(C)SCCNC(=O)[C@@H]1CN(C(=O)c2cccc3c2-c2ccccc2C3=O)CC12CC[NH2+]CC2
|
C39696376_decoy
|
MK14
|
Decoy
| 0
| -7.55295
| -5.25
| -2
| -3.784615
| 180,013
|
O=C1Nc2ccccc2/C1=C/N[C@@H]1CCCc2c1[nH]c1ccccc21
|
C06681987_decoy
|
MK14
|
Decoy
| 0
| -8.2505
| -5.26
| -0.76
| -3.267259
| 165,134
|
O=C(/C=C/c1ccco1)c1ccc2c(c1)[C@H]1C=CC[C@@H]1[C@@H](c1cccc([N+](=O)[O-])c1)N2
|
C05589066_decoy
|
MK14
|
Decoy
| 0
| -5.52219
| -10.05
| -0.98
| -4.496184
| 167,832
|
COc1ccc(C2=C[C@@H](c3ccccc3F)N3NC=C(C(=O)Nc4ccc(C)cc4)C3=[NH+]2)cc1
|
C08597778_decoy
|
WEE1
|
Decoy
| 0
| -7.42625
| -10.6
| -0.93
| -9.238252
| 111,494
|
CC(C)(C)[C@@H]1CCc2c(sc(N[C@H]3OC(=O)c4ccccc43)c2C(=O)N[C@H]2CCS(=O)(=O)C2)C1
|
C47136024_decoy
|
WEE1
|
Decoy
| 0
| -9.92553
| -8.31
| -2.44
| -8.205982
| 111,597
|
O=C1CCCC2=C1[C@H](c1cc(Br)ccc1O)c1c([nH]c(=O)[nH]c1=O)N2
|
C18199490_decoy
|
MK14
|
Decoy
| 0
| -7.27511
| -7.59
| -0.97
| -3.447479
| 158,034
|
C[C@@H]1[C@H](C)CCC[C@H]1NC(=O)CSc1nnc(-c2ccccc2Br)n1N
|
C09092430_decoy
|
MK14
|
Decoy
| 0
| -8.61628
| -4.98
| -2.22
| -4.015391
| 177,280
|
COc1ccc2c(c1)-c1c(ss/c1=N\c1ccc(S(=O)(=O)[N-]c3nccs3)cc1)C(C)(C)N2
|
C08951481_decoy
|
MK14
|
Decoy
| 0
| -9.06156
| -6.43
| -3.45
| -4.999546
| 160,406
|
CC(C)[C@@H](NC(=O)C[NH+](C)Cc1ccc(Cl)s1)c1ccc2c(c1)OCCCO2
|
C16343505_decoy
|
MK14
|
Decoy
| 0
| -8.50328
| -6.21
| -4.08
| -4.397358
| 188,833
|
[NH3+][C@@H](CC1=c2ccccc2=[NH+]C1)[C@@H]1NN[C@H](SC/C=C/c2ccccc2)O1
|
C63985334_decoy
|
CXCR4
|
Decoy
| 0
| -8.0511
| -8.42
| -0.85
| -8.453544
| 83,323
|
COc1ccc(OC)c(NS(=O)(=O)c2ccc3c(c2)[C@H]2C=CC[C@H]2[C@@H](c2ccc4c(c2)OCO4)N3)c1
|
C58849453_decoy
|
MK14
|
Decoy
| 0
| -9.72885
| -7.45
| -1.41
| -5.679372
| 188,068
|
CC[C@H](NC(=O)c1cn(CCc2ccccc2)nn1)[C@H]1[NH+]=c2ccc(C)cc2=[NH+]1
|
C64061498_decoy
|
CXCR4
|
Decoy
| 0
| -8.83909
| -7.59
| -2.27
| -3.955589
| 84,076
|
[NH3+]Cc1c(Oc2ccc(F)cc2Br)nc2sccn12
|
C35430499_decoy
|
MK14
|
Decoy
| 0
| -8.82235
| -6.65
| -0.98
| -7.101187
| 159,081
|
CCCCOC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)c1coc([C@@H]2CCC[NH2+]C2)n1
|
C35326975_decoy
|
MK14
|
Decoy
| 0
| -8.92311
| -5.46
| -2.8
| -5.510406
| 174,387
|
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.