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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[C@@H](C)N(CC(=O)Nc1nccs1)C(=O)c1ccc(Cl)cc1
|
C04873619_decoy
|
CXCR4
|
Decoy
| 0
| -8.44074
| -5.49
| -1.19
| -7.204939
| 84,390
|
CCC[C@@](C)([NH3+])C(=O)N1CCN(c2ncc(Br)cn2)CC1
|
C37813008_decoy
|
MK14
|
Decoy
| 0
| -7.49522
| -3.98
| -3.11
| -2.930883
| 168,385
|
CCOc1cc(C[NH2+]CCc2c[nH]c3ccccc23)ccc1OCc1ccc(Cl)cc1
|
C16689075_decoy
|
MK14
|
Decoy
| 0
| -8.77738
| -6.34
| -2.4
| -5.762629
| 164,739
|
CC1CC[NH+](C[C@H](O)CNC(=O)N[C@@H]2CCC[C@H](C(F)(F)F)C2)CC1
|
C67613343_decoy
|
CXCR4
|
Decoy
| 0
| -8.06186
| -8.2
| -1.91
| -7.182827
| 84,286
|
C#CCOC[C@@H](O)C[NH+](Cc1c(-c2ccccc2)noc1N1CC[NH+](C)CC1)CC1CC1
|
C35781234_decoy
|
MK14
|
Decoy
| 0
| -5.40271
| -4.14
| -2.86
| -2.911365
| 163,180
|
COc1cccc([C@@H]2CC(c3cccs3)=NN2C(=O)C[NH+]2CCC(C)CC2)c1O
|
C07986621_decoy
|
MK14
|
Decoy
| 0
| -5.56763
| -4.57
| -2.97
| -2.80821
| 160,976
|
CCC[C@@H](c1nnnn1C1CCCC1)[NH+](CCc1ccccc1)Cc1cc2cc(C)ccc2[nH]c1=O
|
C13500989_decoy
|
MK14
|
Decoy
| 0
| -6.41296
| -4.93
| -1.57
| -3.319993
| 162,787
|
O=C(NC[C@H]1CCCO1)/C(=C/c1ccc(-c2ccc(Cl)cc2)o1)NC(=O)c1ccc(Cl)cc1
|
C02319341_decoy
|
WEE1
|
Decoy
| 0
| -9.18317
| -8.46
| -1.36
| -8.5392
| 116,922
|
O=C(Nc1ccccc1Br)N1CCCCC[C@H]1c1cccs1
|
C15867034_decoy
|
MK14
|
Decoy
| 0
| -6.30644
| -6
| -1.75
| -3.433917
| 159,949
|
C[C@@H]1[NH+]=c2ccccc2=C1CCNC(=O)[C@H]1CCCN1S(=O)(=O)c1ccccc1
|
C63514270_decoy
|
MK14
|
Decoy
| 0
| -8.40455
| -1.11
| -2.97
| -2.829078
| 158,314
|
CN(C)c1ccc([C@@H](C(=O)NC(C)(C)C)N(Cc2ccco2)C(=O)c2c(O)cccc2O)cc1
|
C36500657_decoy
|
MK14
|
Decoy
| 0
| -5.74552
| -4.77
| -3.6
| -3.221972
| 186,693
|
CCOc1ccc(/C=C/C(=O)NC(=S)NNC(=O)c2ccc(Cl)cc2Cl)cc1
|
C13621124_decoy
|
MK14
|
Decoy
| 0
| -9.2218
| -4.83
| -2.11
| -4.253186
| 178,530
|
Cc1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2c4ccccc4C=CN2[C@@H]3C(=O)C(C)(C)C)c(C)c1
|
C15987200_decoy
|
MK14
|
Decoy
| 0
| -6.39947
| -5.25
| -2.17
| -2.849063
| 185,120
|
Cc1ccc2oc(SCc3noc(CCC(=O)Nc4ccc(Br)cc4)n3)nc2c1
|
C21721411_decoy
|
MK14
|
Decoy
| 0
| -7.93232
| -5.18
| -3.07
| -4.632646
| 185,936
|
COc1cccc2c1OCC(/C=C1\SC(N3CCC[C@@H](C)C3)=NC1=O)=C2
|
C06586313_decoy
|
MK14
|
Decoy
| 0
| -8.57997
| -5.28
| -1.23
| -4.415244
| 188,426
|
O=S(=O)([O-])c1cc(/N=N/c2cccc(/C=C\C3[NH+]=c4ccccc4=[NH+]3)c2)c(O)c2ccccc12
|
C39738096_decoy
|
MK14
|
Decoy
| 0
| -8.56736
| -6.53
| -2.59
| -4.240301
| 176,848
|
COC(=O)c1c(N2C(=O)[C@H]3[C@H]4CCC[NH+]4[C@@]4(C(=O)Nc5ccccc54)[C@H]3C2=O)sc(C)c1C
|
C02431852_decoy
|
MK14
|
Decoy
| 0
| -6.69407
| -5.1
| -1.26
| -2.963781
| 168,554
|
C[C@@H]1c2ccsc2CC[NH+]1CC(=O)NCCC1=c2ccccc2=[NH+]C1
|
C63857545_decoy
|
MK14
|
Decoy
| 0
| -8.05547
| -4.94
| -2.94
| -3.821256
| 162,065
|
O[C@H](COc1ccc(Br)cc1)C[NH+](Cc1ccc(Cl)cc1)C[C@@H]1CCCO1
|
C40316843_decoy
|
MK14
|
Decoy
| 0
| -8.59469
| -5.4
| -4.52
| -6.810543
| 166,957
|
Nc1nnc(SCC(=O)N/N=C/c2cc(Cl)ccc2O)s1
|
C06329361_decoy
|
MK14
|
Decoy
| 0
| -8.67127
| -4.02
| -1.24
| -3.726987
| 182,457
|
CCCC[NH+]1CCN(c2nc(SCc3cc(C)ccc3C)nc3sc4c(c23)CC(C)(C)OC4)CC1
|
C34750134_decoy
|
MK14
|
Decoy
| 0
| -8.27591
| -5.05
| -3.25
| -4.491456
| 172,795
|
O=C(Nc1cccc2ccccc12)/C(=C\c1ccc(O)cc1)NC(=O)c1ccc(Br)cc1
|
C28308880_decoy
|
WEE1
|
Decoy
| 0
| -9.2191
| -10.31
| -2.95
| -9.07288
| 115,379
|
Cc1occc1-c1nnc(SCC(=O)Nc2cccc3c2C(=O)c2ccccc2C3=O)n1C
|
C23596188_decoy
|
MK14
|
Decoy
| 0
| -7.92439
| -6.07
| -2.81
| -4.815021
| 175,397
|
C[C@H](NC(=O)C[C@@H](NC(N)=O)c1cccs1)c1ccccc1Br
|
C14417547_decoy
|
MK14
|
Decoy
| 0
| -6.86403
| -5.61
| -3.46
| -3.746045
| 179,735
|
CC(C)(C)[C@@H]1CCc2c(sc3nc(CNCCc4ccc(O)cc4)[nH]c(=O)c23)C1
|
C26417357_decoy
|
MK14
|
Decoy
| 0
| -9.74144
| -6.71
| -1.45
| -5.729083
| 165,551
|
CCOc1ccc([C@H]2C(C#N)=C(N)Oc3cc(OC(=O)c4ccc(OC)c(Cl)c4)ccc32)cc1
|
C38701419_decoy
|
MK14
|
Decoy
| 0
| -7.00194
| -7.07
| -4.29
| -4.058865
| 162,550
|
Cc1ccc([C@@H](C(=O)NC(C)(C)C)N(C(=O)c2ccc(-c3ccccc3)[nH]2)C2CCCC2)o1
|
C12715415_decoy
|
MK14
|
Decoy
| 0
| -8.61399
| -4.45
| -3.11
| -4.082466
| 178,384
|
CC(C)NC(=O)N1CCN([C@@H](C(=O)N2CCc3ccccc3C2)C2CCCC2)CC1
|
C36310856_decoy
|
MK14
|
Decoy
| 0
| -6.0665
| -4.74
| -3.1
| -3.881707
| 174,610
|
CCCCCCOc1ccc(/C=N/NC(=O)COc2ccc(Br)cc2C(C)(C)C)cc1OC
|
C40911052_decoy
|
MK14
|
Decoy
| 0
| -7.56739
| -4.88
| -4.78
| -4.107207
| 180,556
|
COC(=O)c1oc(C(C)(C)C)cc1NC(=O)Nc1cccc(Cl)c1Cl
|
CHEMBL18525_active
|
MK14
|
Active
| 1
| -8.42646
| -4.89
| -2.6
| -4.831783
| 157,616
|
CCOc1cc([C@@H]2NC(=O)NC(CN3CCCCC3)=C2C(=O)OC)ccc1O
|
C67285608_decoy
|
MK14
|
Decoy
| 0
| -7.97902
| -5
| -3.65
| -4.9316
| 184,320
|
CC(C)S(=O)(=O)[P@@]1(=O)NN2CCc3cc(-c4ccccc4O)c(Cc4ccccc4)cc3[C@@H]2CO1
|
C39466069_decoy
|
MK14
|
Decoy
| 0
| -8.28753
| -5.71
| -2.31
| -3.824254
| 163,060
|
C=C(C)C[NH+]1CCN(c2nc(SCc3ccc(C)cc3C)nc3sc(C)c(C)c23)CC1
|
C34759182_decoy
|
MK14
|
Decoy
| 0
| -8.27769
| -5.43
| -3.62
| -4.642329
| 173,236
|
Cc1ccc2c(CNc3ccc4c(c3)OCCO4)cc(=O)oc2c1C
|
C07221894_decoy
|
MK14
|
Decoy
| 0
| -6.28473
| -5.26
| -2.89
| -2.987754
| 167,729
|
CC(C)c1ccc2occ(CC(=O)Nc3ccc(S(=O)(=O)N4CCCC[C@H]4C)cc3)c2c1
|
C39883826_decoy
|
MK14
|
Decoy
| 0
| -8.29015
| -6.49
| -1.82
| -4.830605
| 185,914
|
C/C(=N\NC(=O)CSc1nc2ccccc2n1Cc1ccc(C)cc1)c1ccc(Br)cc1
|
C05350823_decoy
|
MK14
|
Decoy
| 0
| -8.91992
| -8.9
| -2.14
| -8.985492
| 179,583
|
CC(C)C[C@@H](C(=O)N[C@@H]1CCCc2ccccc21)N1C(=O)N2CCC3=c4ccccc4=[NH+][C@@H]3[C@@]2(C)C1=O
|
C63374663_decoy
|
WEE1
|
Decoy
| 0
| -8.36764
| -7.96
| -1.68
| -6.55504
| 116,195
|
Cc1cccc(O[C@@H](C)C(=O)NNC(=O)[C@@H](C)SCc2nc3sc(C)c(C)c3c(=O)[nH]2)c1C
|
C17640237_decoy
|
MK14
|
Decoy
| 0
| -9.15045
| -6.74
| -3.49
| -4.940614
| 186,681
|
C=CCn1c(CNc2ccccc2)nnc1SCC(=O)N/N=C/c1cc(Br)ccc1O
|
C02746978_decoy
|
MK14
|
Decoy
| 0
| -7.89944
| -5.4
| -2.92
| -4.535722
| 180,073
|
CC1CC[NH+](Cc2csc(NC(=O)[C@H](NC(=O)C34CC5CC(CC(C5)C3)C4)C(C)C)n2)CC1
|
C25011558_decoy
|
MK14
|
Decoy
| 0
| -9.03979
| -5.82
| -3.74
| -5.360183
| 161,138
|
O=C(N/N=C/C1=c2ccccc2=[NH+]C1)C1=NN[C@@H](c2ccccc2OCc2cccc3ccccc23)C1
|
C38990165_decoy
|
MK14
|
Decoy
| 0
| -8.1069
| -8.04
| -2.19
| -5.25306
| 159,302
|
CCOC(=O)c1c(NC(=O)COC(=O)c2sc3nc(C)[nH]c(=O)c3c2C)sc2c1CCC2
|
C16097449_decoy
|
MK14
|
Decoy
| 0
| -9.53668
| -4.77
| -3.47
| -4.388935
| 164,201
|
COC(=O)c1c(N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2c4ccccc4C=C[NH+]2[C@@H]3C(=O)c2cccs2)sc(C)c1C
|
C09012213_decoy
|
MK14
|
Decoy
| 0
| -7.29446
| -5.83
| -2.97
| -3.670838
| 192,779
|
CC1=C(C(=O)N/N=C/c2ccc(F)cc2)[C@@H](c2ccc(Br)cc2)NC(=S)N1
|
C59384852_decoy
|
WEE1
|
Decoy
| 0
| -9.75319
| -8.8
| -3.49
| -12.162614
| 115,151
|
O=S(=O)(/N=C1\N=c2ccccc2=[NH+][C@H]1Nc1ccc(Cl)cc1Cl)c1cccc(Cl)c1
|
C38966278_decoy1
|
MK14
|
Decoy
| 0
| -5.85787
| -4.99
| null | -2.845421
| 172,519
|
Nn1cnc2c(c(-c3ccccc3)cn2-c2ccc(Cl)cc2)c1=[NH2+]
|
C03852038_decoy
|
CXCR4
|
Decoy
| 0
| -8.60015
| -6.48
| -1.11
| -5.597416
| 84,589
|
C[C@H](C1CC1)[NH+](CC(=O)c1c(N)n(Cc2ccccc2)c(=O)n(C)c1=O)Cc1ccccc1
|
C24673742_decoy
|
MK14
|
Decoy
| 0
| -7.73468
| -4.06
| -3.94
| -3.610564
| 161,866
|
CC(C)c1ccc([C@]2(C)NC(=O)N(CN3CCC[C@@H]3c3nc4ccccc4s3)C2=O)cc1
|
C23955597_decoy
|
MK14
|
Decoy
| 0
| -5.96114
| -7.88
| -1.55
| -4.730265
| 173,295
|
CC[NH+]1CCC2(CC1)Oc1ccccc1[C@H]1CC(c3ccc(Sc4ccccc4)cc3)=NN12
|
C09461481_decoy
|
MK14
|
Decoy
| 0
| -9.109
| -5.35
| -0.77
| -3.817857
| 172,375
|
O=C1C[C@@H](c2ccc(Cl)cc2)CC2=C1[C@H](c1ccccc1OCc1ccccc1)Nc1ccccc1N2
|
C04048229_decoy
|
MK14
|
Decoy
| 0
| -6.72159
| -4.99
| -3.21
| -3.353274
| 165,672
|
N#CC1=C[C@@H]2[C@@H]3C(=O)N(c4ccccc4Cl)C(=O)[C@H]3[C@@H](C(=O)c3cccc([N+](=O)[O-])c3)[NH+]2C=C1
|
C09354363_decoy
|
MK14
|
Decoy
| 0
| -7.51893
| -5.77
| null | 99
| 166,785
|
CCOC(=O)C1=C(CSc2n[nH]c(=O)n2CCc2ccccc2)NC(=O)N[C@H]1c1ccccc1
|
C28890209_decoy
|
MK14
|
Decoy
| 0
| -4.98457
| -5.5
| -2.13
| -3.276587
| 182,102
|
C[C@@H]1C[C@@H](C)CN(C(=O)CSCC(=O)Nc2nc(-c3ccc4c(c3)OCCO4)cs2)C1
|
C08884368_decoy
|
MK14
|
Decoy
| 0
| -9.05956
| -6.9
| -1.83
| -5.511439
| 192,924
|
CCCCSc1ccc(-c2nn(-c3ccccc3)cc2[C@@H]2C(C#N)=C(N)Oc3cc(N)ccc32)cc1
|
C08846174_decoy
|
MK14
|
Decoy
| 0
| -4.71876
| -5.81
| -1.53
| -3.00304
| 167,424
|
O=c1oc2ccc(Br)cc2cc1-c1csc(NS(=O)(=O)c2ccccc2F)n1
|
C09738840_decoy
|
MK14
|
Decoy
| 0
| -8.60728
| -5.79
| 0.19
| -4.333987
| 181,334
|
CC1=c2c(C)ccc(C)c2=[NH+][C@@H]1C(=O)NCc1nc(-c2ccccc2NC(=O)[C@@H]2CCCO2)oc1C
|
C64002356_decoy
|
MK14
|
Decoy
| 0
| -5.78039
| -5.74
| -3.14
| -3.572285
| 179,967
|
Cn1cc(/C=N\NC(=O)Cn2cnc3sc4c(c3c2=O)CCCC4)c2ccccc21
|
C20449343_decoy
|
MK14
|
Decoy
| 0
| -6.13263
| -5.9
| -3.5
| -3.113821
| 184,395
|
C[C@H](C(=O)[O-])S(=O)(=O)N1CC[C@H](C[NH3+])C1
|
C50246536_decoy
|
CXCR4
|
Decoy
| 0
| -5.66965
| -5.64
| -1.54
| -2.510964
| 85,481
|
Nc1cccc(C(=O)N2CC[C@H]3CCCC[C@@H]3C2)n1
|
C51070949_decoy
|
WEE1
|
Decoy
| 0
| -7.39412
| -8.68
| -2
| -7.813347
| 116,991
|
N#C/C(=C/c1ccc(F)c(F)c1)C(=O)Nc1nc(-c2ccc(O)c(O)c2)cs1
|
C57816065_decoy
|
MK14
|
Decoy
| 0
| -8.86289
| -5.75
| -1.21
| -4.963797
| 177,012
|
CCOc1ccc(N2C(SCC3[NH+]=c4ccccc4=[NH+]3)=NN[C@@H]2c2ccc(Cl)cc2)cc1
|
C63448339_decoy
|
MK14
|
Decoy
| 0
| -7.23684
| -7.56
| -2.99
| -6.441148
| 189,411
|
CCOC(=O)c1c(C)[nH]c(C(=O)[C@H](C)[NH2+][C@@H]2CCC[C@H](C)[C@@H]2C)c1C
|
C34863236_decoy
|
MK14
|
Decoy
| 0
| -6.31634
| -5.01
| -4.82
| -3.705893
| 188,330
|
COc1ccc2c(c1)=[NH+]CC=2CCNC(=O)CNC(=O)N1CC[C@H]2C(=Nc3ccccc32)C1
|
C63271156_decoy
|
MK14
|
Decoy
| 0
| -8.26685
| -6.95
| -4.7
| -5.913049
| 182,566
|
C[C@@H]1C[C@@H]1c1ccc(C[NH+](C)C[C@@H](O)CO[C@@H]2CCCc3ccccc32)o1
|
C12798146_decoy
|
MK14
|
Decoy
| 0
| -7.75568
| -5.94
| -2.63
| -4.400691
| 173,478
|
CCOC(=O)[C@H]1C2=C(C[NH+](C)CC2)S[C@H]1NC(=O)CSC1=N[C@H]2[NH+]=c3ccccc3=C2N=N1
|
C39960578_decoy
|
MK14
|
Decoy
| 0
| -8.02466
| -6.37
| -2.09
| -5.026788
| 163,150
|
CCOC(=O)C1=C(N)OC2=c3cc(C)ccc3=[NH+]C(=O)[C@H]2[C@H]1c1ccc(OC)cc1
|
C39960141_decoy
|
MK14
|
Decoy
| 0
| -6.27672
| -5.06
| -0.9
| -3.854225
| 168,449
|
O=C(Nc1nc(C23CC4CC(CC(C4)C2)C3)cs1)[C@@H]1C(=O)N(Cc2ccco2)[C@@H]2CCCCC2=C1O
|
C63426684_decoy
|
MK14
|
Decoy
| 0
| -7.85717
| -6.09
| -2.37
| -3.986855
| 163,067
|
COc1ccccc1C[C@@H](C)NC(=O)[C@@H]1CN(C(=O)c2ccc(C)c(C)c2)CC12CC[NH2+]CC2
|
C39686649_decoy
|
WEE1
|
Decoy
| 0
| -7.52963
| -5.67
| -2.92
| -5.239563
| 111,034
|
O=C(CN1C(=O)N[C@H](CC2=c3ccccc3=[NH+]C2)C1=O)Nc1ccc(F)c(F)c1F
|
C63786785_decoy
|
MK14
|
Decoy
| 0
| -7.61277
| -7.16
| -1.22
| -4.624721
| 179,913
|
CCOc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccc(OC)cc2OC)cc1OC
|
C21256164_decoy
|
MK14
|
Decoy
| 0
| -6.03867
| -4.82
| -2.71
| -3.155358
| 175,942
|
Cc1ccc2c(c1)=C(CCN1C[C@@H](C(=O)NC3=NN[C@H](C4CCCCC4)S3)CC1=O)C[NH+]=2
|
C63941201_decoy
|
WEE1
|
Decoy
| 0
| -9.17872
| -10.51
| -1.89
| -8.526373
| 113,098
|
O=C(NNC(=O)[C@@H]1CC=CC[C@H]1c1nc2ccccc2s1)c1ccccc1Cl
|
C44774357_decoy
|
MK14
|
Decoy
| 0
| -6.85124
| -5.1
| -2.61
| -3.467334
| 177,709
|
CCn1c(SCC(=O)N/N=C/c2cc(Br)cc(Br)c2O)nnc1-c1ccccc1
|
C00864008_decoy
|
MK14
|
Decoy
| 0
| -9.84195
| -5.63
| -3.46
| -5.017311
| 183,966
|
O=C1Nc2ccccc2/C1=N\NC1=N[C@H]2[NH+]=c3ccccc3=C2N=[NH+]1
|
C39699875_decoy
|
MK14
|
Decoy
| 0
| -7.3253
| -6.11
| null | 99
| 161,251
|
CC(=O)N[C@@H](C(=O)Nc1ccc(Sc2cc(C)ccc2C)cc1)C(C)C
|
C15985696_decoy
|
MK14
|
Decoy
| 0
| -7.73153
| -8.73
| -2.9
| -7.529242
| 178,931
|
O=C(N/N=C/[C@H]1C=NN=C1c1ccc(Cl)c(Cl)c1)[C@H]1C=CN(Cc2ccc(Cl)cc2Cl)N1
|
C39253057_decoy
|
WEE1
|
Decoy
| 0
| -10.2611
| -9.64
| -4.04
| -9.028824
| 115,887
|
COC(=O)C1=C(C)N=C2SC=C(/C=C(\[O-])Nc3ccc(F)cc3)N2[C@H]1c1ccccc1C
|
C36050679_decoy
|
WEE1
|
Decoy
| 0
| -5.6049
| -8.02
| -5.16
| -5.466004
| 116,487
|
CC(=O)[C@]1([NH3+])Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@@H](O)[C@H](O)CO2)C1)C(=O)c1ccccc1C3=O
|
C35636346_decoy
|
CXCR4
|
Decoy
| 0
| -9.33991
| -8.33
| -1.74
| -7.216782
| 83,257
|
Cc1cc2cc([C@@H](c3nnnn3C3CCCCC3)N3CCc4ccccc43)c(=O)[nH]c2cc1C
|
C00893855_decoy
|
MK14
|
Decoy
| 0
| -6.81934
| -5.99
| -3.68
| -3.289895
| 177,582
|
NC(=O)c1c(NC(=S)NC(=O)c2ccc(-c3ccc(Br)cc3)o2)sc2c1CCC2
|
C16429502_decoy
|
MK14
|
Decoy
| 0
| -9.86048
| -5.91
| -1.64
| -4.791592
| 167,467
|
Cc1ccc2ccc([C@@H](Nc3cc(C)c(Br)cn3)c3ccccn3)c(O)c2n1
|
C46085484_decoy
|
MK14
|
Decoy
| 0
| -6.41419
| -5.11
| -1.8
| -3.225571
| 184,713
|
CCNC(=O)[C@H](C)[NH2+][C@](CC)(C(=O)[O-])c1ccc(Br)cc1
|
C49233505_decoy
|
MK14
|
Decoy
| 0
| -7.73049
| -5.5
| -3
| -4.14032
| 179,151
|
COc1ccc(C2=NN=C3OC(N)=C(C#N)[C@@H](c4cccc(Cl)c4Cl)[C@@H]32)cc1OC
|
C01437978_decoy
|
MK14
|
Decoy
| 0
| -5.74923
| -5.83
| -1.47
| -3.102975
| 174,019
|
COc1cccc(OCc2nnc(SCC(=O)N[C@@H](c3ccc4c(c3)OCCO4)C(C)C)n2N)c1
|
C19353848_decoy
|
MK14
|
Decoy
| 0
| -8.32294
| -6.06
| -2.44
| -4.632651
| 180,089
|
CC(C)(C)NC(=O)[C@@H](c1ccco1)N(C(=O)C(O)(c1ccccc1)c1ccccc1)c1ccccc1Cl
|
C36546459_decoy
|
MK14
|
Decoy
| 0
| -4.70776
| -4.64
| -2.82
| -2.901373
| 164,506
|
O=S1(=O)CC[C@H]([NH2+]Cc2cc3cc4c(cc3nc2OCc2cccc(C(F)(F)F)c2)CCC4)C1
|
C14986166_decoy
|
WEE1
|
Decoy
| 0
| -8.87018
| -10.21
| -4.2
| -8.920009
| 116,164
|
CCCC(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(Cl)cc1Cl
|
C04931090_decoy
|
MK14
|
Decoy
| 0
| -8.86272
| -7.05
| -2.72
| -5.097272
| 178,126
|
COc1cc(OC)cc([C@@H]2c3cccn3CCC[NH+]2CC(=O)NCCC(c2ccccc2)c2ccccc2)c1
|
C35173425_decoy
|
MK14
|
Decoy
| 0
| -7.77172
| -3.78
| -3.96
| -3.676728
| 162,489
|
O=[N+]([O-])c1ccc2c(c1)oc1ccc(S(=O)(=O)Nc3ccc(Cc4ccccn4)cc3)cc12
|
C21085318_decoy
|
MK14
|
Decoy
| 0
| -8.5446
| -6.83
| -3.41
| -4.588527
| 168,244
|
Cc1ccc(N(C[C@H]2C=c3ccc(C)cc3=[NH+]C2=O)C(=O)c2ccc(C(C)(C)C)cc2)cc1
|
C38889595_decoy
|
MK14
|
Decoy
| 0
| -5.53451
| -6.09
| -1.89
| -3.359781
| 172,395
|
COc1ccc(Br)cc1/C=C/C(=O)OCC(=O)NN1C(=O)NC2(CCC(C)CC2)C1=O
|
C10521960_decoy
|
MK14
|
Decoy
| 0
| -6.92004
| -5.68
| -2.71
| -3.573765
| 163,933
|
CN(C)C(=O)c1nn(Cc2ccccc2)c2c1C[C@@H]([NH2+]CCC1=c3ccccc3=[NH+]C1)CC2
|
C63980790_decoy
|
MK14
|
Decoy
| 0
| -8.01204
| -7.71
| -2.06
| -6.176612
| 162,111
|
Cc1cccc(C)c1NS(=O)(=O)c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@H](c1c[nH]c3ccccc13)N2
|
C14544898_decoy
|
WEE1
|
Decoy
| 0
| -8.61626
| -10.19
| -1.39
| -7.747147
| 115,372
|
CCCn1nnc(NCc2cc(Br)c(OCc3ccc(Cl)cc3Cl)c(OC)c2)n1
|
C02622236_decoy
|
MK14
|
Decoy
| 0
| -7.57491
| -7.34
| -2.19
| -4.542807
| 166,327
|
Cc1ccccc1C[NH2+]Cc1c(C(=O)[O-])c(C)n(Cc2ccccc2C)c1C
|
C08932678_decoy
|
MK14
|
Decoy
| 0
| -5.97551
| -5.2
| -2.3
| -3.35739
| 178,925
|
CCn1c2ccccc2c2cc([C@@H]3Nc4ccc(S(=O)(=O)N5CCCCC5)cc4[C@H]4C=CC[C@H]43)ccc21
|
C13642536_decoy
|
MK14
|
Decoy
| 0
| -7.69911
| -6.16
| -3.45
| -3.615972
| 172,986
|
Cc1c(-c2ccccc2)oc2c(C(=O)NC[C@@H](c3ccccc3)[NH+](C)C)cccc2c1=O
|
C16599022_decoy
|
MK14
|
Decoy
| 0
| -6.21758
| -6.13
| -1.41
| -3.542951
| 172,154
|
CC(C)c1ccc(NC(=O)N(CC(=O)N2c3ccccc3-n3cccc3[C@@H]2c2ccccc2)C2CC2)cc1
|
C35231738_decoy
|
MK14
|
Decoy
| 0
| -6.08661
| -6.38
| -4.09
| -3.825535
| 184,897
|
Cc1[nH]c2ccccc2c1/C=N/Nc1cc(C)c2cccc(C)c2n1
|
C05006909_decoy
|
MK14
|
Decoy
| 0
| -8.85728
| -5.37
| -1.9
| -3.740987
| 184,229
|
Cc1ccc([C@@H]2C[C@H](c3ccc(Cl)cc3)N3N=C(N)NC3=N2)cc1
|
C13131954_decoy
|
MK14
|
Decoy
| 0
| -5.01235
| -4.3
| -0.6
| -2.093294
| 170,317
|
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