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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)NS(=O)(=O)Cc1ccccc1CNc1ccc(S(=O)(=O)NC(C)(C)C)cc1[N+](=O)[O-]
|
C24717688_decoy
|
MK14
|
Decoy
| 0
| -4.93463
| -4.85
| -1.4
| -3.862048
| 184,995
|
CCCN(CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C)cc1C)S(=O)(=O)c1ccc(C)cc1
|
C35742469_decoy
|
MK14
|
Decoy
| 0
| -6.0919
| -6.61
| -4.35
| -5.397469
| 174,248
|
Cc1ccc2[nH]c(C(=O)N3CCC([C@@H](Cc4ccccc4)[NH+](C)CC4=CN(C)N[C@@H]4C)CC3)cc2c1
|
C39531942_decoy
|
WEE1
|
Decoy
| 0
| -8.98845
| -5.6
| -4.74
| -5.08902
| 114,922
|
CC[C@H]([NH3+])Cc1cc(Br)ccc1O[C@@H](C)C(=O)NC(C)C
|
C37725530_decoy
|
MK14
|
Decoy
| 0
| -9.14698
| -6.47
| -0.93
| -8.165032
| 166,126
|
C/C(=N\Nc1ncnc2sc(C)c(C)c12)c1ccc(Br)cc1
|
C08284603_decoy
|
MK14
|
Decoy
| 0
| -6.99874
| -4.7
| -0.14
| -2.756375
| 188,631
|
O=C(Cc1csc(-c2ccco2)n1)NC[C@@H]1CC2c3ccccc3C1c1ccccc12
|
C25531780_decoy
|
MK14
|
Decoy
| 0
| -6.84647
| -7.53
| -5.5
| -5.427058
| 185,553
|
C[C@@]1(c2cccc(Br)c2)NC(=O)N(CC(=O)NCCc2ccc(Cl)cc2Cl)C1=O
|
C02651461_decoy
|
MK14
|
Decoy
| 0
| -9.18689
| -6.11
| -1.75
| -4.673453
| 183,727
|
Cc1ccc(Cc2nc3ncc(Br)cc3[nH]2)cc1
|
C43461099_decoy
|
MK14
|
Decoy
| 0
| -8.08713
| -7.6
| -0.58
| -12.865263
| 158,759
|
Clc1cccc(N[C@@H]2CCCSC2)c1-n1cccn1
|
C61588475_decoy
|
MK14
|
Decoy
| 0
| -7.78169
| -6.39
| -2.7
| -10.161845
| 185,860
|
CC(C)CN(CC[NH+](C)C)[C@H](C[NH3+])c1ccc(Br)cc1
|
C42744956_decoy
|
CXCR4
|
Decoy
| 0
| -8.60501
| -6.47
| -1.25
| -9.293804
| 82,952
|
CCOC(=O)C1=C(C)N=c2s/c(=C\C3=c4ccccc4=[NH+]C3)c(=O)n2[C@H]1c1cccc2ccccc12
|
C39280211_decoy
|
MK14
|
Decoy
| 0
| -7.47501
| -7.08
| -3.55
| -3.910971
| 187,907
|
COc1ccc([C@@H]2C(C#N)=C(SCC(=O)Nc3c(C)cc(C)cc3C)NC3=C2C(=O)CC(C)(C)C3)cc1
|
C13297914_decoy
|
MK14
|
Decoy
| 0
| -6.67448
| -1.85
| -3.45
| -2.635441
| 183,718
|
C/C=C\CN1C(=O)[C@@H]2[C@@H](C1=O)[C@](Cc1c[nH]c3ccccc13)(C(=O)[O-])[NH2+][C@H]2c1ccccc1OC
|
C34261835_decoy
|
MK14
|
Decoy
| 0
| -6.01748
| -6.86
| -2.6
| -3.811269
| 179,201
|
Cc1cc(C)c2[nH]c(=O)c([C@@H](c3nnnn3C[C@H]3CCCO3)[NH+](Cc3ccccc3)Cc3ccco3)cc2c1
|
C06300791_decoy
|
MK14
|
Decoy
| 0
| -6.9934
| -4.95
| -2.8
| -3.573337
| 181,437
|
CC(C)n1cc(N[C@H]2CCSc3ccc(Cl)cc32)cn1
|
C61683069_decoy
|
MK14
|
Decoy
| 0
| -8.00724
| -4.52
| -1.21
| -3.748983
| 185,861
|
CCOC(=O)c1c(NC(=O)[C@@H](C)Oc2coc(C[NH+]3CCc4ccccc4C3)cc2=O)sc2c1CCC2
|
C09286440_decoy
|
MK14
|
Decoy
| 0
| -10.5457
| -8.33
| -3.75
| -7.904469
| 181,423
|
Cc1ccc(NC(=O)c2ccnc(N3CCOCC3)c2)cc1Nc1ccnc(N(C)C2CCN(C)CC2)n1
|
CHEMBL366080_active
|
MK14
|
Active
| 1
| -9.98415
| -5.95
| -2.65
| -5.398462
| 157,746
|
CC(C)[C@H](C)[NH+](C)[C@@H](C)C(=O)Nc1c(N)cc(Cl)cc1Cl
|
C36786486_decoy
|
MK14
|
Decoy
| 0
| -6.70325
| -4.31
| -2.43
| -3.167541
| 167,587
|
C[C@@]1(C(=O)NC2CCCC2)COc2c(oc3ccccc23)C(=O)N1Cc1ccccc1
|
C33315206_decoy
|
MK14
|
Decoy
| 0
| -4.87984
| -7.29
| -2.09
| -3.192949
| 189,950
|
N#C[C@H]1C2=C(CCCCCC2)S[C@@H]1NC(=O)CSc1nc(N)cc(=O)[nH]1
|
C39962495_decoy
|
MK14
|
Decoy
| 0
| -7.93685
| -5.22
| -1.87
| -4.110903
| 179,750
|
CCCCCC(=O)Nc1nc2c(s1)C[C@@H]1[C@](C)(CO)[C@H](O)CC[C@]1(C)[C@@H]2CC(=O)Nc1ccccc1
|
C43554326_decoy
|
MK14
|
Decoy
| 0
| -9.16323
| -4.76
| -3.24
| -5.162218
| 167,463
|
CCOC(=O)C1=C(N)n2c(s/c(=C\c3cccs3)c2=O)=C(C(N)=O)[C@H]1c1cccs1
|
C09695275_decoy
|
MK14
|
Decoy
| 0
| -10.1848
| -5.61
| -1.36
| -5.860579
| 159,531
|
CC(C)CCN1C(=O)[C@H]2[C@@H](C(=O)NC3CCCCC3)[C@@]3(C)C=C[C@@]2(O3)[C@@H]1C(=O)NC(C)(C)C
|
C33939837_decoy
|
MK14
|
Decoy
| 0
| -6.87176
| -5.07
| -2.39
| -3.556573
| 178,506
|
CC(C)CNC(=O)[C@@H](C)Sc1nc2ccccc2c(=O)n1CCc1ccc(S(N)(=O)=O)cc1
|
C16828578_decoy
|
MK14
|
Decoy
| 0
| -7.43414
| -5.34
| -2.79
| -4.132199
| 186,758
|
COc1ccccc1NC(=O)C1=C(C)[NH+]=C2SCCCN2[C@@H]1c1cccc(NC(=O)C2CCCC2)c1
|
C40368181_decoy
|
WEE1
|
Decoy
| 0
| -10.0382
| -9.32
| -2.88
| -9.635656
| 116,389
|
CCc1ccccc1NC(=O)c1ccccc1SCC(=O)NC12CC3CC(CC(C3)C1)C2
|
C14710609_decoy
|
MK14
|
Decoy
| 0
| -9.17446
| -5.57
| -1.54
| -6.140825
| 177,940
|
CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccc(Br)cc1
|
C00648047_decoy
|
MK14
|
Decoy
| 0
| -6.77608
| -4.49
| -1.86
| -3.257526
| 179,293
|
CCN1CCN(C(=O)CCN2CC3=C(C2=O)[C@@H](c2ccc(C(F)(F)F)cc2)NC(=O)N3C)CC1
|
C35967105_decoy
|
MK14
|
Decoy
| 0
| -6.46063
| -6.05
| -2.81
| -3.874798
| 192,904
|
O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F
|
C36187387_decoy
|
MK14
|
Decoy
| 0
| -6.67977
| -6.08
| -3.47
| -4.770726
| 181,192
|
O=C1C2=C(Nc3[nH]n(-c4ccccc4)c(=O)c3[C@@H]2c2ccc(Br)cc2)c2ccccc21
|
C18195575_decoy
|
MK14
|
Decoy
| 0
| -7.40859
| -5.23
| -2.89
| -3.141163
| 172,770
|
Cc1ccc(OC[C@@H](C)NC(=O)c2cc3c([nH]c2=O)CCCC3=O)cc1
|
C67330948_decoy
|
MK14
|
Decoy
| 0
| -6.801
| -5.14
| -1.96
| -3.998953
| 166,321
|
C1=C(c2ccccc2)N=N[C@H]1[C@@H]1Nn2c(nnc2C(c2ccccc2)c2ccccc2)S1
|
C38745143_decoy
|
MK14
|
Decoy
| 0
| -6.65575
| -7.64
| -2.8
| -4.156108
| 173,304
|
CC1=C(C(=O)OCc2ccccc2)[C@@H](c2ccccc2F)N2C(/C=C(\[O-])NC[C@@H]3CCCO3)=CSC2=N1
|
C35703712_decoy
|
WEE1
|
Decoy
| 0
| -8.65052
| -8.73
| -2.04
| -7.743652
| 115,473
|
CC1=C(C(=O)OCc2ccccc2)[C@@H](c2ccc(Cl)cc2)NC(=O)N1
|
C00634866_decoy
|
MK14
|
Decoy
| 0
| -5.10454
| -4.85
| -0.99
| -2.819398
| 178,272
|
Cc1ccc(Cl)cc1NC(=O)CSc1nnc2n(CCC(C)C)c(=O)c3sccc3n12
|
C35531720_decoy
|
MK14
|
Decoy
| 0
| -8.34035
| -4.23
| -2.1
| -4.706788
| 185,970
|
O=C(C[C@H]1S/C(=N/N=C/c2ccc(-c3cc(Cl)ccc3Cl)o2)NC1=O)Nc1ccccc1
|
C39887814_decoy
|
MK14
|
Decoy
| 0
| -10.1481
| -6.01
| -4.26
| -6.208881
| 191,648
|
Brc1ccc(-c2nnc3n2CN(Cc2ccccn2)CS3)cc1
|
C30825290_decoy
|
MK14
|
Decoy
| 0
| -7.75951
| -6.88
| -0.22
| -6.545848
| 192,090
|
Cc1ccc([C@H]2C(C(=O)c3ccc(S(=O)(=O)N4CCCCCC4)cc3)=C([O-])C(=O)N2CCO)o1
|
C40112198_decoy
|
WEE1
|
Decoy
| 0
| -8.72662
| -6.33
| -3.54
| -6.46064
| 114,192
|
CSCC[C@@H](NC(=O)c1csc2c1CCCC2)c1nnc2ccccn12
|
C53334946_decoy
|
MK14
|
Decoy
| 0
| -5.97233
| -4.58
| -2.12
| -3.240418
| 173,858
|
O[C@@H](CCN1CCCc2ccccc21)c1ccc2c(c1)CCCC2
|
C41145494_decoy
|
MK14
|
Decoy
| 0
| -8.5447
| -6.27
| -4.18
| -4.771944
| 171,101
|
Cc1csc(NC(=O)CS[C@@H]2N=N[C@H](Cc3cc(=O)[nH]c(=O)[nH]3)N2c2ccc(Cl)cc2)n1
|
C39363125_decoy
|
MK14
|
Decoy
| 0
| -6.87851
| -6.37
| -3.05
| -4.154301
| 191,212
|
CCC[NH2+][C@H](C)c1sc(N2CCNC(=O)CC2)nc1C
|
C62101899_decoy
|
MK14
|
Decoy
| 0
| -7.31888
| -4.2
| -3.24
| -3.199283
| 158,709
|
Cc1cc(NC(=S)NC(=O)c2cccs2)cc(-c2nc3cc(C(C)C)ccc3o2)c1O
|
C30826268_decoy
|
WEE1
|
Decoy
| 0
| -9.76274
| -9.16
| -1.6
| -10.166055
| 114,276
|
C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@H]1C/C=C1/C=COC1=O
|
C55161798_decoy
|
MK14
|
Decoy
| 0
| -7.7216
| -8.99
| -2.64
| -3.885939
| 159,061
|
O=C(COC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1O)Nc1ccc([N+](=O)[O-])cc1
|
C09980702_decoy
|
MK14
|
Decoy
| 0
| -7.46809
| -5.6
| -1.34
| -4.588054
| 191,183
|
N[C@@H]1Oc2ccc(Cl)cc2C(=O)[C@H]1C1[NH+]=c2ccccc2=[NH+]1
|
C63929405_decoy
|
MK14
|
Decoy
| 0
| -5.21008
| -8.22
| -1.72
| -4.09451
| 161,260
|
O=C1Nc2ccc(Br)cc2/C1=C1/S/C(=N/c2ccccn2)N(C2CCCCC2)C1=O
|
C39863070_decoy
|
MK14
|
Decoy
| 0
| -6.93006
| -5.52
| -1.25
| -2.890803
| 158,103
|
COc1ccc(Cl)cc1C(=O)NNC(=O)[C@@H]1CCC[C@@H](C(F)(F)F)C1
|
C40140384_decoy
|
MK14
|
Decoy
| 0
| -7.68533
| -7.58
| -2.19
| -4.192224
| 178,299
|
CC1(C)CCCN1c1ccc(/C(N)=N/O)c(C(F)(F)F)c1
|
C63067335_decoy
|
WEE1
|
Decoy
| 0
| -6.14938
| -9.12
| -0.88
| -9.759753
| 112,801
|
Cc1c(C)n(C[C@@H](O)Cn2c(C(F)(F)F)nc3ccccc32)c2c(Cl)cccc12
|
C28297128_decoy
|
MK14
|
Decoy
| 0
| -5.99544
| -6.24
| -1.78
| -4.154122
| 185,202
|
CCC[NH+](CC(=O)Nc1ccc(Cl)cc1Cl)CN1C(=O)NC2(CCCC2)C1=O
|
C09442278_decoy
|
MK14
|
Decoy
| 0
| -6.97617
| -6.82
| -2.01
| -4.067845
| 165,328
|
Clc1ccccc1C[NH2+]Cc1cc2cc3c(cc2nc1N1CC[NH+]2CCC[C@@H]2C1)OCO3
|
C20909794_decoy
|
MK14
|
Decoy
| 0
| -6.89823
| -5.82
| -1.79
| -3.411983
| 161,683
|
CC(C)[C@H](C[NH2+]C1CCS(=O)(=O)CC1)N1CC[NH+](C)CC1
|
C40770246_decoy
|
CXCR4
|
Decoy
| 0
| -8.31828
| -6.49
| -1.13
| -7.088182
| 85,007
|
COc1cc(C[NH2+][C@@H](C)c2ccccc2)cc(Br)c1OCc1ccc(Cl)cc1Cl
|
C02177980_decoy
|
MK14
|
Decoy
| 0
| -9.66076
| -5.5
| -1.98
| -5.958611
| 166,924
|
Cc1ccc(NC(=O)C[C@H]2SC(N3N=C(c4cccs4)C[C@H]3c3ccc(F)cc3)=NC2=O)c(C)c1
|
C28160554_decoy
|
MK14
|
Decoy
| 0
| -8.34708
| -5.8
| -2.7
| -4.084895
| 179,601
|
Nc1ccc(-c2nc(-c3cccc(Br)c3)no2)cc1F
|
C63010001_decoy
|
WEE1
|
Decoy
| 0
| -7.8232
| -8.9
| -0.95
| -7.122933
| 114,702
|
O=C(Cc1ccc2c(c1)CCCC2)N1CCO[C@H]2CCCC[C@H]21
|
C59309581_decoy
|
MK14
|
Decoy
| 0
| -7.93307
| -4.73
| -1.86
| -3.03885
| 174,915
|
CC[C@@H]([NH3+])[C@@H](c1cc(Br)cs1)n1nc(C)c(Br)c1C
|
C50588931_decoy
|
MK14
|
Decoy
| 0
| -6.53089
| -6.25
| -1.32
| -3.548036
| 171,913
|
N#C/C(=C\c1ccc(-c2cccc(Br)c2)o1)C(=O)N[C@@H]1CCS(=O)(=O)C1
|
C01462164_decoy
|
MK14
|
Decoy
| 0
| -8.14566
| -5.29
| -0.77
| -4.219284
| 174,923
|
COc1ccc(C2=N[C@@H](c3ccc(C(F)(F)F)cc3)[NH2+][C@@H](c3cc(Cl)ccc3O)C2)cc1
|
C20764560_decoy
|
MK14
|
Decoy
| 0
| -7.75197
| -5.06
| -2.03
| -3.526926
| 189,594
|
CC(C)(C)c1ccc(-c2nnc(SCC3=NC(=O)[C@@H]4SC=CC4=N3)n2N)cc1
|
C39779855_decoy
|
WEE1
|
Decoy
| 0
| -9.53692
| -8.83
| -0.3
| -8.563874
| 113,548
|
CCCCCOc1cccc([C@H]2c3c(-c4cc(Cl)c(C)cc4O)n[nH]c3C(=O)N2Cc2ccco2)c1
|
C39914637_decoy
|
MK14
|
Decoy
| 0
| -5.81075
| -4.81
| -3.99
| -4.165081
| 180,512
|
CC1=C(C(=O)N(C)C)[C@H](c2ccc(Cl)cc2)N2C(/C=C(\[O-])NCc3ccco3)=CSC2=N1
|
C36072039_decoy
|
WEE1
|
Decoy
| 0
| -8.12931
| -5
| -2.02
| -5.17822
| 116,736
|
CCCCOc1ccccc1[C@@H]1C(C#N)=C(N)Oc2cc(OC(=O)COc3cc(C)cc(C)c3)ccc21
|
C38682984_decoy
|
MK14
|
Decoy
| 0
| -6.68897
| -6.37
| -2.36
| -3.778493
| 180,852
|
[H]/N=c1\cc(C)sn1/C(=N\c1ccc(Cl)cc1)Nc1ccc(OC)cc1
|
C20343992_decoy
|
MK14
|
Decoy
| 0
| -5.56363
| -4.79
| -0.84
| -2.721749
| 169,589
|
CC(C)(C)c1ccc(C(=O)N[C@@]2(C(F)(F)F)C(=O)Nc3c2c(=O)[nH]c(=O)n3-c2ccc(F)cc2)cc1
|
C03105576_decoy
|
MK14
|
Decoy
| 0
| -7.36209
| -5.31
| -1.09
| -3.680412
| 181,973
|
O=C(C[NH+]1CCc2sccc2[C@@H]1c1ccccc1)Nc1ccccc1I
|
C12758957_decoy
|
MK14
|
Decoy
| 0
| -8.30109
| -5.04
| -3.47
| -4.036177
| 172,683
|
C=CCN1C(SCC2[NH+]=c3ccccc3=[NH+]2)=NN[C@@H]1c1cccc(Cl)c1
|
C63165318_decoy
|
MK14
|
Decoy
| 0
| -8.57211
| -6.62
| -2.19
| -8.159286
| 160,950
|
C[C@H]1CCC[C@H](N(C)C(=O)Nc2ccc([C@@H](C)O)cc2)C1
|
C48997137_decoy
|
MK14
|
Decoy
| 0
| -8.021
| -4.8
| -1.12
| -3.432819
| 184,152
|
CC(C)c1nn2c(=O)cc(N3CCN(c4ccc([N+](=O)[O-])c(NCCc5ccccc5)c4)CC3)[nH+]c2s1
|
C05945209_decoy
|
MK14
|
Decoy
| 0
| -7.88953
| -6.14
| -3.97
| -4.541069
| 162,469
|
Cc1cc(C)cc(NC(=O)c2c(N)n(/N=C/c3cccc([N+](=O)[O-])c3)c3nc4ccccc4nc23)c1
|
C01884960_decoy
|
MK14
|
Decoy
| 0
| -6.66806
| -5.85
| -0.91
| -3.479165
| 181,129
|
CC(C)[NH+](CCNC(=O)[C@@H]1CN(C(=O)c2ccccc2C(F)(F)F)CC12CC[NH2+]CC2)C(C)C
|
C39634703_decoy
|
CXCR4
|
Decoy
| 0
| -9.29891
| -9.13
| -3.33
| -4.46188
| 83,344
|
CONC[C@@H](c1ccc(S(=O)(=O)C(C)C)cc1)N1CC[NH2+][C@H](S(=O)(=O)Oc2ccccc2)C1
|
C39540247_decoy
|
MK14
|
Decoy
| 0
| -7.65006
| -5.85
| -3.6
| -3.977524
| 163,255
|
C[C@@H]1CN/C(=N\c2ccc3c(c2)OC(F)(F)O3)S1
|
C35057418_decoy
|
MK14
|
Decoy
| 0
| -6.65873
| -5.12
| -0.76
| -3.212102
| 163,686
|
CC1=C(C(=O)Nc2ccc(C)c(C)c2)[C@@H](c2ccc(Cl)c([N+](=O)[O-])c2)NC(=S)N1
|
C08843886_decoy
|
MK14
|
Decoy
| 0
| -5.27422
| -5.35
| -3.16
| -2.920831
| 168,826
|
Cc1ccc(N(C(=O)C23CC4CC(CC(C4)C2)C3)[C@H]2C=CS(=O)(=O)C2)cc1C
|
C04165426_decoy
|
MK14
|
Decoy
| 0
| -6.38579
| -4.73
| -3.34
| -2.886396
| 179,389
|
CC(C)(C)c1cc(CCC(=O)N/N=C/c2cccc(I)c2)cc(C(C)(C)C)c1O
|
C09846056_decoy
|
MK14
|
Decoy
| 0
| -8.74804
| -4.49
| -1.67
| -4.868422
| 165,676
|
CCN1C(=O)N(Cc2cccc3ccccc23)C(=O)C12CC[NH+](CC1=c3ccccc3=[NH+]C1)CC2
|
C63985828_decoy
|
MK14
|
Decoy
| 0
| -6.38319
| -5.22
| -3.58
| -3.092908
| 158,165
|
Cc1ccc(C(=O)Nc2ccon2)cc1-c1cc2cnn(-c3c(F)cccc3F)c2n(C)c1=O
|
CHEMBL1092012_active
|
MK14
|
Active
| 1
| -7.05579
| -10.65
| 0.33
| -5.628621
| 157,275
|
Cc1ccc(C(=O)C[C@]2(O)C(=O)Nc3ccccc32)s1
|
C00565330_decoy
|
MK14
|
Decoy
| 0
| -7.46074
| -4.38
| -0.63
| -3.090836
| 158,939
|
O=C(/C=C/c1ccc([N+](=O)[O-])cc1)NC(=S)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1
|
C09229697_decoy
|
MK14
|
Decoy
| 0
| -5.18291
| -6.24
| -3.64
| -3.116126
| 190,173
|
CC[C@@]1(c2ccccc2)NC(=O)N(CC(=O)N(C[C@@H]2CCCO2)c2nc3ccccc3s2)C1=O
|
C24002958_decoy
|
MK14
|
Decoy
| 0
| -8.79715
| -6.63
| -3.13
| -5.330114
| 187,143
|
Cc1cc(C)c(S(=O)(=O)N2CCC[C@@H]2C(=O)OCc2nc(N)c3ccccc3n2)c(C)c1
|
C45795731_decoy
|
MK14
|
Decoy
| 0
| -6.12716
| -7.81
| -3.6
| -3.99234
| 183,262
|
O=C([O-])c1cc(S(=O)(=O)N2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)ccc1O
|
C13197819_decoy
|
WEE1
|
Decoy
| 0
| -7.45478
| -8.7
| -1.37
| -6.389634
| 114,158
|
NS(=O)(=O)c1ccc(CC(=O)N[C@@H](c2ccccc2)c2ccc(Cl)cc2)s1
|
C25134779_decoy
|
MK14
|
Decoy
| 0
| -7.23442
| -4.93
| -3.34
| -3.523045
| 178,598
|
NS(=O)(=O)N1CCC(c2[nH]nc(-c3ccc(Cl)cc3)c2-c2ccncc2)CC1
|
CHEMBL1089520_active
|
MK14
|
Active
| 1
| -9.80449
| -7.8
| -0.51
| -10.58796
| 157,517
|
COc1cc(OC)c(N[C@H]2[NH+]=c3ccccc3=N/C2=N\S(=O)(=O)c2ccc(F)cc2)cc1Cl
|
C38980367_decoy2
|
MK14
|
Decoy
| 0
| -6.41357
| -5.79
| null | -4.672904
| 172,921
|
O=C1C[C@@H](c2ccccc2Cl)CC2=C1[C@@H](c1coc3ccc(Cl)cc3c1=O)Nc1ccccc1N2
|
C21258942_decoy
|
MK14
|
Decoy
| 0
| -7.67289
| -5.42
| -1.32
| -2.866377
| 175,102
|
C[C@@](CC1=c2ccccc2=[NH+]C1)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NCCc1ccccn1
|
C52603393_decoy
|
MK14
|
Decoy
| 0
| -7.00768
| -5.55
| -1.07
| -3.727863
| 170,710
|
Cc1ccc(S(=O)(=O)N[C@H]2Nc3ccc(NC(=O)[C@@H]4C=C(c5cccs5)N=N4)cc3S2)cc1
|
C63600832_decoy
|
MK14
|
Decoy
| 0
| -7.44897
| -5.84
| -3.04
| -3.876529
| 182,021
|
CC(C)[C@H]([NH2+][C@@H](C)C(=O)Nc1ccc(Br)cc1F)c1ccc2c(c1)OCCO2
|
C11093892_decoy
|
MK14
|
Decoy
| 0
| -8.87066
| -4.98
| -2.9
| -4.16127
| 169,081
|
COc1cc([C@@H]2C(C#N)=C(SCC(=O)NC3CCCCC3)N=C3CCCC([O-])=C32)ccc1O
|
C01144568_decoy
|
MK14
|
Decoy
| 0
| -9.35457
| -5.51
| -2.23
| -4.46848
| 186,518
|
COc1ccccc1NC(=O)c1ccc(NC(=O)[C@H](C)[NH2+][C@H](C)C(C)C)cc1
|
C16518688_decoy
|
CXCR4
|
Decoy
| 0
| -7.46631
| -8.55
| -3.75
| -7.129019
| 84,359
|
CC(C)CCNC(=O)CSc1nc(Cl)cc(N2CCN(C(=O)CC(C)(C)C)[C@H](C)C2)n1
|
C35294158_decoy
|
MK14
|
Decoy
| 0
| -8.44755
| -4.69
| -3.78
| -3.931734
| 166,346
|
O=C(CSc1n[nH]c(N/N=C/c2ccccc2OCc2ccccc2)n1)Nc1nccs1
|
C59019246_decoy
|
MK14
|
Decoy
| 0
| -9.61486
| -5.79
| -2.14
| -5.216558
| 182,117
|
N#CC1=C(N)N(c2ccc([N+](=O)[O-])cc2)C2=C(C(=O)CCC2)[C@@H]1c1ccc(Br)s1
|
C08809648_decoy
|
WEE1
|
Decoy
| 0
| -7.65176
| -5.18
| -0.83
| -4.466333
| 113,557
|
O=C(NCCC1=c2ccccc2=[NH+]C1)c1csc(Nc2ccccc2)n1
|
C64409181_decoy
|
MK14
|
Decoy
| 0
| -7.83147
| -5.91
| -1.72
| -4.401173
| 169,558
|
COc1cc(-c2nc(C[NH+]3CCCC[C@@H]3c3nccs3)c(C)o2)ccc1F
|
C14971111_decoy
|
CXCR4
|
Decoy
| 0
| -9.645
| -8.05
| -3.6
| -10.180312
| 85,796
|
C=CCNC(=O)c1ccc(N2CCOc3ccc(Cl)cc32)s1
|
C21163381_decoy
|
MK14
|
Decoy
| 0
| -9.53108
| -4.51
| -0.93
| -4.043421
| 185,591
|
CCCCCCC(=O)NN=c1c2ccccc2[nH]c2ccccc12
|
C06386579_decoy
|
MK14
|
Decoy
| 0
| -8.02625
| -4.81
| -2.2
| -4.567916
| 180,998
|
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