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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
⌀ |
|---|---|---|---|---|---|---|---|---|---|
Cc1ccccc1C1=NC(C(=O)NC[C@H](O)c2ccccc2)=CC2=c3ccccc3=[NH+][C@H]12
|
C38564332_decoy
|
MK14
|
Decoy
| 0
| -6.13471
| -6.33
| -3.71
| -3.809049
| 169,843
|
CCNc1c(F)cc(C(=O)N[C@@H](C)c2ccco2)cc1F
|
C63005364_decoy
|
CXCR4
|
Decoy
| 0
| -6.86223
| -7.55
| -3.24
| -7.205214
| 83,483
|
C[C@H]1[NH+]=c2ccccc2=C1CCNC(=O)NC(=O)c1ccc(Cl)cc1Cl
|
C63506416_decoy
|
MK14
|
Decoy
| 0
| -6.5646
| -6.38
| -2.73
| -4.836249
| 171,959
|
CC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)NC[C@H]1CC2c3ccccc3C1c1ccccc12
|
C58581701_decoy
|
MK14
|
Decoy
| 0
| -7.74678
| -7.67
| -2.34
| -4.790674
| 178,618
|
O=C(NCC1=NN=C(C2CC2)C1)c1ccc2c(c1)N[C@@H](c1cccc(F)c1)O2
|
C39360366_decoy
|
MK14
|
Decoy
| 0
| -8.6466
| -5.53
| -3.67
| -4.866012
| 178,036
|
C[C@H](C/N=C1/N=C([N-]c2ccc(F)cc2)S1)NC1CC(C)(C)[NH2+]C(C)(C)C1
|
C20285829_decoy
|
MK14
|
Decoy
| 0
| -6.49683
| -5.52
| -1.89
| -3.662906
| 186,368
|
O=S(=O)(c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@@H](c1ccc(O)cc1O)N2)N1CCc2ccccc21
|
C20681692_decoy
|
MK14
|
Decoy
| 0
| -7.07083
| -6.55
| -1.65
| -3.422823
| 177,240
|
NC(=O)N[C@@H](CC(=O)NCc1ccc(Cl)s1)c1ccccc1
|
C25912299_decoy
|
MK14
|
Decoy
| 0
| -5.9632
| -5.6
| -1.46
| -3.529597
| 171,625
|
C[C@]1(c2cccc3ccccc23)NC(=O)N(CC(=O)N(C2CCCC2)[C@@H]2CCS(=O)(=O)C2)C1=O
|
C09876795_decoy
|
MK14
|
Decoy
| 0
| -7.00563
| -5.75
| -3.74
| -4.545794
| 192,910
|
Cc1ccc(CCNC(=O)[C@H]2CN(C(=O)c3ccc(OC(F)(F)F)cc3)CC23CC[NH2+]CC3)cc1C
|
C39609211_decoy
|
CXCR4
|
Decoy
| 0
| -8.57613
| -7.57
| -1.96
| -6.82017
| 84,314
|
COc1ccc([C@@H]2CCC[NH+]2Cc2csc(-c3ccsc3)n2)c(OC)c1
|
C32759688_decoy
|
MK14
|
Decoy
| 0
| -6.43793
| -4.27
| -1.01
| -2.979886
| 161,041
|
Cn1cc[nH+]c1CCNC(=O)N[C@H](Cc1ccccc1Cl)c1ccccc1
|
C66233892_decoy
|
MK14
|
Decoy
| 0
| -8.78407
| -5.06
| -3.1
| -4.520016
| 169,565
|
O=c1ncn2nc(Sc3ccc(F)cc3F)ccc2c1-c1c(Cl)cccc1Cl
|
CHEMBL119385_active
|
MK14
|
Active
| 1
| -9.7826
| -5.44
| -0.01
| -4.453966
| 157,259
|
COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)Nc1sc2c(c1C(N)=O)CCC2
|
C13137740_decoy
|
WEE1
|
Decoy
| 0
| -9.05257
| -8.32
| -1.07
| -11.683537
| 111,367
|
Cc1ccc(C)c(N2C(SCC(=O)N3CCC(C)CC3)=NN[C@H]2Cc2cc(=O)[nH]c(=O)[nH]2)c1
|
C39361841_decoy
|
MK14
|
Decoy
| 0
| -6.70843
| -5.95
| -3.01
| -3.627469
| 182,109
|
COc1ccc(S(=O)(=O)N2CCC(C(=O)N(CC[NH+](C)C)c3nc4ccc(C)cc4s3)CC2)cc1
|
C38847429_decoy
|
WEE1
|
Decoy
| 0
| -8.71843
| -9
| -4.13
| -7.899333
| 111,986
|
Cc1ccc(C(=O)NC(=S)/N=c2/[nH]c(-c3cccc([N+](=O)[O-])c3)cs2)cc1
|
C09087979_decoy
|
MK14
|
Decoy
| 0
| -6.02821
| -5.6
| -3.78
| -3.334901
| 182,359
|
C=C1C=C(O)[C@@H](C(=O)O[C@H](C)C(=O)C2=c3ccccc3=[NH+]C2)NN1c1ccc(Cl)cc1
|
C63399421_decoy
|
WEE1
|
Decoy
| 0
| -9.51623
| -5.75
| -1.81
| -6.084464
| 113,095
|
C#CCn1/c(=N\C(=O)c2cnccn2)sc2cc(OC)c(OC)cc21
|
C38875987_decoy
|
MK14
|
Decoy
| 0
| -7.60076
| -4.25
| -0.66
| -3.258195
| 171,811
|
Cc1sc2nc(S[C@H](C)C(=O)NC(=O)NC(C)(C)C)n(C3CCCC3)c(=O)c2c1C
|
C12747267_decoy
|
WEE1
|
Decoy
| 0
| -7.51774
| -6.81
| -3.01
| -7.029178
| 113,566
|
COc1ccc(N2C(=O)[C@H]3Sc4c(sc(=O)n4CC(=O)N4CCCCC4)C(C)(C)[C@H]3C2=O)cc1
|
C18152749_decoy
|
MK14
|
Decoy
| 0
| -6.77183
| -4.95
| -2.39
| -4.306157
| 189,271
|
C=C1[C@@H](C)S[C@H]([C@H]2SC(=S)N(CC)C2=O)N1CC
|
C57304844_decoy
|
MK14
|
Decoy
| 0
| -8.22463
| -5.25
| -1.95
| -8.976231
| 171,561
|
COC(=O)[C@H]1[C@H](NC(C)=O)c2cc(NCCC(C)C)c[nH+]c2N1CCc1c[nH]c2ccccc12
|
C39344711_decoy
|
MK14
|
Decoy
| 0
| -8.50492
| -7.53
| -3.11
| -5.116753
| 174,390
|
Brc1ccccc1-c1noc([C@@H]2NCCc3sccc32)n1
|
C44593005_decoy
|
MK14
|
Decoy
| 0
| -8.13389
| -4.48
| -0.32
| -3.306967
| 171,703
|
[NH3+]C[C@]1(N2CCCC2)CCCOc2ccc(-c3ccccc3)cc21
|
C62565259_decoy
|
MK14
|
Decoy
| 0
| -6.78816
| -8.17
| -0.47
| -9.106909
| 159,417
|
CCN1C(=O)/C(=C/c2ccc(OC)cc2)SC1=S
|
C01668536_decoy
|
MK14
|
Decoy
| 0
| -7.47796
| -6.43
| -0.44
| -6.321478
| 171,374
|
Cc1ccc(-n2nc(C(F)(F)F)c3cc(C(=O)NCC[NH3+])sc32)cc1
|
C06770079_decoy
|
CXCR4
|
Decoy
| 0
| -8.10298
| -8.94
| -2.75
| -4.185465
| 84,489
|
C[C@H](Sc1nc(-c2ccccc2)c[nH]1)C(=O)Nc1ccc(S(N)(=O)=O)cc1
|
C45915318_decoy
|
MK14
|
Decoy
| 0
| -7.7663
| -4.92
| -1.21
| -3.837715
| 180,206
|
CCC[C@@H]1CC[C@@H]([NH3+])[C@H](CN2CC[NH+](CC(C)C)CC2)C1
|
C55081944_decoy
|
CXCR4
|
Decoy
| 0
| -9.64794
| -7.02
| -2.32
| -8.753922
| 83,111
|
CCc1cc([C@@H](C[NH3+])Cc2ccc(OC)c(Cl)c2)ccc1OC
|
C57762960_decoy
|
MK14
|
Decoy
| 0
| -9.15257
| -7.73
| -2.31
| -11.926782
| 165,866
|
CCC[NH+]1CCN([C@@H](c2ccc(Cl)s2)[C@H]([NH3+])CC)CC1
|
C43251922_decoy
|
CXCR4
|
Decoy
| 0
| -9.36194
| -6.48
| -0.64
| -9.946215
| 82,970
|
Cc1ccc([C@H](C)NC(=O)Nc2cc(C(=O)NCC(F)(F)F)ccc2C)s1
|
C54430854_decoy
|
WEE1
|
Decoy
| 0
| -6.93444
| -8.11
| -1.78
| -6.966935
| 113,433
|
CCCn1/c(=N/C(=O)CCC2=c3ccccc3=[NH+]C2)[nH]c2ccccc21
|
C63791157_decoy
|
MK14
|
Decoy
| 0
| -8.5427
| -5.35
| -3.5
| -4.65915
| 166,009
|
CCCCCCN(C(=O)C1CCCCC1)[C@H](C(=O)NCS(=O)(=O)c1ccc(C)cc1)[C@H](C)c1ccccc1
|
C36508389_decoy
|
MK14
|
Decoy
| 0
| -5.63029
| -4.4
| -4.97
| -2.61991
| 180,541
|
CC1CCN(S(=O)(=O)c2ccc(NCC[NH+]3CCN(c4ccccc4)CC3)c([N+](=O)[O-])c2)CC1
|
C31576825_decoy
|
MK14
|
Decoy
| 0
| -9.23053
| -4.93
| -1.88
| -4.116182
| 164,102
|
Nc1c(C(=O)NCc2ccccc2Cl)nsc1C(=O)NCc1ccc2c(c1)OCO2
|
C33171873_decoy
|
MK14
|
Decoy
| 0
| -7.5795
| -5.31
| -2.48
| -3.569511
| 190,687
|
COc1cc(/C=N\NC(=O)CC[C@H](O)c2ccccc2)cc(Br)c1OCc1cccc(C)c1
|
C58890022_decoy
|
WEE1
|
Decoy
| 0
| -8.37624
| -8.83
| -3.11
| -8.437388
| 113,850
|
C[C@H]1CCCC[C@H]1NC(=O)CN1c2ccc(S(N)(=O)=O)cc2C[C@@H]1C
|
C08778226_decoy
|
MK14
|
Decoy
| 0
| -9.48238
| -4.88
| -1.9
| -4.020885
| 160,487
|
Cc1ccc(-c2cn(-c3ccc(C)cc3)/c(=N/C(=O)CN(CC[NH+](C)C)C(=O)c3ccccc3C)[nH]2)cc1
|
C35694835_decoy
|
MK14
|
Decoy
| 0
| -7.66288
| -6.1
| -2.06
| -5.119556
| 162,455
|
O=C([O-])c1cc(I)ccc1NC(=O)[C@@H]1C[C@H](O)C[NH2+]1
|
C62824495_decoy
|
MK14
|
Decoy
| 0
| -6.6826
| -6.3
| -0.37
| -6.157893
| 171,660
|
O=C(/C=C/c1ccc(-c2ccccc2)s1)NCC(=O)Nc1ccc2[nH]c(=O)[nH]c2c1
|
C39559549_decoy
|
MK14
|
Decoy
| 0
| -8.68272
| -5.49
| -2.05
| -4.965661
| 180,144
|
CC(C)CN(C(=O)COC(=O)COc1ccc(C#N)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
|
C62572072_decoy
|
MK14
|
Decoy
| 0
| -6.72285
| -5.71
| -2.2
| -4.373446
| 166,470
|
CCC1=NN2C(=[NH2+])/C(=C/c3cc(Cl)c(OCCOc4ccc(OC)cc4)c(OC)c3)C(=O)N=C2S1
|
C27549792_decoy
|
MK14
|
Decoy
| 0
| -8.3301
| -5.77
| -2.05
| -4.146427
| 181,559
|
O=C1C[C@H](c2ccccc2)CC2=C1[C@@H](c1ccc([N+](=O)[O-])cc1)Nc1ccc(C(=O)c3ccccc3)cc1N2
|
C09434888_decoy
|
MK14
|
Decoy
| 0
| -5.96643
| -5.63
| -1.96
| -3.151606
| 187,676
|
C[C@@H]1CCc2sc(-c3nnc(S[C@H](C)C(=O)NC(N)=O)o3)cc2C1
|
C07130540_decoy
|
MK14
|
Decoy
| 0
| -8.77942
| -5.82
| -2.39
| -5.195325
| 166,479
|
C[C@H](CC[NH+](C)C)[NH2+]C[C@@H](O)COc1ccc(Cl)cc1
|
C49557154_decoy
|
CXCR4
|
Decoy
| 0
| -8.11017
| -6.18
| -1.75
| -7.764309
| 83,157
|
CCS(=O)(=O)N1CCc2cc(C(=O)CN3C(=O)N[C@@](C)(c4ccc5c(c4)OCCO5)C3=O)ccc21
|
C09314347_decoy
|
MK14
|
Decoy
| 0
| -8.24992
| -6.01
| -1.83
| -4.988767
| 192,978
|
CNC(=O)Nc1ccc(N[C@H]2CCCc3sccc32)cc1
|
C61327823_decoy
|
WEE1
|
Decoy
| 0
| -8.09115
| -8.82
| -0.88
| -13.587802
| 112,794
|
CC(C)[C@H](C)NC(=O)COc1ccc(Br)cc1C[NH3+]
|
C49307217_decoy
|
CXCR4
|
Decoy
| 0
| -8.01262
| -6.77
| -0.84
| -8.063893
| 84,616
|
COc1ccc2c(c1)=C(CCNC(=O)[C@H]1Cc3ccccc3N1C(=O)c1ccccc1)C[NH+]=2
|
C63660923_decoy
|
MK14
|
Decoy
| 0
| -5.45984
| -4.47
| -1.51
| -2.873152
| 179,707
|
C[C@H]1CCCC[NH+]1[C@@H](C)CNC(=O)C(=O)Nc1ccccc1N1CCCCC1
|
C41644344_decoy
|
MK14
|
Decoy
| 0
| -5.93645
| -4.78
| -2.17
| -3.335438
| 191,044
|
N#CC1=C(N)OC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1ccc(C(F)(F)F)cc1
|
C00752690_decoy
|
MK14
|
Decoy
| 0
| -6.55047
| -5.81
| -0.15
| -3.366759
| 170,774
|
NC(=O)CCN(Cc1ccccc1)C(=O)CS[C@H]1[NH+]=c2ccc(Cl)cc2=[NH+]1
|
C63742976_decoy
|
MK14
|
Decoy
| 0
| -5.24075
| -4.99
| -2.4
| -3.815791
| 160,215
|
Cc1ccc(C)c(Cn2c(C(C)(C)O)nc3ccccc32)c1
|
C08785937_decoy
|
MK14
|
Decoy
| 0
| -5.82986
| -4.91
| -0.8
| -2.783829
| 185,830
|
COCc1c(Br)c(C)n(CC(=O)N/N=C/c2ccc(O)cc2O)c(=O)c1C#N
|
C59639646_decoy
|
MK14
|
Decoy
| 0
| -8.76787
| -4.47
| -0.98
| -4.57399
| 181,811
|
C[C@@H](Oc1ccc2ccccc2c1)C(=O)N1CC(=O)Nc2ccccc21
|
C12380343_decoy
|
MK14
|
Decoy
| 0
| -7.1736
| -9.18
| -1.23
| -10.499797
| 167,735
|
C[C@@H]1CCC2=NN(C(=O)c3cccc(Br)c3)[C@@](O)(C(F)(F)F)[C@@H]2C1
|
C20034166_decoy
|
MK14
|
Decoy
| 0
| -6.49566
| -4.75
| -3.37
| -2.845168
| 158,891
|
C[NH+](C)CCN(Cc1ccccc1)C(=O)C[C@@H](c1ccccc1C(F)(F)F)c1c[nH]c2ccccc12
|
C35556901_decoy
|
MK14
|
Decoy
| 0
| -6.32762
| -4.04
| -3.09
| -3.270739
| 164,548
|
O=S(=O)(CC[C@H]1CCCC[NH2+]1)N[C@H]1C[NH+]2CCC1CC2
|
C37661896_decoy
|
CXCR4
|
Decoy
| 0
| -8.90298
| -6.29
| -1.06
| -7.814632
| 83,136
|
COC(=O)[C@H]1CN(Cc2nc3ccccc3c3ccccc23)c2ccccc2O1
|
C09515094_decoy
|
MK14
|
Decoy
| 0
| -7.14985
| -5.72
| -2.35
| -3.451997
| 171,993
|
CC(C)[C@H]1CC[C@@H](C)C[C@H]1NS(=O)(=O)c1c[nH]c(C(=O)N2CCCC2)c1
|
C56053199_decoy
|
MK14
|
Decoy
| 0
| -7.40281
| -4.49
| -1.89
| -4.055131
| 178,799
|
COc1cc(C[NH2+]Cc2ccc(C)o2)ccc1OC[C@H](O)C[NH+](C)C(C)C
|
C12203372_decoy
|
CXCR4
|
Decoy
| 0
| -8.22471
| -6.87
| -3.37
| -3.807719
| 85,691
|
CN1CCCc2ccc(NC(=O)c3n[nH]c4c3C[C@H](C(C)(C)C)CC4)cc21
|
C35316702_decoy
|
MK14
|
Decoy
| 0
| -8.9175
| -5.24
| -2.09
| -3.833843
| 186,917
|
CCN(C(=O)NCc1ccc(N2CCCC2)[nH+]c1)[C@H](C)Cc1ccc(OC)cc1
|
C66976777_decoy
|
MK14
|
Decoy
| 0
| -7.25585
| -5.94
| -2.31
| -5.530273
| 187,821
|
CCc1cc(Br)cc(CC)c1NC(=O)[C@@H](Cc1ccccc1)N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@@H]2C1
|
C13855980_decoy
|
MK14
|
Decoy
| 0
| -7.25649
| -5.56
| -2.49
| -3.725011
| 179,602
|
O=C(CCCNc1ccc(Cl)cc1)N/N=C/c1cc(Cl)ccc1O
|
C59507690_decoy
|
MK14
|
Decoy
| 0
| -8.34267
| -4.95
| -1.18
| -4.279206
| 188,214
|
COc1cccc(CNC(=O)CSc2n[nH]c(N/N=C(\C)C34CC5CC(CC(C5)C3)C4)n2)c1OC
|
C59310684_decoy
|
WEE1
|
Decoy
| 0
| -10.4048
| -8.3
| -1.26
| -9.734206
| 113,898
|
O=C(NCc1ccccc1)Nc1ccc(N2CCC(Cc3ccccc3)CC2)c(C(=O)N2CCCC2)c1
|
C00735867_decoy
|
WEE1
|
Decoy
| 0
| -8.56527
| -9.89
| -3.54
| -8.107438
| 114,977
|
CC(C)C[NH+](CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(F)cc1)C[C@H](O)c1ccccc1
|
C35779094_decoy
|
MK14
|
Decoy
| 0
| -7.09415
| -6.66
| -3.13
| -5.253571
| 161,546
|
COc1cccc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccccc2)C3)c1OC(C)C
|
C20881986_decoy
|
MK14
|
Decoy
| 0
| -6.55447
| -4.51
| -2.7
| -3.067664
| 176,240
|
CC[C@H](C)c1ccc(OCC(=O)Nc2sc(C)c(C)c2C(N)=O)c(Br)c1
|
C14831905_decoy
|
MK14
|
Decoy
| 0
| -9.08072
| -4.71
| -1.94
| -4.130627
| 177,236
|
CCn1cc(/C=N/Nc2nc(SCC(=O)Nc3nnc(SCc4ccccc4)s3)n[nH]2)cn1
|
C59311996_decoy
|
MK14
|
Decoy
| 0
| -7.80921
| -5.3
| -3.25
| -3.710076
| 166,463
|
COc1ccccc1CCC(=O)N(CCC1=CCCCC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
|
C12850950_decoy
|
MK14
|
Decoy
| 0
| -5.79732
| -4.53
| -2.76
| -3.069454
| 180,106
|
CC[C@@H](C)NS(=O)(=O)c1ccc2c(c1)[C@H]1C=CC[C@@H]1[C@H](c1ccc(OCc3ccccc3)cc1)N2
|
C14470294_decoy
|
MK14
|
Decoy
| 0
| -10.9545
| -5.95
| -3.19
| -6.315641
| 178,236
|
C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@H]3[C@H](C)/C=C/[C@H](O)C2CC2)C[C@H](O)C[C@@H]1O
|
C33938185_decoy
|
MK14
|
Decoy
| 0
| -8.51703
| -7.31
| -2.01
| -6.142796
| 165,917
|
Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)CSc3n[nH]c(NN=C4CCCCC4)n3)cc2)c(C)c1
|
C20836425_decoy
|
MK14
|
Decoy
| 0
| -8.13504
| -6.19
| -3.53
| -4.499421
| 181,931
|
CCCC[C@@H](CC)CNC(=O)c1ccccc1N1C(=O)N2CCC3=c4ccccc4=[NH+][C@H]3[C@@]2(C)C1=O
|
C63362462_decoy
|
MK14
|
Decoy
| 0
| -6.36535
| -5.72
| -3.71
| -4.50824
| 190,213
|
CC(C)[C@H](NC(=O)c1ccco1)C(=O)N[C@@H](C)c1ccc2[nH]c(=O)[nH]c2c1
|
C58323273_decoy
|
MK14
|
Decoy
| 0
| -4.81668
| -4.76
| -2.15
| -2.679244
| 190,704
|
CCN(CC)C(=O)CSc1nc(N2CC[NH+](CC(=O)N3CCCC3)CC2)c2c(C)c(C)sc2n1
|
C34759772_decoy
|
MK14
|
Decoy
| 0
| -9.06515
| -4.27
| -4.25
| -4.718677
| 181,393
|
C#CCOc1ccccc1[C@H]1Nc2cc(Cl)c(S(N)(=O)=O)cc2S(=O)(=O)N1
|
C59590028_decoy
|
MK14
|
Decoy
| 0
| -9.4141
| -5.6
| -3.49
| -4.582345
| 183,055
|
C[NH+](C)C1(CNC(=O)C(=O)Nc2ccc(C(=O)NC3CC3)cc2)CCCC1
|
C48752580_decoy
|
WEE1
|
Decoy
| 0
| -8.5435
| -8.15
| -1.1
| -7.951187
| 117,022
|
CC(C)[C@H](NC(=O)Cc1n[nH]c(=O)c2ccccc12)c1nc2ccccc2[nH]1
|
C07986166_decoy
|
MK14
|
Decoy
| 0
| -7.33574
| -8.28
| -2.27
| -7.248104
| 166,482
|
CN(C)c1ccc([C@@H](CNS(=O)(=O)c2ccc(Cl)s2)C2=c3ccccc3=[NH+]C2)cc1
|
C63237283_decoy
|
MK14
|
Decoy
| 0
| -7.90352
| -4.66
| -4.73
| -3.63728
| 171,014
|
CC[NH+](CC)CCCn1c(S[C@H](C)C(=O)Nc2ccccc2C(C)C)nc2ccccc2c1=O
|
C21604915_decoy
|
MK14
|
Decoy
| 0
| -6.63865
| -4.15
| -3.96
| -3.470584
| 165,238
|
COc1ccc([C@@H]2C[C@H](C(=O)NCCC3=c4ccccc4=[NH+]C3)N=[NH+]2)c(OC)c1
|
C63302950_decoy
|
CXCR4
|
Decoy
| 0
| -8.53906
| -7.41
| -0.77
| -7.33902
| 84,065
|
O=C(Nc1ccc(-c2nnc3n2CCCC3)cc1)c1cc(-c2ccco2)[nH]n1
|
C66856611_decoy
|
WEE1
|
Decoy
| 0
| -8.12928
| -10.14
| -3.44
| -7.633524
| 112,295
|
CC1=C(C(=O)Nc2ccccc2C)[C@@H](c2ccncc2)n2nc(SCc3ccccc3F)nc2N1
|
C09781233_decoy
|
WEE1
|
Decoy
| 0
| -8.27316
| -5.84
| -2.94
| -5.15551
| 115,895
|
COC(=O)c1ccc([C@@H]2c3c(-c4ccc(C)cc4)n[nH]c3C(=O)N2c2ccc(C(=O)[O-])cc2)cc1
|
C09679120_decoy
|
WEE1
|
Decoy
| 0
| -9.13906
| -4.87
| -1.89
| -5.492745
| 116,622
|
Cc1cc(Br)c2c(c1)[C@H](O)C(C[NH+]1CCCC1)(C[NH+]1CCCC1)CO2
|
C05541652_decoy
|
MK14
|
Decoy
| 0
| -7.05127
| -3.86
| -1.53
| -2.839753
| 160,423
|
Nc1ncc(S(=O)(=O)N[C@H]2CCCc3ccccc32)cn1
|
C51634170_decoy
|
WEE1
|
Decoy
| 0
| -7.85039
| -7.99
| -1.78
| -10.698757
| 112,591
|
CCCCOc1ccc2c(c1)[C@H]1C=CC[C@H]1[C@H](c1ccccc1OC)N2
|
C14546235_decoy
|
MK14
|
Decoy
| 0
| -8.88488
| -8.13
| -1.79
| -12.768189
| 185,244
|
COc1ccc([C@@H](C[NH2+]C[C@@H](O)COC(c2ccccc2)c2ccccc2)[NH+]2CCCC2)cc1
|
C22786979_decoy
|
MK14
|
Decoy
| 0
| -7.78199
| -6.18
| -1.66
| -4.515306
| 167,349
|
O=c1c2c3c(sc2n(Cc2ccc(Cl)cc2)c(=O)n1-c1ccc(Cl)cc1)CCC3
|
C02213602_decoy
|
MK14
|
Decoy
| 0
| -7.05879
| -4.81
| -1.34
| -2.977296
| 172,282
|
CCCN(CC(=O)Nc1ccccc1C)C(=O)CSc1nc(-c2ccc(Cl)cc2)n[nH]1
|
C22156559_decoy
|
MK14
|
Decoy
| 0
| -7.78886
| -6.72
| -2.36
| -5.093072
| 191,494
|
CC#CCN1C(=O)N[C@@](CCc2ccccc2)(C2CC[NH+](Cc3ccccc3-c3ccco3)CC2)C1=O
|
C11972133_decoy
|
MK14
|
Decoy
| 0
| -7.57932
| -5.46
| -4.16
| -3.906726
| 175,831
|
Cc1ccc([C@H](CNS(=O)(=O)c2ccc(Br)cc2)[NH+]2CCOCC2)o1
|
C10109476_decoy
|
MK14
|
Decoy
| 0
| -8.30874
| -6.5
| -3.74
| -4.896389
| 158,279
|
COc1cc([C@@H](C[NH3+])[NH+]2CCCC2)cc(Br)c1OC
|
C32089087_decoy
|
CXCR4
|
Decoy
| 0
| -9.16182
| -6.85
| -2.4
| -3.640652
| 84,998
|
C[C@H](C[NH2+]C[C@@H](O)COc1ccc(Cl)cc1Cl)[NH+](C)C
|
C44317124_decoy
|
CXCR4
|
Decoy
| 0
| -8.93397
| -5.94
| -1.25
| -8.449304
| 83,720
|
COc1ccc2c(c1)=C(CCNC(=O)C1CCN(S(=O)(=O)c3ccc(NC(C)=O)cc3)CC1)C[NH+]=2
|
C63280739_decoy
|
MK14
|
Decoy
| 0
| -8.5635
| -7.3
| -2.38
| -6.662651
| 163,266
|
O=C(Nc1cccc(S(=O)(=O)NC2=[NH+]CCC2)c1)[C@@H](Sc1ccccc1)c1ccccc1
|
C09245844_decoy
|
MK14
|
Decoy
| 0
| -9.48034
| -6.9
| -3.2
| -6.246613
| 178,973
|
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