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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
⌀ |
|---|---|---|---|---|---|---|---|---|---|
Cc1cccc(C)c1OC[C@@H](O)CNC(=O)NC[C@@H](c1ccsc1)[NH+](C)C
|
C67602449_decoy
|
MK14
|
Decoy
| 0
| -6.7404
| -6.3
| -4.96
| -3.514176
| 159,618
|
CNC(=O)c1c(NC(=O)/C(C#N)=C/c2cn(-c3ccccc3)nc2-c2ccccc2)sc2c1CCCC2
|
C39992732_decoy
|
MK14
|
Decoy
| 0
| -5.95388
| -5.82
| -2.86
| -3.532379
| 163,063
|
COc1c(C(=O)N2C[C@@H](C(=O)NCc3cc(C)ccc3C)C3(CC[NH2+]CC3)C2)csc1Cl
|
C39636621_decoy
|
MK14
|
Decoy
| 0
| -7.96517
| -4.91
| -1.7
| -3.773412
| 161,896
|
C=CCN1C(=O)[C@]2(C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCC[NH+](C)C)c2ccccc21
|
C09192936_decoy
|
MK14
|
Decoy
| 0
| -6.63051
| -5.61
| -1.09
| -4.756553
| 157,888
|
Cc1nc(/C=C/c2c(O)ccc3ccccc23)c(Cc2ccccc2)c(=O)n1Cc1ccccc1Cl
|
C16885819_decoy
|
MK14
|
Decoy
| 0
| -7.55656
| -8.13
| -2.9
| -6.342753
| 172,993
|
Cc1ccc2nc([C@H](C)NC(=O)[C@@H]3CN(C(=O)[C@H](Oc4ccccc4)C(C)C)CC34CC[NH2+]CC4)[nH]c2c1
|
C39695847_decoy
|
WEE1
|
Decoy
| 0
| -9.01755
| -9.5
| -3.53
| -9.178698
| 111,246
|
Cc1ccc(C)c(S(=O)(=O)NC[C@@H]2Oc3ccccc3N(C)C2=O)c1
|
C49739594_decoy
|
MK14
|
Decoy
| 0
| -5.6022
| -6.07
| -2.23
| -3.4349
| 171,341
|
CC(C)(C)c1ccc(-c2nnc(SCC(=O)N3CCN([C@H]4CCS(=O)(=O)C4)CC3)n2N)cc1
|
C22739360_decoy
|
MK14
|
Decoy
| 0
| -9.23815
| -5.78
| -1.59
| -4.812141
| 164,190
|
C[C@H]1CCCN(S(=O)(=O)c2ccc(NC(=O)C3=Cc4ccccc4OC3)cc2)C1
|
C18086041_decoy
|
MK14
|
Decoy
| 0
| -8.12758
| -6.54
| -4.13
| -4.486586
| 174,601
|
CCCN1CCC(Oc2nccc(Nc3cc(NC(=O)c4cccc(N5CCOCC5)c4)ccc3C)n2)CC1
|
CHEMBL361431_active
|
MK14
|
Active
| 1
| -10.7142
| -5.91
| -1.92
| -5.951952
| 157,654
|
COc1ccc(C)cc1NC(=O)N1CCC[C@H](c2nnc(C(=O)Nc3cccc(Cl)c3)s2)C1
|
C33113448_decoy
|
WEE1
|
Decoy
| 0
| -9.47164
| -8.96
| -2.65
| -7.869377
| 115,035
|
COCCn1nnnc1[C@H]([C@H]1C=c2cc3c(cc2=[NH+]C1=O)OCO3)N(Cc1ccco1)Cc1cccs1
|
C39711671_decoy
|
MK14
|
Decoy
| 0
| -8.2206
| -6.2
| -4.29
| -5.553067
| 162,860
|
CCOc1cc(S(=O)(=O)NC2CC(C)(C)[NH2+]C(C)(C)C2)c(OCC)cc1C
|
C04937426_decoy
|
MK14
|
Decoy
| 0
| -8.21642
| -4.45
| -2.77
| -4.788732
| 161,474
|
COC(=O)c1ccc([C@@H]2C(C(=O)OCc3ccccc3)=C(N)OC3=C2C(=O)CC(C)(C)C3)cc1
|
C02276041_decoy
|
MK14
|
Decoy
| 0
| -7.10984
| -3.68
| -2.72
| -3.065423
| 183,175
|
CC1=NN(c2ccc(Br)cc2)C(=O)/C1=C\c1c(O)n[nH]c1C
|
C13549005_decoy
|
MK14
|
Decoy
| 0
| -6.99205
| -6.97
| -0.12
| -3.925044
| 170,401
|
O=c1[nH]c2cc(Br)c([C@H](O)[C@H]3CCCCO3)cc2[nH]1
|
C52094937_decoy
|
WEE1
|
Decoy
| 0
| -7.19031
| -7.24
| -0.21
| -7.511618
| 112,687
|
C[NH+](C)CCN(C(=O)[C@H]1CCCCN1S(=O)(=O)c1cccs1)c1nc2c(F)cc(F)cc2s1
|
C36648082_decoy
|
MK14
|
Decoy
| 0
| -6.55892
| -4.49
| -3.6
| -3.406258
| 192,808
|
Cc1cccc(C(C)C)c1NC(=S)N(Cc1ccccn1)C1CC(C)(C)[NH2+]C(C)(C)C1
|
C59187985_decoy
|
MK14
|
Decoy
| 0
| -7.76689
| -4.02
| -1.3
| -3.50609
| 168,507
|
COc1cc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccc(C)c([N+](=O)[O-])c2)cc(OC)c1OC
|
C21257205_decoy
|
MK14
|
Decoy
| 0
| -6.52418
| -5.88
| -1.13
| -3.681635
| 176,083
|
O=c1c(-c2ccc(Cl)cc2)ccc2n1C[C@H]1C[C@@H]2CN(S(=O)(=O)c2ccccc2)C1
|
C04237132_decoy
|
MK14
|
Decoy
| 0
| -8.13869
| -5
| -4.13
| -3.021977
| 192,127
|
C[C@H]1C[C@@H](CC(=O)N[C@@H]2CCCc3[nH]c(=O)c(C(N)=O)cc32)CC(C)(C)C1
|
C67106413_decoy
|
MK14
|
Decoy
| 0
| -6.59713
| -4.87
| -1.82
| -3.027472
| 171,667
|
COc1cc(OC)cc(C(=O)NNS(=O)(=O)c2cc(Br)ccc2Br)c1
|
C16094811_decoy
|
WEE1
|
Decoy
| 0
| -9.23411
| -7.87
| -2.82
| -6.406399
| 112,970
|
O=S(=O)(c1ccc(F)c(F)c1)N1CCN(Cn2ncn(-c3cccc(Cl)c3)c2=S)CC1
|
C13073630_decoy
|
MK14
|
Decoy
| 0
| -8.17091
| -5.55
| -1.82
| -4.655217
| 189,345
|
Cc1cccc(OCCOc2ccc(Br)cc2/C=N\O)c1C
|
C11860518_decoy
|
MK14
|
Decoy
| 0
| -8.76305
| -5.15
| -1.94
| -4.276048
| 188,142
|
O=C(COC(=O)CSc1ncnc2c1oc1ccccc12)NCC(=O)Nc1ccc(F)c(F)c1
|
C19353365_decoy
|
MK14
|
Decoy
| 0
| -6.61508
| -6.96
| -1.26
| -4.872246
| 182,894
|
O=C(N[C@H]1C[C@@H]1c1ccccc1)[C@@H]1CN(C(=O)c2ccc(-c3ccccc3F)o2)CC12CC[NH2+]CC2
|
C39602499_decoy
|
MK14
|
Decoy
| 0
| -7.56028
| -5.46
| -3.33
| -4.850192
| 190,294
|
CC[C@]1(c2ccc(F)cc2)NC(=O)N(CC(=O)Nc2ccc(/N=N/c3ccccc3)cc2)C1=O
|
C21706214_decoy
|
MK14
|
Decoy
| 0
| -7.66087
| -6.88
| -3.6
| -5.326972
| 181,186
|
Cc1cc([C@@H](C#N)c2ccc(Cl)cc2)c(Cl)cc1NC(=O)c1cc([N+](=O)[O-])ccc1Cl
|
C59239829_decoy
|
MK14
|
Decoy
| 0
| -6.8526
| -6
| -2.58
| -3.691584
| 193,520
|
O=C(COc1ccc(Cl)cc1Br)NNC(=S)NC(=O)Cc1ccc(Cl)cc1
|
C14002286_decoy
|
MK14
|
Decoy
| 0
| -9.00253
| -3.87
| -3.37
| -3.780724
| 177,789
|
C=C(NNC(=O)c1cc(C)n(-c2ccc(F)cc2)c1C)c1ccc2c(c1)Nc1ccccc1S2
|
C03226725_decoy
|
WEE1
|
Decoy
| 0
| -8.76818
| -10.8
| -2.36
| -8.617271
| 114,255
|
Clc1ccc(OCc2c(Cl)cccc2Cl)c(C[NH2+]C[C@@H]2CCCO2)c1
|
C40743085_decoy
|
MK14
|
Decoy
| 0
| -9.00875
| -7.11
| -1.63
| -8.050961
| 167,255
|
CCc1ccc(C(=O)N2C[C@H](C(=O)N[C@@H](C)CCc3ccc(OC)cc3)C3(CC[NH2+]CC3)C2)cc1
|
C39675234_decoy
|
MK14
|
Decoy
| 0
| -8.83876
| -4.28
| -2.11
| -4.159877
| 190,151
|
COc1cc2c(c(OC)c1OC)CN1CCc3cc(O)c(O)cc3[C@@H]1C2
|
C31425338_decoy
|
MK14
|
Decoy
| 0
| -7.12785
| -4.76
| -1.18
| -3.320413
| 192,742
|
COc1ccc(Cl)cc1NS(=O)(=O)c1ccc(/C=C/c2onc(C)c2NC(C)=O)s1
|
C33306456_decoy
|
MK14
|
Decoy
| 0
| -9.09587
| -5.35
| -2.88
| -4.369728
| 181,599
|
COc1ccc(O[C@H](C)CNC(=O)[C@H]2CN(C(=O)c3ccc(Br)cc3)CC23CC[NH2+]CC3)cc1
|
C39665650_decoy
|
WEE1
|
Decoy
| 0
| -9.47408
| -8.24
| -1.84
| -8.407586
| 116,377
|
C[C@H](NC(=O)N(C)[C@H](C)c1cccc(O)c1)c1ccc(Cl)c(Cl)c1
|
C67582679_decoy
|
MK14
|
Decoy
| 0
| -6.20505
| -5.71
| -1.99
| -3.418361
| 165,820
|
CN(C)c1ccc([C@H](CNC(=O)c2ccc(Br)o2)[NH+]2CCc3ccccc3C2)cc1
|
C16914437_decoy
|
MK14
|
Decoy
| 0
| -7.01535
| -4.79
| -3.86
| -3.545916
| 170,985
|
COc1ccc([C@H](C(=O)NC2CCCCC2)N(C[C@H]2CCCO2)C(=O)[C@@H]2COc3ccccc3O2)cc1
|
C07059605_decoy
|
MK14
|
Decoy
| 0
| -5.82851
| -5.44
| -1.86
| -3.755445
| 164,227
|
C[C@H](NC(=O)[C@H]1CCCN(C(=O)c2ccccc2OC(F)F)C1)c1nc2ccccc2[nH]1
|
C46621350_decoy
|
WEE1
|
Decoy
| 0
| -8.18107
| -8.13
| -2.78
| -6.958002
| 113,141
|
C[C@@]1(c2ccc(OC(F)F)cc2)NC(=O)N(/N=C/c2cccc3ccccc23)C1=O
|
C03309444_decoy
|
MK14
|
Decoy
| 0
| -8.13316
| -5.67
| -0.84
| -4.291571
| 189,880
|
O=S(=O)(N[C@@H]1CCCC[C@@H]1[NH+]1CCN(Cc2ccc3c(c2)OCO3)CC1)c1ccc(Cl)cc1
|
C20441784_decoy
|
MK14
|
Decoy
| 0
| -8.05183
| -6.51
| -1.37
| -4.670501
| 163,788
|
C[C@@H]1CCN(C(=O)/C=C/c2ccc(N3CCCS3(=O)=O)cc2)c2ccccc2S1
|
C12850563_decoy
|
MK14
|
Decoy
| 0
| -8.48762
| -5.47
| -2.57
| -3.585521
| 192,137
|
N#CC1=C(N)Oc2cc(OC(=O)c3cccs3)ccc2[C@H]1c1cccc(F)c1
|
C38677954_decoy
|
MK14
|
Decoy
| 0
| -8.4142
| -5.98
| -1.3
| -4.772643
| 177,694
|
COc1ccccc1N1CCN(C[C@@H](O)c2c(C)[nH]c3ccccc23)CC1
|
C19946608_decoy
|
MK14
|
Decoy
| 0
| -8.04308
| -6.35
| -2.29
| -4.813845
| 180,235
|
N#Cc1c(N2C(=O)[C@H]3CC=C(Cl)C[C@H]3C2=O)sc2c1CCCCC2
|
C00862711_decoy
|
MK14
|
Decoy
| 0
| -6.43798
| -6.24
| -0.76
| -2.805136
| 174,212
|
Cc1ccc(-c2csc(SCC(=O)Nc3ccccc3N3CC[NH+](C4CCCCC4)CC3)n2)cc1
|
C59218814_decoy
|
WEE1
|
Decoy
| 0
| -9.21998
| -9.21
| -0.94
| -7.555035
| 112,039
|
C[C@@H]1[C@H](C)CCC[C@@H]1NC(=O)CSc1nnc(-c2cccs2)n1N
|
C04601304_decoy
|
MK14
|
Decoy
| 0
| -7.53301
| -6.46
| -1.8
| -6.960448
| 160,488
|
CC(C)OC(=O)c1ccccc1-c1ccc(/C=N\NC(=O)[C@@H](NC(=O)c2ccc(Cl)cc2)C(C)C)o1
|
C10042576_decoy
|
MK14
|
Decoy
| 0
| -6.88912
| -5.5
| -2.68
| -3.738517
| 180,827
|
Cc1ccc(C)c(NS(=O)(=O)c2ccc3c(c2)[C@H]2C=CC[C@H]2[C@H](c2cccc(OC4CSC4)c2)N3)c1
|
C59267064_decoy
|
MK14
|
Decoy
| 0
| -9.83523
| -6.54
| -1.34
| -5.69393
| 172,769
|
COc1ccc(/C=C/C(=O)NCc2cc[nH+]c(N3CCCC3)c2)cc1F
|
C30012536_decoy
|
CXCR4
|
Decoy
| 0
| -7.79389
| -8.19
| -2.76
| -7.002274
| 82,892
|
CC1(C)CN(CC(=O)Nc2c(N)cc(Cl)cc2Cl)CCO1
|
C36231834_decoy
|
MK14
|
Decoy
| 0
| -8.46405
| -5.46
| -1.13
| -5.117019
| 159,136
|
C[C@@H](NC(=O)N[C@@H]1CCS(=O)(=O)C1)c1ccc(Cl)s1
|
C47594715_decoy
|
MK14
|
Decoy
| 0
| -8.32291
| -6.11
| -1.96
| -6.97119
| 171,598
|
NC(=O)N1C(=O)[C@H]2[C@H](c3ccccc3)c3sc(=O)n(CC(=O)Nc4ccc(F)cc4)c3S[C@@H]2C1=O
|
C39884082_decoy
|
MK14
|
Decoy
| 0
| -7.45583
| -5.84
| -1.52
| -3.766561
| 192,014
|
C[C@@H]1[C@@H](C(N)=O)[C@@H](NC(=O)Cc2c[nH]c3ccccc23)S[C@@H]1C
|
C39161251_decoy
|
MK14
|
Decoy
| 0
| -8.07135
| -4.72
| -2.45
| -3.61207
| 176,538
|
C[C@@H]1CSC(N(C(=O)CCC2=c3ccccc3=[NH+]C2)c2ccc(Cl)cc2)=N1
|
C64691596_decoy
|
CXCR4
|
Decoy
| 0
| -8.93388
| -7.47
| -1.92
| -8.796169
| 83,930
|
CCOC(=O)c1c(NC(C)=O)sc2c(OCC(=O)Nc3cccc(F)c3)c(Br)ccc12
|
C33113659_decoy
|
MK14
|
Decoy
| 0
| -7.56919
| -4.79
| -2.03
| -3.705721
| 180,048
|
CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)NC[C@H](c2ccc(C)cc2)[NH+]2CCCC2)c1
|
C60239006_decoy
|
MK14
|
Decoy
| 0
| -8.5429
| -6.63
| -1.59
| -6.094108
| 163,816
|
CC1CCN(C2=C(NS(=O)(=O)c3ccc(Cl)cc3)C(=O)c3ccccc3C2=O)CC1
|
C08683467_decoy
|
MK14
|
Decoy
| 0
| -6.42747
| -5.18
| -2.03
| -3.008342
| 189,952
|
CCCC[C@H](CC)C[NH2+]Cc1cc(Br)c2c(c1)OCCO2
|
C37324796_decoy
|
MK14
|
Decoy
| 0
| -8.77864
| -4.01
| -1.75
| -3.799642
| 165,650
|
COc1ccc(S(=O)(=O)N[C@@H]2Nc3ccc(C(=O)NC4[NH+]=c5ccccc5=[NH+]4)cc3S2)cc1
|
C63280069_decoy
|
CXCR4
|
Decoy
| 0
| -9.02805
| -10.67
| -1.25
| -8.425064
| 82,716
|
CCN(Cc1ccc(Br)s1)C(=O)[C@@H](Br)C(C)C
|
C37828746_decoy
|
MK14
|
Decoy
| 0
| -7.83792
| -5.66
| -2.02
| -7.09852
| 174,704
|
O=C(NCc1cn2ccccc2n1)NC[C@H]1CCN(c2ccccc2)C1
|
C44950779_decoy
|
MK14
|
Decoy
| 0
| -7.29518
| -5.07
| -1.25
| -3.680401
| 166,291
|
COc1cccc2cc(-c3csc(NC(=O)Nc4cccs4)n3)oc12
|
C22479750_decoy
|
MK14
|
Decoy
| 0
| -8.28055
| -5.48
| -0.75
| -4.340465
| 187,242
|
CCc1cccc2c1=[NH+]CC=2C(=O)CS[C@H]1N=N[C@@H]([C@@H](C)[NH+](C)C)N1c1ccc(F)cc1
|
C39457974_decoy
|
CXCR4
|
Decoy
| 0
| -8.97941
| -8.81
| -1.79
| -7.735372
| 85,297
|
Cc1ccc2c(c1)=C[C@@H]([C@@H]([C@@H]1N=NNN1C(C)(C)C)[NH+](Cc1cccnc1)Cc1ccccc1Cl)C(=O)[NH+]=2
|
C39710310_decoy
|
MK14
|
Decoy
| 0
| -7.07469
| -4.72
| -3
| -3.395056
| 167,393
|
C/C(=N\NC(=O)C[NH+]1CCN(Cc2ccc(C)cc2)CC1)c1ccccc1O
|
C19682665_decoy
|
MK14
|
Decoy
| 0
| -8.32125
| -5.42
| -2.99
| -4.14149
| 191,050
|
C[C@@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)NNC(=O)CC23CC4CC(CC(C4)C2)C3)cc1
|
C15902305_decoy
|
WEE1
|
Decoy
| 0
| -9.74615
| -9.21
| -2.22
| -8.758899
| 113,320
|
CC(C)c1cccc(NC(=O)C(=O)N[C@H]2C[C@H]2c2cccc(F)c2)c1
|
C65627150_decoy
|
MK14
|
Decoy
| 0
| -7.59264
| -5.02
| -2.55
| -4.018715
| 177,915
|
N#CC1=C(N)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)CCC2)[C@@H]1c1cccc([N+](=O)[O-])c1
|
C25781939_decoy
|
WEE1
|
Decoy
| 0
| -5.88947
| -8.02
| -0.81
| -5.663242
| 113,275
|
CC1(C)OC[C@@H](CNC(=O)[C@@H]2CN(C(=O)COc3cccc(Cl)c3)CC23CC[NH2+]CC3)O1
|
C39659402_decoy
|
MK14
|
Decoy
| 0
| -7.02547
| -4.82
| -1.5
| -3.678124
| 168,594
|
O=C1[C@@H]2[C@@H](C(=O)N1Cc1ccccc1)[C@](CC1CCCCC1)(C(=O)[O-])[NH2+][C@H]2c1ccccc1O
|
C33624917_decoy
|
MK14
|
Decoy
| 0
| -6.67623
| -4.65
| -3.31
| -3.292941
| 192,205
|
COc1ccccc1[C@H]1Oc2ccccc2C2=C1[C@H](c1ccccc1)n1nnnc1N2
|
C28053351_decoy
|
MK14
|
Decoy
| 0
| -5.8132
| -6.89
| -2.08
| -3.431563
| 175,042
|
O=C1c2ccccc2C(=O)N1CSc1nnc(Nc2ccccc2F)s1
|
C06535838_decoy
|
MK14
|
Decoy
| 0
| -7.67912
| -5.37
| -1.2
| -3.743279
| 190,895
|
C[C@H](C(=O)NC12CC3CC(CC(C3)C1)C2)N1CCN([C@@H](C)C(=O)NC23CC4CC(CC(C4)C2)C3)CC1
|
C23468600_decoy
|
MK14
|
Decoy
| 0
| -8.60421
| -8.08
| -5.07
| -4.019284
| 183,719
|
Cc1ccc(Br)cc1NC(=O)N[C@H](C)C(=O)N1CCCC[C@H]1C
|
C67545063_decoy
|
MK14
|
Decoy
| 0
| -5.97142
| -1.88
| -1.57
| -2.434768
| 173,721
|
CCOc1ccc2sc(NC(=O)CSc3nc4cc(C)[nH]c4c(=O)n3[C@@H](C)CC)nc2c1
|
C67239246_decoy
|
MK14
|
Decoy
| 0
| -7.09661
| -5.69
| -2.24
| -4.374583
| 181,221
|
Cc1ccc(C(=O)NC2CC2)cc1Oc1cc(=O)n(C)c2c1cnn2-c1c(F)cccc1F
|
CHEMBL560730_active
|
MK14
|
Active
| 1
| -9.74437
| -5.95
| -0.08
| -5.478683
| 157,294
|
O=C(N[C@@H]1C[NH+]2CCC1CC2)[C@H]1CN(C(=O)[C@H]2CC=CCC2)CC12CC[NH2+]CC2
|
C39663274_decoy
|
CXCR4
|
Decoy
| 0
| -9.29059
| -8.95
| -3.28
| -4.149722
| 83,348
|
CC1(C)COCCN1C(=O)C1(/C(N)=N/O)CCCCCC1
|
C44785804_decoy
|
WEE1
|
Decoy
| 0
| -5.91409
| -5.12
| -2.75
| -4.732357
| 112,577
|
C=C1CCC[C@@]2(C)C[C@H]3OC(=O)[C@H](C[NH+]4CCc5cc(OC)c(OC)cc5[C@@H]4CCO)[C@H]3C[C@H]12
|
C43746354_decoy
|
MK14
|
Decoy
| 0
| -7.8275
| -5.69
| -2.25
| -3.881997
| 168,555
|
COC(=O)[C@H]1[NH+]=c2ccc(Cl)cc2=C1NC(=O)[C@H](C)[NH+]1CCN(c2cccc(OC)c2)[C@H](C)C1
|
C38609981_decoy
|
CXCR4
|
Decoy
| 0
| -9.56838
| -9.99
| -1.43
| -9.255664
| 82,790
|
O=C1C[C@H](c2ccco2)Cc2nc(Nc3nc(-c4ccccc4)c4ccccc4n3)ncc21
|
C09397266_decoy
|
MK14
|
Decoy
| 0
| -7.17501
| -7.42
| -1.77
| -4.475302
| 177,454
|
Cc1nc(C[NH+](C)Cc2csc(C[NH2+]C3CC3)n2)cs1
|
C52505670_decoy
|
CXCR4
|
Decoy
| 0
| -9.55505
| -5.92
| -1.72
| -7.734589
| 84,768
|
COc1ccccc1C[C@H](C)NC(=O)[C@H]1CN(C(=O)[C@H]2CC=CCC2)CC12CC[NH2+]CC2
|
C39686700_decoy
|
MK14
|
Decoy
| 0
| -7.03735
| -4.84
| -3.49
| -3.508537
| 192,502
|
CC(C)(C)OC(=O)N[C@@H](Cc1cc(Br)c(Cl)c(Br)c1O)C(=O)[O-]
|
C44319253_decoy
|
MK14
|
Decoy
| 0
| -6.83567
| -3.9
| -3.64
| -3.339402
| 186,246
|
CC1=C2[C@H](c3ccsc3)CC(=O)N[C@H]2N(C2[NH+]=c3ccccc3=[NH+]2)N1
|
C64450371_decoy
|
MK14
|
Decoy
| 0
| -7.14417
| -5.51
| -1.47
| -2.962294
| 161,265
|
CCC[C@@]1(C(=O)OCC)[NH2+][C@@H](c2ccccc2C)[C@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@@H]21
|
C12497938_decoy
|
MK14
|
Decoy
| 0
| -6.9458
| -4.81
| -3.2
| -3.471154
| 182,782
|
COC(=O)c1ccccc1NC(=O)N1CCc2[nH]c[nH+]c2[C@@H]1c1ccc(Br)cc1
|
C20720968_decoy
|
WEE1
|
Decoy
| 0
| -8.32232
| -5.16
| -2.83
| -5.955886
| 111,094
|
COc1ccc(N2C(=S)N(Cc3ccc(F)cc3)[C@H]3[C@H]4OC(=O)[C@H](C[C@H]4O)[C@H]32)cc1
|
C08253615_decoy
|
MK14
|
Decoy
| 0
| -6.1614
| -5.4
| -2.95
| -3.065832
| 174,577
|
Cc1ccc(-c2nc3ccc(N)cn3c2C[NH+]2CCC[C@@H](C(=O)[O-])C2)cc1
|
C36270474_decoy
|
MK14
|
Decoy
| 0
| -5.2649
| -5.29
| -1.61
| -2.828957
| 160,496
|
C[C@H]1C[C@@H](Sc2nnc(-c3c[nH]c4ccccc34)n2-c2ccc(Cl)cc2)C(=O)O1
|
C09877917_decoy
|
MK14
|
Decoy
| 0
| -5.8329
| -4.97
| -1.61
| -3.079375
| 174,587
|
COc1ccc2c(c1)CC[C@H]1[C@@H]2CC[C@@]2(C)[C@@H]([NH2+]CCCCCCN3C(=O)C=CC3=O)CC[C@@H]12
|
C03875240_decoy
|
MK14
|
Decoy
| 0
| -8.15837
| -5.72
| -2.03
| -5.134089
| 160,055
|
C=C(Nc1ccc(C(C)C)cc1)[C@@H]1C(=O)NC(=O)N(Cc2ccccc2)C1=O
|
C05833199_decoy
|
MK14
|
Decoy
| 0
| -7.42711
| -5.86
| -2.63
| -4.82647
| 165,730
|
CCc1cccc(CC)c1NC(=O)[C@H](CC)S[C@H]1[NH+]=c2cccnc2=[NH+]1
|
C63558176_decoy
|
CXCR4
|
Decoy
| 0
| -8.97139
| -8.28
| -3.83
| -4.430664
| 83,971
|
COc1cc(C(C)=O)ccc1O[C@H](C)C(=O)Nc1cccc(Cl)c1
|
C07200793_decoy
|
CXCR4
|
Decoy
| 0
| -8.90931
| -7.41
| -1.57
| -7.77031
| 84,395
|
CCOc1cccc([C@@H]2CC(c3cccc(OC)c3)=N[C@H](c3cccc(OC)c3)[NH2+]2)c1O
|
C09542547_decoy
|
MK14
|
Decoy
| 0
| -6.82076
| -5.21
| -2.52
| -4.318594
| 183,524
|
CCC(=O)N1CCc2ccc(OCc3nc(C(=O)N4CCSCC4)cs3)cc2[C@H]1c1ccc(F)cc1
|
C35860523_decoy
|
MK14
|
Decoy
| 0
| -8.37189
| -5.8
| -2.22
| -4.284077
| 189,300
|
CC[C@@H](Oc1ccc(-c2ccccc2)cc1)C(=O)NNC(=O)COc1ccc(Br)cc1C
|
C14768807_decoy
|
MK14
|
Decoy
| 0
| -8.95962
| -7.09
| -1.31
| -4.926498
| 186,035
|
CC[NH+](c1ccc(NC(=O)CN2C(=O)N[C@](C)(c3ccccn3)C2=O)cc1)C(C)C
|
C60379346_decoy
|
MK14
|
Decoy
| 0
| -6.31088
| -5.2
| -3.61
| -3.721596
| 181,769
|
O=C(COC(=O)c1ccc2c(c1)NC(=O)CS2)Nc1ccc(/N=N/c2ccccc2)cc1
|
C09448635_decoy
|
MK14
|
Decoy
| 0
| -7.98633
| -5.72
| -1.88
| -4.178526
| 187,178
|
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