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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
⌀ |
|---|---|---|---|---|---|---|---|---|---|
O=C(N/N=C/C1=c2ccccc2=[NH+]C1)[C@@H]1C[C@H](c2ccc(-c3ccccc3)cc2)[NH+]=N1
|
C39707961_decoy
|
CXCR4
|
Decoy
| 0
| -9.3973
| -10.53
| -4.66
| -10.257877
| 85,298
|
COc1ccc(OC)c(NC(=S)N(CCC2=c3cc(Cl)ccc3=[NH+][C@@H]2C)Cc2cccnc2)c1
|
C63655272_decoy
|
MK14
|
Decoy
| 0
| -7.64049
| -6.03
| -3.57
| -4.909351
| 164,570
|
COc1cccc(C(=O)C2=C(c3ccc(OC(C)C)c(OC)c3)NO[C@@]23C(=O)Nc2ccccc23)c1
|
C43732444_decoy
|
MK14
|
Decoy
| 0
| -6.9392
| -4.67
| -1.02
| -3.497856
| 191,165
|
C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1sc2c(c1C(N)=O)CCCC2
|
C02744805_decoy
|
MK14
|
Decoy
| 0
| -9.26078
| -5.24
| -1.79
| -4.964241
| 173,522
|
C#CCn1/c(=N/C(=O)C2CCC2)sc2cc3c(cc21)OCO3
|
C38875933_decoy
|
MK14
|
Decoy
| 0
| -6.25776
| -3.83
| -0.97
| -2.72493
| 188,500
|
CCCCOc1ccccc1C(=O)NC(=S)NNC(=O)COc1ccc(Cl)c(C)c1
|
C14032329_decoy
|
MK14
|
Decoy
| 0
| -8.03776
| -7.21
| -2.04
| -5.200592
| 179,632
|
Nc1nnc(SCC(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)s1
|
C12529390_decoy
|
MK14
|
Decoy
| 0
| -8.01835
| -6.2
| -2.34
| -4.424664
| 181,738
|
CC[C@H](C)SC1=NC(=O)[C@H]2C(=N1)NC1=C(C(=O)CCC1)[C@H]2c1ccc(N(C)C)cc1
|
C39361452_decoy
|
MK14
|
Decoy
| 0
| -6.79434
| -4.55
| -1.07
| -3.074471
| 174,761
|
Cc1ccc(-n2ncc(C(=O)Nc3ccc(Br)cc3F)c2C2CC[NH2+]CC2)cc1C
|
C20940882_decoy
|
WEE1
|
Decoy
| 0
| -8.96675
| -5.84
| -1.43
| -5.969413
| 111,467
|
Cc1cc(C)n(-c2nc(N(NC3CCCCC3)N(C)C)c3c4c(sc3n2)CCCC4)n1
|
C34786440_decoy
|
MK14
|
Decoy
| 0
| -6.78944
| -4.75
| -2.33
| -3.279654
| 177,398
|
CC(C)(C)c1cc(/C=N/NC(=O)c2ccc3[nH]cnc3c2)cc(C(C)(C)C)c1O
|
C28351864_decoy
|
MK14
|
Decoy
| 0
| -8.2395
| -5.15
| -2
| -3.965712
| 191,365
|
C[C@H]1CCc2c(sc3nc(CSc4nnc(-c5ccccc5)o4)[nH]c(=O)c23)C1
|
C03301393_decoy
|
MK14
|
Decoy
| 0
| -9.3311
| -5.42
| -1.13
| -4.735259
| 167,851
|
CCCO[C@@H]1CCCN(c2ccc3scnc3c2N)C1
|
C42421170_decoy
|
MK14
|
Decoy
| 0
| -7.54632
| -7.67
| -1.62
| -9.220421
| 184,145
|
C[C@@H]1[NH+]=c2ccc(C#N)cc2=C1CCNC(=O)[C@@H]1CN(C(=O)c2cccc(N(C)C)c2)CC12CC[NH2+]CC2
|
C39674761_decoy
|
MK14
|
Decoy
| 0
| -8.66627
| -6.15
| -3.78
| -4.313424
| 163,540
|
CCc1ccc(Cl)c(CC)c1NC(=O)CSc1nc(C)nc(C)c1C#N
|
C25060500_decoy
|
MK14
|
Decoy
| 0
| -8.8667
| -7.24
| -2.92
| -7.814247
| 173,837
|
CCOC(=O)C1=C(CSc2nc3sc4c(c3c(=O)n2C2CCCC2)CCCC4)NC(=O)NC1
|
C21259831_decoy
|
MK14
|
Decoy
| 0
| -8.09781
| -5.54
| -2.25
| -4.14608
| 188,089
|
CSc1nc2n(n1)C(N)=C(C#N)[C@@H](c1ccccc1)N2
|
C06757815_decoy
|
WEE1
|
Decoy
| 0
| -7.92707
| -7.81
| -2.38
| -7.195635
| 112,587
|
Cc1nc(C2([NH2+]Cc3cccc4ccccc34)CCCCCC2)no1
|
C63512102_decoy
|
MK14
|
Decoy
| 0
| -6.78672
| -6.82
| -1.7
| -3.780517
| 165,668
|
Cc1ccc([C@@H](C)NC(=O)COC(=O)c2ccc(S(=O)(=O)NC(C)(C)C)cc2)cc1C
|
C24804820_decoy
|
MK14
|
Decoy
| 0
| -6.41655
| -5.54
| -2.73
| -3.460263
| 191,498
|
CCOc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccc(OC(C)C)c(OCC)c2)cc1
|
C21248496_decoy
|
MK14
|
Decoy
| 0
| -8.527
| -4.91
| -1.88
| -5.278007
| 180,888
|
Cc1cc[nH+]c(N[C@@H](c2cccnc2)c2cc(C)sc2NC(=O)c2ccco2)c1
|
C38546994_decoy
|
WEE1
|
Decoy
| 0
| -9.56057
| -9.12
| -2.12
| -9.311711
| 113,019
|
CCN[C@@H](c1cc(Cl)cc(Cl)c1)c1nc2c(s1)CCC2
|
C41192116_decoy
|
MK14
|
Decoy
| 0
| -7.93058
| -4.83
| -0.51
| -3.517168
| 171,103
|
O=S(=O)(NC1CCCCC1)c1ccc2c(c1)[C@H]1C=CC[C@@H]1[C@@H](c1ccc(Cl)cc1)N2
|
C14464750_decoy
|
MK14
|
Decoy
| 0
| -7.34591
| -6.4
| -3.03
| -4.11957
| 169,185
|
COc1cc([C@H]2C(C#N)=C(N)Oc3c2c(C)nn3-c2ccccc2)c(Cl)c(Br)c1O
|
C01148530_decoy
|
WEE1
|
Decoy
| 0
| -7.08995
| -6.07
| -0.07
| -4.186773
| 111,322
|
CC(C)c1ccc(C[NH2+][C@@H]2CCCc3[nH]c(=O)ccc32)cc1
|
C67504221_decoy
|
MK14
|
Decoy
| 0
| -5.86111
| -5.59
| -1.13
| -3.500091
| 159,920
|
CC[C@@H](C(=O)Nc1cccc(Cl)c1)n1c(N)nnc1SCc1ccccc1Cl
|
C40173129_decoy
|
MK14
|
Decoy
| 0
| -9.2585
| -5.45
| -3.46
| -6.209815
| 193,310
|
N#C/C(=C\[C@H]1C(=O)N2C=CC=CC2=N[C@H]1Oc1ccccc1Cl)C1[NH+]=c2ccccc2=[NH+]1
|
C39747233_decoy
|
MK14
|
Decoy
| 0
| -6.39454
| -4.97
| -2.04
| -3.092159
| 158,151
|
CC1=C(C(=O)CN2C(=O)N[C@@H](CC3=c4ccccc4=[NH+]C3)C2=O)C[C@@H](C)N1c1ccc(F)cc1
|
C63187715_decoy
|
MK14
|
Decoy
| 0
| -8.52067
| -8.59
| -1.7
| -6.602037
| 165,309
|
O=S(=O)(Oc1ccccc1)[C@H]1CCC[C@@]2(CCC[C@H](F)C2)N1Br
|
C39525708_decoy
|
MK14
|
Decoy
| 0
| -7.76938
| -4.99
| -1.51
| -3.23316
| 173,211
|
O=C(C[C@H]1C(=O)NCC[NH+]1CCCc1ccccc1)NCc1cn2c(n1)SCC2
|
C11820088_decoy
|
MK14
|
Decoy
| 0
| -8.43278
| -5.07
| -2.7
| -4.068096
| 176,380
|
C[C@@H](NC(=O)Nc1cc(F)c(N(C)C)c(F)c1)c1cccc(S(N)(=O)=O)c1
|
C56723099_decoy
|
MK14
|
Decoy
| 0
| -8.09396
| -6.46
| -2.49
| -4.232675
| 180,213
|
CCOc1ccc2nc(S[C@@H](C(=O)Nc3ccc(S(N)(=O)=O)cc3)c3ccccc3)sc2c1
|
C09583592_decoy
|
MK14
|
Decoy
| 0
| -9.35078
| -5.84
| -2.93
| -4.38786
| 190,028
|
O=C(/N=C(/NCCC1=c2ccccc2=[NH+]C1)Nc1cccc(F)c1)c1ccc2c(c1)OCO2
|
C65329938_decoy
|
MK14
|
Decoy
| 0
| -8.32471
| -6.04
| -2.95
| -4.308088
| 190,270
|
Cc1cccc(N2C(SCC(=O)Nc3cc(C)ccc3C)=NN[C@H]2Cc2cc(=O)[nH]c(=O)[nH]2)c1
|
C39361703_decoy
|
MK14
|
Decoy
| 0
| -6.40463
| -6.56
| -3.19
| -4.102196
| 184,105
|
O=C(c1cc(O)c(O)c(O)c1)N(/C(=N/c1ccccc1)c1ccccc1)c1ccccc1
|
C33514886_decoy
|
MK14
|
Decoy
| 0
| -8.78461
| -5.79
| -2.29
| -5.119299
| 189,439
|
COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1cc(OC)c(OC)cc1Br
|
C00650061_decoy
|
MK14
|
Decoy
| 0
| -8.42202
| -4.1
| -1.26
| -3.685826
| 183,797
|
Cc1cccc(NC(=O)C(=O)NC[C@H](c2ccc3c(c2)OCO3)N2CCN(c3ccccc3F)CC2)c1
|
C38621037_decoy
|
WEE1
|
Decoy
| 0
| -9.42551
| -9.57
| -3.64
| -8.433567
| 114,839
|
C[C@H](NS(=O)(=O)c1ccc([C@@H](C)[NH3+])cc1)c1ccc(Cl)s1
|
C49147321_decoy
|
MK14
|
Decoy
| 0
| -9.15982
| -4.37
| -1.62
| -4.590199
| 160,252
|
CCSc1cccc(C(=O)/N=c2/sc3cc(S(N)(=O)=O)ccc3n2CCOC)c1
|
C09294494_decoy
|
MK14
|
Decoy
| 0
| -9.62312
| -4.74
| -1.8
| -5.179594
| 178,476
|
Nc1ccccc1C(=O)N/N=C/c1ccc(-c2ccc(Cl)cc2)o1
|
C00432217_decoy
|
MK14
|
Decoy
| 0
| -7.88247
| -5.25
| -0.48
| -3.865867
| 186,276
|
C[C@H]([NH3+])[C@H](c1ccccc1Br)N1CC[C@H]([NH+](C)C)C1
|
C62964103_decoy
|
CXCR4
|
Decoy
| 0
| -7.88048
| -7.59
| -3.24
| -10.377661
| 83,078
|
Cc1ccc(S(=O)(=O)Nc2cc3c(cc2[C@H](O)c2ccc(Cl)cc2)OCCO3)cc1
|
C04244677_decoy
|
MK14
|
Decoy
| 0
| -6.98862
| -6.74
| -4.5
| -3.622712
| 177,075
|
Cc1nn(-c2ccc(C(=O)OCCC(C)C)cc2)c2c1[C@@H](c1ccccc1F)C(C#N)=C(N)O2
|
C16856677_decoy
|
MK14
|
Decoy
| 0
| -7.38831
| -5.37
| -4.59
| -4.241785
| 183,185
|
CC(=O)NNC(=O)c1ccsc1NC(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1
|
C44453221_decoy
|
MK14
|
Decoy
| 0
| -9.54302
| -5.78
| -0.76
| -4.7031
| 181,802
|
C#CCOc1ccc([C@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)c2ccccc23)cc1
|
C19794414_decoy
|
MK14
|
Decoy
| 0
| -5.5919
| -6.21
| -1.46
| -3.182251
| 190,747
|
CCc1ccccc1NC(=O)N1CCC2(CC1)C(=O)N(CC(=O)NCCCOC)CN2c1ccccc1
|
C16613188_decoy
|
MK14
|
Decoy
| 0
| -7.40928
| -4.61
| -3.07
| -3.696995
| 182,892
|
O=C1C[C@H](c2cccs2)CC2=C1[C@H](c1ccc(Cl)s1)Nc1ccccc1N2
|
C00720501_decoy
|
MK14
|
Decoy
| 0
| -5.32328
| -4.74
| -1.07
| -2.514616
| 159,975
|
Cn1nc2nc(N3CCN(Cc4ccc(F)cc4)CC3)nc(-c3ccc(C(F)(F)F)cc3)c2c1N
|
C40386815_decoy
|
WEE1
|
Decoy
| 0
| -8.61655
| -9.83
| -2.06
| -7.921436
| 111,593
|
Cc1ccc(N2C(=O)c3cccc4c([N+](=O)[O-])ccc2c34)cc1
|
C05340379_decoy
|
MK14
|
Decoy
| 0
| -6.34231
| -8.86
| -1.72
| -9.453314
| 188,512
|
CCN(CC)c1ccc(/C=N/NC(=O)CSc2nc3ccccc3n2Cc2ccc(C)cc2)c(O)c1
|
C02073426_decoy
|
MK14
|
Decoy
| 0
| -8.52446
| -5.82
| -2.37
| -5.255689
| 180,473
|
CCN(C(=O)c1ccc2ccccc2c1)c1ccnc(N[C@@H](C)c2ccccc2)n1
|
CHEMBL1092974_active
|
MK14
|
Active
| 1
| -8.55202
| -7.38
| -1.12
| -5.627078
| 157,718
|
CCOc1cccc([C@H]2CC(c3ccc(CC)cc3)=N[C@H](c3ccc(C)cc3C)[NH2+]2)c1O
|
C04729980_decoy
|
MK14
|
Decoy
| 0
| -7.49178
| -4.88
| -3.9
| -3.669247
| 164,722
|
O=C(NC12CC3CC(CC(C3)C1)C2)[C@@H]1CCCN1C(=O)NCc1ccccc1
|
C04891911_decoy
|
WEE1
|
Decoy
| 0
| -7.45051
| -6.2
| -3.19
| -5.611825
| 116,657
|
N#CC1=C(N)N(Nc2ccccc2)C2=C(C(=O)CCC2)[C@@H]1c1ccc([N+](=O)[O-])cc1
|
C02542333_decoy
|
MK14
|
Decoy
| 0
| -5.88769
| -5.23
| -0.88
| -2.990086
| 181,701
|
COC(=O)c1cccc2c1N[C@H](c1cccc([N+](=O)[O-])c1)[C@@H]1CC=C[C@@H]21
|
C19892855_decoy
|
MK14
|
Decoy
| 0
| -5.95462
| -5.7
| -1.01
| -3.121191
| 188,388
|
Cc1ccc(Cn2c(C)c(/C=N\NC(=O)[C@@H](NC(=O)c3ccc(Cl)cc3)C(C)C)c3ccccc32)cc1
|
C09886467_decoy
|
MK14
|
Decoy
| 0
| -6.68251
| -5.21
| -4.13
| -3.601181
| 180,575
|
C[C@H]1C[C@H](Nc2ncnc3c2c(-c2ccccc2)cn3-c2ccc(Cl)cc2)CC(C)(C)C1
|
C02974922_decoy
|
MK14
|
Decoy
| 0
| -7.40043
| -0.46
| -5.28
| -2.06335
| 193,429
|
COc1ccc(OC)c(NC(=S)N(CCC2=c3ccccc3=[NH+][C@@H]2C)Cc2cccs2)c1
|
C63440196_decoy
|
MK14
|
Decoy
| 0
| -8.39526
| -5.21
| -3.62
| -5.276377
| 174,362
|
CCOc1ccc(-c2n[nH]c3c2[C@H](/C(C)=C/c2ccco2)C(C#N)=C(N)O3)cc1
|
C04897872_decoy
|
MK14
|
Decoy
| 0
| -5.1887
| -4.8
| -0.27
| -2.887272
| 190,014
|
C[C@H]1CCc2c(sc3nc([C@@H](C)[NH+]4CCN(CC(=O)NC(C)(C)C)CC4)[nH]c(=O)c23)C1
|
C24072233_decoy
|
MK14
|
Decoy
| 0
| -9.86806
| -6.47
| -2.04
| -5.940749
| 163,428
|
C[C@@H](NC(=O)C1(O)CCCC1)c1ncc(-c2cc(Cl)cc(F)c2-c2nnn(C)n2)cc1F
|
C40974806_decoy
|
MK14
|
Decoy
| 0
| -7.55226
| -7.09
| -0.96
| -4.359536
| 163,005
|
CCCOc1ccc([C@H](C[NH3+])N2CC[NH+](C)CC2)cc1OC
|
C32068909_decoy
|
CXCR4
|
Decoy
| 0
| -7.8991
| -6.73
| -2.41
| -8.174548
| 83,133
|
Cc1nnc(NCc2ccc(Br)cc2)c(C(N)=S)c1C
|
C48456481_decoy
|
MK14
|
Decoy
| 0
| -7.47995
| -4.58
| -1.29
| -3.385784
| 159,456
|
COC(=O)c1ccc([C@@H]2[NH2+][C@](Cc3ccc4ccccc4c3)(C(=O)[O-])[C@@H]3C(=O)N(CCO)C(=O)[C@H]32)cc1
|
C34367680_decoy
|
MK14
|
Decoy
| 0
| -6.62215
| -5.98
| -1.42
| -3.866253
| 191,986
|
CC(C)(C)c1cc(NC(=O)Nc2ccccc2)n(-c2cccc(CNC(=O)CN3CCCC3=O)c2)n1
|
CHEMBL1209407_active
|
MK14
|
Active
| 1
| -6.53058
| -4.88
| -3.56
| -3.69499
| 157,721
|
CCc1cc2c3c(c1)[C@@](C)(c1ccccc1)CC(C)(C)N3C(=O)[C@]21C(C#N)=C(N)OC2=C1C(=O)CCC2
|
C02231259_decoy
|
MK14
|
Decoy
| 0
| -6.71503
| -5.52
| -3
| -2.809181
| 172,726
|
C[C@H](c1nnc(SCc2cc(=O)oc3ccc4ccccc4c23)n1-c1ccc(Cl)cc1)[NH+](C)C
|
C03376286_decoy
|
MK14
|
Decoy
| 0
| -4.94809
| -5.51
| -1.44
| -3.220613
| 191,725
|
O=C(c1cncc(Br)c1)N1CCC(C2[NH+]=c3ccccc3=[NH+]2)CC1
|
C63767657_decoy
|
CXCR4
|
Decoy
| 0
| -8.82545
| -7.94
| -1.75
| -3.518358
| 83,628
|
O=C(CCCc1c(-c2ccccn2)[nH]c2ccccc12)Nc1ccccc1Sc1ccccc1
|
C39846603_decoy
|
MK14
|
Decoy
| 0
| -6.68339
| -3.94
| -4.31
| -3.141806
| 164,802
|
COCCOC(=O)C1=C(N)OC2=C(C(=O)Cc3ccccc32)[C@@]12C(=O)Nc1ccc(Br)cc12
|
C12656631_decoy
|
MK14
|
Decoy
| 0
| -5.99361
| -5.4
| -1.16
| -3.295435
| 191,976
|
COc1ccc(-c2nc(CSc3nc(C(F)(F)F)cc(=O)[nH]3)c(C)o2)cc1OC
|
C45924914_decoy
|
MK14
|
Decoy
| 0
| -8.20379
| -7.27
| -2.85
| -6.653052
| 191,565
|
FC(F)Oc1ccc(Br)cc1[C@H]1C[C@@H](c2ccc(Br)cc2)N=C2N=CNN21
|
C02919565_decoy
|
MK14
|
Decoy
| 0
| -9.33828
| -4.78
| -1.13
| -3.925139
| 173,060
|
C[C@H]1CCC[NH+](Cc2ccccc2CNC(=O)COc2ccc(C(N)=O)cc2)C1
|
C48311948_decoy
|
MK14
|
Decoy
| 0
| -7.28291
| -5.12
| -4.13
| -4.574453
| 159,592
|
CCOc1cccn2c(CC[NH3+])c(-c3ccc(F)cc3)nc12
|
C36222966_decoy
|
CXCR4
|
Decoy
| 0
| -7.31112
| -8.2
| -0.75
| -8.479725
| 85,401
|
CC(C)[C@@H](NC(=O)Cc1ccccc1)C(=O)Nc1nc(C2=c3ccccc3=[NH+]C2)cs1
|
C63806853_decoy
|
WEE1
|
Decoy
| 0
| -9.68062
| -9.41
| -3.6
| -8.562118
| 111,048
|
CN1C(=O)/C(=C\c2ccc(OC(=O)c3ccc(Cl)cc3Cl)cc2)SC1=S
|
C09310278_decoy
|
MK14
|
Decoy
| 0
| -8.43277
| -7.61
| -1.52
| -11.37115
| 179,388
|
COc1ccc(CN2C(=O)/C(=C/c3c(NC[C@H]4CCCO4)nc4ccccn4c3=O)SC2=S)cc1
|
C02328994_decoy
|
MK14
|
Decoy
| 0
| -8.82817
| -6.87
| -3.77
| -5.847607
| 164,231
|
NC(=O)CC1CCN(c2ccc(Br)cc2[N+](=O)[O-])CC1
|
C42252710_decoy
|
MK14
|
Decoy
| 0
| -4.59956
| -4.37
| -2.04
| -2.510548
| 191,099
|
CCOC(=O)c1c(C)[nH]c(/C=N/NC(=O)c2nc(Cl)c(Cl)c(N)c2Cl)c1C
|
C19328047_decoy
|
WEE1
|
Decoy
| 0
| -9.7134
| -7.18
| -0.6
| -10.322266
| 113,359
|
Cc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2ccc(N3CCCCC3)cc2)c2ccc(Cl)cc2)cc1
|
C22320805_decoy
|
MK14
|
Decoy
| 0
| -7.85719
| -6.73
| -3.19
| -4.254423
| 184,890
|
COCC(=O)Nc1nc2c(s1)C[C@@H]1[C@](C)(CO)[C@H](O)CC[C@@]1(C)[C@@H]2CC(=O)Nc1ccccc1
|
C03841107_decoy
|
MK14
|
Decoy
| 0
| -8.07556
| -5.28
| -3.17
| -4.798835
| 190,633
|
c1ccc(-c2ccc(-c3n[nH]cc3C[NH2+][C@H](Cn3cccn3)c3ccccc3)cc2)cc1
|
C12300124_decoy
|
MK14
|
Decoy
| 0
| -8.5086
| -5.92
| -1.35
| -5.746225
| 168,783
|
CC[C@@H](C)NC(=O)c1ccccc1N1C(=O)[C@@H]2CC3=c4ccccc4=[NH+][C@@H]3[C@H](c3ccc(C)cc3)N2C1=O
|
C63375442_decoy
|
MK14
|
Decoy
| 0
| -5.18458
| -5.87
| -2.98
| -3.178519
| 162,713
|
O=C1N(CC2CCCCC2)CCC[C@]1(O)C[NH2+]Cc1n[nH]c(-c2ccccc2)n1
|
C15062075_decoy
|
MK14
|
Decoy
| 0
| -6.2901
| -6.68
| -3.22
| -3.910278
| 190,330
|
CC[NH+]1CCC[C@@H]1CNC(=O)CCC1CC[NH+](CC2=Cc3cccc(OC)c3OC2)CC1
|
C11933804_decoy
|
MK14
|
Decoy
| 0
| -9.48359
| -5.03
| -4
| -4.774115
| 161,676
|
CC(C)[C@@H](NC(=O)CN1C(=O)N[C@@]2(CCCC[C@@H]2C)C1=O)c1ccc2c(c1)OCCCO2
|
C18350624_decoy
|
MK14
|
Decoy
| 0
| -6.14958
| 3.17
| -3.83
| -0.956311
| 182,639
|
Cc1ccc2c(Nc3ncnc(Nc4nc(C)c(C)s4)c3N)cccc2[nH+]1
|
C40783161_decoy
|
MK14
|
Decoy
| 0
| -8.07812
| -7.31
| -1.29
| -6.693932
| 165,410
|
C[NH+](Cc1ccc(Cl)cc1)[C@@H](C[NH3+])c1cc(Br)c(Br)o1
|
C50362047_decoy
|
CXCR4
|
Decoy
| 0
| -9.89705
| -7.04
| -2.09
| -11.451274
| 82,748
|
O=C1CCCN1CCCN(Cc1cc2cc3c(cc2[nH+]c1N1CCOCC1)CCC3)C(=O)c1cncs1
|
C12243963_decoy
|
MK14
|
Decoy
| 0
| -9.02793
| -5.39
| -5.15
| -4.242095
| 181,425
|
Nc1cc(=O)[nH]c(SCC(=O)NCCc2ccc(Cl)cc2Cl)n1
|
C12619845_decoy
|
MK14
|
Decoy
| 0
| -9.0056
| -6.36
| -0.58
| -5.932648
| 174,032
|
O=C(N[C@H](Cc1cccc2nccnc12)C(=O)[O-])OCC1c2ccccc2-c2ccccc21
|
C44321960_decoy
|
MK14
|
Decoy
| 0
| -6.89338
| -4.49
| -2.34
| -4.173969
| 177,867
|
CC(C)c1ccccc1Oc1c(C(F)(F)F)oc2c(C[NH+]3CCC[C@H](C)C3)c(O)ccc2c1=O
|
C08788716_decoy
|
MK14
|
Decoy
| 0
| -6.97321
| -5.34
| -1.81
| -3.647414
| 187,873
|
C[C@@H]1CCCCN1S(=O)(=O)c1ccc(N(C)C)c(N)c1
|
C20262885_decoy
|
MK14
|
Decoy
| 0
| -7.74475
| -5.93
| -1.22
| -4.018132
| 171,578
|
CC[C@@](C)(C(=O)NC1CCCCC1)N(Cc1cccs1)C(=O)CC1=c2ccccc2=[NH+]C1
|
C63617071_decoy
|
MK14
|
Decoy
| 0
| -5.86838
| -4.68
| -3.54
| -4.259788
| 174,365
|
COc1ccc([C@H]2[C@@H]3[NH+]=c4ccccc4=C3CCN2Cc2[nH]cc[nH+]2)c(F)c1
|
C64031791_decoy
|
CXCR4
|
Decoy
| 0
| -8.91918
| -7.16
| -2.1
| -7.706581
| 85,274
|
Cc1ccc(C(=O)Nc2ccc(N3CCC([NH+]4CCC([C@@H](O)c5ccccc5)CC4)CC3)cc2)c(C)c1
|
C12453581_decoy
|
WEE1
|
Decoy
| 0
| -9.32601
| -10.3
| -2.49
| -7.794262
| 111,458
|
Cc1nc2cc(N[C@@H](C)C(=O)Nc3sccc3C(N)=O)ccc2o1
|
C12810956_decoy
|
MK14
|
Decoy
| 0
| -7.11432
| -6.07
| -3.64
| -4.949486
| 182,428
|
CC[NH+]1CCC(NC(=O)C[NH+](Cc2ccc([C@H]3C[C@@H]3C)o2)C2CC2)CC1
|
C30970268_decoy
|
MK14
|
Decoy
| 0
| -8.13183
| -4.14
| -2.68
| -3.054999
| 160,528
|
C[C@H]1c2c(NCCC3=c4ccccc4=[NH+]C3)ncnc2S[C@H]1C(=O)N[C@@H]1CCOC(C)(C)C1
|
C64002344_decoy
|
WEE1
|
Decoy
| 0
| -10.3918
| -9.69
| -1.23
| -10.638889
| 111,195
|
O=C(/C=C/c1cccs1)NC(=S)NNC(=O)COc1ccc(Cl)cc1
|
C06527083_decoy
|
MK14
|
Decoy
| 0
| -7.21554
| -6.39
| -2.97
| -4.103946
| 159,635
|
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