| Compound ID | Name | Formula / MW | InChIKey | E3 | Target | Source | Docking structure |
|---|---|---|---|---|---|---|---|
|
E3L003481
BDB003481
|
BDBM77576
O=C1CCCc2c1sc(Nc1ccc(I)cc1F)c2C(=O)NOC[C@H](O)CO
|
C18H18FIN2O5S 520.320000 |
HJKKZLSRAWMTAA-SNVBAGLBSA-N | Q13233 | Mitogen-activated protein kinase kinase kinase 1 |
BindingDB, PubChem
BindingDB:BDBM77576; PubChem:CID147789839
|
Local ready
Direct docking supported
|
|
E3L003482
BDB003482
|
BDBM77585
O=C1CCCc2c1sc(Nc1ccc(I)cc1F)c2C(=O)NC[C@H](O)CO
|
C18H18FIN2O4S 504.321000 |
JCPSCKYXWRUXFE-JTQLQIEISA-N | Q13233 | Mitogen-activated protein kinase kinase kinase 1 |
BindingDB, PubChem
BindingDB:BDBM77585; PubChem:CID148031052
|
Local ready
Direct docking supported
|
|
E3L003483
BDB003483
|
BDBM77589
O=C1CCCc2c1sc(Nc1ccc(I)cc1F)c2C(=O)NC[C@@H](O)CO
|
C18H18FIN2O4S 504.321000 |
JCPSCKYXWRUXFE-SNVBAGLBSA-N | Q13233 | Mitogen-activated protein kinase kinase kinase 1 |
BindingDB, PubChem
BindingDB:BDBM77589; PubChem:CID148031053
|
Local ready
Direct docking supported
|
|
E3L003484
BDB003484
|
Magnolol
C=CCc1ccc(O)c(-c2cc(CC=C)ccc2O)c1
|
C18H18O2 266.340000 |
VVOAZFWZEDHOOU-UHFFFAOYSA-N | P37231 | Peroxisome proliferator-activated receptor gamma |
BindingDB, PubChem
BindingDB:BDBM78304; PubChem:CID72300
|
Local ready
Direct docking supported
|
|
E3L003485
BDB003485
|
BDBM78761
CCCCCc1ccc(OCCCC[n+]2cccc(C)c2)c(CCCCC)c1
|
C26H40NO+ 382.612000 |
NRVQIWQMLUFSOV-UHFFFAOYSA-N | O14727 | Apoptotic protease-activating factor 1 |
BindingDB, PubChem
BindingDB:BDBM78761; PubChem:CID3103107
|
Local ready
Direct docking supported
|
|
E3L003486
BDB003486
|
BDBM78821
CCOc1cc(/C=C/C(=O)Nc2ccc(C(=O)NCCN(CC)CC)cc2)ccc1OCC(C)C
|
C28H39N3O4 481.637000 |
XTKCDFBHEUHUSB-MHWRWJLKSA-N | O14727 | Apoptotic protease-activating factor 1 |
BindingDB, PubChem
BindingDB:BDBM78821; PubChem:CID5965108
|
Local ready
Direct docking supported
|
|
E3L003487
BDB003487
|
BDBM78825
Cc1ccc(-c2csc3nc4c5ccccc5c(NCCCN(C)C)nn4c(=O)c23)cc1
|
C25H25N5OS 443.576000 |
QOPHDNPCVKIJEJ-UHFFFAOYSA-N | O14727 | Apoptotic protease-activating factor 1 |
BindingDB, PubChem
BindingDB:BDBM78825; PubChem:CID2132539
|
Local ready
Direct docking supported
|
|
E3L003488
BDB003488
|
BDBM78857
COc1ccc(S(=O)(=O)N2CCN(c3ccc4nnc(-c5ccc(F)cc5)n4n3)CC2)cc1
|
C22H21FN6O3S 468.514000 |
OFTKNTOJNCGCOK-UHFFFAOYSA-N | O14727 | Apoptotic protease-activating factor 1 |
BindingDB, PubChem
BindingDB:BDBM78857; PubChem:CID5309784
|
Local ready
Direct docking supported
|
|
E3L003489
BDB003489
|
BDBM78891
NC1=NC[C@H](CC2CCCCC2)N1CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
|
C20H25F6N3 421.429000 |
SLUMMLFVNUPJEW-KRWDZBQOSA-N | O14727 | Apoptotic protease-activating factor 1 |
BindingDB, PubChem
BindingDB:BDBM78891; PubChem:CID16682602
|
Local ready
Direct docking supported
|
|
E3L003490
BDB003490
|
BDBM78905
COc1ccc(C[C@H]2CN3C(=NC[C@H]3Cc3ccccc3)N2CCNC(=O)c2ccc(C)c(Br)c2)cc1
|
C30H33BrN4O2 561.524000 |
HQCFZNPEJFNWGY-FTJBHMTQSA-N | O14727 | Apoptotic protease-activating factor 1 |
BindingDB, PubChem
BindingDB:BDBM78905; PubChem:CID16745333
|
Local ready
Direct docking supported
|
|
E3L003491
BDB003491
|
BDBM79000
[N]C([N])=NN=[C]c1ccc(O[C]c2ccccc2)c(O[C]c2ccccc2)c1
|
C22H13N4O2 365.372000 |
BZGUZHDUXMTQNM-UHFFFAOYSA-N | O14727 | Apoptotic protease-activating factor 1 |
BindingDB
BindingDB:BDBM79000
|
Local ready
Direct docking supported
|
|
E3L003492
BDB003492
|
BDBM79083
COc1ccc(-c2cc3c(=O)n(CC(=O)NCCCN4CCC(N5CCCCC5)CC4)nc(C)n3n2)cc1
|
C28H39N7O3 521.666000 |
FKZFFDBDALLXPR-UHFFFAOYSA-N | O15151, Q99728 | BRCA1-associated RING domain protein 1, Protein Mdm4 |
BindingDB, PubChem
BindingDB:BDBM79083; PubChem:CID20953769
|
Local ready
Direct docking supported
|
|
E3L003493
BDB003493
|
BDBM79132
COc1ccc(C(CNC(=O)c2ccc(S(=O)(=O)Nc3ccccc3F)cc2)N(C)C)cc1
|
C24H26FN3O4S 471.554000 |
HIMPFNJJIHUKMF-UHFFFAOYSA-N | O14727 | Apoptotic protease-activating factor 1 |
BindingDB, PubChem
BindingDB:BDBM79132; PubChem:CID24408806
|
Local ready
Direct docking supported
|
|
E3L003494
BDB003494
|
Flupentixol
OCCN1CCN(CC/C=C2/c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1
|
C23H25F3N2OS 434.527000 |
NJMYODHXAKYRHW-DVZOWYKESA-N | Q8TAF3 | WD repeat-containing protein 48 |
BindingDB, PubChem
BindingDB:BDBM79172; PubChem:CID5281881
|
Local ready
Direct docking supported
|
|
E3L003495
BDB003495
|
Trifluoperazine
CN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1
|
C21H24F3N3S 407.505000 |
ZEWQUBUPAILYHI-UHFFFAOYSA-N | Q8TAF3 | WD repeat-containing protein 48 |
BindingDB, PubChem
BindingDB:BDBM79181; PubChem:CID5566
|
Local ready
Direct docking supported
|
|
E3L003496
BDB003496
|
BDBM79182
C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)Cn3cc(CCCCCN)nn3)CC2)nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)[C@H]([C@@H](C)CC)n3cc(CCCCCN)nn3)CC2)n1
|
C64H112N18O7 1245.719000 |
BUGRCKLHWWFLLU-ZEFBZNNLSA-N | O14727 | Apoptotic protease-activating factor 1 |
BindingDB
BindingDB:BDBM79182
|
Local ready
Direct docking supported
|
|
E3L003497
BDB003497
|
BDBM79183
C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)[C@H]([C@@H](C)CC)n3cc(CCCCCN)nn3)CC2)nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)[C@H](CO)n3cc(CCCCCN)nn3)CC2)n1
|
C65H114N18O8 1275.745000 |
ISLQCPDWNVIMNH-XDTJBDHVSA-N | O14727 | Apoptotic protease-activating factor 1 |
BindingDB
BindingDB:BDBM79183
|
Local ready
Direct docking supported
|
|
E3L003498
BDB003498
|
BDBM79185
C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)Cn3cc(CCCCCN)nn3)CC2)nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)Cn3cc(CCCCCN)nn3)CC2)n1
|
C60H104N18O7 1189.611000 |
ABQNHAPFLYGJTR-UHFFFAOYSA-N | O14727 | Apoptotic protease-activating factor 1 |
BindingDB
BindingDB:BDBM79185
|
Local ready
Direct docking supported
|
|
E3L003499
BDB003499
|
BDBM79187
C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)Cn3cc(CCCCCN)nn3)CC2)nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)[C@@H]([C@H](C)O)n3cc(C)nn3)CC2)n1
|
C58H99N17O8 1162.541000 |
KOOMSIQCDFFRAA-PYQXBEMUSA-N | O14727 | Apoptotic protease-activating factor 1 |
BindingDB
BindingDB:BDBM79187
|
Local ready
Direct docking supported
|
|
E3L003500
BDB003500
|
BDBM79188
[C][C][C@H]([C])[C@@H](C(=O)[N][C][C][C][C][C][C][C][C][C][C]C(=O)N1[C][C]N(c2nc([N][C][C]O[C][C]O[C][C]O[C]C#C)nc(N3[C][C]N(C(=O)[C][C][C][C][C][C][C][C][C][C][N]C(=O)[C]n4cc([C][C][C][C][C][N])nn4)[C][C]3)n2)[C][C]1)n1cc([C][C][C][C]N=C([N])[N])nn1
|
C64H5N20O7 1165.877000 |
SLBMEJPJCVRCBK-OAHIBUCYSA-N | O14727 | Apoptotic protease-activating factor 1 |
BindingDB
BindingDB:BDBM79188
|
Local ready
Direct docking supported
|