< Back to small molecule database

BDBM83914

E3L003652
Internal ID: BDB003652
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB003652/BDB003652.sdf
Basic Properties
Compound ID
E3L003652
Internal ID
BDB003652
Molecular formula
C26H24N4O2
Molecular weight
424.504000
Exact mass
424.189926
XLogP
4.7661
TPSA
68.5100
HBA / HBD
4 / 1
Rotatable bonds
8
Heavy atoms / rings
32 / 4
Activity summary
IC50 unknown 25200.00000000 nM
2 activity record(s) imported
InChIKey
QBEWYPHZLGJTHZ-UHFFFAOYSA-N
SMILES
COc1ccc(C=NNC(=O)CCn2cnc(-c3ccccc3)c2-c2ccccc2)cc1
Aliases
BDBM83914 (preferred) 3-(4,5-diphenylimidazol-1-yl)-N-[(4-methoxyphenyl)methylideneamino]propanamide (source_name) BDBM83914 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
O14727 APAF1;KIAA0413
Apoptotic protease-activating factor 1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM83914 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM83914 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID1539485 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(C=NNC(=O)CCn2cnc(-c3ccccc3)c2-c2ccccc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003652/BDB003652.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003652/BDB003652.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003652/BDB003652.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003652/BDB003652.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003652/BDB003652.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM83914 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM83914 IC50 25200 nM Low DOI: 10.7270/Q2JS9NZB 1