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BDBM50646

E3L002939
Internal ID: BDB002939
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB002939/BDB002939.sdf
Basic Properties
Compound ID
E3L002939
Internal ID
BDB002939
Molecular formula
C28H24N2O6
Molecular weight
484.508000
Exact mass
484.163436
XLogP
6.2544
TPSA
117.1200
HBA / HBD
6 / 4
Rotatable bonds
9
Heavy atoms / rings
36 / 4
Activity summary
IC50 unknown 26700.00000000 nM
2 activity record(s) imported
InChIKey
IQZIRNIZQHVBMB-UHFFFAOYSA-N
SMILES
COc1cc(-c2ccc(Nc3ccccc3C(=O)O)c(OC)c2)ccc1Nc1ccccc1C(=O)O
Aliases
BDBM50646 (preferred) 2,2'-((3,3'-Dimethoxy(1,1'-biphenyl)-4,4'-diyl)diimino)bis-benzoic acid (source_name) BDBM50646 (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:BDBM50646 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50646 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID72571 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(-c2ccc(Nc3ccccc3C(=O)O)c(OC)c2)ccc1Nc1ccccc1C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002939/BDB002939.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002939/BDB002939.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002939/BDB002939.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002939/BDB002939.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002939/BDB002939.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM50646 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM50646 IC50 26700 nM Low DOI: 10.7270/Q2JS9NZB 1