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BDBM76780

E3L003478
Internal ID: BDB003478
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB003478/BDB003478.sdf
Basic Properties
Compound ID
E3L003478
Internal ID
BDB003478
Molecular formula
C22H29N3O2
Molecular weight
367.493000
Exact mass
367.225977
XLogP
5.0331
TPSA
48.3100
HBA / HBD
4 / 1
Rotatable bonds
9
Heavy atoms / rings
27 / 3
Activity summary
IC50 unknown 16700.00000000 nM
2 activity record(s) imported
InChIKey
ZUOWQBNCRQTFJD-UHFFFAOYSA-N
SMILES
CCC(COC)Oc1cc(NCc2ccccc2)c2ncn(C(C)C)c2c1
Aliases
BDBM76780 (preferred) Benzyl-[1-isopropyl-6-[1-(methoxymethyl)propoxy]benzimidazol-4-yl]amine (source_name) BDBM76780 (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:BDBM76780 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM76780 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID44143084 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC(COC)Oc1cc(NCc2ccccc2)c2ncn(C(C)C)c2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003478/BDB003478.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003478/BDB003478.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003478/BDB003478.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003478/BDB003478.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003478/BDB003478.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM76780 IC50 16700 nM Low DOI: 10.7270/Q2JS9NZB 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM76780 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1