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BDBM50334341

E3L052964
Internal ID: BDB052964
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB052964/BDB052964.sdf
Basic Properties
Compound ID
E3L052964
Internal ID
BDB052964
Molecular formula
C21H27N3O
Molecular weight
337.467000
Exact mass
337.215412
XLogP
5.4082
TPSA
39.0800
HBA / HBD
3 / 1
Rotatable bonds
8
Heavy atoms / rings
25 / 3
Activity summary
IC50 unknown 13400.00000000 nM
2 activity record(s) imported
InChIKey
SRCISEGAWUDSBD-UHFFFAOYSA-N
SMILES
CCCCOc1cc(NCc2ccccc2)c2ncn(C(C)C)c2c1
Aliases
BDBM50334341 (preferred) N-benzyl-6-butoxy-1-isopropyl-1H-benzo[d]imidazol-4-amine (source_name) BDBM50334341 (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:BDBM50334341 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50334341 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID44143048 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCOc1cc(NCc2ccccc2)c2ncn(C(C)C)c2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052964/BDB052964.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052964/BDB052964.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052964/BDB052964.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052964/BDB052964.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052964/BDB052964.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM50334341 IC50 13400 nM Low DOI: 10.7270/Q2JS9NZB 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM50334341 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1