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BDBM50334339

E3L052963
Internal ID: BDB052963
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB052963/BDB052963.sdf
Basic Properties
Compound ID
E3L052963
Internal ID
BDB052963
Molecular formula
C23H32N4O
Molecular weight
380.536000
Exact mass
380.257612
XLogP
4.9483
TPSA
42.3200
HBA / HBD
4 / 1
Rotatable bonds
9
Heavy atoms / rings
28 / 3
Activity summary
IC50 unknown 7980.00000000 nM
2 activity record(s) imported
InChIKey
YHLSWJLBOMKEOE-UHFFFAOYSA-N
SMILES
CCC(CN(C)C)Oc1cc(NCc2ccccc2)c2ncn(C(C)C)c2c1
Aliases
BDBM50334339 (preferred) N-Benzyl-6-(1-(dimethylamino)butan-2-yloxy)-1-isopropyl-1H-benzo[d]imidazol-4-amine (source_name) BDBM50334339 (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:BDBM50334339 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50334339 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID44143056 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC(CN(C)C)Oc1cc(NCc2ccccc2)c2ncn(C(C)C)c2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052963/BDB052963.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052963/BDB052963.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052963/BDB052963.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052963/BDB052963.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052963/BDB052963.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM50334339 IC50 7980 nM Low DOI: 10.7270/Q2JS9NZB 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM50334339 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1