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BDBM55768

E3L003008
Internal ID: BDB003008
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB003008/BDB003008.sdf
Basic Properties
Compound ID
E3L003008
Internal ID
BDB003008
Molecular formula
C28H37N2O3+
Molecular weight
449.615000
Exact mass
449.279869
XLogP
5.3572
TPSA
44.3400
HBA / HBD
3 / 0
Rotatable bonds
7
Heavy atoms / rings
33 / 4
Activity summary
IC50 unknown 29500.00000000 nM
2 activity record(s) imported
InChIKey
OHZBSGJYECCCNY-UHFFFAOYSA-N
SMILES
Cc1ccccc1OCc1n(CC(=O)OC2CC(C)CCC2C(C)C)c2ccccc2[n+]1C
Aliases
BDBM55768 (preferred) 2-[3-Methyl-2-[(2-methylphenoxy)methyl]benzimidazol-3-ium-1-yl]acetic acid (2-isopropyl-5-methyl-cyclohexyl) ester;chloride (source_name) BDBM55768 (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:BDBM55768 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM55768 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID3092516 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccccc1OCc1n(CC(=O)OC2CC(C)CCC2C(C)C)c2ccccc2[n+]1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003008/BDB003008.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003008/BDB003008.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003008/BDB003008.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003008/BDB003008.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003008/BDB003008.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM55768 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM55768 IC50 29500 nM Low DOI: 10.7270/Q2JS9NZB 1