< Back to small molecule database

3-(1H-1,3-benzodiazol-1-yl)-2-methylpropanoic acid

E3L004002
Internal ID: BDB004002
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB004002/BDB004002.sdf
Basic Properties
Compound ID
E3L004002
Internal ID
BDB004002
Molecular formula
C11H12N2O2
Molecular weight
204.229000
Exact mass
204.089878
XLogP
1.7570
TPSA
55.1200
HBA / HBD
2 / 1
Rotatable bonds
3
Heavy atoms / rings
15 / 2
Activity summary
EC50 unknown 83200.00000000 nM
1 activity record(s) imported
InChIKey
NIIJKDXDTQPYOQ-UHFFFAOYSA-N
SMILES
CC(Cn1cnc2ccccc21)C(=O)O
Aliases
BDBM89499 (preferred) 3-(1H-1,3-benzodiazol-1-yl)-2-methylpropanoic acid (source_name) BDBM89499 (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:BDBM89499 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM89499 Open - 10.7270/Q24F1PBG
PubChem CID2911125 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(Cn1cnc2ccccc21)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB004002/BDB004002.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB004002/BDB004002.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB004002/BDB004002.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB004002/BDB004002.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB004002/BDB004002.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM89499 EC50 83200 nM Low DOI: 10.7270/Q24F1PBG 1