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2-Methyl-3-(2-methyl-benzoimidazol-1-yl)-propionic acid

E3L004005
Internal ID: BDB004005
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB004005/BDB004005.sdf
Basic Properties
Compound ID
E3L004005
Internal ID
BDB004005
Molecular formula
C12H14N2O2
Molecular weight
218.256000
Exact mass
218.105528
XLogP
2.0654
TPSA
55.1200
HBA / HBD
2 / 1
Rotatable bonds
3
Heavy atoms / rings
16 / 2
Activity summary
EC50 unknown 94100.00000000 nM
1 activity record(s) imported
InChIKey
NCUQGGHIAQQHRV-UHFFFAOYSA-N
SMILES
Cc1nc2ccccc2n1CC(C)C(=O)O
Aliases
BDBM89502 (preferred) 2-Methyl-3-(2-methyl-benzoimidazol-1-yl)-propionic acid (source_name) BDBM89502 (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:BDBM89502 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM89502 Open - 10.7270/Q24F1PBG
PubChem CID6484149 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1nc2ccccc2n1CC(C)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB004005/BDB004005.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB004005/BDB004005.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB004005/BDB004005.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB004005/BDB004005.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB004005/BDB004005.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM89502 EC50 94100 nM Low DOI: 10.7270/Q24F1PBG 1