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3-(2-Hydroxyanilino)-2-methylpropanoic acid

E3L003367
Internal ID: BDB003367
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB003367/BDB003367.sdf
Basic Properties
Compound ID
E3L003367
Internal ID
BDB003367
Molecular formula
C10H13NO3
Molecular weight
195.218000
Exact mass
195.089543
XLogP
1.5248
TPSA
69.5600
HBA / HBD
3 / 3
Rotatable bonds
4
Heavy atoms / rings
14 / 1
Activity summary
EC50 unknown 14000.00000000 nM
2 activity record(s) imported
InChIKey
VXPKXHGFYVGAPT-UHFFFAOYSA-N
SMILES
CC(CNc1ccccc1O)C(=O)O
Aliases
BDBM70892 (preferred) 3-(2-Hydroxyanilino)-2-methylpropanoic acid (source_name) BDBM70892 (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:BDBM70892 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM70892 Open - 10.7270/Q29C6VXX; 10.7270/Q2SB447H
PubChem CID3578348 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(CNc1ccccc1O)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003367/BDB003367.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003367/BDB003367.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003367/BDB003367.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003367/BDB003367.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003367/BDB003367.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM70892 EC50 14000 nM Low DOI: 10.7270/Q29C6VXX 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM70892 EC50 >100000 nM Low DOI: 10.7270/Q2SB447H 1