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3-(1H-indol-3-yl)-2-methylpropanoic acid

E3L003740
Internal ID: BDB003740
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB003740/BDB003740.sdf
Basic Properties
Compound ID
E3L003740
Internal ID
BDB003740
Molecular formula
C12H13NO2
Molecular weight
203.241000
Exact mass
203.094629
XLogP
2.4311
TPSA
53.0900
HBA / HBD
1 / 2
Rotatable bonds
3
Heavy atoms / rings
15 / 2
Activity summary
EC50 unknown 2250.00000000 nM
4 activity record(s) imported
InChIKey
JDZNIWUNOASRIK-UHFFFAOYSA-N
SMILES
CC(Cc1c[nH]c2ccccc12)C(=O)O
Aliases
BDBM84003 (preferred) 3-(1H-indol-3-yl)-2-methylpropanoic acid (source_name) BDBM84003 (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:BDBM84003 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM84003 Open - 10.7270/Q29C6VXX; 10.7270/Q2SB447H; 10.7270/Q24F1PBG
PubChem CID2772042 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(Cc1c[nH]c2ccccc12)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003740/BDB003740.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003740/BDB003740.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003740/BDB003740.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003740/BDB003740.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003740/BDB003740.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM84003 EC50 8030 nM Low DOI: 10.7270/Q24F1PBG 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM84003 EC50 >100000 nM Low DOI: 10.7270/Q2SB447H 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM84003 EC50 2250 nM Low DOI: 10.7270/Q29C6VXX 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM84003 EC50 9480 nM Low DOI: 10.7270/Q24F1PBG 1