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3-(3,5-Dimethyl-1H-pyrazol-1-yl)-2-methylpropanoic acid

E3L003739
Internal ID: BDB003739
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB003739/BDB003739.sdf
Basic Properties
Compound ID
E3L003739
Internal ID
BDB003739
Molecular formula
C9H14N2O2
Molecular weight
182.223000
Exact mass
182.105528
XLogP
1.2206
TPSA
55.1200
HBA / HBD
2 / 1
Rotatable bonds
3
Heavy atoms / rings
13 / 1
Activity summary
EC50 unknown 10900.00000000 nM
2 activity record(s) imported
InChIKey
JQGMPUXUJVGEAE-UHFFFAOYSA-N
SMILES
Cc1cc(C)n(CC(C)C(=O)O)n1
Aliases
BDBM84002 (preferred) 3-(3,5-Dimethyl-1H-pyrazol-1-yl)-2-methylpropanoic acid (source_name) BDBM84002 (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:BDBM84002 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM84002 Open - 10.7270/Q29C6VXX; 10.7270/Q2SB447H
PubChem CID2758649 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(C)n(CC(C)C(=O)O)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003739/BDB003739.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003739/BDB003739.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003739/BDB003739.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003739/BDB003739.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003739/BDB003739.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM84002 EC50 10900 nM Low DOI: 10.7270/Q29C6VXX 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM84002 EC50 >100000 nM Low DOI: 10.7270/Q2SB447H 1