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2-methyl-3-(1H-pyrazol-1-yl)propanoic acid

E3L003994
Internal ID: BDB003994
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB003994/BDB003994.sdf
Basic Properties
Compound ID
E3L003994
Internal ID
BDB003994
Molecular formula
C7H10N2O2
Molecular weight
154.169000
Exact mass
154.074228
XLogP
0.6038
TPSA
55.1200
HBA / HBD
2 / 1
Rotatable bonds
3
Heavy atoms / rings
11 / 1
Activity summary
EC50 > 100000.00000000 nM
1 activity record(s) imported
InChIKey
FWIFKSTVTRTEQU-UHFFFAOYSA-N
SMILES
CC(Cn1cccn1)C(=O)O
Aliases
BDBM89491 (preferred) 2-methyl-3-(1H-pyrazol-1-yl)propanoic acid (source_name) BDBM89491 (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:BDBM89491 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM89491 Open - 10.7270/Q24F1PBG
PubChem CID6483897 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(Cn1cccn1)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003994/BDB003994.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003994/BDB003994.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003994/BDB003994.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003994/BDB003994.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003994/BDB003994.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM89491 EC50 >100000 nM Low DOI: 10.7270/Q24F1PBG 1