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5-Cyclopropyl-1-phenyl-1H-pyrazole-4-carboxylic acid

E3L061215
Internal ID: BDB061215
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB061215/BDB061215.sdf
Basic Properties
Compound ID
E3L061215
Internal ID
BDB061215
Molecular formula
C13H12N2O2
Molecular weight
228.251000
Exact mass
228.089878
XLogP
2.4479
TPSA
55.1200
HBA / HBD
2 / 1
Rotatable bonds
3
Heavy atoms / rings
17 / 3
Activity summary
Kd unknown 1100000.00000000 nM
1 activity record(s) imported
InChIKey
GOFLYUKBUGVGJT-UHFFFAOYSA-N
SMILES
O=C(O)c1cnn(-c2ccccc2)c1C1CC1
Aliases
BDBM50575918 (preferred) 5-Cyclopropyl-1-phenyl-1H-pyrazole-4-carboxylic acid (source_name) BDBM50575918 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q14145 KEAP1;INRF2;KIAA0132;KLHL19
Kelch-like ECH-associated protein 1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50575918 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50575918 Open - 10.1021/acs.jmedchem.0c02094 PMID: 33818106
PubChem CID22267908 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)c1cnn(-c2ccccc2)c1C1CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061215/BDB061215.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061215/BDB061215.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061215/BDB061215.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061215/BDB061215.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061215/BDB061215.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50575918 Kd 1100000 nM Low DOI: 10.1021/acs.jmedchem.0c02094
PMID: 33818106 		1