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1,5-diphenyl-1H-pyrazole-3-carboxylic acid

E3L045472
Internal ID: BDB045472
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB045472/BDB045472.sdf
Basic Properties
Compound ID
E3L045472
Internal ID
BDB045472
Molecular formula
C16H12N2O2
Molecular weight
264.284000
Exact mass
264.089878
XLogP
3.2375
TPSA
55.1200
HBA / HBD
2 / 1
Rotatable bonds
3
Heavy atoms / rings
20 / 3
Activity summary
Ki > 25000.00000000 nM
1 activity record(s) imported
InChIKey
JJMZLVASVSISLC-UHFFFAOYSA-N
SMILES
O=C(O)c1cc(-c2ccccc2)n(-c2ccccc2)n1
Aliases
BDBM50080819 (preferred) 1,5-diphenyl-1H-pyrazole-3-carboxylic acid (source_name) BDBM50080819 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q00987 MDM2
E3 ubiquitin-protein ligase Mdm2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50080819 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50080819 Open - 10.1021/acs.jmedchem.5b01913 PMID: 26982372
PubChem CID869152 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)c1cc(-c2ccccc2)n(-c2ccccc2)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045472/BDB045472.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045472/BDB045472.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045472/BDB045472.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045472/BDB045472.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045472/BDB045472.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50080819 Ki >25000 nM Low DOI: 10.1021/acs.jmedchem.5b01913
PMID: 26982372 		1