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BDBM50500858

E3L057986
Internal ID: BDB057986
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB057986/BDB057986.sdf
Basic Properties
Compound ID
E3L057986
Internal ID
BDB057986
Molecular formula
C18H16N2O3
Molecular weight
308.337000
Exact mass
308.116092
XLogP
3.6362
TPSA
64.3500
HBA / HBD
3 / 1
Rotatable bonds
5
Heavy atoms / rings
23 / 3
Activity summary
Ki unknown 3260.00000000 nM
1 activity record(s) imported
InChIKey
QHXBYJRUEXSIEL-UHFFFAOYSA-N
SMILES
CCOc1ccc(-c2cc(C(=O)O)nn2-c2ccccc2)cc1
Aliases
BDBM50500858 (preferred) 5-(4-ethoxyphenyl)-1-phenyl-1H-pyrazole-3-carboxylic acid (source_name) BDBM50500858 (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:BDBM50500858 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50500858 Open - 10.1021/acs.jmedchem.5b01913 PMID: 26982372
PubChem CID2771353 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOc1ccc(-c2cc(C(=O)O)nn2-c2ccccc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057986/BDB057986.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057986/BDB057986.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057986/BDB057986.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057986/BDB057986.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057986/BDB057986.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50500858 Ki 3260 nM Low DOI: 10.1021/acs.jmedchem.5b01913
PMID: 26982372 		1