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BDBM50500856

E3L057984
Internal ID: BDB057984
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB057984/BDB057984.sdf
Basic Properties
Compound ID
E3L057984
Internal ID
BDB057984
Molecular formula
C36H35N3O5
Molecular weight
589.692000
Exact mass
589.257671
XLogP
7.9794
TPSA
102.6800
HBA / HBD
5 / 2
Rotatable bonds
11
Heavy atoms / rings
44 / 5
Activity summary
Ki unknown 2190.00000000 nM
1 activity record(s) imported
InChIKey
CLACLESTZWRFRK-UHFFFAOYSA-N
SMILES
CC(C)Oc1ccc(C(=O)Nc2c(C(=O)O)nn(-c3ccc(C(C)C)cc3)c2-c2ccc(OCc3ccccc3)cc2)cc1
Aliases
BDBM50500856 (preferred) 5-(4-Phenylmethoxyphenyl)-4-[(4-propan-2-yloxybenzoyl)amino]-1-(4-propan-2-ylphenyl)pyrazole-3-carboxylic acid (source_name) BDBM50500856 (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:BDBM50500856 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50500856 Open - 10.1021/acs.jmedchem.5b01913 PMID: 26982372
PubChem CID127046868 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)Oc1ccc(C(=O)Nc2c(C(=O)O)nn(-c3ccc(C(C)C)cc3)c2-c2ccc(OCc3ccccc3)cc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057984/BDB057984.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057984/BDB057984.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057984/BDB057984.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057984/BDB057984.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057984/BDB057984.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50500856 Ki 2190 nM Low DOI: 10.1021/acs.jmedchem.5b01913
PMID: 26982372 		1