< Back to small molecule database

BDBM50500863

E3L057991
Internal ID: BDB057991
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB057991/BDB057991.sdf
Basic Properties
Compound ID
E3L057991
Internal ID
BDB057991
Molecular formula
C35H33N3O6
Molecular weight
591.664000
Exact mass
591.236936
XLogP
7.7156
TPSA
111.9100
HBA / HBD
6 / 2
Rotatable bonds
12
Heavy atoms / rings
44 / 5
Activity summary
Ki unknown 446.00000000 nM
1 activity record(s) imported
InChIKey
BRWCOCICLLQFLI-UHFFFAOYSA-N
SMILES
CCOc1ccc(-c2c(NC(=O)c3ccc(OCC(C)C)cc3)c(C(=O)O)nn2-c2ccc(Oc3ccccc3)cc2)cc1
Aliases
BDBM50500863 (preferred) 5-(4-Ethoxyphenyl)-4-[[4-(2-methylpropoxy)benzoyl]amino]-1-(4-phenoxyphenyl)pyrazole-3-carboxylic acid (source_name) BDBM50500863 (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:BDBM50500863 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50500863 Open - 10.1021/acs.jmedchem.5b01913 PMID: 26982372
PubChem CID127045716 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOc1ccc(-c2c(NC(=O)c3ccc(OCC(C)C)cc3)c(C(=O)O)nn2-c2ccc(Oc3ccccc3)cc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057991/BDB057991.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057991/BDB057991.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057991/BDB057991.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057991/BDB057991.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057991/BDB057991.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50500863 Ki 446 nM Moderate DOI: 10.1021/acs.jmedchem.5b01913
PMID: 26982372 		1