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BDBM50500865

E3L057993
Internal ID: BDB057993
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB057993/BDB057993.sdf
Basic Properties
Compound ID
E3L057993
Internal ID
BDB057993
Molecular formula
C31H25N3O5
Molecular weight
519.557000
Exact mass
519.179421
XLogP
6.6808
TPSA
102.6800
HBA / HBD
5 / 2
Rotatable bonds
9
Heavy atoms / rings
39 / 5
Activity summary
Ki unknown 1130.00000000 nM
1 activity record(s) imported
InChIKey
OMNHLSACIDVOIX-UHFFFAOYSA-N
SMILES
CCOc1ccc(-c2c(NC(=O)c3ccccc3)c(C(=O)O)nn2-c2ccc(Oc3ccccc3)cc2)cc1
Aliases
BDBM50500865 (preferred) 4-Benzamido-5-(4-ethoxyphenyl)-1-(4-phenoxyphenyl)pyrazole-3-carboxylic acid (source_name) BDBM50500865 (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:BDBM50500865 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50500865 Open - 10.1021/acs.jmedchem.5b01913 PMID: 26982372
PubChem CID127045713 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOc1ccc(-c2c(NC(=O)c3ccccc3)c(C(=O)O)nn2-c2ccc(Oc3ccccc3)cc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057993/BDB057993.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057993/BDB057993.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057993/BDB057993.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057993/BDB057993.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057993/BDB057993.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50500865 Ki 1130 nM Low DOI: 10.1021/acs.jmedchem.5b01913
PMID: 26982372 		1