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BDBM50020724

E3L044079
Internal ID: BDB044079
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB044079/BDB044079.sdf
Basic Properties
Compound ID
E3L044079
Internal ID
BDB044079
Molecular formula
C25H22N2O3
Molecular weight
398.462000
Exact mass
398.163043
XLogP
5.1891
TPSA
74.9500
HBA / HBD
3 / 2
Rotatable bonds
5
Heavy atoms / rings
30 / 4
Activity summary
IC50 unknown 550.00000000 nM
1 activity record(s) imported
InChIKey
QCNZXDXKYLMQEY-UHFFFAOYSA-N
SMILES
CCOC(=O)c1ccc(-c2c(C)[nH]c(-c3ccccc3)c2-c2ccccc2)[nH]c1=O
Aliases
BDBM50020724 (preferred) ethyl 6-(2-methyl-4,5-diphenyl-1H-pyrrol-3-yl)-2-oxo-1H-pyridine-3-carboxylate (source_name) BDBM50020724 (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:BDBM50020724 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50020724 Open - 10.1016/j.ejmech.2014.05.082 PMID: 24934571
PubChem CID90644884 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOC(=O)c1ccc(-c2c(C)[nH]c(-c3ccccc3)c2-c2ccccc2)[nH]c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044079/BDB044079.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044079/BDB044079.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044079/BDB044079.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044079/BDB044079.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044079/BDB044079.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50020724 IC50 550 nM Moderate DOI: 10.1016/j.ejmech.2014.05.082
PMID: 24934571 		1