< Back to small molecule database

BDBM50020723

E3L044078
Internal ID: BDB044078
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB044078/BDB044078.sdf
Basic Properties
Compound ID
E3L044078
Internal ID
BDB044078
Molecular formula
C23H17N3O
Molecular weight
351.409000
Exact mass
351.137162
XLogP
4.8841
TPSA
72.4400
HBA / HBD
2 / 2
Rotatable bonds
3
Heavy atoms / rings
27 / 4
Activity summary
IC50 unknown 570.00000000 nM
1 activity record(s) imported
InChIKey
XNNGIWMVYSKXIW-UHFFFAOYSA-N
SMILES
Cc1[nH]c(-c2ccccc2)c(-c2ccccc2)c1-c1ccc(C#N)c(=O)[nH]1
Aliases
BDBM50020723 (preferred) 6-(2-methyl-4,5-diphenyl-1H-pyrrol-3-yl)-2-oxo-1H-pyridine-3-carbonitrile (source_name) BDBM50020723 (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:BDBM50020723 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50020723 Open - 10.1016/j.ejmech.2014.05.082 PMID: 24934571
PubChem CID90644883 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1[nH]c(-c2ccccc2)c(-c2ccccc2)c1-c1ccc(C#N)c(=O)[nH]1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044078/BDB044078.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044078/BDB044078.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044078/BDB044078.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044078/BDB044078.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044078/BDB044078.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50020723 IC50 570 nM Moderate DOI: 10.1016/j.ejmech.2014.05.082
PMID: 24934571 		1