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BDBM50020720

E3L044075
Internal ID: BDB044075
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB044075/BDB044075.sdf
Basic Properties
Compound ID
E3L044075
Internal ID
BDB044075
Molecular formula
C25H22N2O
Molecular weight
366.464000
Exact mass
366.173213
XLogP
6.2301
TPSA
45.7500
HBA / HBD
2 / 1
Rotatable bonds
4
Heavy atoms / rings
28 / 4
Activity summary
IC50 unknown 810.00000000 nM
1 activity record(s) imported
InChIKey
QDHXRBMEFDIFHB-UHFFFAOYSA-N
SMILES
CC(=O)c1ccc(-c2c(C)[nH]c(-c3ccccc3)c2-c2ccccc2)nc1C
Aliases
BDBM50020720 (preferred) 1-[2-methyl-6-(2-methyl-4,5-diphenyl-1H-pyrrol-3-yl)-3-pyridinyl]ethanone (source_name) BDBM50020720 (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:BDBM50020720 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50020720 Open - 10.1016/j.ejmech.2014.05.082 PMID: 24934571
PubChem CID90644880 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)c1ccc(-c2c(C)[nH]c(-c3ccccc3)c2-c2ccccc2)nc1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044075/BDB044075.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044075/BDB044075.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044075/BDB044075.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044075/BDB044075.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044075/BDB044075.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50020720 IC50 810 nM Moderate DOI: 10.1016/j.ejmech.2014.05.082
PMID: 24934571 		1