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3-(2-methyl-4,5-diphenyl-1H-pyrrol-3-yl)-1,2-oxazole

E3L044083
Internal ID: BDB044083
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB044083/BDB044083.sdf
Basic Properties
Compound ID
E3L044083
Internal ID
BDB044083
Molecular formula
C20H16N2O
Molecular weight
300.361000
Exact mass
300.126263
XLogP
5.3121
TPSA
41.8200
HBA / HBD
2 / 1
Rotatable bonds
3
Heavy atoms / rings
23 / 4
Activity summary
IC50 unknown 940.00000000 nM
1 activity record(s) imported
InChIKey
BENCEUOHQDHYFG-UHFFFAOYSA-N
SMILES
Cc1[nH]c(-c2ccccc2)c(-c2ccccc2)c1-c1ccon1
Aliases
BDBM50020728 (preferred) 3-(2-methyl-4,5-diphenyl-1H-pyrrol-3-yl)-1,2-oxazole (source_name) BDBM50020728 (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:BDBM50020728 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50020728 Open - 10.1016/j.ejmech.2014.05.082 PMID: 24934571
PubChem CID136044102 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-c1ccon1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044083/BDB044083.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044083/BDB044083.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044083/BDB044083.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044083/BDB044083.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044083/BDB044083.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50020728 IC50 940 nM Moderate DOI: 10.1016/j.ejmech.2014.05.082
PMID: 24934571 		1