< Back to small molecule database

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

E3L044071
Internal ID: BDB044071
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB044071/BDB044071.sdf
Basic Properties
Compound ID
E3L044071
Internal ID
BDB044071
Molecular formula
C20H17N3
Molecular weight
299.377000
Exact mass
299.142248
XLogP
5.0472
TPSA
44.4700
HBA / HBD
1 / 2
Rotatable bonds
3
Heavy atoms / rings
23 / 4
Activity summary
IC50 unknown 990.00000000 nM
1 activity record(s) imported
InChIKey
GMNXEEJYFFLMRH-UHFFFAOYSA-N
SMILES
Cc1[nH]c(-c2ccccc2)c(-c2ccccc2)c1-c1ccn[nH]1
Aliases
BDBM50020714 (preferred) 5-(2-methyl-4,5-diphenyl-1H-pyrrol-3-yl)-1H-pyrazole (source_name) BDBM50020714 (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:BDBM50020714 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50020714 Open - 10.1016/j.ejmech.2014.05.082 PMID: 24934571
PubChem CID136607458 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-c1ccn[nH]1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044071/BDB044071.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044071/BDB044071.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044071/BDB044071.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044071/BDB044071.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044071/BDB044071.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50020714 IC50 990 nM Moderate DOI: 10.1016/j.ejmech.2014.05.082
PMID: 24934571 		1