< Back to small molecule database

BDBM227739

E3L011098
Internal ID: BDB011098
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB011098/BDB011098.sdf
Basic Properties
Compound ID
E3L011098
Internal ID
BDB011098
Molecular formula
C28H28F3N5O2
Molecular weight
523.559000
Exact mass
523.219510
XLogP
6.1918
TPSA
84.1400
HBA / HBD
5 / 1
Rotatable bonds
6
Heavy atoms / rings
38 / 5
Activity summary
IC50 unknown 723.00000000 nM
1 activity record(s) imported
InChIKey
FVZMIQVDOOOLTF-UHFFFAOYSA-N
SMILES
Cc1cccc(-c2nc3nc(C(=O)O)nc(N4CCCC4C(C)C)c3n2Cc2ccc(C(F)(F)F)cc2)c1
Aliases
BDBM227739 (preferred) 8-(3-Methylphenyl)-6-(2-propan-2-ylpyrrolidin-1-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid (source_name) BDBM227739 (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:BDBM227739 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM227739 Open - 10.7270/Q2RF5X1F
PubChem CID118558655 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cccc(-c2nc3nc(C(=O)O)nc(N4CCCC4C(C)C)c3n2Cc2ccc(C(F)(F)F)cc2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB011098/BDB011098.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB011098/BDB011098.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB011098/BDB011098.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB011098/BDB011098.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB011098/BDB011098.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM227739 IC50 723 nM Moderate DOI: 10.7270/Q2RF5X1F 1