< Back to small molecule database

BDBM227742

E3L011101
Internal ID: BDB011101
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB011101/BDB011101.sdf
Basic Properties
Compound ID
E3L011101
Internal ID
BDB011101
Molecular formula
C27H28F3N5O2
Molecular weight
511.548000
Exact mass
511.219510
XLogP
6.1934
TPSA
84.1400
HBA / HBD
5 / 1
Rotatable bonds
9
Heavy atoms / rings
37 / 4
Activity summary
IC50 unknown 731.00000000 nM
1 activity record(s) imported
InChIKey
QFYWQZNCIYKUCM-UHFFFAOYSA-N
SMILES
CCCCCN(C)c1nc(C(=O)O)nc2nc(-c3cccc(C)c3)n(Cc3ccc(C(F)(F)F)cc3)c12
Aliases
BDBM227742 (preferred) 6-[Methyl(pentyl)amino]-8-(3-methylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid (source_name) BDBM227742 (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:BDBM227742 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM227742 Open - 10.7270/Q2RF5X1F
PubChem CID90318316 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCCN(C)c1nc(C(=O)O)nc2nc(-c3cccc(C)c3)n(Cc3ccc(C(F)(F)F)cc3)c12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB011101/BDB011101.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB011101/BDB011101.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB011101/BDB011101.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB011101/BDB011101.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB011101/BDB011101.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM227742 IC50 731 nM Moderate DOI: 10.7270/Q2RF5X1F 1