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BDBM227738

E3L011097
Internal ID: BDB011097
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB011097/BDB011097.sdf
Basic Properties
Compound ID
E3L011097
Internal ID
BDB011097
Molecular formula
C26H26F3N5O2
Molecular weight
497.521000
Exact mass
497.203860
XLogP
5.8033
TPSA
84.1400
HBA / HBD
5 / 1
Rotatable bonds
8
Heavy atoms / rings
36 / 4
Activity summary
IC50 unknown 834.00000000 nM
1 activity record(s) imported
InChIKey
RSNGROLHVQESAP-UHFFFAOYSA-N
SMILES
CCCCN(C)c1nc(C(=O)O)nc2nc(-c3cccc(C)c3)n(Cc3ccc(C(F)(F)F)cc3)c12
Aliases
BDBM227738 (preferred) 6-[Butyl(methyl)amino]-8-(3-methylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid (source_name) BDBM227738 (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:BDBM227738 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM227738 Open - 10.7270/Q2RF5X1F
PubChem CID90318033 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCN(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/BDB011097/BDB011097.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB011097/BDB011097.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB011097/BDB011097.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB011097/BDB011097.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB011097/BDB011097.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM227738 IC50 834 nM Moderate DOI: 10.7270/Q2RF5X1F 1