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BDBM220538

E3L010099
Internal ID: BDB010099
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB010099/BDB010099.sdf
Basic Properties
Compound ID
E3L010099
Internal ID
BDB010099
Molecular formula
C28H30F3N5O2
Molecular weight
525.575000
Exact mass
525.235160
XLogP
6.5835
TPSA
84.1400
HBA / HBD
5 / 1
Rotatable bonds
10
Heavy atoms / rings
38 / 4
Activity summary
IC50 unknown 681.00000000 nM
1 activity record(s) imported
InChIKey
SYXCOHLQTZTPCK-UHFFFAOYSA-N
SMILES
CCCCN(CCC)c1nc(C(=O)O)nc2nc(-c3cccc(C)c3)n(Cc3ccc(C(F)(F)F)cc3)c12
Aliases
BDBM220538 (preferred) 6-[Butyl(propyl)amino]-8-(3-methylphenyl)-7-[4-(trifluoromethyl)benzyl]-7h-purine-2-carboxylic acid (source_name) BDBM220538 (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:BDBM220538 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM220538 Open - 10.7270/Q2RF5X1F
PubChem CID90317728 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCN(CCC)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/BDB010099/BDB010099.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB010099/BDB010099.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB010099/BDB010099.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB010099/BDB010099.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB010099/BDB010099.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM220538 IC50 681 nM Moderate DOI: 10.7270/Q2RF5X1F 1