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BDBM221239

E3L010106
Internal ID: BDB010106
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB010106/BDB010106.sdf
Basic Properties
Compound ID
E3L010106
Internal ID
BDB010106
Molecular formula
C28H30ClN5O3
Molecular weight
520.033000
Exact mass
519.203718
XLogP
5.5547
TPSA
113.1600
HBA / HBD
6 / 3
Rotatable bonds
10
Heavy atoms / rings
37 / 5
Activity summary
IC50 unknown 105.00000000 nM
1 activity record(s) imported
InChIKey
OUTOFKRCRTXTBS-JOCHJYFZSA-N
SMILES
Cc1cccc(-c2nc3nc(C(=O)O)nc(N[C@H](CCCO)C4CCC4)c3n2Cc2ccc(Cl)cc2)c1
Aliases
BDBM221239 (preferred) 7-(4-chlorobenzyl)-6-{[(1R)-1-cyclobutyl-4-hydroxybutyl]amino}-8-(3-methylphenyl)-7H-purine-2-carboxylic acid (source_name) BDBM221239 (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:BDBM221239 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM221239 Open - 10.7270/Q2RF5X1F
PubChem CID90318339 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cccc(-c2nc3nc(C(=O)O)nc(N[C@H](CCCO)C4CCC4)c3n2Cc2ccc(Cl)cc2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB010106/BDB010106.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB010106/BDB010106.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB010106/BDB010106.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB010106/BDB010106.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB010106/BDB010106.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM221239 IC50 105 nM Moderate DOI: 10.7270/Q2RF5X1F 1