< Back to small molecule database

BDBM218162

E3L009945
Internal ID: BDB009945
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB009945/BDB009945.sdf
Basic Properties
Compound ID
E3L009945
Internal ID
BDB009945
Molecular formula
C25H24ClN5O2
Molecular weight
461.953000
Exact mass
461.161853
XLogP
5.0274
TPSA
92.9300
HBA / HBD
5 / 2
Rotatable bonds
8
Heavy atoms / rings
33 / 5
Activity summary
IC50 unknown 28.00000000 nM
1 activity record(s) imported
InChIKey
VEIPAQPJILLOFQ-OAHLLOKOSA-N
SMILES
C[C@@H](Nc1nc(C(=O)O)nc2nc(Cc3ccccc3)n(Cc3ccc(Cl)cc3)c12)C1CC1
Aliases
BDBM218162 (preferred) 8-Benzyl-7-(4-chlorobenzyl)-6-{[(1r)-1-cyclopropyl-ethyl]amino}-7h-purine-2-carboxylic acid (source_name) BDBM218162 (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:BDBM218162 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM218162 Open - 10.7270/Q2RF5X1F
PubChem CID90325622 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H](Nc1nc(C(=O)O)nc2nc(Cc3ccccc3)n(Cc3ccc(Cl)cc3)c12)C1CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB009945/BDB009945.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB009945/BDB009945.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB009945/BDB009945.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB009945/BDB009945.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB009945/BDB009945.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM218162 IC50 28 nM High DOI: 10.7270/Q2RF5X1F 1