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BDBM215329

E3L009812
Internal ID: BDB009812
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB009812/BDB009812.sdf
Basic Properties
Compound ID
E3L009812
Internal ID
BDB009812
Molecular formula
C25H23ClFN5O2
Molecular weight
479.943000
Exact mass
479.152431
XLogP
5.5511
TPSA
92.9300
HBA / HBD
5 / 2
Rotatable bonds
7
Heavy atoms / rings
34 / 5
Activity summary
IC50 unknown 40.00000000 nM
1 activity record(s) imported
InChIKey
CPNCKDMYOHMPRX-CQSZACIVSA-N
SMILES
Cc1cc(-c2nc3nc(C(=O)O)nc(N[C@H](C)C4CC4)c3n2Cc2ccc(Cl)cc2)ccc1F
Aliases
BDBM215329 (preferred) 7-(4-Chloro-benzyl)-6-{[(1r)-1-cyclopropyl-ethyl]amino}-8-(4-fluoro-3-methylphenyl)-7h-purine-2-carboxylic acid (source_name) BDBM215329 (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:BDBM215329 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM215329 Open - 10.7270/Q2RF5X1F
PubChem CID90318744 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(-c2nc3nc(C(=O)O)nc(N[C@H](C)C4CC4)c3n2Cc2ccc(Cl)cc2)ccc1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB009812/BDB009812.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB009812/BDB009812.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB009812/BDB009812.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB009812/BDB009812.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB009812/BDB009812.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM215329 IC50 40 nM High DOI: 10.7270/Q2RF5X1F 1