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BDBM215400

E3L009881
Internal ID: BDB009881
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB009881/BDB009881.sdf
Basic Properties
Compound ID
E3L009881
Internal ID
BDB009881
Molecular formula
C27H26F3N5O3
Molecular weight
525.531000
Exact mass
525.198774
XLogP
5.8677
TPSA
102.1600
HBA / HBD
6 / 2
Rotatable bonds
9
Heavy atoms / rings
38 / 5
Activity summary
IC50 unknown 304.00000000 nM
1 activity record(s) imported
InChIKey
PVLCKDWSZHYWEE-OAHLLOKOSA-N
SMILES
CCOc1cccc(-c2nc3nc(C(=O)O)nc(N[C@H](C)C4CC4)c3n2Cc2ccc(C(F)(F)F)cc2)c1
Aliases
BDBM215400 (preferred) 6-{[(1r)-1-Cyclopropyl-ethyl]amino}-8-(3-ethoxy-phenyl)-7-[4-(trifluoromethyl) benzyl]-7h-purine-2-carboxylic acid (source_name) BDBM215400 (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:BDBM215400 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM215400 Open - 10.7270/Q2RF5X1F
PubChem CID90319806 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOc1cccc(-c2nc3nc(C(=O)O)nc(N[C@H](C)C4CC4)c3n2Cc2ccc(C(F)(F)F)cc2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB009881/BDB009881.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB009881/BDB009881.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB009881/BDB009881.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB009881/BDB009881.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB009881/BDB009881.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM215400 IC50 304 nM Moderate DOI: 10.7270/Q2RF5X1F 1