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BDBM215397

E3L009878
Internal ID: BDB009878
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB009878/BDB009878.sdf
Basic Properties
Compound ID
E3L009878
Internal ID
BDB009878
Molecular formula
C26H24F3N5O3
Molecular weight
511.504000
Exact mass
511.183124
XLogP
5.4776
TPSA
102.1600
HBA / HBD
6 / 2
Rotatable bonds
8
Heavy atoms / rings
37 / 5
Activity summary
IC50 unknown 339.00000000 nM
1 activity record(s) imported
InChIKey
BZUHHQFZBUDSIG-CQSZACIVSA-N
SMILES
COc1cccc(-c2nc3nc(C(=O)O)nc(N[C@H](C)C4CC4)c3n2Cc2ccc(C(F)(F)F)cc2)c1
Aliases
BDBM215397 (preferred) 6-{[(1r)-1-Cyclopropyl-ethyl]amino}-8-(3-methoxy-phenyl)-7-[4-(trifluoromethyl) benzyl]-7h-purine-2-carboxylic acid (source_name) BDBM215397 (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:BDBM215397 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM215397 Open - 10.7270/Q2RF5X1F
PubChem CID90320134 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cccc(-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/BDB009878/BDB009878.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB009878/BDB009878.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB009878/BDB009878.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB009878/BDB009878.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB009878/BDB009878.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM215397 IC50 339 nM Moderate DOI: 10.7270/Q2RF5X1F 1