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BDBM213858

E3L008801
Internal ID: BDB008801
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB008801/BDB008801.sdf
Basic Properties
Compound ID
E3L008801
Internal ID
BDB008801
Molecular formula
C27H24F5N5O3
Molecular weight
561.511000
Exact mass
561.179931
XLogP
6.4605
TPSA
102.1600
HBA / HBD
6 / 2
Rotatable bonds
9
Heavy atoms / rings
40 / 5
Activity summary
IC50 unknown 52.00000000 nM
1 activity record(s) imported
InChIKey
TYCRYGFMBPJRJV-CQSZACIVSA-N
SMILES
C[C@@H](Nc1nc(C(=O)O)nc2nc(-c3ccc(OC(F)F)cc3)n(Cc3ccc(C(F)(F)F)cc3)c12)C1CCC1
Aliases
BDBM213858 (preferred) 6-{[(1r)-1-Cyclobutylethyl]amino}-8-[4-(difluoromethoxy)phenyl]-7-[4-(trifluoromethyl)benzyl]-7h-purine-2-carboxylic acid (source_name) BDBM213858 (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:BDBM213858 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM213858 Open - 10.7270/Q2RF5X1F
PubChem CID90324988 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(-c3ccc(OC(F)F)cc3)n(Cc3ccc(C(F)(F)F)cc3)c12)C1CCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008801/BDB008801.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008801/BDB008801.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008801/BDB008801.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008801/BDB008801.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008801/BDB008801.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM213858 IC50 52 nM High DOI: 10.7270/Q2RF5X1F 1