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BDBM221514

E3L010166
Internal ID: BDB010166
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB010166/BDB010166.sdf
Basic Properties
Compound ID
E3L010166
Internal ID
BDB010166
Molecular formula
C31H32F4N6O2
Molecular weight
596.629000
Exact mass
596.252287
XLogP
7.0628
TPSA
96.1700
HBA / HBD
6 / 2
Rotatable bonds
8
Heavy atoms / rings
43 / 6
Activity summary
IC50 unknown 6.55900000 nM
1 activity record(s) imported
InChIKey
MRPAFWOBMOAUGY-QFADGXAASA-N
SMILES
C[C@@H](Nc1nc(C(=O)O)nc2nc(N3CCCCC3c3ccccc3)n(Cc3ccc(C(F)(F)F)c(F)c3)c12)C1CCC1
Aliases
BDBM221514 (preferred) 6-{[(1r)-1-Cyclobutylethyl]amino}-7-[3-fluoro-4-(trifluoromethyl)benzyl]-8-[2-phenylpiperidin-1-yl)-7h-purine-2-carboxylic acid (enantiomer 2) (source_name) BDBM221514 (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:BDBM221514 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM221514 Open - 10.7270/Q2RF5X1F
PubChem CID90325073 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(N3CCCCC3c3ccccc3)n(Cc3ccc(C(F)(F)F)c(F)c3)c12)C1CCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB010166/BDB010166.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB010166/BDB010166.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB010166/BDB010166.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB010166/BDB010166.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB010166/BDB010166.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM221514 IC50 6.559 nM Very high DOI: 10.7270/Q2RF5X1F 1