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BDBM221701

E3L010176
Internal ID: BDB010176
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB010176/BDB010176.sdf
Basic Properties
Compound ID
E3L010176
Internal ID
BDB010176
Molecular formula
C25H26F3N7O2
Molecular weight
513.524000
Exact mass
513.210008
XLogP
4.9946
TPSA
110.7500
HBA / HBD
6 / 2
Rotatable bonds
7
Heavy atoms / rings
37 / 5
Activity summary
IC50 unknown 292.00000000 nM
1 activity record(s) imported
InChIKey
DEVPRFUNLBUDBI-OAHLLOKOSA-N
SMILES
Cc1cc(C)n(-c2nc3nc(C(=O)O)nc(N[C@H](C)C4CCC4)c3n2Cc2ccc(C(F)(F)F)cc2)n1
Aliases
BDBM221701 (preferred) 6-{[(1r)-1-Cyclobutylethyl]amino} 8-(3,5-dimethyl-1h-pyrazol-1-yl)-7-[4-(trifluoromethyl)benzyl]-7h-purine-2-carboxylic acid (source_name) BDBM221701 (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:BDBM221701 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM221701 Open - 10.7270/Q2RF5X1F
PubChem CID90318115 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(C)n(-c2nc3nc(C(=O)O)nc(N[C@H](C)C4CCC4)c3n2Cc2ccc(C(F)(F)F)cc2)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB010176/BDB010176.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB010176/BDB010176.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB010176/BDB010176.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB010176/BDB010176.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB010176/BDB010176.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM221701 IC50 292 nM Moderate DOI: 10.7270/Q2RF5X1F 1