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BDBM221457

E3L010111
Internal ID: BDB010111
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB010111/BDB010111.sdf
Basic Properties
Compound ID
E3L010111
Internal ID
BDB010111
Molecular formula
C29H28F3N5O2
Molecular weight
535.570000
Exact mass
535.219510
XLogP
6.3359
TPSA
84.1400
HBA / HBD
5 / 1
Rotatable bonds
6
Heavy atoms / rings
39 / 6
Activity summary
IC50 unknown 188.00000000 nM
1 activity record(s) imported
InChIKey
YJKYVHSYOAOEFI-JOCHJYFZSA-N
SMILES
Cc1cccc(-c2nc3nc(C(=O)O)nc(N4CCC[C@@H]4C4CCC4)c3n2Cc2ccc(C(F)(F)F)cc2)c1
Aliases
BDBM221457 (preferred) (R)-6-(2-cyclobutylpyrrolidin-1-yl)-8-(3-methylphenyl)-7-(4-(trifluoromethyl)benzyl)-7H-purine-2-carboxylic acid (source_name) BDBM221457 (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:BDBM221457 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM221457 Open - 10.7270/Q2RF5X1F
PubChem CID90318789 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cccc(-c2nc3nc(C(=O)O)nc(N4CCC[C@@H]4C4CCC4)c3n2Cc2ccc(C(F)(F)F)cc2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB010111/BDB010111.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB010111/BDB010111.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB010111/BDB010111.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB010111/BDB010111.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB010111/BDB010111.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM221457 IC50 188 nM Moderate DOI: 10.7270/Q2RF5X1F 1