< Back to small molecule database

BDBM210327

E3L008540
Internal ID: BDB008540
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB008540/BDB008540.sdf
Basic Properties
Compound ID
E3L008540
Internal ID
BDB008540
Molecular formula
C32H29F3N6O2
Molecular weight
586.618000
Exact mass
586.230409
XLogP
6.8449
TPSA
105.8200
HBA / HBD
6 / 2
Rotatable bonds
9
Heavy atoms / rings
43 / 6
Activity summary
IC50 unknown 37.00000000 nM
1 activity record(s) imported
InChIKey
NAFCPWWEWXNBRA-LJQANCHMSA-N
SMILES
C[C@@H](Nc1nc(C(=O)O)nc2nc(-c3cc(Cc4ccccc4)ccn3)n(Cc3ccc(C(F)(F)F)cc3)c12)C1CCC1
Aliases
BDBM210327 (preferred) (R)-8-(4-benzylpyridin-2-yl)-6-((1-cyclobutylethyl)amino)-7-(4-(trifluoromethyl)benzyl)-7H-purine-2-carboxylic acid (source_name) BDBM210327 (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:BDBM210327 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM210327 Open - 10.7270/Q2RF5X1F
PubChem CID77847286 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(-c3cc(Cc4ccccc4)ccn3)n(Cc3ccc(C(F)(F)F)cc3)c12)C1CCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008540/BDB008540.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008540/BDB008540.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008540/BDB008540.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008540/BDB008540.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008540/BDB008540.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM210327 IC50 37 nM High DOI: 10.7270/Q2RF5X1F 1