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BDBM206852

E3L008409
Internal ID: BDB008409
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB008409/BDB008409.sdf
Basic Properties
Compound ID
E3L008409
Internal ID
BDB008409
Molecular formula
C29H28F6N6O3
Molecular weight
622.570000
Exact mass
622.212708
XLogP
6.8237
TPSA
105.4000
HBA / HBD
7 / 2
Rotatable bonds
9
Heavy atoms / rings
44 / 5
Activity summary
IC50 unknown 11.00000000 nM
1 activity record(s) imported
InChIKey
MDYMIWRMKQOBMI-OAHLLOKOSA-N
SMILES
C[C@@H](Nc1nc(C(=O)O)nc2nc(-c3cc(N(C)C)ccc3OC(F)(F)F)n(Cc3ccc(C(F)(F)F)cc3)c12)C1CCC1
Aliases
BDBM206852 (preferred) (R)-6-((1-cyclobutylethyl)amino)-8-(5-(dimethylamino)-2-(trifluoromethoxy)phenyl)-7-(4-(trifluoromethyl)benzyl)-7H-purine-2-carboxylic acid (source_name) BDBM206852 (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:BDBM206852 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM206852 Open - 10.7270/Q2RF5X1F
PubChem CID77847121 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(N(C)C)ccc3OC(F)(F)F)n(Cc3ccc(C(F)(F)F)cc3)c12)C1CCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008409/BDB008409.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008409/BDB008409.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008409/BDB008409.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008409/BDB008409.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008409/BDB008409.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM206852 IC50 11 nM High DOI: 10.7270/Q2RF5X1F 1