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BDBM50420279

E3L055536
Internal ID: BDB055536
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB055536/BDB055536.sdf
Basic Properties
Compound ID
E3L055536
Internal ID
BDB055536
Molecular formula
C32H24Cl2F3N3O3S
Molecular weight
658.529000
Exact mass
657.086753
XLogP
8.4750
TPSA
70.6700
HBA / HBD
5 / 2
Rotatable bonds
7
Heavy atoms / rings
44 / 5
Activity summary
Ki unknown 6700.00000000 nM
1 activity record(s) imported
InChIKey
GJOGVNKXCOLNRU-UHFFFAOYSA-N
SMILES
COC(=O)C(c1ccc(Cl)cc1)N1C(=O)c2ccc(NCc3ccc(C(F)(F)F)cc3)cc2NC(=S)C1c1ccc(Cl)cc1
Aliases
BDBM50420279 (preferred) BDBM50420279 (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:BDBM50420279 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50420279 Open - 10.1016/j.ejmech.2012.08.003 PMID: 22940704
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)C(c1ccc(Cl)cc1)N1C(=O)c2ccc(NCc3ccc(C(F)(F)F)cc3)cc2NC(=S)C1c1ccc(Cl)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055536/BDB055536.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055536/BDB055536.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055536/BDB055536.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055536/BDB055536.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055536/BDB055536.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50420279 Ki 6700 nM Low DOI: 10.1016/j.ejmech.2012.08.003
PMID: 22940704 		1