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BDBM50436045

E3L056078
Internal ID: BDB056078
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB056078/BDB056078.sdf
Basic Properties
Compound ID
E3L056078
Internal ID
BDB056078
Molecular formula
C22H21ClF3N3O2
Molecular weight
451.876000
Exact mass
451.127439
XLogP
5.0401
TPSA
66.8900
HBA / HBD
2 / 2
Rotatable bonds
4
Heavy atoms / rings
31 / 4
Activity summary
Ki unknown 35000.00000000 nM
1 activity record(s) imported
InChIKey
XWCXPGGKTKSHBS-UHFFFAOYSA-N
SMILES
O=C(NC1CCCCC1)C(c1ccc(C(F)(F)F)cc1)n1c(=O)[nH]c2cc(Cl)ccc21
Aliases
BDBM50436045 (preferred) 2-(5-chloro-2-oxo-3H-benzimidazol-1-yl)-N-cyclohexyl-2-[4-(trifluoromethyl)phenyl]acetamide (source_name) BDBM50436045 (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:BDBM50436045 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50436045 Open - 10.1016/j.bmc.2012.06.020 PMID: 22789708
PubChem CID71722717 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(NC1CCCCC1)C(c1ccc(C(F)(F)F)cc1)n1c(=O)[nH]c2cc(Cl)ccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056078/BDB056078.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056078/BDB056078.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056078/BDB056078.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056078/BDB056078.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056078/BDB056078.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50436045 Ki 35000 nM Low DOI: 10.1016/j.bmc.2012.06.020
PMID: 22789708 		1