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BDBM50436043

E3L056076
Internal ID: BDB056076
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB056076/BDB056076.sdf
Basic Properties
Compound ID
E3L056076
Internal ID
BDB056076
Molecular formula
C21H21BrClN3O2
Molecular weight
462.775000
Exact mass
461.050567
XLogP
4.7838
TPSA
66.8900
HBA / HBD
2 / 2
Rotatable bonds
4
Heavy atoms / rings
28 / 4
Activity summary
Ki unknown 54000.00000000 nM
1 activity record(s) imported
InChIKey
ZHFIILFNLGRLPW-UHFFFAOYSA-N
SMILES
O=C(NC1CCCCC1)C(c1ccc(Br)cc1)n1c(=O)[nH]c2cc(Cl)ccc21
Aliases
BDBM50436043 (preferred) 2-(4-bromophenyl)-2-(5-chloro-2-oxo-3H-benzimidazol-1-yl)-N-cyclohexylacetamide (source_name) BDBM50436043 (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:BDBM50436043 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50436043 Open - 10.1016/j.bmc.2012.06.020 PMID: 22789708
PubChem CID71722718 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(NC1CCCCC1)C(c1ccc(Br)cc1)n1c(=O)[nH]c2cc(Cl)ccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056076/BDB056076.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056076/BDB056076.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056076/BDB056076.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056076/BDB056076.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056076/BDB056076.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50436043 Ki 54000 nM Low DOI: 10.1016/j.bmc.2012.06.020
PMID: 22789708 		1