< Back to small molecule database

BDBM50436041

E3L056074
Internal ID: BDB056074
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB056074/BDB056074.sdf
Basic Properties
Compound ID
E3L056074
Internal ID
BDB056074
Molecular formula
C22H24ClN3O2
Molecular weight
397.906000
Exact mass
397.155705
XLogP
4.2157
TPSA
66.8900
HBA / HBD
2 / 2
Rotatable bonds
5
Heavy atoms / rings
28 / 4
Activity summary
Ki unknown 2000.00000000 nM
4 activity record(s) imported
InChIKey
PYBNFOLOUUXRTM-UHFFFAOYSA-N
SMILES
O=C(NC1CCCCC1)C(Cc1ccccc1)n1c(=O)[nH]c2cc(Cl)ccc21
Aliases
BDBM50436041 (preferred) 2-(5-chloro-2-oxo-3H-benzimidazol-1-yl)-N-cyclohexyl-3-phenylpropanamide (source_name) BDBM50436041 (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:BDBM50436041 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50436041 Open - 10.1016/j.bmc.2012.06.020 PMID: 22789708
PubChem CID71722565 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(NC1CCCCC1)C(Cc1ccccc1)n1c(=O)[nH]c2cc(Cl)ccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056074/BDB056074.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056074/BDB056074.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056074/BDB056074.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056074/BDB056074.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056074/BDB056074.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50436041 Ki 16000 nM Low DOI: 10.1016/j.bmc.2012.06.020
PMID: 22789708 		1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50436041 Ki 5000 nM Low DOI: 10.1016/j.bmc.2012.06.020
PMID: 22789708 		1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50436041 Ki 2000 nM Low DOI: 10.1016/j.bmc.2012.06.020
PMID: 22789708 		1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50436041 Ki >60000 nM Low DOI: 10.1016/j.bmc.2012.06.020
PMID: 22789708 		1