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BDBM50436044

E3L056077
Internal ID: BDB056077
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB056077/BDB056077.sdf
Basic Properties
Compound ID
E3L056077
Internal ID
BDB056077
Molecular formula
C20H22ClN3O2
Molecular weight
371.868000
Exact mass
371.140055
XLogP
3.6815
TPSA
66.8900
HBA / HBD
2 / 2
Rotatable bonds
4
Heavy atoms / rings
26 / 3
Activity summary
Ki unknown 43000.00000000 nM
1 activity record(s) imported
InChIKey
VLUXRHRHCFJTLC-UHFFFAOYSA-N
SMILES
CC(C)(C)NC(=O)C(Cc1ccccc1)n1c(=O)[nH]c2cc(Cl)ccc21
Aliases
BDBM50436044 (preferred) N-tert-butyl-2-(5-chloro-2-oxo-3H-benzimidazol-1-yl)-3-phenylpropanamide (source_name) BDBM50436044 (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:BDBM50436044 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50436044 Open - 10.1016/j.bmc.2012.06.020 PMID: 22789708
PubChem CID71722566 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(C)NC(=O)C(Cc1ccccc1)n1c(=O)[nH]c2cc(Cl)ccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056077/BDB056077.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056077/BDB056077.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056077/BDB056077.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056077/BDB056077.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056077/BDB056077.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50436044 Ki 43000 nM Low DOI: 10.1016/j.bmc.2012.06.020
PMID: 22789708 		1