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BDBM50449895

E3L056672
Internal ID: BDB056672
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB056672/BDB056672.sdf
Basic Properties
Compound ID
E3L056672
Internal ID
BDB056672
Molecular formula
C40H51Cl2N5O4
Molecular weight
736.785000
Exact mass
735.331810
XLogP
8.8180
TPSA
97.7100
HBA / HBD
6 / 2
Rotatable bonds
13
Heavy atoms / rings
51 / 5
Activity summary
Ki unknown 290.00000000 nM
1 activity record(s) imported
InChIKey
KCNXPULEWIDILM-UHFFFAOYSA-N
SMILES
CCOc1cc(C(C)(C)C)ccc1C1=NC(c2ccc(Cl)cc2)C(c2ccc(Cl)cc2)N1C(=O)N1CCN(CCCCCCCC(=O)NO)CC1
Aliases
BDBM50449895 (preferred) 8-[4-[2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]-N-hydroxyoctanamide (source_name) BDBM50449895 (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:BDBM50449895 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50449895 Open - 10.1021/acs.jmedchem.8b00664 PMID: 30045621
PubChem CID145949513 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOc1cc(C(C)(C)C)ccc1C1=NC(c2ccc(Cl)cc2)C(c2ccc(Cl)cc2)N1C(=O)N1CCN(CCCCCCCC(=O)NO)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056672/BDB056672.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056672/BDB056672.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056672/BDB056672.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056672/BDB056672.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056672/BDB056672.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50449895 Ki 290 nM Moderate DOI: 10.1021/acs.jmedchem.8b00664
PMID: 30045621 		1