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BDBM50449905

E3L056682
Internal ID: BDB056682
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB056682/BDB056682.sdf
Basic Properties
Compound ID
E3L056682
Internal ID
BDB056682
Molecular formula
C41H47Cl2N5O3
Molecular weight
728.765000
Exact mass
727.305596
XLogP
10.1154
TPSA
109.0500
HBA / HBD
5 / 3
Rotatable bonds
13
Heavy atoms / rings
51 / 5
Activity summary
Ki unknown 620.00000000 nM
1 activity record(s) imported
InChIKey
QPPPFYWKAIBCMJ-UHFFFAOYSA-N
SMILES
CCOc1cc(C(C)(C)C)ccc1C1=NC(c2ccc(Cl)cc2)C(c2ccc(Cl)cc2)N1C(=O)NCCCCCCC(=O)Nc1ccccc1N
Aliases
BDBM50449905 (preferred) N-[7-(2-aminoanilino)-7-oxoheptyl]-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dihydroimidazole-1-carboxamide (source_name) BDBM50449905 (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:BDBM50449905 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50449905 Open - 10.1021/acs.jmedchem.8b00664 PMID: 30045621
PubChem CID145949841 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)NCCCCCCC(=O)Nc1ccccc1N keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056682/BDB056682.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056682/BDB056682.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056682/BDB056682.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056682/BDB056682.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056682/BDB056682.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50449905 Ki 620 nM Moderate DOI: 10.1021/acs.jmedchem.8b00664
PMID: 30045621 		1