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BDBM129770

E3L005278
Internal ID: BDB005278
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB005278/BDB005278.sdf
Basic Properties
Compound ID
E3L005278
Internal ID
BDB005278
Molecular formula
C31H28Cl2N4O
Molecular weight
543.498000
Exact mass
542.164017
XLogP
8.2385
TPSA
61.9200
HBA / HBD
3 / 0
Rotatable bonds
5
Heavy atoms / rings
38 / 5
Activity summary
IC50 unknown 0.42000000 nM
1 activity record(s) imported
InChIKey
OQCSDKCPGCNGSE-UHFFFAOYSA-N
SMILES
CCc1ccc(C#N)cc1-c1nc2c(n1C(C)C)C(c1ccc(Cl)cc1C)N(c1cc(Cl)ccc1C)C2=O
Aliases
BDBM129770 (preferred) 3-[4-(4-chloro-2-methylphenyl)-5-(5-chloro-2-methylphenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-4-ethylbenzonitrile (source_name) BDBM129770 (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:BDBM129770 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM129770 Open - 10.7270/Q29P309G
PubChem CID71678770 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCc1ccc(C#N)cc1-c1nc2c(n1C(C)C)C(c1ccc(Cl)cc1C)N(c1cc(Cl)ccc1C)C2=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB005278/BDB005278.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB005278/BDB005278.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB005278/BDB005278.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB005278/BDB005278.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB005278/BDB005278.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM129770 IC50 0.42 nM Very high DOI: 10.7270/Q29P309G 1