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BDBM129738

E3L005246
Internal ID: BDB005246
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB005246/BDB005246.sdf
Basic Properties
Compound ID
E3L005246
Internal ID
BDB005246
Molecular formula
C32H32Cl2N4O3
Molecular weight
591.539000
Exact mass
590.185146
XLogP
7.4491
TPSA
76.4600
HBA / HBD
4 / 1
Rotatable bonds
7
Heavy atoms / rings
41 / 5
Activity summary
IC50 unknown 0.07000000 nM
1 activity record(s) imported
InChIKey
PZKACSRRIGOWPK-UHFFFAOYSA-N
SMILES
COc1ccc(CNC(C)=O)cc1-c1nc2c(n1C(C)C)C(c1ccc(Cl)cc1C)N(c1cc(Cl)ccc1C)C2=O
Aliases
BDBM129738 (preferred) N-{3-[5-(5-Chloro-2-methyl-phenyl)-6-(4-chloro-2-methyl-phenyl)-1-isopropyl-4-oxo-1,4,5,6-tetrahydro-pyrrolo[3,4-d]imidazol-2-yl]-4-methoxy-benzyl}-acetamide (source_name) BDBM129738 (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:BDBM129738 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM129738 Open - 10.7270/Q29P309G
PubChem CID86707771 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(CNC(C)=O)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/BDB005246/BDB005246.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB005246/BDB005246.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB005246/BDB005246.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB005246/BDB005246.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB005246/BDB005246.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM129738 IC50 0.07 nM Very high DOI: 10.7270/Q29P309G 1