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BDBM129816

E3L005324
Internal ID: BDB005324
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB005324/BDB005324.sdf
Basic Properties
Compound ID
E3L005324
Internal ID
BDB005324
Molecular formula
C28H27ClN6O4
Molecular weight
547.015000
Exact mass
546.178231
XLogP
4.7487
TPSA
125.4600
HBA / HBD
7 / 1
Rotatable bonds
7
Heavy atoms / rings
39 / 5
Activity summary
IC50 unknown 1.31000000 nM
1 activity record(s) imported
InChIKey
KGXIGECSLXWHMJ-UHFFFAOYSA-N
SMILES
COc1ncc(-c2nc3c(n2C(C)C)C(c2ccc(Cl)cc2)N(c2ccc(C(N)=O)cc2C)C3=O)c(OC)n1
Aliases
BDBM129816 (preferred) 4-[4-(4-chlorophenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-5-yl]-3-methylbenzamide (source_name) BDBM129816 (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:BDBM129816 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM129816 Open - 10.7270/Q29P309G
PubChem CID86766917 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ncc(-c2nc3c(n2C(C)C)C(c2ccc(Cl)cc2)N(c2ccc(C(N)=O)cc2C)C3=O)c(OC)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB005324/BDB005324.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB005324/BDB005324.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB005324/BDB005324.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB005324/BDB005324.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB005324/BDB005324.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM129816 IC50 1.31 nM Very high DOI: 10.7270/Q29P309G 1