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BDBM6852

E3L000074
Internal ID: BDB000074
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB000074/BDB000074.sdf
Basic Properties
Compound ID
E3L000074
Internal ID
BDB000074
Molecular formula
C26H26ClN7O5
Molecular weight
551.991000
Exact mass
551.168395
XLogP
2.7388
TPSA
126.3700
HBA / HBD
8 / 0
Rotatable bonds
6
Heavy atoms / rings
39 / 5
Activity summary
IC50 unknown 43.00000000 nM
1 activity record(s) imported
InChIKey
SQGXSNGEAONPIY-UHFFFAOYSA-N
SMILES
COc1ncc(-c2nc3c(n2C(C)C)C(c2ccc(Cl)cc2)N(c2cn(C)c(=O)n(C)c2=O)C3=O)c(OC)n1
Aliases
BDBM6852 (preferred) 5-[4-(4-chlorophenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-5-yl]-1,3-dimethylpyrimidine-2,4-dione (source_name) BDBM6852 (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:BDBM6852 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM6852 Open - 10.7270/Q29P309G
PubChem CID89714852 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(c2cn(C)c(=O)n(C)c2=O)C3=O)c(OC)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000074/BDB000074.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000074/BDB000074.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000074/BDB000074.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000074/BDB000074.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000074/BDB000074.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM6852 IC50 43 nM High DOI: 10.7270/Q29P309G 1