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BDBM129899

E3L005404
Internal ID: BDB005404
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB005404/BDB005404.sdf
Basic Properties
Compound ID
E3L005404
Internal ID
BDB005404
Molecular formula
C25H25ClN8O4
Molecular weight
536.980000
Exact mass
536.168729
XLogP
2.3124
TPSA
143.1600
HBA / HBD
8 / 1
Rotatable bonds
5
Heavy atoms / rings
38 / 5
Activity summary
IC50 unknown 103.00000000 nM
1 activity record(s) imported
InChIKey
JFTRUOHAIVFOBK-UHFFFAOYSA-N
SMILES
COc1nc(N)ncc1-c1nc2c(n1C(C)C)C(c1ccc(Cl)cc1)N(c1cn(C)c(=O)n(C)c1=O)C2=O
Aliases
BDBM129899 (preferred) 5-[2-(2-amino-4-methoxypyrimidin-5-yl)-4-(4-chlorophenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-5-yl]-1,3-dimethylpyrimidine-2,4-dione (source_name) BDBM129899 (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:BDBM129899 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM129899 Open - 10.7270/Q29P309G
PubChem CID89720331 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1nc(N)ncc1-c1nc2c(n1C(C)C)C(c1ccc(Cl)cc1)N(c1cn(C)c(=O)n(C)c1=O)C2=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB005404/BDB005404.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB005404/BDB005404.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB005404/BDB005404.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB005404/BDB005404.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB005404/BDB005404.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM129899 IC50 103 nM Moderate DOI: 10.7270/Q29P309G 1