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BDBM129844

E3L005350
Internal ID: BDB005350
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB005350/BDB005350.sdf
Basic Properties
Compound ID
E3L005350
Internal ID
BDB005350
Molecular formula
C27H32ClN7O4
Molecular weight
554.051000
Exact mass
553.220430
XLogP
3.9406
TPSA
114.7100
HBA / HBD
7 / 1
Rotatable bonds
6
Heavy atoms / rings
39 / 5
Activity summary
IC50 unknown 3.44000000 nM
1 activity record(s) imported
InChIKey
KICKGPNYIUHOAY-UHFFFAOYSA-N
SMILES
CNC(=O)N1CCC(N2C(=O)c3nc(-c4cnc(OC)nc4OC)n(C(C)C)c3C2c2ccc(Cl)cc2)CC1
Aliases
BDBM129844 (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]-N-methylpiperidine-1-carboxamide (source_name) BDBM129844 (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:BDBM129844 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM129844 Open - 10.7270/Q29P309G
PubChem CID86766935 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)N1CCC(N2C(=O)c3nc(-c4cnc(OC)nc4OC)n(C(C)C)c3C2c2ccc(Cl)cc2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB005350/BDB005350.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB005350/BDB005350.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB005350/BDB005350.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB005350/BDB005350.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB005350/BDB005350.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM129844 IC50 3.44 nM Very high DOI: 10.7270/Q29P309G 1