< Back to small molecule database

BDBM129808

E3L005316
Internal ID: BDB005316
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB005316/BDB005316.sdf
Basic Properties
Compound ID
E3L005316
Internal ID
BDB005316
Molecular formula
C28H22ClFN6O3
Molecular weight
544.974000
Exact mass
544.142594
XLogP
5.4963
TPSA
106.1600
HBA / HBD
7 / 0
Rotatable bonds
6
Heavy atoms / rings
39 / 6
Activity summary
IC50 unknown 32.00000000 nM
1 activity record(s) imported
InChIKey
JTNRNERLJWWBGB-UHFFFAOYSA-N
SMILES
COc1ncc(-c2nc3c(n2C2CCC2)C(c2ccc(C#N)cc2)N(c2ccc(F)c(Cl)c2)C3=O)c(OC)n1
Aliases
BDBM129808 (preferred) 4-[5-(3-chloro-4-fluorophenyl)-3-cyclobutyl-2-(2,4-dimethoxypyrimidin-5-yl)-6-oxo-4H-pyrrolo[3,4-d]imidazol-4-yl]benzonitrile (source_name) BDBM129808 (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:BDBM129808 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM129808 Open - 10.7270/Q29P309G
PubChem CID86766912 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ncc(-c2nc3c(n2C2CCC2)C(c2ccc(C#N)cc2)N(c2ccc(F)c(Cl)c2)C3=O)c(OC)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB005316/BDB005316.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB005316/BDB005316.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB005316/BDB005316.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB005316/BDB005316.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB005316/BDB005316.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM129808 IC50 32 nM High DOI: 10.7270/Q29P309G 1