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BDBM129901

E3L005406
Internal ID: BDB005406
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB005406/BDB005406.sdf
Basic Properties
Compound ID
E3L005406
Internal ID
BDB005406
Molecular formula
C28H24ClFN6O3
Molecular weight
546.990000
Exact mass
546.158245
XLogP
5.6606
TPSA
106.1600
HBA / HBD
7 / 0
Rotatable bonds
6
Heavy atoms / rings
39 / 5
Activity summary
IC50 unknown 0.18000000 nM
1 activity record(s) imported
InChIKey
UKGMHMLILGYNRY-UHFFFAOYSA-N
SMILES
COc1ncc(-c2nc3c(n2C(C)C)C(c2ccc(C#N)cc2C)N(c2cccc(Cl)c2F)C3=O)c(OC)n1
Aliases
BDBM129901 (preferred) 4-[5-(3-chloro-2-fluorophenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-4-yl]-3-methylbenzonitrile (source_name) BDBM129901 (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:BDBM129901 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM129901 Open - 10.7270/Q29P309G
PubChem CID86766969 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(C#N)cc2C)N(c2cccc(Cl)c2F)C3=O)c(OC)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB005406/BDB005406.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB005406/BDB005406.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB005406/BDB005406.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB005406/BDB005406.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB005406/BDB005406.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM129901 IC50 0.18 nM Very high DOI: 10.7270/Q29P309G 1