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BDBM129912

E3L005417
Internal ID: BDB005417
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB005417/BDB005417.sdf
Basic Properties
Compound ID
E3L005417
Internal ID
BDB005417
Molecular formula
C25H21Cl2FN6O2
Molecular weight
527.387000
Exact mass
526.108707
XLogP
5.7075
TPSA
99.1600
HBA / HBD
6 / 1
Rotatable bonds
5
Heavy atoms / rings
36 / 5
Activity summary
IC50 unknown 0.49000000 nM
1 activity record(s) imported
InChIKey
XCYXFLGIXMWOGQ-UHFFFAOYSA-N
SMILES
COc1nc(N)ncc1-c1nc2c(n1C(C)C)C(c1ccc(Cl)cc1)N(c1ccc(F)c(Cl)c1)C2=O
Aliases
BDBM129912 (preferred) 2-(2-amino-4-methoxypyrimidin-5-yl)-5-(3-chloro-4-fluorophenyl)-4-(4-chlorophenyl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one (source_name) BDBM129912 (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:BDBM129912 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM129912 Open - 10.7270/Q29P309G
PubChem CID71680108 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(c1ccc(F)c(Cl)c1)C2=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB005417/BDB005417.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB005417/BDB005417.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB005417/BDB005417.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB005417/BDB005417.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB005417/BDB005417.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM129912 IC50 0.49 nM Very high DOI: 10.7270/Q29P309G 1