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BDBM129817

E3L005325
Internal ID: BDB005325
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB005325/BDB005325.sdf
Basic Properties
Compound ID
E3L005325
Internal ID
BDB005325
Molecular formula
C25H20Cl2FN5O3
Molecular weight
528.371000
Exact mass
527.092723
XLogP
5.4186
TPSA
93.1100
HBA / HBD
5 / 1
Rotatable bonds
5
Heavy atoms / rings
36 / 5
Activity summary
IC50 unknown 0.62000000 nM
1 activity record(s) imported
InChIKey
DFCWPSYEMDMWTP-UHFFFAOYSA-N
SMILES
COc1c[nH]c(=O)nc1-c1nc2c(n1C(C)C)C(c1ccc(Cl)cc1)N(c1cccc(Cl)c1F)C2=O
Aliases
BDBM129817 (preferred) 5-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-2-(5-methoxy-2-oxo-1H-pyrimidin-6-yl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one (source_name) BDBM129817 (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:BDBM129817 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM129817 Open - 10.7270/Q29P309G
PubChem CID89714786 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1c[nH]c(=O)nc1-c1nc2c(n1C(C)C)C(c1ccc(Cl)cc1)N(c1cccc(Cl)c1F)C2=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB005325/BDB005325.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB005325/BDB005325.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB005325/BDB005325.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB005325/BDB005325.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB005325/BDB005325.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM129817 IC50 0.62 nM Very high DOI: 10.7270/Q29P309G 1