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BDBM129801

E3L005309
Internal ID: BDB005309
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB005309/BDB005309.sdf
Basic Properties
Compound ID
E3L005309
Internal ID
BDB005309
Molecular formula
C28H22ClFN4O2
Molecular weight
500.961000
Exact mass
500.141532
XLogP
6.5536
TPSA
71.1500
HBA / HBD
4 / 0
Rotatable bonds
5
Heavy atoms / rings
36 / 5
Activity summary
IC50 unknown 0.27000000 nM
1 activity record(s) imported
InChIKey
GWDRXXNKBIDONN-UHFFFAOYSA-N
SMILES
COc1ccccc1-c1nc2c(n1C(C)C)C(c1ccc(C#N)cc1)N(c1ccc(F)c(Cl)c1)C2=O
Aliases
BDBM129801 (preferred) 4-[5-(3-chloro-4-fluorophenyl)-2-(2-methoxyphenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-4-yl]benzonitrile (source_name) BDBM129801 (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:BDBM129801 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM129801 Open - 10.7270/Q29P309G
PubChem CID86766907 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccccc1-c1nc2c(n1C(C)C)C(c1ccc(C#N)cc1)N(c1ccc(F)c(Cl)c1)C2=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB005309/BDB005309.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB005309/BDB005309.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB005309/BDB005309.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB005309/BDB005309.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB005309/BDB005309.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM129801 IC50 0.27 nM Very high DOI: 10.7270/Q29P309G 1