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US8618158, Ncl-00010490

E3L004464
Internal ID: BDB004464
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB004464/BDB004464.sdf
Basic Properties
Compound ID
E3L004464
Internal ID
BDB004464
Molecular formula
C21H14BrCl2NO2
Molecular weight
463.158000
Exact mass
460.958496
XLogP
5.6053
TPSA
40.5400
HBA / HBD
2 / 1
Rotatable bonds
3
Heavy atoms / rings
27 / 4
Activity summary
IC50 unknown 847.00000000 nM
1 activity record(s) imported
InChIKey
JCHXGUFQSATQCT-UHFFFAOYSA-N
SMILES
O=C1c2cccc(Cl)c2C(O)(c2ccc(Cl)cc2)N1Cc1ccc(Br)cc1
Aliases
BDBM111538 (preferred) US8618158, Ncl-00010490 (source_name) BDBM111538 (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:BDBM111538 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM111538 Open - 10.7270/Q27D2STZ
PubChem CID58433777 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1c2cccc(Cl)c2C(O)(c2ccc(Cl)cc2)N1Cc1ccc(Br)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB004464/BDB004464.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB004464/BDB004464.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB004464/BDB004464.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB004464/BDB004464.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB004464/BDB004464.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM111538 IC50 847 nM Moderate DOI: 10.7270/Q27D2STZ 1