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BDBM238903

E3L011580
Internal ID: BDB011580
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB011580/BDB011580.sdf
Basic Properties
Compound ID
E3L011580
Internal ID
BDB011580
Molecular formula
C20H16BrCl2FN4O
Molecular weight
498.183000
Exact mass
495.986857
XLogP
6.0558
TPSA
48.2700
HBA / HBD
3 / 0
Rotatable bonds
3
Heavy atoms / rings
29 / 4
Activity summary
IC50 unknown 120.00000000 nM
1 activity record(s) imported
InChIKey
KVODRLANFDRODC-UHFFFAOYSA-N
SMILES
CC(C)N1C(Br)=NC2=NC(=O)N(c3cccc(Cl)c3F)C(c3ccc(Cl)cc3)C21
Aliases
BDBM238903 (preferred) 8-Bromo-1-(3-chloro-2-fluorophenyl)-6-(4-chlorophenyl)-7-propan-2-yl-5,6-dihydropurin-2-one (source_name) BDBM238903 (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:BDBM238903 medium
; target=Cellular tumor antigen p53
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM238903 Open - 10.7270/Q2Z31XKH
PubChem CID139267857 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)N1C(Br)=NC2=NC(=O)N(c3cccc(Cl)c3F)C(c3ccc(Cl)cc3)C21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB011580/BDB011580.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB011580/BDB011580.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB011580/BDB011580.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB011580/BDB011580.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB011580/BDB011580.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cellular tumor antigen p53
Q00987
E3 ligase component 		BindingDB:BDBM238903 IC50 120 nM Moderate DOI: 10.7270/Q2Z31XKH 1