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BDBM238917

E3L011594
Internal ID: BDB011594
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB011594/BDB011594.sdf
Basic Properties
Compound ID
E3L011594
Internal ID
BDB011594
Molecular formula
C26H24Cl2FN7O4
Molecular weight
588.427000
Exact mass
587.125086
XLogP
5.2243
TPSA
116.4000
HBA / HBD
7 / 1
Rotatable bonds
6
Heavy atoms / rings
40 / 5
Activity summary
IC50 unknown 930.00000000 nM
1 activity record(s) imported
InChIKey
GXKSSHSTHPQWCM-UHFFFAOYSA-N
SMILES
COc1ncc(-c2nc3c(n2C(C)C)C(c2ccc(Cl)c(F)c2)N(c2cc(Cl)c(=O)n(C)c2)C(=O)N3)c(OC)n1
Aliases
BDBM238917 (preferred) 6-(4-Chloro-3-fluorophenyl)-1-(5-chloro-1-methyl-6-oxo-3-pyridinyl)-8-(2,4-dimethoxypyrimidin-5-yl)-7-propan-2-yl-3,6-dihydropurin-2-one (source_name) BDBM238917 (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:BDBM238917 medium
; target=Cellular tumor antigen p53
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM238917 Open - 10.7270/Q2Z31XKH
PubChem CID90303238 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ncc(-c2nc3c(n2C(C)C)C(c2ccc(Cl)c(F)c2)N(c2cc(Cl)c(=O)n(C)c2)C(=O)N3)c(OC)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB011594/BDB011594.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB011594/BDB011594.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB011594/BDB011594.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB011594/BDB011594.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB011594/BDB011594.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cellular tumor antigen p53
Q00987
E3 ligase component 		BindingDB:BDBM238917 IC50 930 nM Moderate DOI: 10.7270/Q2Z31XKH 1