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BDBM238913

E3L011590
Internal ID: BDB011590
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB011590/BDB011590.sdf
Basic Properties
Compound ID
E3L011590
Internal ID
BDB011590
Molecular formula
C26H22Cl2F2N6O3
Molecular weight
575.403000
Exact mass
574.109850
XLogP
6.6647
TPSA
94.4000
HBA / HBD
6 / 1
Rotatable bonds
6
Heavy atoms / rings
39 / 5
Activity summary
IC50 unknown 451.00000000 nM
1 activity record(s) imported
InChIKey
YGQRCKOQIJBCSF-UHFFFAOYSA-N
SMILES
COc1ncc(-c2nc3c(n2C(C)C)C(c2ccc(Cl)c(F)c2)N(c2ccc(F)c(Cl)c2)C(=O)N3)c(OC)n1
Aliases
BDBM238913 (preferred) 1-(3-Chloro-4-fluorophenyl)-6-(4-chloro-3-fluorophenyl)-8-(2,4-dimethoxypyrimidin-5-yl)-7-propan-2-yl-3,6-dihydropurin-2-one (source_name) BDBM238913 (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:BDBM238913 medium
; target=Cellular tumor antigen p53
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM238913 Open - 10.7270/Q2Z31XKH
PubChem CID90303284 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(c2ccc(F)c(Cl)c2)C(=O)N3)c(OC)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB011590/BDB011590.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB011590/BDB011590.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB011590/BDB011590.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB011590/BDB011590.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB011590/BDB011590.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cellular tumor antigen p53
Q00987
E3 ligase component 		BindingDB:BDBM238913 IC50 451 nM Moderate DOI: 10.7270/Q2Z31XKH 1