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BDBM238916

E3L011593
Internal ID: BDB011593
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB011593/BDB011593.sdf
Basic Properties
Compound ID
E3L011593
Internal ID
BDB011593
Molecular formula
C26H25Cl2N7O4
Molecular weight
570.437000
Exact mass
569.134508
XLogP
5.0852
TPSA
116.4000
HBA / HBD
7 / 1
Rotatable bonds
6
Heavy atoms / rings
39 / 5
Activity summary
IC50 unknown 2914.00000000 nM
1 activity record(s) imported
InChIKey
ZIJQAFGQDANOSU-UHFFFAOYSA-N
SMILES
COc1ncc(-c2nc3c(n2C(C)C)C(c2ccc(Cl)cc2)N(c2cc(Cl)cn(C)c2=O)C(=O)N3)c(OC)n1
Aliases
BDBM238916 (preferred) 1-(5-Chloro-1-methyl-2-oxo-3-pyridinyl)-6-(4-chlorophenyl)-8-(2,4-dimethoxypyrimidin-5-yl)-7-propan-2-yl-3,6-dihydropurin-2-one (source_name) BDBM238916 (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:BDBM238916 medium
; target=Cellular tumor antigen p53
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM238916 Open - 10.7270/Q2Z31XKH
PubChem CID90303348 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)cc2)N(c2cc(Cl)cn(C)c2=O)C(=O)N3)c(OC)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB011593/BDB011593.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB011593/BDB011593.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB011593/BDB011593.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB011593/BDB011593.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB011593/BDB011593.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cellular tumor antigen p53
Q00987
E3 ligase component 		BindingDB:BDBM238916 IC50 2914 nM Low DOI: 10.7270/Q2Z31XKH 1