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BDBM238919

E3L011596
Internal ID: BDB011596
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB011596/BDB011596.sdf
Basic Properties
Compound ID
E3L011596
Internal ID
BDB011596
Molecular formula
C25H24Cl2N8O3
Molecular weight
555.426000
Exact mass
554.134842
XLogP
4.6588
TPSA
133.1900
HBA / HBD
7 / 2
Rotatable bonds
5
Heavy atoms / rings
38 / 5
Activity summary
IC50 unknown 4298.00000000 nM
1 activity record(s) imported
InChIKey
YTWAIYKATIMZBH-UHFFFAOYSA-N
SMILES
COc1nc(N)ncc1-c1nc2c(n1C(C)C)C(c1ccc(Cl)cc1)N(c1cc(Cl)cn(C)c1=O)C(=O)N2
Aliases
BDBM238919 (preferred) 8-(2-Amino-4-methoxypyrimidin-5-yl)-1-(5-chloro-1-methyl-2-oxo-3-pyridinyl)-6-(4-chlorophenyl)-7-propan-2-yl-3,6-dihydropurin-2-one (source_name) BDBM238919 (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:BDBM238919 medium
; target=Cellular tumor antigen p53
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM238919 Open - 10.7270/Q2Z31XKH
PubChem CID90303393 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1nc(N)ncc1-c1nc2c(n1C(C)C)C(c1ccc(Cl)cc1)N(c1cc(Cl)cn(C)c1=O)C(=O)N2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB011596/BDB011596.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB011596/BDB011596.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB011596/BDB011596.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB011596/BDB011596.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB011596/BDB011596.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cellular tumor antigen p53
Q00987
E3 ligase component 		BindingDB:BDBM238919 IC50 4298 nM Low DOI: 10.7270/Q2Z31XKH 1