< Back to small molecule database

BDBM238920

E3L011597
Internal ID: BDB011597
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB011597/BDB011597.sdf
Basic Properties
Compound ID
E3L011597
Internal ID
BDB011597
Molecular formula
C27H28Cl2N8O3
Molecular weight
583.480000
Exact mass
582.166142
XLogP
5.1426
TPSA
110.4100
HBA / HBD
7 / 1
Rotatable bonds
6
Heavy atoms / rings
40 / 5
Activity summary
IC50 unknown 587.00000000 nM
1 activity record(s) imported
InChIKey
UFHJUOJFZGVQSM-UHFFFAOYSA-N
SMILES
COc1nc(N(C)C)ncc1-c1nc2c(n1C(C)C)C(c1ccc(Cl)cc1)N(c1cc(Cl)cn(C)c1=O)C(=O)N2
Aliases
BDBM238920 (preferred) 1-(5-Chloro-1-methyl-2-oxo-3-pyridinyl)-6-(4-chlorophenyl)-8-[2-(dimethylamino)-4-methoxypyrimidin-5-yl]-7-propan-2-yl-3,6-dihydropurin-2-one (source_name) BDBM238920 (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:BDBM238920 medium
; target=Cellular tumor antigen p53
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM238920 Open - 10.7270/Q2Z31XKH
PubChem CID90303341 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1nc(N(C)C)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/BDB011597/BDB011597.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB011597/BDB011597.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB011597/BDB011597.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB011597/BDB011597.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB011597/BDB011597.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cellular tumor antigen p53
Q00987
E3 ligase component 		BindingDB:BDBM238920 IC50 587 nM Moderate DOI: 10.7270/Q2Z31XKH 1