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BDBM43365

E3L002158
Internal ID: BDB002158
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB002158/BDB002158.sdf
Basic Properties
Compound ID
E3L002158
Internal ID
BDB002158
Molecular formula
C15H15BrN4O2
Molecular weight
363.215000
Exact mass
362.037838
XLogP
1.8186
TPSA
72.6800
HBA / HBD
3 / 1
Rotatable bonds
4
Heavy atoms / rings
22 / 3
Activity summary
EC50 unknown 46540.00000000 nM
1 activity record(s) imported
InChIKey
RXKCKKUYDBEQFO-UHFFFAOYSA-N
SMILES
Cn1c(=O)[nH]c(=O)c2c1nc(Br)n2CCCc1ccccc1
Aliases
BDBM43365 (preferred) 8-Bromo-3-methyl-7-(3-phenyl-propyl)-3,7-dihydro-purine-2,6-dione (source_name) BDBM43365 (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:BDBM43365 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM43365 Open - 10.7270/Q21J984Z
PubChem CID1119323 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1c(=O)[nH]c(=O)c2c1nc(Br)n2CCCc1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002158/BDB002158.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002158/BDB002158.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002158/BDB002158.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002158/BDB002158.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002158/BDB002158.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM43365 EC50 46540 nM Low DOI: 10.7270/Q21J984Z 1