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BDBM50628112

E3L064062
Internal ID: BDB064062
Activity data available Local docking-ready structure
Dock with P35869
Structure
/e3_file/ligand_db/generated/BDB064062/BDB064062.sdf
Basic Properties
Compound ID
E3L064062
Internal ID
BDB064062
Molecular formula
C18H15BrN2O5
Molecular weight
419.231000
Exact mass
418.016434
XLogP
2.8312
TPSA
79.1300
HBA / HBD
6 / 0
Rotatable bonds
5
Heavy atoms / rings
26 / 3
Activity summary
EC50 unknown 5900.00000000 nM
1 activity record(s) imported
InChIKey
HMJZTVPWVHZNOC-UHFFFAOYSA-N
SMILES
COc1cccc(OC)c1C(=O)OCc1cc(=O)n2cc(Br)ccc2n1
Aliases
BDBM50628112 (preferred) (7-Bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2,6-dimethoxybenzoate (source_name) BDBM50628112 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P35869 AHR;BHLHE76
Aryl hydrocarbon receptor		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50628112 medium
; target=Aryl hydrocarbon receptor
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50628112 Open - 10.1016/j.bmcl.2023.129383 PMID: 37348572
PubChem CID2079071 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cccc(OC)c1C(=O)OCc1cc(=O)n2cc(Br)ccc2n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064062/BDB064062.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064062/BDB064062.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064062/BDB064062.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064062/BDB064062.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064062/BDB064062.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aryl hydrocarbon receptor
P35869
E3 ligase component 		BindingDB:BDBM50628112 EC50 5900 nM Low DOI: 10.1016/j.bmcl.2023.129383
PMID: 37348572 		1