< Back to small molecule database

BDBM50347917

E3L053451
Internal ID: BDB053451
Activity data available Local docking-ready structure
Dock with P35869
Structure
/e3_file/ligand_db/generated/BDB053451/BDB053451.sdf
Basic Properties
Compound ID
E3L053451
Internal ID
BDB053451
Molecular formula
C12H9N3O2
Molecular weight
227.223000
Exact mass
227.069477
XLogP
1.3482
TPSA
73.9900
HBA / HBD
2 / 3
Rotatable bonds
1
Heavy atoms / rings
17 / 3
Activity summary
EC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
WJZHVBZSCOLDKV-YHYXMXQVSA-N
SMILES
O=C1NC(=O)/C(=C/c2c[nH]c3ccccc23)N1
Aliases
BDBM50347917 (preferred) BDBM50347917 (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:BDBM50347917 medium
; target=Aryl hydrocarbon receptor
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50347917 Open - 10.1016/j.bmcl.2023.129383 PMID: 37348572
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1NC(=O)/C(=C/c2c[nH]c3ccccc23)N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053451/BDB053451.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053451/BDB053451.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053451/BDB053451.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053451/BDB053451.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053451/BDB053451.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aryl hydrocarbon receptor
P35869
E3 ligase component 		BindingDB:BDBM50347917 EC50 >10000 nM Low DOI: 10.1016/j.bmcl.2023.129383
PMID: 37348572 		1