< Back to small molecule database

BDBM50628124

E3L064074
Internal ID: BDB064074
Activity data available Local docking-ready structure
Dock with P35869
Structure
/e3_file/ligand_db/generated/BDB064074/BDB064074.sdf
Basic Properties
Compound ID
E3L064074
Internal ID
BDB064074
Molecular formula
C11H9N5OS
Molecular weight
259.294000
Exact mass
259.052781
XLogP
0.6453
TPSA
73.9100
HBA / HBD
4 / 2
Rotatable bonds
1
Heavy atoms / rings
18 / 3
Activity summary
EC50 unknown 2770.00000000 nM
1 activity record(s) imported
InChIKey
XBIDAEDHNMFICL-WAPJZHGLSA-N
SMILES
CN1C(=O)/C(=C/c2c[nH]c3ncncc23)NC1=S
Aliases
BDBM50628124 (preferred) BDBM50628124 (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:BDBM50628124 medium
; target=Aryl hydrocarbon receptor
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50628124 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 CN1C(=O)/C(=C/c2c[nH]c3ncncc23)NC1=S keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064074/BDB064074.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064074/BDB064074.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064074/BDB064074.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064074/BDB064074.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064074/BDB064074.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aryl hydrocarbon receptor
P35869
E3 ligase component 		BindingDB:BDBM50628124 EC50 2770 nM Low DOI: 10.1016/j.bmcl.2023.129383
PMID: 37348572 		1