< Back to small molecule database

BDBM50628134

E3L064084
Internal ID: BDB064084
Activity data available Local docking-ready structure
Dock with P35869
Structure
/e3_file/ligand_db/generated/BDB064084/BDB064084.sdf
Basic Properties
Compound ID
E3L064084
Internal ID
BDB064084
Molecular formula
C14H10N4OS
Molecular weight
282.328000
Exact mass
282.057532
XLogP
1.2537
TPSA
61.0200
HBA / HBD
3 / 2
Rotatable bonds
2
Heavy atoms / rings
20 / 3
Activity summary
EC50 unknown 15.00000000 nM
1 activity record(s) imported
InChIKey
OIJWAUAIXZPMNC-WQLSENKSSA-N
SMILES
C#CCN1C(=O)/C(=C/c2n[nH]c3ccccc23)NC1=S
Aliases
BDBM50628134 (preferred) BDBM50628134 (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:BDBM50628134 medium
; target=Aryl hydrocarbon receptor
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50628134 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 C#CCN1C(=O)/C(=C/c2n[nH]c3ccccc23)NC1=S keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064084/BDB064084.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064084/BDB064084.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064084/BDB064084.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064084/BDB064084.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064084/BDB064084.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aryl hydrocarbon receptor
P35869
E3 ligase component 		BindingDB:BDBM50628134 EC50 15 nM High DOI: 10.1016/j.bmcl.2023.129383
PMID: 37348572 		1