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BDBM50605062

E3L062648
Internal ID: BDB062648
Activity data available Local docking-ready structure
Dock with P35869
Structure
/e3_file/ligand_db/generated/BDB062648/BDB062648.sdf
Basic Properties
Compound ID
E3L062648
Internal ID
BDB062648
Molecular formula
C13H12N2O2S
Molecular weight
260.318000
Exact mass
260.061949
XLogP
2.1984
TPSA
69.1400
HBA / HBD
4 / 3
Rotatable bonds
3
Heavy atoms / rings
18 / 3
Activity summary
EC50 unknown 32.00000000 nM
1 activity record(s) imported
InChIKey
WDHOXVYQNBYDQB-UHFFFAOYSA-N
SMILES
OCc1csc(C(O)c2c[nH]c3ccccc23)n1
Aliases
BDBM50605062 (preferred) [4-(hydroxymethyl)-1,3-thiazol-2-yl]-(1H-indol-3-yl)methanol (source_name) BDBM50605062 (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:BDBM50605062 medium
; target=Aryl hydrocarbon receptor
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50605062 Open - 10.7270/Q27D3076 PMID: 35416668
PubChem CID168281419 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready OCc1csc(C(O)c2c[nH]c3ccccc23)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062648/BDB062648.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062648/BDB062648.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062648/BDB062648.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062648/BDB062648.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062648/BDB062648.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aryl hydrocarbon receptor
P35869
E3 ligase component 		BindingDB:BDBM50605062 EC50 32 nM High DOI: 10.7270/Q27D3076
PMID: 35416668 		1