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ITE-CONHMe

E3L062646
Internal ID: BDB062646
Activity data available Local docking-ready structure
Dock with P35869
Structure
/e3_file/ligand_db/generated/BDB062646/BDB062646.sdf
Basic Properties
Compound ID
E3L062646
Internal ID
BDB062646
Molecular formula
C14H11N3O2S
Molecular weight
285.328000
Exact mass
285.057198
XLogP
2.2150
TPSA
74.8500
HBA / HBD
4 / 2
Rotatable bonds
3
Heavy atoms / rings
20 / 3
Activity summary
EC50 unknown 1.60000000 nM
3 activity record(s) imported
InChIKey
GOVAEEIQDCTMOG-UHFFFAOYSA-N
SMILES
CNC(=O)c1csc(C(=O)c2c[nH]c3ccccc23)n1
Aliases
BDBM50605060 (preferred) ITE-CONHMe (source_name) BDBM50605060 (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:BDBM50605060 medium
; target=Aryl hydrocarbon receptor
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50605060 Open - 10.7270/Q2154N8M; 10.7270/Q27D3076 PMID: 36274276; 35416668
PubChem CID118656024 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)c1csc(C(=O)c2c[nH]c3ccccc23)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062646/BDB062646.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062646/BDB062646.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062646/BDB062646.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062646/BDB062646.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062646/BDB062646.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aryl hydrocarbon receptor
P35869
E3 ligase component 		BindingDB:BDBM50605060 EC50 1.6 nM Very high DOI: 10.7270/Q27D3076
PMID: 35416668 		1
Aryl hydrocarbon receptor
P35869
E3 ligase component 		BindingDB:BDBM50605060 EC50 1.6 nM Very high DOI: 10.7270/Q2154N8M
PMID: 36274276 		1
Aryl hydrocarbon receptor
P35869
E3 ligase component 		BindingDB:BDBM50605060 Ki 88 nM High DOI: 10.7270/Q2154N8M
PMID: 36274276 		1