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GLASS

You can:

Check the ligand table for details.
Go to the GPCR list to see GPCRs with which this ligand interacts.
Go to the individual GPCR page for PubMed ID information by text mining.
Download a TSV version of all interaction data.
Go back to previous page.

Ligand

Name	SMR000146590
Molecular formula	C14H14N2O4S
IUPAC name	S-[1-(1-acetylindol-3-yl)-2-nitroethyl] ethanethioate
Molecular weight	306.336
Hydrogen bond acceptor	5
Hydrogen bond donor	0
XlogP	1.9
Synonyms	CHEMBL1458812 MolPort-000-775-520 SR-01000389861 AKOS001483426 ethanethioic acid S-[1-(1-acetylindol-3-yl)-2-nitro-ethyl] ester S-[1-(1-acetyl-1H-indol-3-yl)-2-nitroethyl] ethanethioate STK051729 1-acetyl-3-(1-acetylthio-2-nitroethyl)indole CBDivE_000598 MCULE-6997460420 S-{1-(1-acetyl-1H-indol-3-yl)-2-nitroethyl} ethanethioate AC1MWJ38 cid_3775080 Oprea1_481875 SR-01000389861-1 AKOS021983253 KSC-8-123 S-[1-(1-acetylindol-3-yl)-2-nitroethyl] ethanethioate Thioacetic acid S-[1-(1-acetyl-1H-indol-3-yl)-2-nitro-ethyl] ester 35891-40-8 MLS000554273 AI-981/36563023 ethanethioic acid S-[1-(1-acetyl-3-indolyl)-2-nitroethyl] ester REGID_for_CID_3775080 ST51059888 BDBM42045 KUC104587N S-[1-(1-ethanoylindol-3-yl)-2-nitro-ethyl] ethanethioate [ Show all ]
Inchi Key	HUTFFQPOGUXDQI-UHFFFAOYSA-N
Inchi ID	InChI=1S/C14H14N2O4S/c1-9(17)15-7-12(11-5-3-4-6-13(11)15)14(8-16(19)20)21-10(2)18/h3-7,14H,8H2,1-2H3
PubChem CID	3775080
ChEMBL	CHEMBL1458812
IUPHAR	N/A
BindingDB	42045
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand satisfies Lipinski's rule of five.

Known GPCRs

You can:

Click GLASS IDs to check the association information.
Click protein names to check details of the GPCRs.
Download a TSV version of all interaction information.

GLASS ID	Name	UniProt	Gene	Species	Length
124585	G-protein coupled receptor 55	Q9Y2T6	GPR55	Homo sapiens (Human)	319
124583	Galanin receptor type 2	O43603	GALR2	Homo sapiens (Human)	387
124584	Neuropeptide S receptor	Q6W5P4	NPSR1	Homo sapiens (Human)	371

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