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GLASS

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Go to the GPCR, ligand, or experimental data tables.
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GPCR

Name	Oxytocin receptor
Species	Homo sapiens (Human)
Gene	OXTR
Synonym	OTR OT-R OT receptor
Disease	Threatened pre-term labour Postpartum haemorrhage Premature ejaculation Miscarriage Female sexual dysfunction Erectile dysfunction Autism Androgen decline [ Show all ]
Length	389
Amino acid sequence	MEGALAANWSAEAANASAAPPGAEGNRTAGPPRRNEALARVEVAVLCLILLLALSGNACVLLALRTTRQKHSRLFFFMKHLSIADLVVAVFQVLPQLLWDITFRFYGPDLLCRLVKYLQVVGMFASTYLLLLMSLDRCLAICQPLRSLRRRTDRLAVLATWLGCLVASAPQVHIFSLREVADGVFDCWAVFIQPWGPKAYITWITLAVYIVPVIVLAACYGLISFKIWQNLRLKTAAAAAAEAPEGAAAGDGGRVALARVSSVKLISKAKIRTVKMTFIIVLAFIVCWTPFFFVQMWSVWDANAPKEASAFIIVMLLASLNSCCNPWIYMLFTGHLFHELVQRFLCCSASYLKGRRLGETSASKKSNSSSFVLSHRSSSQRSCSQPSTA
UniProt	P30559
Protein Data Bank	N/A
GPCR-HGmod model	P30559
3D structure model	This predicted structure model is from GPCR-EXP P30559.
BioLiP	N/A
Therapeutic Target Database	T84486
ChEMBL	CHEMBL2049
IUPHAR	369
DrugBank	BE0000844

Ligand

Name	CHEMBL373167
Molecular formula	C24H24N2O4S
IUPAC name	N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(4-methoxyphenyl)benzenesulfonamide
Molecular weight	436.526
Hydrogen bond acceptor	5
Hydrogen bond donor	0
XlogP	3.7
Synonyms	NCGC00099140-01 MCULE-9581752399 SMR000273083 BDBM50178176 N-(2-(3,4-dihydroisoquinolin-2(1H)-yl)-2-oxoethyl)-N-(4-methoxyphenyl)benzenesulfonamide STK360846 HMS1797L21 Oprea1_352574 AKOS000595075 MLS000713602 SR-01000464219 N-[2-(3,4-dihydroisoquinolin-2(1H)-yl)-2-oxoethyl]-N-(4-methoxyphenyl)benzenesulfonamide ZINC877300 HMS2625F11 Oprea1_461239 BAS 02717151 MolPort-001-982-544 SR-01000464219-1 [ Show all ]
Inchi Key	BZGWOAPYSQGIIV-UHFFFAOYSA-N
Inchi ID	InChI=1S/C24H24N2O4S/c1-30-22-13-11-21(12-14-22)26(31(28,29)23-9-3-2-4-10-23)18-24(27)25-16-15-19-7-5-6-8-20(19)17-25/h2-14H,15-18H2,1H3
PubChem CID	1135733
ChEMBL	CHEMBL373167
IUPHAR	N/A
BindingDB	50178176
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand satisfies Lipinski's rule of five.

Experimental Data

Parameter	Value	Reference	Database source
Ki	160.0 nM	PMID16302826	BindingDB,ChEMBL

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