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GLASS

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Go to the GPCR, ligand, or experimental data tables.
Go to the experimental data table for text mining information in PubMed ID column.
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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	CHEMBL3813771
Molecular formula	C44H67N11O12S2
IUPAC name	(2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-1-[(4R,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-5-methyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carboxamide
Molecular weight	1006.21
Hydrogen bond acceptor	14
Hydrogen bond donor	10
XlogP	-1.6
Synonyms	BDBM50180162
Inchi Key	ACRLKJIGBWMUPE-VNHOCEMUSA-N
Inchi ID	InChI=1S/C44H67N11O12S2/c1-6-24(4)37-42(65)50-27(13-14-33(45)57)39(62)52-30(20-34(46)58)43(66)54(5)32(22-69-68-17-15-36(60)49-29(40(63)53-37)19-25-9-11-26(56)12-10-25)44(67)55-16-7-8-31(55)41(64)51-28(18-23(2)3)38(61)48-21-35(47)59/h9-12,23-24,27-32,37,56H,6-8,13-22H2,1-5H3,(H2,45,57)(H2,46,58)(H2,47,59)(H,48,61)(H,49,60)(H,50,65)(H,51,64)(H,52,62)(H,53,63)/t24-,27-,28-,29-,30-,31-,32-,37-/m0/s1
PubChem CID	127051498
ChEMBL	CHEMBL3813771
IUPHAR	N/A
BindingDB	50180162
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand has more than 5 hydrogen bond donor. This ligand has more than 10 hydrogen bond acceptor. This ligand is heavier than 500 daltons.

Experimental Data

Parameter	Value	Reference	Database source
EC50	0.29 nM	PMID27297999	ChEMBL
EC50	0.29 nM	PMID27297999	BindingDB
Intrinsic activity	84.0 %	PMID27297999	ChEMBL

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