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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	CHEMBL281988
Molecular formula	C34H33F3N4O5
IUPAC name	1-[1-[2-[[(3R)-3-[2-oxo-5-(trifluoromethyl)pyridin-1-yl]piperidin-1-yl]methyl]-1-benzofuran-5-carbonyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one
Molecular weight	634.656
Hydrogen bond acceptor	9
Hydrogen bond donor	0
XlogP	4.4
Synonyms	BDBM50219777 1-[1-[2-[[(3R)-3alpha-[2-Oxo-5-(trifluoromethyl)-1,2-dihydropyridine-1-yl]piperidino]methyl]benzofuran-5-ylcarbonyl]-4-piperidinyl]-1,4-dihydro-2H-3,1-benzoxazine-2-one
Inchi Key	BGUKJIRWJBBKFX-HHHXNRCGSA-N
Inchi ID	InChI=1S/C34H33F3N4O5/c35-34(36,37)25-8-10-31(42)40(18-25)27-5-3-13-38(19-27)20-28-17-24-16-22(7-9-30(24)46-28)32(43)39-14-11-26(12-15-39)41-29-6-2-1-4-23(29)21-45-33(41)44/h1-2,4,6-10,16-18,26-27H,3,5,11-15,19-21H2/t27-/m1/s1
PubChem CID	44280356
ChEMBL	CHEMBL281988
IUPHAR	N/A
BindingDB	50219777
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand is heavier than 500 daltons.

Experimental Data

Parameter	Value	Reference	Database source
HSA shift	222.0 -	PMID11992787	ChEMBL
Ki	25.0 nM	PMID11992787	BindingDB
Ki	25.12 nM	PMID11992787	ChEMBL

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