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GLASS

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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	CHEMBL2172288
Molecular formula	C66H63N9O12S
IUPAC name	2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[2-[2-[2-[2-[4-[[[4-oxo-4-[[1-[4-[(2-phenylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl]amino]butanoyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethylcarbamothioylamino]benzoic acid
Molecular weight	1206.34
Hydrogen bond acceptor	15
Hydrogen bond donor	7
XlogP	4.8
Synonyms	BDBM50397207
Inchi Key	BHGIBKQRMXLQED-UHFFFAOYSA-N
Inchi ID	InChI=1S/C66H63N9O12S/c76-47-21-24-53-58(38-47)87-59-39-48(77)22-25-54(59)62(53)50-23-20-45(37-55(50)65(82)83)70-66(88)67-28-31-84-33-35-86-36-34-85-32-30-74-41-46(72-73-74)40-68-60(78)26-27-61(79)71-56-14-8-29-75(57-15-7-6-13-52(56)57)64(81)43-16-18-44(19-17-43)69-63(80)51-12-5-4-11-49(51)42-9-2-1-3-10-42/h1-7,9-13,15-25,37-39,41,56,76H,8,14,26-36,40H2,(H,68,78)(H,69,80)(H,71,79)(H,82,83)(H2,67,70,88)
PubChem CID	71451749
ChEMBL	CHEMBL2172288
IUPHAR	N/A
BindingDB	50397207
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
Ki	665.0 nM	PMID22984902	BindingDB,ChEMBL

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