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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	CHEMBL200792
Molecular formula	C21H18ClN3O4S
IUPAC name	2-[N-(benzenesulfonyl)-4-chloroanilino]-N-[(E)-(2-hydroxyphenyl)methylideneamino]acetamide
Molecular weight	443.902
Hydrogen bond acceptor	6
Hydrogen bond donor	2
XlogP	3.9
Synonyms	N''-(2-hydroxybenzylidene)-2-(N-(4-chlorophenyl)phenylsulfonamido)acetohydrazide AKOS000615097 SCHEMBL3399452 AC1NXO0F N-(4-chlorophenyl)-N-[2-oxo-2-[2-[(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]hydrazinyl]ethyl]benzenesulfonamide BAS 00476303 SR-01000369950 AC1OBAW8 N-(4-chlorophenyl)-N-[2-oxo-2-[2-[(E)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]hydrazinyl]ethyl]benzenesulfonamide BDBM50178190 SR-01000369950-1 [ Show all ]
Inchi Key	CEDCVOJESGUGKQ-OEAKJJBVSA-N
Inchi ID	InChI=1S/C21H18ClN3O4S/c22-17-10-12-18(13-11-17)25(30(28,29)19-7-2-1-3-8-19)15-21(27)24-23-14-16-6-4-5-9-20(16)26/h1-14,26H,15H2,(H,24,27)/b23-14+
PubChem CID	135537472
ChEMBL	CHEMBL200792
IUPHAR	N/A
BindingDB	50178190
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	67.0 nM	PMID16302826	BindingDB,ChEMBL

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