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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	Relcovaptan
Molecular formula	C28H27Cl2N3O7S
IUPAC name	(2S)-1-[(2R,3S)-5-chloro-3-(2-chlorophenyl)-1-(3,4-dimethoxyphenyl)sulfonyl-3-hydroxy-2H-indole-2-carbonyl]pyrrolidine-2-carboxamide
Molecular weight	620.498
Hydrogen bond acceptor	8
Hydrogen bond donor	2
XlogP	3.8
Synonyms	(2S)-1-[(2R,3S)-5-chloro-3-(2-chlorophenyl)-1-(3,4-dimethoxyphenyl)sulfonyl-3-hydroxy-2H-indole-2-carbonyl]pyrrolidine-2-carboxamide 150375-75-0 AOB5368 CHEBI:93701 HMS3268L06 Relcovaptan (SR49059) SR49059 (2S)-1-[[(2R,3S)-5-Chloro-3-(2-chlorophenyl)-1-[(3,4dimethoxyphenyl)sulfonyl]-2,3-dihydro-3-hydroxy-1H-indol-2-yl] carbonyl]-2-pyrrolidinecarboxamide BRD-K96720755-001-01-8 D0I8ZZ MolPort-023-276-390 SR 49059 ZINC3931527 (2S)-1-(((2R,3S)-5-Chloro-3-(o-chlorophenyl)-1-((3,4-dimethoxyphenyl)sulfonyl)-3-hydroxy-2-indolinyl)carbonyl)-2-pyrrolidinecarboxamide 1-({(2r,3s)-5-chloro-3-(2-chlorophenyl)-1-[(3,4-dimethoxyphenyl)sulfonyl]-3-hydroxy-2,3-dihydro-1h-indol-2-yl}carbonyl)-l-prolinamide AC1Q5IRB C28H27Cl2N3O7S GTPL2200 SR-01000945058-1 [3H]SR-49059 (2S)-1-[(2R,3S)-5-chloro-3-(2-chlorophenyl)-1-(3,4-dimethoxyphenyl)sulfonyl-3-hydroxy2H-indole-2-carbonyl]pyrrolidine-2-carboxamide 2-Pyrrolidinecarboxamide, 1-((5-chloro-3-(2-chlorophenyl)-1-((3,4-dimethoxyphenyl)sulfonyl)-2,3-dihydro-3-hydroxy-1H-indol-2-yl)carbonyl)-, (2R-(2alpha(S*),3beta))- B7013 J-008692 Relcovaptan [INN] TDI-0134 (S)-1-((2R,3S)-5-chloro-3-(2-chlorophenyl)-1-(3,4-dimethoxyphenylsulfonyl)-3-hydroxyindoline-2-carbonyl)pyrrolidine-2-carboxamide C-35608 D0WH4H NCGC00092366-01 SR 49059, >=97% (HPLC) [3H] SR 49059 [3H]SR49059 (2S)-1-[(2R,3S)-5-chloro-3-(2-chlorophenyl)-1-(3,4-dimethoxybenzenesulfonyl)-3-hydroxy-2,3-dihydro-1H-indole-2-carbonyl]-pyrrolidine-2-carboxamide 1-[5-Chloro-3-(2-chloro-phenyl)-1-(3,4-dimethoxy-benzenesulfonyl)-3-hydroxy-2,3-dihydro-1H-indole-2-carbonyl]-pyrrolidine-2-carboxylic acid amide AKOS024457044 CC-00441 GTPL3482 Relcovaptan (SR-49059) SR-49059 (2S)-1-[[(2R,3S)-5-CHLORO-3-(2-CHLOROPHENYL)-1-[(3,4-DIMETHOXYPHENYL)SULFONYL]-2,3-DIHYDRO-3-HYDROXY-1H-INDOL-2-YL]CARBONYL]-2-PYRROLIDINECARBOXAMIDE BDBM50114031 CHEMBL419667 LS-137352 SCHEMBL4387208 UNII-C1GL8G6G0O 1-(5-Chloro-3-(2-chlorophenyl)-1-(3,4-dimethoxybenzenesulfonyl)-3-hydroxy-2,3-dihydro-1H-indole-2-carbonyl)pyrrolidine-2-carboxamide AC1L1U7F C1GL8G6G0O NCGC00092366-02 SR-01000945058 [3H]relcovaptan [ Show all ]
Inchi Key	CEBYCSRFKCEUSW-NAYZPBBASA-N
Inchi ID	InChI=1S/C28H27Cl2N3O7S/c1-39-23-12-10-17(15-24(23)40-2)41(37,38)33-21-11-9-16(29)14-19(21)28(36,18-6-3-4-7-20(18)30)25(33)27(35)32-13-5-8-22(32)26(31)34/h3-4,6-7,9-12,14-15,22,25,36H,5,8,13H2,1-2H3,(H2,31,34)/t22-,25-,28+/m0/s1
PubChem CID	60943
ChEMBL	CHEMBL419667
IUPHAR	3482, 2200
BindingDB	50114031
DrugBank	DB13929
Structure SDF download
Lipinski's druglikeness	This ligand is heavier than 500 daltons.

Experimental Data

Parameter	Value	Reference	Database source
	N/A	N/A	DrugBank
Ki	100.0 - 316.228 nM	PMID10519430, PMID16158071	IUPHAR

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