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GLASS

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Go to the GPCR, ligand, or experimental data tables.
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GPCR

Name	Vasopressin V1a receptor
Species	Homo sapiens (Human)
Gene	AVPR1A
Synonym	AVPR V1a AVPR Antidiuretic hormone receptor 1a AVPR1 V1A receptor V1aR Vascular/hepatic-type arginine vasopressin receptor [ Show all ]
Disease	Euvolemic hyponatremia Hyponatraemia Dysmenorrhea Cardiotonic Infertility Localisation Autism Anxiety disorder Septic shock Acute and chronic heart failure Hypertension [ Show all ]
Length	418
Amino acid sequence	MRLSAGPDAGPSGNSSPWWPLATGAGNTSREAEALGEGNGPPRDVRNEELAKLEIAVLAVTFAVAVLGNSSVLLALHRTPRKTSRMHLFIRHLSLADLAVAFFQVLPQMCWDITYRFRGPDWLCRVVKHLQVFGMFASAYMLVVMTADRYIAVCHPLKTLQQPARRSRLMIAAAWVLSFVLSTPQYFVFSMIEVNNVTKARDCWATFIQPWGSRAYVTWMTGGIFVAPVVILGTCYGFICYNIWCNVRGKTASRQSKGAEQAGVAFQKGFLLAPCVSSVKSISRAKIRTVKMTFVIVTAYIVCWAPFFIIQMWSVWDPMSVWTESENPTITITALLGSLNSCCNPWIYMFFSGHLLQDCVQSFPCCQNMKEKFNKEDTDSMSRRQTFYSNNRSPTNSTGMWKDSPKSSKSIKFIPVST
UniProt	P37288
Protein Data Bank	N/A
GPCR-HGmod model	P37288
3D structure model	This predicted structure model is from GPCR-EXP P37288.
BioLiP	N/A
Therapeutic Target Database	T79232
ChEMBL	CHEMBL1889
IUPHAR	366
DrugBank	BE0000165

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	CHEMBL419667 LS-137352 SCHEMBL4387208 UNII-C1GL8G6G0O (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 NCGC00092366-02 SR-01000945058 [3H]relcovaptan 1-(5-Chloro-3-(2-chlorophenyl)-1-(3,4-dimethoxybenzenesulfonyl)-3-hydroxy-2,3-dihydro-1H-indole-2-carbonyl)pyrrolidine-2-carboxamide AC1L1U7F C1GL8G6G0O HMS3268L06 Relcovaptan (SR49059) SR49059 (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 D0I8ZZ MolPort-023-276-390 SR 49059 ZINC3931527 (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 GTPL2200 SR-01000945058-1 [3H]SR-49059 (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 J-008692 Relcovaptan [INN] TDI-0134 (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 D0WH4H NCGC00092366-01 SR 49059, >=97% (HPLC) [3H] SR 49059 (S)-1-((2R,3S)-5-chloro-3-(2-chlorophenyl)-1-(3,4-dimethoxyphenylsulfonyl)-3-hydroxyindoline-2-carbonyl)pyrrolidine-2-carboxamide C-35608 GTPL3482 Relcovaptan (SR-49059) 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 [ 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	2200, 3482
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
IC50	13.0 nM	PMID21885275	BindingDB,ChEMBL
Kd	2.95 nM	PMID8123034	IUPHAR
Ki	0.19 nM	PMID17850055	BindingDB,ChEMBL
Ki	0.501187 - 7.94328 nM	PMID8106369, PMID9884074, PMID9334232, PMID9322919, PMID10866830, PMID10519430, PMID11429400, PMID16158071, PMID11012895	IUPHAR
Ki	0.52 nM	PMID17850055	BindingDB,ChEMBL
Ki	0.53 nM	PMID12036368	BindingDB,ChEMBL
Ki	0.7 nM	PMID17850055	BindingDB,ChEMBL
Ki	0.85 nM	PMID17850055	BindingDB,ChEMBL
Ki	1.48 nM	PMID17850055	BindingDB,ChEMBL
Ki	2.0 nM	PMID7807119	BindingDB,ChEMBL

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