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GPCR

Name	Vasopressin V2 receptor
Species	Homo sapiens (Human)
Gene	AVPR2
Synonym	AVPR V2 antidiuretic hormone receptor Renal-type arginine vasopressin receptor DIR3 ADHR V2 receptor V2R [ Show all ]
Disease	Euvolemic hyponatremia; Hypervolemic hyponatremia Enuresis; Polyuria; Diabetes insipidus Hypervolaemic hyponatraemia; Euvolaemic hyponatraemia Congestive heart failure Heart failure Nocturia Urinary incontinence Acute and chronic heart failure [ Show all ]
Length	371
Amino acid sequence	MLMASTTSAVPGHPSLPSLPSNSSQERPLDTRDPLLARAELALLSIVFVAVALSNGLVLAALARRGRRGHWAPIHVFIGHLCLADLAVALFQVLPQLAWKATDRFRGPDALCRAVKYLQMVGMYASSYMILAMTLDRHRAICRPMLAYRHGSGAHWNRPVLVAWAFSLLLSLPQLFIFAQRNVEGGSGVTDCWACFAEPWGRRTYVTWIALMVFVAPTLGIAACQVLIFREIHASLVPGPSERPGGRRRGRRTGSPGEGAHVSAAVAKTVRMTLVIVVVYVLCWAPFFLVQLWAAWDPEAPLEGAPFVLLMLLASLNSCTNPWIYASFSSSVSSELRSLLCCARGRTPPSLGPQDESCTTASSSLAKDTSS
UniProt	P30518
Protein Data Bank	N/A
GPCR-HGmod model	P30518
3D structure model	This predicted structure model is from GPCR-EXP P30518.
BioLiP	N/A
Therapeutic Target Database	T66237
ChEMBL	CHEMBL1790
IUPHAR	368
DrugBank	BE0000293

Ligand

Name	Nelivaptan
Molecular formula	C30H32ClN3O8S
IUPAC name	(2S,4R)-1-[(3R)-5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-methoxyphenyl)-2-oxoindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide
Molecular weight	630.109
Hydrogen bond acceptor	9
Hydrogen bond donor	1
XlogP	3.4
Synonyms	D0SY9B NCGC00247960-01 SSR-149415 3TY57MQ4OA DSSTox_GSID_47358 Nelivaptan [INN] UNII-3TY57MQ4OA (2S,4R)-1-[(3R)-5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-methoxyphenyl)-2-oxoindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide BDBM50299343 CHEMBL582857 GTPL2202 SSR 149415 1-(5-chloro-1-((2,4-dimethoxyphenyl)sulfonyl)-3-(2-methoxyphenyl)-2-oxo-2,3-dihydro-1H-indol-3-yl)-4-hydroxy-N,N-dimethyl-2-pyrrolidinecarboxamide DB12643 NCGC00254222-01 SSR149415 (2S,4R)-1-((3R)-5-Chloro-1-((2,4-dimethoxybenzene)sulfonyl)-3-(2-methoxyphenyl)-2-oxo-2,3-dihydro-1H-indol-3-yl)-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide 439687-69-1 DSSTox_RID_82294 SCHEMBL14517029 ZINC42833251 (2S,4R)-1-[(3R)-5-Chloro-1-[(2,4-dimethoxyphenyl)sulfonyl]-2,3-dihydro-3-(2-methoxyphenyl)-2-oxo-1H-indol-3-yl]-4-hydroxy-N,N-dimethyl-2-pyrrolidinecarboxamide CAS-439687-69-1 D08VYZ MolPort-042-665-640 SSR-149,415 DSSTox_CID_27358 Tox21_300240 (2S,4R)-1-((R)-5-chloro-1-(2,4-dimethoxyphenylsulfonyl)-3-(2-methoxyphenyl)-2-oxoindolin-3-yl)-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide DTXSID7047358 SR-149415 (2S,4R)-1-[5-Chloro-1-[(2,4-dimethoxyphenyl)sulfonyl]-3-(2-methoxy-phenyl)-2-oxo-2,3-dihydro-1H-indol-3-yl]-4-hydroxy-N,Ndimethyl-2-pyrrolidine carboxamide [ Show all ]
Inchi Key	NJXZWIIMWNEOGJ-WEWKHQNJSA-N
Inchi ID	InChI=1S/C30H32ClN3O8S/c1-32(2)28(36)24-15-19(35)17-33(24)30(21-8-6-7-9-25(21)41-4)22-14-18(31)10-12-23(22)34(29(30)37)43(38,39)27-13-11-20(40-3)16-26(27)42-5/h6-14,16,19,24,35H,15,17H2,1-5H3/t19-,24+,30+/m1/s1
PubChem CID	9895468
ChEMBL	CHEMBL582857
IUPHAR	2202
BindingDB	50299343
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand is heavier than 500 daltons.

Experimental Data

Parameter	Value	Reference	Database source
Ki	290.0 nM	PMID21605973	BindingDB,ChEMBL
Ki	325.0 nM	PMID19800231, PMID21353540	BindingDB,ChEMBL
Ki	1258.93 nM	PMID11861823	IUPHAR
Ki	1412.0 nM	PMID11861823	BindingDB

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