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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	Tolvaptan
Molecular formula	C26H25ClN2O3
IUPAC name	N-[4-(7-chloro-5-hydroxy-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)-3-methylphenyl]-2-methylbenzamide
Molecular weight	448.947
Hydrogen bond acceptor	3
Hydrogen bond donor	2
XlogP	4.8
Synonyms	7-chloro-5-hydroxy-1-[2-methyl-4-(2-methylbenzoylamino) benzoyl]-2,3,4,5-tetrahydro-1H-1-benzazepine AKOS015994735 Benzamide, N-(4-((7-chloro-2,3,4,5-tetrahydro-5-hydroxy-1H-1-benzazepin-1-yl)carbonyl)-3-methylphenyl)-2-methyl- CS-0572 FT-0645839 KS-1315 N-[4-(7-chloro-5-hydroxy2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)-3-methylphenyl]-2-methylbenzamide s2593 SW219182-1 150683-30-0 4CA-1265 AB01565822_02 ANW-59865 C26H25ClN2O3 D03KZM HMS3604L08 N-(4-(7-Chloro-5-hydroxy-2,3,4,5-tetrahydro-1H-benzo[b]-azepine-1-carbonyl)-3-methylphenyl)-2-methylbenzamide NCGC00183001-01 Samsca;OPC-41061 Tolvaptan (OPC-41061) 7-Chloro-5-hydroxy-1-(2-methyl-4-(2-methylbenzoylamino)benzoyl)2,3,4,5-tetrahydro-1H-1-benzazepine AC1L50C9 BC650606 DSSTox_RID_82975 HY-17000 N-[4-(7-chloro-5-hydroxy-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)-3-methylphenyl]-2-methylbenzamide PDSP1_001738 SR-01000942265-1 (-)-4'-((7-Chloro-2,3,4,5-tetrahydro-5-hydroxy-1H-1-benzazepin-1-yl)carbonyl)-o-tolu-m-toluidide Tox21_113256 7-chloro-5-hydroxy-1-[2-methyl-4-(2-methylbenzoylamino)benzoyl]-2,3,4,5-tetrahydro-1H-1-benzazepine AM20090726 Benzamide, N-[4-[(7-chloro-2,3,4,5-tetrahydro-5-hydroxy-1H-1-benzazepin-1-yl)carbonyl]-3-methylphenyl]-2-methyl- CT0200 GTPL2226 L001628 N-[4-(9-chloro-6-hydroxy-2-azabicyclo[5.4.0]undeca-8,10,12-triene-2-carbonyl)-3-methyl-phenyl]-2-methyl-benzamide Samsca TC-148610 5-hydroxy-7-chloro-1-[2-methyl-4-(2-methylbenzoylamino)benzoyl]-2,3,4,5-tetrahydro-1h-benzazepine AB2000685 API0024498 CAS-150683-30-0 DSSTox_CID_28706 HMS3656K20 N-(4-(7-Chloro-5-hydroxy-2,3,4,5-tetrahydro-1H-benzo[b]azepine-1-carbonyl)-3-methylphenyl)-2-methylbenzamide OPC 41061 SCHEMBL242421 (+-)-4'-((7-Chloro-2,3,4,5-tetrahydro-5-hydroxy-1H-1-benzazepin-1-yl) carbonyl)-o-tolu-m-toluidide Tolvaptan [USAN:INN:BAN] 7-chloro-5-hydroxy-1-[2-methyl-4-(2-methyl benzoyl amino) benzoyl]-2,3,4,5-tetrahydro-1H-1-benzazepine AK-33401 BDBM35723 CHEMBL344159 DTXSID3048780 KB-61802 N-[4-(7-Chloro-5-hydroxy-2,3,4,5-tetrahydro-benzo[b]azepine-1-carbonyl)-3-methyl-phenyl]-2-methyl-benzamide PDSP2_001721 ST24031322 AB0009995 AN-5238 benzazepine derivative, 32 CTK8B8272 GYHCTFXIZSNGJT-UHFFFAOYSA-N MolPort-008-155-996 N-[4-[(7-Chloro-2,3,4,5-tetrahydro-5-hydroxy-1H-1-benzazepin-1-yl)carbonyl]-3-methylphenyl]-2-methylbenzamide Samsca (TN) 683T300 AC-22748 AX8158397 CHEBI:32246 DSSTox_GSID_48780 HSDB 8196 N-[4-(7-chloro-5-hydroxy-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)-3-methyl-phenyl]-2-methyl-benzamide OPC-41061 SR-01000942265 (+-)-4'-((7-Chloro-2,3,4,5-tetrahydro-5-hydroxy-1H-1-benzazepin-1-yl)carbonyl)-o-tolu-m-toluidide Tolvaptan, >=98% (HPLC), powder [ Show all ]
Inchi Key	GYHCTFXIZSNGJT-UHFFFAOYSA-N
Inchi ID	InChI=1S/C26H25ClN2O3/c1-16-6-3-4-7-20(16)25(31)28-19-10-11-21(17(2)14-19)26(32)29-13-5-8-24(30)22-15-18(27)9-12-23(22)29/h3-4,6-7,9-12,14-15,24,30H,5,8,13H2,1-2H3,(H,28,31)
PubChem CID	216237
ChEMBL	CHEMBL344159
IUPHAR	2226
BindingDB	35723
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand satisfies Lipinski's rule of five.

Experimental Data

Parameter	Value	Reference	Database source
IC50	580.0 nM	PMID10482466	BindingDB
Ki	12.3 nM	PMID9864265	PDSP,BindingDB
Ki	12.5893 nM	PMID9864265	IUPHAR

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