Zhang Lab

National University of Singapore

Home Research COVID-19 Services Publications People Teaching Job Opening News Forum Lab Only

Online Services

●I-TASSER ●I-TASSER-MTD ●C-I-TASSER ●CR-I-TASSER ●QUARK ●C-QUARK ●LOMETS ●MUSTER ●CEthreader ●SEGMER ●DeepFold ●DeepFoldRNA ●FoldDesign ●COFACTOR ●COACH ●MetaGO ●TripletGO ●IonCom ●FG-MD ●ModRefiner ●REMO ●DEMO ●DEMO-EM ●SPRING ●COTH ●Threpp ●PEPPI ●BSpred ●ANGLOR ●EDock ●BSP-SLIM ●SAXSTER ●FUpred ●ThreaDom ●ThreaDomEx ●EvoDesign ●BindProf ●BindProfX ●SSIPe ●GPCR-I-TASSER ●MAGELLAN ●ResQ ●STRUM ●DAMpred

●TM-score ●TM-align ●US-align ●MM-align ●RNA-align ●NW-align ●LS-align ●EDTSurf ●MVP ●MVP-Fit ●SPICKER ●HAAD ●PSSpred ●3DRobot ●MR-REX ●I-TASSER-MR ●SVMSEQ ●NeBcon ●ResPRE ●TripletRes ●DeepPotential ●WDL-RF ●ATPbind ●DockRMSD ●DeepMSA ●FASPR ●EM-Refiner ●GPU-I-TASSER

●BioLiP ●E. coli ●GLASS ●GPCR-HGmod ●GPCR-RD ●GPCR-EXP ●Tara-3D ●TM-fold ●DECOYS ●POTENTIAL ●RW/RWplus ●EvoEF ●HPSF ●THE-DB ●ADDRESS ●Alpaca-Antibody ●CASP7 ●CASP8 ●CASP9 ●CASP10 ●CASP11 ●CASP12 ●CASP13 ●CASP14

GLASS

You can:

Go to the GPCR, ligand, or experimental data tables.
Go to the experimental data table for text mining information in PubMed ID column.
Go to the GPCR page and check other ligands which interact with it.
Go to the ligand page and check other GPCRs which it interacts with.
Go back to previous page.

GPCR

Name	Vasopressin V1a receptor
Species	Rattus norvegicus (Rat)
Gene	Avpr1a
Synonym	AVPR AVPR V1a AVPR1 antidiuretic hormone receptor 1a V1A receptor V1aR Vascular/hepatic-type arginine vasopressin receptor [ Show all ]
Disease	N/A for non-human GPCRs
Length	424
Amino acid sequence	MSFPRGSQDRSVGNSSPWWPLTTEGSNGSQEAARLGEGDSPLGDVRNEELAKLEIAVLAVIFVVAVLGNSSVLLALHRTPRKTSRMHLFIRHLSLADLAVAFFQVLPQLCWDITYRFRGPDWLCRVVKHLQVFAMFASAYMLVVMTADRYIAVCHPLKTLQQPARRSRLMIATSWVLSFILSTPQYFIFSVIEIEVNNGTKTQDCWATFIQPWGTRAYVTWMTSGVFVAPVVVLGTCYGFICYHIWRNIRGKTASSRHSKGDKGSGEAVGPFHKGLLVTPCVSSVKSISRAKIRTVKMTFVIVSAYILCWAPFFIVQMWSVWDENFIWTDSENPSITITALLASLNSCCNPWIYMFFSGHLLQDCVQSFPCCHSMAQKFAKDDSDSMSRRQTSYSNNRSPTNSTGMWKDSPKSSKSIRFIPVST
UniProt	P30560
Protein Data Bank	N/A
GPCR-HGmod model	N/A
3D structure model	No available structures or models
BioLiP	N/A
Therapeutic Target Database	N/A
ChEMBL	CHEMBL2868
IUPHAR	366
DrugBank	N/A

Ligand

Name	CHEMBL77105
Molecular formula	C37H48N4O5
IUPAC name	2-methyl-N-[4-[methyl-[4-methyl-2-[6-oxo-6-(4-piperidin-1-ylpiperidin-1-yl)hexoxy]phenyl]carbamoyl]phenyl]furan-3-carboxamide
Molecular weight	628.814
Hydrogen bond acceptor	6
Hydrogen bond donor	1
XlogP	5.5
Synonyms	BDBM50108494 N-Methyl-N-[2-[6-oxo-6-(4-piperidinopiperidino)hexyloxy]-4-methylphenyl]-4-(2-methyl-3-furanylcarbonylamino)benzamide 2-Methyl-furan-3-carboxylic acid (4-{[2-(6-[1,4'']bipiperidinyl-1''-yl-6-oxo-hexyloxy)-4-methyl-phenyl]-methyl-carbamoyl}-phenyl)-amide
Inchi Key	FWAIISKMGSSFIF-UHFFFAOYSA-N
Inchi ID	InChI=1S/C37H48N4O5/c1-27-11-16-33(39(3)37(44)29-12-14-30(15-13-29)38-36(43)32-19-25-45-28(32)2)34(26-27)46-24-9-4-6-10-35(42)41-22-17-31(18-23-41)40-20-7-5-8-21-40/h11-16,19,25-26,31H,4-10,17-18,20-24H2,1-3H3,(H,38,43)
PubChem CID	44314552
ChEMBL	CHEMBL77105
IUPHAR	N/A
BindingDB	50108494
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand is heavier than 500 daltons. This ligand has a partition coefficient log P greater than 5.

Experimental Data

Parameter	Value	Reference	Database source
Ki	4.97 nM	PMID11755361	ChEMBL
Ki	5.0 nM	PMID11755361	BindingDB

zhanglabzhanggroup.org | +65-6601-1241 | Computing 1, 13 Computing Drive, Singapore 117417