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	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	CHEMBL1837026
Molecular formula	C22H25N5O3
IUPAC name	2-[[4-benzyl-5-(1-pyridin-2-ylpiperidin-4-yl)-1,2,4-triazol-3-yl]methoxy]acetic acid
Molecular weight	407.474
Hydrogen bond acceptor	7
Hydrogen bond donor	1
XlogP	2.0
Synonyms	BDBM50354891
Inchi Key	BICJPTCSQHMIAZ-UHFFFAOYSA-N
Inchi ID	InChI=1S/C22H25N5O3/c28-21(29)16-30-15-20-24-25-22(27(20)14-17-6-2-1-3-7-17)18-9-12-26(13-10-18)19-8-4-5-11-23-19/h1-8,11,18H,9-10,12-16H2,(H,28,29)
PubChem CID	22017582
ChEMBL	CHEMBL1837026
IUPHAR	N/A
BindingDB	50354891
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	2460.0 nM	PMID21885275	BindingDB,ChEMBL

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