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 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	CHEMBL334777
Molecular formula	C32H28N2O4S
IUPAC name	3-[(2R)-5-[4-[(2-phenylbenzoyl)amino]benzoyl]-3,4-dihydro-2H-1,5-benzothiazepin-2-yl]propanoic acid
Molecular weight	536.646
Hydrogen bond acceptor	5
Hydrogen bond donor	2
XlogP	6.0
Synonyms	BDBM50135415 3-((R)-5-{4-[(Biphenyl-2-carbonyl)-amino]-benzoyl}-2,3,4,5-tetrahydro-benzo[b][1,4]thiazepin-2-yl)-propionic acid
Inchi Key	BVJZPAJDRJEDNQ-RUZDIDTESA-N
Inchi ID	InChI=1S/C32H28N2O4S/c35-30(36)19-18-25-20-21-34(28-12-6-7-13-29(28)39-25)32(38)23-14-16-24(17-15-23)33-31(37)27-11-5-4-10-26(27)22-8-2-1-3-9-22/h1-17,25H,18-21H2,(H,33,37)(H,35,36)/t25-/m1/s1
PubChem CID	44352768
ChEMBL	CHEMBL334777
IUPHAR	N/A
BindingDB	50135415
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
IC50	16.0 nM	PMID14592501	BindingDB,ChEMBL
IC50	40.0 nM	PMID14592501	BindingDB,ChEMBL

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