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	CHEMBL245072
Molecular formula	C44H44F3N5O5
IUPAC name	(2S)-4-(4-benzyl-1,4-diazepan-1-yl)-4-oxo-2-[(3S,4R)-2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-[(E)-2-phenylethenyl]azetidin-1-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide
Molecular weight	779.861
Hydrogen bond acceptor	9
Hydrogen bond donor	1
XlogP	5.8
Synonyms	(S)-N-(3-(trifluoromethyl)benzyl)-4-(4-benzyl-1,4-diazepan-1-yl)-4-oxo-2-((3S,4R)-2-oxo-3-((S)-2-oxo-4-phenyloxazolidin-3-yl)-4-((E)-styryl)azetidin-1-yl)butanamide BDBM50202906
Inchi Key	AACVFPBDJIZOLP-CCGNRUJASA-N
Inchi ID	InChI=1S/C44H44F3N5O5/c45-44(46,47)35-19-10-16-33(26-35)28-48-41(54)37(27-39(53)50-23-11-22-49(24-25-50)29-32-14-6-2-7-15-32)51-36(21-20-31-12-4-1-5-13-31)40(42(51)55)52-38(30-57-43(52)56)34-17-8-3-9-18-34/h1-10,12-21,26,36-38,40H,11,22-25,27-30H2,(H,48,54)/b21-20+/t36-,37+,38-,40+/m1/s1
PubChem CID	44428494
ChEMBL	CHEMBL245072
IUPHAR	N/A
BindingDB	50202906
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	5.12 nM	PMID17234419	BindingDB,ChEMBL

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