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	Vasoactive intestinal polypeptide receptor 1
Species	Rattus norvegicus (Rat)
Gene	Vipr1
Synonym	VIP-R1 VIP-R-1 VIP and PACAP receptor 1 RDC1 PVR2 Pituitary adenylate cyclase-activating polypeptide type II receptor PACAP-R2 PACAP-R-2 PACAP type II receptor HVR1 VPAC1 receptor [ Show all ]
Disease	N/A for non-human GPCRs
Length	459
Amino acid sequence	MRPPSPPHVRWLCVLAGALACALRPAGSQAASPQHECEYLQLIEIQRQQCLEEAQLENETTGCSKMWDNLTCWPTTPRGQAVVLDCPLIFQLFAPIHGYNISRSCTEEGWSQLEPGPYHIACGLNDRASSLDEQQQTKFYNTVKTGYTIGYSLSLASLLVAMAILSLFRKLHCTRNYIHMHLFMSFILRATAVFIKDMALFNSGEIDHCSEASVGCKAAVVFFQYCVMANFFWLLVEGLYLYTLLAVSFFSERKYFWGYILIGWGVPSVFITIWTVVRIYFEDFGCWDTIINSSLWWIIKAPILLSILVNFVLFICIIRILVQKLRPPDIGKNDSSPYSRLAKSTLLLIPLFGIHYVMFAFFPDNFKAQVKMVFELVVGSFQGFVVAILYCFLNGEVQAELRRKWRRWHLQGVLGWSSKSQHPWGGSNGATCSTQVSMLTRVSPSARRSSSFQAEVSLV
UniProt	P30083
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	CHEMBL1955712
IUPHAR	371
DrugBank	N/A

Ligand

Name	23903-48-2
Molecular formula	C16H14N2OS
IUPAC name	N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzamide
Molecular weight	282.361
Hydrogen bond acceptor	3
Hydrogen bond donor	1
XlogP	4.3
Synonyms	N-(3-cyano-4,5,6,7-tetrahydro-1-benzothien-2-yl)benzamide Oprea1_099615 TimTec1_002133 AC1Q4RAC BAS 00888591 F0878-0014 N-(3-cyano-4,5,6,7-tetrahydrobenzo[b]thiophen-2-yl SCHEMBL3285611 2-Benzoylamino-3-cyano-4,5,6,7-tetrahydrobenzo[b]thiophene BRD-K43556194-001-01-9 MolPort-000-467-184 NSC153311 ST028990 AB00073818-01 AG-205/32539042 CHEMBL233000 N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzamide Oprea1_438336 ZINC00135906 BDBM50241256 HMS1540A21 N-(3-cyano-4,5,6,7-tetrahydrobenzo[b]thiophen-2-yl)benzamide SR-01000396994 Cambridge id 5107420 N-(3-cyano(4,5,6,7-tetrahydrobenzo[b]thiophen-2-yl))benzamide OKFHWMLGUMHKFC-UHFFFAOYSA-N STK387290 AC1L6DET AKOS000678779 F0016-0417 N-(3-Cyano-4,5,6,7-tetrahydro-benzo[b]thiophen-2-yl)-benzamide SBB083609 ZINC135906 benzamide, n-(3-cyano-4,5,6,7-tetrahydrobenzo[b]thien-2-yl)- MCULE-4069540882 NSC-153311 SR-01000396994-1 [ Show all ]
Inchi Key	OKFHWMLGUMHKFC-UHFFFAOYSA-N
Inchi ID	InChI=1S/C16H14N2OS/c17-10-13-12-8-4-5-9-14(12)20-16(13)18-15(19)11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-9H2,(H,18,19)
PubChem CID	290221
ChEMBL	CHEMBL233000
IUPHAR	N/A
BindingDB	50241256
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	15000.0 nM	PMID22365758	BindingDB,ChEMBL

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