Zhang Lab

University of Michigan

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 ●DMFold ●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	Neuropeptide S receptor
Species	Homo sapiens (Human)
Gene	NPSR1
Synonym	G-protein coupled receptor for asthma susceptibility vasopressin receptor-related receptor 1 G protein-coupled receptor 154 PGR14 NPS receptor G-protein coupled receptor 154 GPR154 G-protein coupled receptor PGR14 VRR1 [ Show all ]
Disease	Neurological disease
Length	371
Amino acid sequence	MPANFTEGSFDSSGTGQTLDSSPVACTETVTFTEVVEGKEWGSFYYSFKTEQLITLWVLFVFTIVGNSVVLFSTWRRKKKSRMTFFVTQLAITDSFTGLVNILTDINWRFTGDFTAPDLVCRVVRYLQVVLLYASTYVLVSLSIDRYHAIVYPMKFLQGEKQARVLIVIAWSLSFLFSIPTLIIFGKRTLSNGEVQCWALWPDDSYWTPYMTIVAFLVYFIPLTIISIMYGIVIRTIWIKSKTYETVISNCSDGKLCSSYNRGLISKAKIKAIKYSIIIILAFICCWSPYFLFDILDNFNLLPDTQERFYASVIIQNLPALNSAINPLIYCVFSSSISFPCREQRSQDSRMTFRERTERHEMQILSKPEFI
UniProt	Q6W5P4
Protein Data Bank	N/A
GPCR-HGmod model	Q6W5P4
3D structure model	This predicted structure model is from GPCR-EXP Q6W5P4.
BioLiP	N/A
Therapeutic Target Database	T20958
ChEMBL	CHEMBL5162
IUPHAR	302
DrugBank	BE0000948

Ligand

Name	zafirlukast
Molecular formula	C31H33N3O6S
IUPAC name	cyclopentyl N-[3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1-methylindol-5-yl]carbamate
Molecular weight	575.68
Hydrogen bond acceptor	6
Hydrogen bond donor	2
XlogP	5.5
Synonyms	NCGC00164547-01 BC201090 PubChem18223 C-23263 SCHEMBL4175 CHEBI:10100 SW197655-3 Cyclopentyl 3-(2-methoxy-4-((o-tolylsulfonyl)carbamoyl)benzyl)-1-methylindole-5-carbamate Cyclopentyl N-[3-[[2-Methoxy-4-[[[(2-methylphenyl)sulfonyl]amino]carbonyl]phenyl]methyl]-1-methyl-1H-indol-5-yl]carbamate 32256-EP2281815A1 DSSTox_GSID_23746 32256-EP2305640A2 HMS3393F12 4CH-018070 ICI-204,219 AB2000178 MLS000759421 Accoleit (TN) Vanticon (TN) Zafirlukast [USAN:BAN:INN] AKOS005577888 NCGC00164547-04 BG0591 RTR-001857 Carbamic acid, (3-((2-methoxy-4-((((2-methylphenyl)sulfonyl)amino)carbonyl)phenyl)methyl)-1-methyl-1H-indol-5-yl)-, cyclopentyl ester SR-01000759386-4 CPD000466316 TR-001857 cyclopentyl N-[3-({2-methoxy-4-[(2-methylbenzenesulfonyl)carbamoyl]phenyl}methyl)-1-methyl-1H-indol-5-yl]carbamate D00411 32256-EP2292617A1 FT-0601575 32256-EP2311818A1 HMS3713J08 A801752 L001011 Accolate MLS006011771 Z1551429730 Zafirlukast, >=98% (HPLC) AS-12943 Novartis brand of zafirlukast BR-72849 SB19079 cc-92 ST2406760 cyclopentyl (1-methyl-3-{[2-(methyloxy)-4-({[(2-methylphenyl)sulfonyl]amino}carbonyl)phenyl]methyl}-1H-indol-5-yl)carbamate cyclopentyl N-[3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1-methyl-indol-5-yl]carbamate 32256-EP2280006A1 DB00549 32256-EP2298415A1 HMS2051F12 4-(5-cyclopentyloxycarbonylamino-1-methyl-1H-indol-3-ylmethyl)-3-methoxy-N-o-tolylsulfonylbenzamide ICI 204,219 AB00639922-08 Menarini brand of zafirlukast Accolate;Accoleit;Vanticon N-[3-[[2-Methoxy-4-[[[(2-methylphenyl)sulfonyl]amino]carbonyl]phenyl]methyl]-1-methyl-1H-indol-5-yl]carbamic Acid Cyclopentyl Ester Zafirlukast (Accolate) ZINC896717 NCGC00164547-02 BCP05226 Q-201940 C07206 SMR000466316 Tox21_112176 cyclopentyl 3-(2-methoxy-4-(o-tolylsulfonylcarbamoyl)benzyl)-1-methyl-1H-indol-5-ylcarbamate cyclopentyl N-{3-[(2-methoxy-4-{[(2-methylbenzene)sulfonyl]carbamoyl}phenyl)methyl]-1-methyl-1H-indol-5-yl}carbamate 32256-EP2281819A1 DSSTox_RID_77181 32256-EP2305659A1 HMS3650A04 ICI-204219 AC-9018 MLS000759421-02 ACMC-209wlw XZ629S5L50 Zafirlukast [USAN:INN:BAN] AN-7458 NCGC00164547-05 BG0649 s1633 CAS-107753-78-6 SR-01000759386-5 CS-2167 UNII-XZ629S5L50 cyclopentyl N-[3-({2-methoxy-4-[(2-methylbenzenesulfonyl)carbamoyl]phenyl}methyl)-1-methylindol-5-yl]carbamate 107753-78-6 D05DVP 32256-EP2292619A1 GP6218 32256-EP2311827A1 HY-17492 AB0012638 LS-50025 Accolate (TN) MolPort-003-850-873 Zafirlucast Zafirst NC00275 AstraZeneca brand of zafirlukast Olmoran BRD-K71289571-001-06-4 SC-45160 CCG-101025 STK646780 Cyclopentyl (3-(2-methoxy-4-((o-tolylsulfonyl)carbamoyl)benzyl)-1-methyl-1H-indol-5-yl)carbamate cyclopentyl N-[3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1-methylindol-5-yl]carbamate 32256-EP2281813A1 DSSTox_CID_3746 32256-EP2301933A1 HMS2089J10 4-(5-cyclopentyloxycarbonylamino-2-methylindol-3-yl-methyl)-3-methoxy-N-O-tolylsulfonylbenzamide ICI 204219 AB00639922_09 MFCD00864775 Accoleit Zafirlukast (JAN/USAN/INN) NCGC00164547-03 BDBM50009073 Respix C31H33N3O6S SR-01000759386 CHEMBL603 Tox21_112176_1 cyclopentyl 3-[2-methoxy-4-(2-methylphenylsulfonylcarbamoyl)benzyl]-1-methyl-1H-indol-5-ylcarbamate cyclopentyl [3-(2-methoxy-4-{[(2-methylphenyl)sulfonyl]carbamoyl}benzyl)-1-methyl-1H-indol-5-yl]carbamate 32256-EP2284166A1 DTXSID5023746 32256-EP2308562A2 HMS3655E13 753Z786 KS-00001D9L AC1L1KZB MLS001424064 Aeronix YEEZWCHGZNKEEK-UHFFFAOYSA-N Zafirlukast(Accolate) ANW-46530 NCGC00164547-06 BIDD:GT0267 SAM001246577 CC-35662 SR-01000759386-9 CTK4A5698 Vanticon cyclopentyl N-[3-[[2-methoxy-4-(o-tolylsulfonylcarbamoyl)phenyl]methyl]-1-methyl-indol-5-yl]carbamate 32256-EP2270008A1 32256-EP2295409A1 GTPL3322 I06-0398 AB00639922-06 MCULE-2053856450 Accolate, Accoleit, Vanticon, Zafirlukast N-[3-[[2-methoxy-4-[[(2-methylphenyl)sulfonylamino]-oxomethyl]phenyl]methyl]-1-methyl-5-indolyl]carbamic acid cyclopentyl ester Zeneca brand of zafirkulast [ Show all ]
Inchi Key	YEEZWCHGZNKEEK-UHFFFAOYSA-N
Inchi ID	InChI=1S/C31H33N3O6S/c1-20-8-4-7-11-29(20)41(37,38)33-30(35)22-13-12-21(28(17-22)39-3)16-23-19-34(2)27-15-14-24(18-26(23)27)32-31(36)40-25-9-5-6-10-25/h4,7-8,11-15,17-19,25H,5-6,9-10,16H2,1-3H3,(H,32,36)(H,33,35)
PubChem CID	5717
ChEMBL	CHEMBL603
IUPHAR	3322
BindingDB	50009073
DrugBank	DB00549
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
Potency	10000.0 nM	PubChem BioAssay data set	ChEMBL

zhanglabzhanggroup.org | (734) 647-1549 | 100 Washtenaw Avenue, Ann Arbor, MI 48109-2218