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	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	PK 11195
Molecular formula	C21H21ClN2O
IUPAC name	N-butan-2-yl-1-(2-chlorophenyl)-N-methylisoquinoline-3-carboxamide
Molecular weight	352.862
Hydrogen bond acceptor	2
Hydrogen bond donor	0
XlogP	5.5
Synonyms	BRD-A41451487-001-01-3 DSSTox_RID_79625 HMS3260H17 MFCD00069334 NCGC00015205-04 NCGC00254354-01 RP 52028 [3H]PK 11195 85532-75-8 C 0424 CTK8G2452 EX-A2448 HY-19567 MolPort-003-940-598 NCGC00015205-07 PDSP2_000632 SR-01000076240 1-(2-chlorophenyl)-N-methyl-N-(1-methylpropyl)isoquinoline-3-carboxamide AOB5180 BN0423 CHEBI:73290 DSSTox_CID_21097 GTPL8703 LP00198 N-sec-butyl-1-(2-chlorophenyl)-N-methylisoquinoline-3-carboxamide NCGC00024720-03 PK-11195; RP-52028 Tox21_300620 3-Isoquinolinecarboxamide, 1-(2-chlorophenyl)-N-methyl-N-(1-methylpropyl)- BRD-A41451487-001-04-7 CHEMBL481537 DTXSID7041097 HMS3266H15 MLS000028483 NCGC00015205-05 NCGC00260883-01 SCHEMBL117124 1-(2-Chlorophenyl)-N-methyl-N-(1-methylpropyl) AC1L1B9T CAS-85532-75-8 D03NOO FT-0724157 Interferon alfa (IFN-alpha) N-(butan-2-yl)-1-(2-chlorophenyl)-N-methylisoquinoline-3-carboxamide NCGC00015205-08 SR-01000076240-1 1-(2-chlorophenyl)-N-methyl-N-(sec-butyl)isoquinoline-3-carboxamide BDBM22032 BPBio1_001278 CHEMBL15313 DSSTox_GSID_41097 HMS2234C05 LS-85394 NCGC00015205-03 NCGC00024720-04 PK11195 Tox21_500198 85340-56-3 BRN 4264456 CS-0015789 EU-0100198 HMS3372J02 MLS006010699 NCGC00015205-06 PDSP1_000637 SMR000058427 1-(2-Chlorophenyl)-N-methyl-N-(1-methylpropyl)-3-isoquinolinecarboxamide AKOS024458600 Biomol-NT_000287 CCG-204293 D0VN4K GL4857 Lopac0_000198 N-butan-2-yl-1-(2-chlorophenyl)-N-methylisoquinoline-3-carboxamide NCGC00024720-02 PK-11195 SR-01000076240-3 [ Show all ]
Inchi Key	RAVIZVQZGXBOQO-UHFFFAOYSA-N
Inchi ID	InChI=1S/C21H21ClN2O/c1-4-14(2)24(3)21(25)19-13-15-9-5-6-10-16(15)20(23-19)17-11-7-8-12-18(17)22/h5-14H,4H2,1-3H3
PubChem CID	1345
ChEMBL	CHEMBL481537
IUPHAR	N/A
BindingDB	22032
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand has a partition coefficient log P greater than 5.

Experimental Data

Parameter	Value	Reference	Database source
Potency	199.5 nM	PubChem BioAssay data set	ChEMBL

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