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	Neuropeptides B/W receptor type 1
Species	Homo sapiens (Human)
Gene	NPBWR1
Synonym	G protein-coupled receptor 7 G-protein coupled receptor 7 GPR7 neuropeptides B/W receptor type 1 NPBW1 receptor
Disease	N/A
Length	328
Amino acid sequence	MDNASFSEPWPANASGPDPALSCSNASTLAPLPAPLAVAVPVVYAVICAVGLAGNSAVLYVLLRAPRMKTVTNLFILNLAIADELFTLVLPINIADFLLRQWPFGELMCKLIVAIDQYNTFSSLYFLTVMSADRYLVVLATAESRRVAGRTYSAARAVSLAVWGIVTLVVLPFAVFARLDDEQGRRQCVLVFPQPEAFWWRASRLYTLVLGFAIPVSTICVLYTTLLCRLHAMRLDSHAKALERAKKRVTFLVVAILAVCLLCWTPYHLSTVVALTTDLPQTPLVIAISYFITSLSYANSCLNPFLYAFLDASFRRNLRQLITCRAAA
UniProt	P48145
Protein Data Bank	N/A
GPCR-HGmod model	P48145
3D structure model	This predicted structure model is from GPCR-EXP P48145.
BioLiP	N/A
Therapeutic Target Database	N/A
ChEMBL	CHEMBL1293293
IUPHAR	N/A
DrugBank	N/A

Ligand

Name	MLS001073551
Molecular formula	C21H27F2N3O2
IUPAC name	[3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-[5-(2-methylpropyl)-1H-pyrazol-3-yl]methanone
Molecular weight	391.463
Hydrogen bond acceptor	5
Hydrogen bond donor	2
XlogP	3.7
Synonyms	[3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-[5-(2-methylpropyl)-1H-pyrazol-3-yl]methanone cid_24794275 [3-(2,4-difluorobenzyl)-3-methylol-piperidino]-(5-isobutyl-1H-pyrazol-3-yl)methanone [3-[[2,4-bis(fluoranyl)phenyl]methyl]-3-(hydroxymethyl)piperidin-1-yl]-[5-(2-methylpropyl)-1H-pyrazol-3-yl]methanone HMS2954M05 MolPort-005-027-043 [3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)-1-piperidinyl]-[5-(2-methylpropyl)-1H-pyrazol-3-yl]methanone CHEMBL1335692 MCULE-3513316515 SMR000654397 BDBM62162 [ Show all ]
Inchi Key	DEUXYPJVDMMKOO-UHFFFAOYSA-N
Inchi ID	InChI=1S/C21H27F2N3O2/c1-14(2)8-17-10-19(25-24-17)20(28)26-7-3-6-21(12-26,13-27)11-15-4-5-16(22)9-18(15)23/h4-5,9-10,14,27H,3,6-8,11-13H2,1-2H3,(H,24,25)
PubChem CID	24794275
ChEMBL	CHEMBL1335692
IUPHAR	N/A
BindingDB	62162
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	34598.0 nM	, PubChem BioAssay data set	BindingDB,ChEMBL

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