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	Calcitonin gene-related peptide type 1 receptor
Species	Rattus norvegicus (Rat)
Gene	Calcrl
Synonym	Calcitonin receptor-like receptor CGRP type 1 receptor CLR (unofficial abbreviation in common use) CRLR
Disease	N/A for non-human GPCRs
Length	464
Amino acid sequence	MMDKKCTLCFLFLLLLNMALIAAESEEGANQTDLGVTRNKIMTAQYECYQKIMQDPIQQGEGLYCNRTWDGWLCWNDVAAGTESMQYCPDYFQDFDPSEKVTKICDQDGNWFRHPDSNRTWTNYTLCNNSTHEKVKTALNLFYLTIIGHGLSIASLIISLIIFFYFKSLSCQRITLHKNLFFSFVCNSIVTIIHLTAVANNQALVATNPVSCKVSQFIHLYLMGCNYFWMLCEGIYLHTLIVVAVFAEKQHLMWYYFLGWGFPLLPACIHAIARSLYYNDNCWISSDTHLLYIIHGPICAALLVNLFFLLNIVRVLITKLKVTHQAESNLYMKAVRATLILVPLLGIEFVLFPWRPEGKVAEEVYDYVMHILMHYQGLLVSTIFCFFNGEVQAILRRNWNQYKIQFGNGFSHSDALRSASYTVSTISDVQGYSHDCPTEHLNGKSIQDIENVALKPEKMYDLVM
UniProt	Q63118
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	CHEMBL4755
IUPHAR	N/A
DrugBank	N/A

Ligand

Name	MK-3207
Molecular formula	C31H29F2N5O3
IUPAC name	2-[(8R)-8-(3,5-difluorophenyl)-10-oxo-6,9-diazaspiro[4.5]decan-9-yl]-N-[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]acetamide
Molecular weight	557.602
Hydrogen bond acceptor	7
Hydrogen bond donor	3
XlogP	2.8
Synonyms	ZINC43203371 2-((R)-8-(3,5-difluorophenyl)-10-oxo-6,9-diazaspiro[4.5]decan-9-yl)-N-((R)-2'-oxo-1,1',2',3-tetrahydrospiro[indene-2,3'-pyrrolo[2,3-b]pyridin]-5-yl)acetamide ABP000446 CS-1449 BCP9000934 DTXSID00241931 PubChem23706 UNII-5C44M1QYCC (8R)-8-(3,5-Difluorophenyl)-10-oxo-n-[(2r)-1,1',2',3-tetrahydro-2'-oxospiro[2h-indene-2,3'-[3h]pyrrolo[2,3-b]pyridin]-5-yl]-6,9-diazaspiro[4.5]decane-9-acetamide hydrochloride 957118-49-9 MK 3207 2-[(8R)-8-(3,5-difluorophenyl)-10-oxo-6,9-diazaspiro[4.5]decan-9-yl]-N-[(2R)-2-oxospiro[1,3-dihydroindene-2,3-1H-pyrrolo[2,3-b]pyridine]-5-yl]acetamide AKOS022184927 D00MXN MK3207 5C44M1QYCC BDBM50356282 FT-0773479 SB19233 W-5629 2-((8R)-8-(3,5-Difluorophenyl)-10-oxo-6,9-diazaspiro(4.5)dec-9-yl)-N-((2R)-2'-oxo-1,1',2',3-tetrahydrospiro(indene-2,3'-pyrrolo(2,3-b)pyridin)-5-yl)acetamide AB0008195 CHEMBL1910936 MK 3207/MK-3207 3858AH BCP02225 DB12424 NCGC00346546-01 6,9-Diazaspiro(4.5)decane-9-acetamide, 8-(3,5-difluorophenyl)-10-oxo-N-((2R)-1,1',2',3-tetrahydro-2'-oxospiro(2H-indene-2,3'-(3H)pyrrolo(2,3-b)pyridin)-5-yl)-, (8R)- C31H29F2N5O3 HY-10301 SCHEMBL992191 [ Show all ]
Inchi Key	AZAANWYREOQRFB-SETSBSEESA-N
Inchi ID	InChI=1S/C31H29F2N5O3/c32-21-10-19(11-22(33)13-21)25-16-35-31(7-1-2-8-31)29(41)38(25)17-26(39)36-23-6-5-18-14-30(15-20(18)12-23)24-4-3-9-34-27(24)37-28(30)40/h3-6,9-13,25,35H,1-2,7-8,14-17H2,(H,36,39)(H,34,37,40)/t25-,30+/m0/s1
PubChem CID	25019940
ChEMBL	CHEMBL1910936
IUPHAR	N/A
BindingDB	50356282
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand is heavier than 500 daltons.

Experimental Data

Parameter	Value	Reference	Database source
Ki	10.0 nM	PMID24960305	BindingDB
Ki	10.0 nM	PMID24960305, PMID22607672	BindingDB,ChEMBL

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