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	Melanocyte-stimulating hormone receptor
Species	Mus musculus (Mouse)
Gene	Mc1r
Synonym	MC1 receptor MC1-R melanocortin 1 receptor (alpha melanocyte stimulating hormone receptor) Melanocortin receptor 1 MSH-R
Disease	N/A for non-human GPCRs
Length	315
Amino acid sequence	MSTQEPQKSLLGSLNSNATSHLGLATNQSEPWCLYVSIPDGLFLSLGLVSLVENVLVVIAITKNRNLHSPMYYFICCLALSDLMVSVSIVLETTIILLLEAGILVARVALVQQLDNLIDVLICGSMVSSLCFLGIIAIDRYISIFYALRYHSIVTLPRARRAVVGIWMVSIVSSTLFITYYKHTAVLLCLVTFFLAMLALMAILYAHMFTRACQHAQGIAQLHKRRRSIRQGFCLKGAATLTILLGIFFLCWGPFFLHLLLIVLCPQHPTCSCIFKNFNLFLLLIVLSSTVDPLIYAFRSQELRMTLKEVLLCSW
UniProt	Q01727
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	CHEMBL4077
IUPHAR	N/A
DrugBank	N/A

Ligand

Name	CHEMBL137344
Molecular formula	C27H34N4O2S
IUPAC name	(2S,5R)-5-(4-aminobutyl)-2-(1H-indol-3-ylmethyl)-7-(2-phenylethyl)-1,4,7-thiadiazonane-3,6-dione
Molecular weight	478.655
Hydrogen bond acceptor	4
Hydrogen bond donor	3
XlogP	3.8
Synonyms	(2S,5R)-5-(4-Amino-butyl)-2-(1H-indol-3-ylmethyl)-7-phenethyl-[1,4,7]thiadiazonane-3,6-dione BDBM50082010 (6R,9S)-4-Phenethyl-6-(4-aminobutyl)-9-[(1H-indole-3-yl)methyl]-1-thia-4,7-diazacyclononane-5,8-dione
Inchi Key	AAFBBYLIBYKZEB-RPBOFIJWSA-N
Inchi ID	InChI=1S/C27H34N4O2S/c28-14-7-6-12-24-27(33)31(15-13-20-8-2-1-3-9-20)16-17-34-25(26(32)30-24)18-21-19-29-23-11-5-4-10-22(21)23/h1-5,8-11,19,24-25,29H,6-7,12-18,28H2,(H,30,32)/t24-,25+/m1/s1
PubChem CID	9982536
ChEMBL	CHEMBL137344
IUPHAR	N/A
BindingDB	50082010
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand satisfies Lipinski's rule of five.

Experimental Data

Parameter	Value	Reference	Database source
EC50	63400.0 nM	PMID10543881	BindingDB,ChEMBL

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