Home Research COVID-19 Services Publications People Teaching Job Opening News Forum Lab Only
Online Services

●I-TASSER ●D-I-TASSER ●I-TASSER-MTD ●C-I-TASSER ●CR-I-TASSER ●QUARK ●C-QUARK ●D-QUARK ●DRfold ●DRfold2 ●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 ●TCRfinder

●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 ●DeepMSA2 ●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

You can:

GPCR

NameMelanocortin receptor 5
SpeciesHomo sapiens (Human)
GeneMC5R
Synonymmelanocortin receptor 5
MC5R
MC5-R
MC5 receptor
MC-2
DiseaseAcne vulgaris
Seborrhea
Length325
Amino acid sequenceMNSSFHLHFLDLNLNATEGNLSGPNVKNKSSPCEDMGIAVEVFLTLGVISLLENILVIGAIVKNKNLHSPMYFFVCSLAVADMLVSMSSAWETITIYLLNNKHLVIADAFVRHIDNVFDSMICISVVASMCSLLAIAVDRYVTIFYALRYHHIMTARRSGAIIAGIWAFCTGCGIVFILYSESTYVILCLISMFFAMLFLLVSLYIHMFLLARTHVKRIAALPGASSARQRTSMQGAVTVTMLLGVFTVCWAPFFLHLTLMLSCPQNLYCSRFMSHFNMYLILIMCNSVMDPLIYAFRSQEMRKTFKEIICCRGFRIACSFPRRD
UniProtP33032
Protein Data BankN/A
GPCR-HGmod modelP33032
3D structure modelThis predicted structure model is from GPCR-EXP P33032.
BioLiPN/A
Therapeutic Target DatabaseT95302
ChEMBLCHEMBL4608
IUPHAR286
DrugBankN/A

Ligand

NameCID 44363975
Molecular formulaC73H98N22O13S2
IUPAC name(4R,7S,10S,13R,16S,22S)-22-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-N-[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-13-benzyl-10-[3-(diaminomethylideneamino)propyl]-16-(1H-imidazol-4-ylmethyl)-7-(1H-indol-3-ylmethyl)-23,23-dimethyl-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carboxamide
Molecular weight1555.85
Hydrogen bond acceptor19
Hydrogen bond donor20
XlogP-0.2
SynonymsN/A
Inchi KeyAVXIGOUSBQQJBP-YEUVXTHWSA-N
Inchi IDInChI=1S/C73H98N22O13S2/c1-40(2)59(94-61(99)48(74)29-43-23-25-46(96)26-24-43)69(107)95-60-70(108)85-37-58(98)87-55(33-45-35-80-39-86-45)67(105)91-53(31-42-17-9-6-10-18-42)65(103)88-50(21-13-27-81-71(76)77)64(102)92-54(32-44-34-83-49-20-12-11-19-47(44)49)66(104)93-56(38-109-110-73(60,3)4)68(106)89-51(22-14-28-82-72(78)79)63(101)90-52(62(100)84-36-57(75)97)30-41-15-7-5-8-16-41/h5-12,15-20,23-26,34-35,39-40,48,50-56,59-60,83,96H,13-14,21-22,27-33,36-38,74H2,1-4H3,(H2,75,97)(H,80,86)(H,84,100)(H,85,108)(H,87,98)(H,88,103)(H,89,106)(H,90,101)(H,91,105)(H,92,102)(H,93,104)(H,94,99)(H,95,107)(H4,76,77,81)(H4,78,79,82)/t48-,50-,51-,52-,53+,54-,55-,56-,59-,60-/m0/s1
PubChem CID44363975
ChEMBLCHEMBL409049
IUPHARN/A
BindingDB50134944
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand has more than 5 hydrogen bond donor.
This ligand has more than 10 hydrogen bond acceptor.
This ligand is heavier than 500 daltons.

Experimental Data

ParameterValueReferenceDatabase source
EC50<10000.0 nMPMID14584947BindingDB,ChEMBL
Ki1700.0 nMPMID14584947BindingDB,ChEMBL

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