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

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

NameCHEMBL188651
Molecular formulaC29H39Cl2N5O3S
IUPAC name3-amino-N-[(2R)-3-(2,4-dichlorophenyl)-1-oxo-1-[4-[1-[[(2-thiophen-2-ylacetyl)amino]methyl]cyclohexyl]piperazin-1-yl]propan-2-yl]propanamide
Molecular weight608.623
Hydrogen bond acceptor6
Hydrogen bond donor3
XlogP3.4
SynonymsBDBM50168642
3-Amino-N-[(R)-1-(2,4-dichloro-benzyl)-2-oxo-2-(4-{1-[(2-thiophen-2-yl-acetylamino)-methyl]-cyclohexyl}-piperazin-1-yl)-ethyl]-propionamide
Inchi KeyAWDCZSOETVHKLV-RUZDIDTESA-N
Inchi IDInChI=1S/C29H39Cl2N5O3S/c30-22-7-6-21(24(31)18-22)17-25(34-26(37)8-11-32)28(39)35-12-14-36(15-13-35)29(9-2-1-3-10-29)20-33-27(38)19-23-5-4-16-40-23/h4-7,16,18,25H,1-3,8-15,17,19-20,32H2,(H,33,38)(H,34,37)/t25-/m1/s1
PubChem CID44397030
ChEMBLCHEMBL188651
IUPHARN/A
BindingDB50168642
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand is heavier than 500 daltons.

Experimental Data

ParameterValueReferenceDatabase source
Ki480.0 nMPMID15950470BindingDB,ChEMBL

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