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:

Ligand

NameCHEMBL248700
Molecular formulaC27H31ClN4O2
IUPAC name(3R)-N-[(2S)-3-(4-chlorophenyl)-1-[4-(cyanomethyl)-4-methylpiperidin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
Molecular weight479.021
Hydrogen bond acceptor4
Hydrogen bond donor2
XlogP3.7
SynonymsBDBM50220709
(R)-N-((S)-3-(4-chlorophenyl)-1-(4-(cyanomethyl)-4-methylpiperidin-1-yl)-1-oxopropan-2-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
Inchi KeyANKLLTJQGBUBDD-RPWUZVMVSA-N
Inchi IDInChI=1S/C27H31ClN4O2/c1-27(10-13-29)11-14-32(15-12-27)26(34)24(16-19-6-8-22(28)9-7-19)31-25(33)23-17-20-4-2-3-5-21(20)18-30-23/h2-9,23-24,30H,10-12,14-18H2,1H3,(H,31,33)/t23-,24+/m1/s1
PubChem CID44441634
ChEMBLCHEMBL248700
IUPHARN/A
BindingDB50220709
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand satisfies Lipinski's rule of five.

Known GPCRs

You can:

Total entries: 3
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
442083Melanocortin receptor 3P41968MC3RHomo sapiens (Human)323
9642Melanocortin receptor 4P32245MC4RHomo sapiens (Human)332
442084Melanocortin receptor 5P33032MC5RHomo sapiens (Human)325

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