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 ●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

●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

NameCHEMBL404944
Molecular formulaC79H102N12O13
IUPAC name(2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-(pentan-3-ylamino)hexanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]-N-[(2S)-1-amino-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
Molecular weight1427.76
Hydrogen bond acceptor14
Hydrogen bond donor13
XlogP8.2
SynonymsN/A
Inchi KeyJWNNSXGVVPYHJL-QOUQCKLXSA-N
Inchi IDInChI=1S/C79H102N12O13/c1-7-59(8-2)81-39-21-20-31-61(71(96)85-64(44-53-25-14-10-15-26-53)75(100)89-67(41-49(3)4)79(104)91-40-22-32-69(91)78(103)82-50(5)70(80)95)84-73(98)66(46-55-34-37-60(94)38-35-55)88-77(102)68(48-92)90-76(101)65(45-54-27-16-11-17-28-54)87-74(99)63(43-52-23-12-9-13-24-52)86-72(97)62(83-51(6)93)47-56-33-36-57-29-18-19-30-58(57)42-56/h9-19,23-30,33-38,42,49-50,59,61-69,81,92,94H,7-8,20-22,31-32,39-41,43-48H2,1-6H3,(H2,80,95)(H,82,103)(H,83,93)(H,84,98)(H,85,96)(H,86,97)(H,87,99)(H,88,102)(H,89,100)(H,90,101)/t50-,61-,62-,63-,64-,65-,66-,67-,68-,69+/m0/s1
PubChem CID44377044
ChEMBLCHEMBL404944
IUPHARN/A
BindingDBN/A
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.
This ligand has a partition coefficient log P greater than 5.

Known GPCRs

You can:

Total entries: 1
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
161752Lutropin-choriogonadotropic hormone receptorP16235LhcgrRattus norvegicus (Rat)700

zhanglabzhanggroup.org | (734) 647-1549 | 100 Washtenaw Avenue, Ann Arbor, MI 48109-2218