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

NameCHEMBL412578
Molecular formulaC51H66N10O16S2
IUPAC name2-[(4R,7S,10S,13S,16S,19R)-19-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-4-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]-7,16-bis(hydroxymethyl)-10-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-13-yl]acetic acid
Molecular weight1139.26
Hydrogen bond acceptor18
Hydrogen bond donor15
XlogP0.1
SynonymsN/A
Inchi KeyUWPVDCPXYLZNSD-JBRKIFEHSA-N
Inchi IDInChI=1S/C51H66N10O16S2/c1-26(2)17-33(43(52)69)54-45(71)35(19-29-9-13-31(65)14-10-29)56-50(76)40-24-78-79-25-41(60-44(70)34(53-27(3)64)18-28-7-5-4-6-8-28)51(77)59-38(22-62)48(74)57-37(21-42(67)68)47(73)55-36(20-30-11-15-32(66)16-12-30)46(72)58-39(23-63)49(75)61-40/h4-16,26,33-41,62-63,65-66H,17-25H2,1-3H3,(H2,52,69)(H,53,64)(H,54,71)(H,55,73)(H,56,76)(H,57,74)(H,58,72)(H,59,77)(H,60,70)(H,61,75)(H,67,68)/t33-,34-,35-,36-,37-,38-,39-,40-,41-/m0/s1
PubChem CID44277799
ChEMBLCHEMBL412578
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.

Known GPCRs

You can:

Total entries: 1
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
347548Glucagon receptorP30082GcgrRattus norvegicus (Rat)485

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