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

NameCHEMBL3349683
Molecular formulaC42H51N7O7S
IUPAC name3-[(2S,5S,8S,11S,14S,17R)-14-benzyl-11-methyl-2-(2-methylpropyl)-5-(2-methylsulfanylethyl)-11-naphthalen-1-yl-3,6,9,12,15,20-hexaoxo-1,4,7,10,13,16-hexazabicyclo[15.2.1]icos-18-en-8-yl]propanamide
Molecular weight797.972
Hydrogen bond acceptor8
Hydrogen bond donor6
XlogP3.6
SynonymsN/A
Inchi KeyGDQSRKJCPHKNRU-FOXAOFGYSA-N
Inchi IDInChI=1S/C42H51N7O7S/c1-25(2)23-34-39(54)45-31(20-22-57-4)36(51)44-30(17-18-35(43)50)38(53)48-42(3,29-16-10-14-27-13-8-9-15-28(27)29)41(56)47-33(24-26-11-6-5-7-12-26)37(52)46-32-19-21-49(34)40(32)55/h5-16,19,21,25,30-34H,17-18,20,22-24H2,1-4H3,(H2,43,50)(H,44,51)(H,45,54)(H,46,52)(H,47,56)(H,48,53)/t30-,31-,32+,33-,34-,42-/m0/s1
PubChem CID118718513
ChEMBLCHEMBL3349683
IUPHARN/A
BindingDBN/A
DrugBankN/A

Structure

SDF download

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

Known GPCRs

You can:

Total entries: 1
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
445446Substance-K receptorP16610Tacr2Rattus norvegicus (Rat)390

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