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

NameCHEMBL223993
Molecular formulaC39H48N6O9
IUPAC name(2S,5S,8R,12R)-5,8-dibenzyl-2-(1H-indol-3-ylmethyl)-12-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-tetrone
Molecular weight744.846
Hydrogen bond acceptor10
Hydrogen bond donor11
XlogP0.4
SynonymsN/A
Inchi KeyHYGMTQWZNZMJMO-TZRHQADPSA-N
Inchi IDInChI=1S/C39H48N6O9/c46-22-33(48)36(51)35(50)32(47)21-41-29-18-34(49)44-31(17-25-19-40-28-14-8-7-13-27(25)28)39(54)45-30(16-24-11-5-2-6-12-24)38(53)43-26(20-42-37(29)52)15-23-9-3-1-4-10-23/h1-14,19,26,29-33,35-36,40-41,46-48,50-51H,15-18,20-22H2,(H,42,52)(H,43,53)(H,44,49)(H,45,54)/t26-,29-,30+,31+,32+,33-,35-,36-/m1/s1
PubChem CID11274473
ChEMBLCHEMBL223993
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: 2
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
127004Substance-K receptorP21452TACR2Homo sapiens (Human)398
127005Substance-K receptorP16610Tacr2Rattus norvegicus (Rat)390

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