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

NameCHEMBL236659
Molecular formulaC28H36N4O5S
IUPAC nameN-[1-[[(2S)-1-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-1-oxo-3-phenylpropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]-1-benzothiophene-2-carboxamide
Molecular weight540.679
Hydrogen bond acceptor7
Hydrogen bond donor4
XlogP2.6
SynonymsBDBM50003010
Inchi KeyBDKNKWVGMGUBOG-QFIPXVFZSA-N
Inchi IDInChI=1S/C28H36N4O5S/c1-28(2,32-26(34)24-19-21-10-6-7-11-23(21)38-24)27(35)31-22(18-20-8-4-3-5-9-20)25(33)30-13-15-37-17-16-36-14-12-29/h3-11,19,22H,12-18,29H2,1-2H3,(H,30,33)(H,31,35)(H,32,34)/t22-/m0/s1
PubChem CID44434175
ChEMBLCHEMBL236659
IUPHARN/A
BindingDB50003010
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand is heavier than 500 daltons.

Known GPCRs

You can:

Total entries: 1
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
21021Substance-K receptorP21452TACR2Homo sapiens (Human)398

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