Home Research Services Publications People Teaching Job Opening Facilities News Forum Lab Only
Online Services

I-TASSER QUARK LOMETS COACH COFACTOR MetaGO MUSTER SEGMER FG-MD ModRefiner REMO DEMO SPRING COTH BSpred SVMSEQ ANGLOR BSP-SLIM SAXSTER ThreaDom ThreaDomEx EvoDesign GPCR-I-TASSER BindProf BindProfX ResQ IonCom STRUM DAMpred

TM-score TM-align MM-align RNA-align NW-align LS-align EDTSurf MVP MVP-Fit SPICKER HAAD PSSpred 3DRobot MR-REX I-TASSER-MR NeBcon WDL-RF ATPbind DockRMSD

BioLiP E. coli GLASS GPCR-HGmod GPCR-RD GPCR-EXP TM-fold DECOYS POTENTIAL RW/RWplus HPSF THE-DB CASP7 CASP8 CASP9 CASP10 CASP11 CASP12 CASP13

You can:

Ligand

NameCHEMBL242626
Molecular formulaC36H40N6O4S
IUPAC nameN-[1-[[(2R)-1-oxo-1-[[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]amino]-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide
Molecular weight652.814
Hydrogen bond acceptor7
Hydrogen bond donor3
XlogP4.6
SynonymsN/A
Inchi KeyAEOVOIWFGWYZOP-MUUNZHRXSA-N
Inchi IDInChI=1S/C36H40N6O4S/c43-32(42-22-20-41(21-23-42)31-14-6-9-18-37-31)15-19-38-33(44)28(24-26-10-2-1-3-11-26)39-35(46)36(16-7-8-17-36)40-34(45)30-25-27-12-4-5-13-29(27)47-30/h1-6,9-14,18,25,28H,7-8,15-17,19-24H2,(H,38,44)(H,39,46)(H,40,45)/t28-/m1/s1
PubChem CID10122346
ChEMBLCHEMBL242626
IUPHARN/A
BindingDBN/A
DrugBankN/A

Structure

SDF download

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

Known GPCRs

You can:

Total entries: 2
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
3694Substance-K receptorP21452TACR2Homo sapiens (Human)398
3695Substance-K receptorQ64077TACR2Cavia porcellus (Guinea pig)402

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