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

NameCHEMBL200041
Molecular formulaC26H31N3OS
IUPAC name3-[[(2R)-2-[(1R)-2-[[1-(1-benzothiophen-3-yl)-2-methylpropan-2-yl]amino]-1-hydroxyethyl]pyrrolidin-1-yl]methyl]benzonitrile
Molecular weight433.614
Hydrogen bond acceptor5
Hydrogen bond donor2
XlogP4.6
SynonymsBDBM50175358
3-(((R)-2-((R)-2-(1-(benzo[b]thiophen-3-yl)-2-methylpropan-2-ylamino)-1-hydroxyethyl)pyrrolidin-1-yl)methyl)benzonitrile
Inchi KeyBNJSVXAJEDIILM-DNQXCXABSA-N
Inchi IDInChI=1S/C26H31N3OS/c1-26(2,14-21-18-31-25-11-4-3-9-22(21)25)28-16-24(30)23-10-6-12-29(23)17-20-8-5-7-19(13-20)15-27/h3-5,7-9,11,13,18,23-24,28,30H,6,10,12,14,16-17H2,1-2H3/t23-,24-/m1/s1
PubChem CID44405884
ChEMBLCHEMBL200041
IUPHARN/A
BindingDB50175358
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand satisfies Lipinski's rule of five.

Known GPCRs

You can:

Total entries: 1
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
28186Extracellular calcium-sensing receptorP41180CASRHomo sapiens (Human)1078

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