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

NameCHEMBL362060
Molecular formulaC18H19N3OS
IUPAC name6-(4-methylpiperazin-1-yl)pyrrolo[2,1-b][1,3]benzothiazepine-3-carbaldehyde
Molecular weight325.43
Hydrogen bond acceptor4
Hydrogen bond donor0
XlogP2.7
SynonymsSCHEMBL6209665
9-(4-Methyl-piperazin-1-yl)-4-thia-10a-aza-benzo[f]azulene-1-carbaldehyde
BDBM50137984
Inchi KeyBNUHYEGPJNDGQR-UHFFFAOYSA-N
Inchi IDInChI=1S/C18H19N3OS/c1-19-8-10-20(11-9-19)16-12-21-14(13-22)6-7-18(21)23-17-5-3-2-4-15(16)17/h2-7,12-13H,8-11H2,1H3
PubChem CID9945168
ChEMBLCHEMBL362060
IUPHARN/A
BindingDB50137984
DrugBankN/A

Structure

SDF download

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

Known GPCRs

You can:

Total entries: 4
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
284555-hydroxytryptamine receptor 2AP14842Htr2aRattus norvegicus (Rat)471
28454D(1A) dopamine receptorP18901Drd1Rattus norvegicus (Rat)446
28453D(2) dopamine receptorP61169Drd2Rattus norvegicus (Rat)444
28456D(3) dopamine receptorP19020Drd3Rattus norvegicus (Rat)446

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