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

NameCHEMBL1259042
Molecular formulaC23H24N4S
IUPAC name5-[5-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[b][1]benzothiepin-3-yl]pyrimidine
Molecular weight388.533
Hydrogen bond acceptor5
Hydrogen bond donor0
XlogP3.6
SynonymsBDBM50328488
5-(11-(4-Methylpiperazin-1-yl)-10,11-dihydrodibenzo[b,f]thiepin-2-yl)pyrimidine
Inchi KeyFVJVBIJJZNFQKE-UHFFFAOYSA-N
Inchi IDInChI=1S/C23H24N4S/c1-26-8-10-27(11-9-26)21-13-18-4-2-3-5-22(18)28-23-7-6-17(12-20(21)23)19-14-24-16-25-15-19/h2-7,12,14-16,21H,8-11,13H2,1H3
PubChem CID49781452
ChEMBLCHEMBL1259042
IUPHARN/A
BindingDB50328488
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
88219Alpha-1A adrenergic receptorP18130ADRA1ABos taurus (Bovine)466
88222Alpha-1B adrenergic receptorP18841ADRA1BMesocricetus auratus (Golden hamster)515
88220Alpha-1D adrenergic receptorP23944Adra1dRattus norvegicus (Rat)561
88221D(2) dopamine receptorP14416DRD2Homo sapiens (Human)443

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