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

NameCHEMBL1259080
Molecular formulaC27H30N2S
IUPAC name1-[3-(2,3-dimethylphenyl)-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]-4-methylpiperazine
Molecular weight414.611
Hydrogen bond acceptor3
Hydrogen bond donor0
XlogP6.1
SynonymsBDBM50328493
1-(8-(2,3-Dimethylphenyl)-10,11-dihydrodibenzo[b,f]thiepin-10-yl)-4-methylpiperazine
Inchi KeyALJFHHUCGXIRIJ-UHFFFAOYSA-N
Inchi IDInChI=1S/C27H30N2S/c1-19-7-6-9-23(20(19)2)21-11-12-27-24(17-21)25(29-15-13-28(3)14-16-29)18-22-8-4-5-10-26(22)30-27/h4-12,17,25H,13-16,18H2,1-3H3
PubChem CID49781679
ChEMBLCHEMBL1259080
IUPHARN/A
BindingDB50328493
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand has a partition coefficient log P greater than 5.

Known GPCRs

You can:

Total entries: 4
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
8313Alpha-1A adrenergic receptorP18130ADRA1ABos taurus (Bovine)466
8311Alpha-1B adrenergic receptorP18841ADRA1BMesocricetus auratus (Golden hamster)515
8314Alpha-1D adrenergic receptorP23944Adra1dRattus norvegicus (Rat)561
8312D(2) dopamine receptorP14416DRD2Homo sapiens (Human)443

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