Zhang Lab

National University of Singapore

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 ●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

GLASS

You can:

Check the ligand table for details.
Go to the GPCR list to see GPCRs with which this ligand interacts.
Go to the individual GPCR page for PubMed ID information by text mining.
Download a TSV version of all interaction data.
Go back to previous page.

Ligand

Name	CHEMBL367875
Molecular formula	C21H27N3OS
IUPAC name	6-(4-methylpiperazin-1-yl)-3-(propan-2-yloxymethyl)pyrrolo[2,1-b][1,3]benzothiazepine
Molecular weight	369.527
Hydrogen bond acceptor	4
Hydrogen bond donor	0
XlogP	3.4
Synonyms	BDBM50137985 SCHEMBL6210142 1-Isopropoxymethyl-9-(4-methyl-piperazin-1-yl)-4-thia-10a-aza-benzo[f]azulene
Inchi Key	ABCRKPVZDDXKEX-UHFFFAOYSA-N
Inchi ID	InChI=1S/C21H27N3OS/c1-16(2)25-15-17-8-9-21-24(17)14-19(23-12-10-22(3)11-13-23)18-6-4-5-7-20(18)26-21/h4-9,14,16H,10-13,15H2,1-3H3
PubChem CID	11222444
ChEMBL	CHEMBL367875
IUPHAR	N/A
BindingDB	50137985
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand satisfies Lipinski's rule of five.

Known GPCRs

You can:

Click GLASS IDs to check the association information.
Click protein names to check details of the GPCRs.
Download a TSV version of all interaction information.

GLASS ID	Name	UniProt	Gene	Species	Length
743	5-hydroxytryptamine receptor 2A	P14842	Htr2a	Rattus norvegicus (Rat)	471
742	D(1A) dopamine receptor	P18901	Drd1	Rattus norvegicus (Rat)	446
744	D(2) dopamine receptor	P61169	Drd2	Rattus norvegicus (Rat)	444
745	D(3) dopamine receptor	P19020	Drd3	Rattus norvegicus (Rat)	446

zhanglabzhanggroup.org | +65-6601-1241 | Computing 1, 13 Computing Drive, Singapore 117417