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	CHEMBL244161
Molecular formula	C27H38N4O
IUPAC name	6-[4-[2-(methylamino)phenyl]piperazin-1-yl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)hexanamide
Molecular weight	434.628
Hydrogen bond acceptor	4
Hydrogen bond donor	2
XlogP	4.4
Synonyms	BDBM21385 Piperazinehexanamide derivative, 23 6-{4-[2-(methylamino)phenyl]piperazin-1-yl}-N-(1,2,3,4-tetrahydronaphthalen-1-yl)hexanamide
Inchi Key	MOARTSKNGANIHC-UHFFFAOYSA-N
Inchi ID	InChI=1S/C27H38N4O/c1-28-25-13-6-7-15-26(25)31-20-18-30(19-21-31)17-8-2-3-16-27(32)29-24-14-9-11-22-10-4-5-12-23(22)24/h4-7,10,12-13,15,24,28H,2-3,8-9,11,14,16-21H2,1H3,(H,29,32)
PubChem CID	24768520
ChEMBL	CHEMBL244161
IUPHAR	N/A
BindingDB	21385
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
210235	5-hydroxytryptamine receptor 1A	P08908	HTR1A	Homo sapiens (Human)	422
210236	5-hydroxytryptamine receptor 2A	P14842	Htr2a	Rattus norvegicus (Rat)	471
210232	5-hydroxytryptamine receptor 7	P32305	Htr7	Rattus norvegicus (Rat)	448
210233	5-hydroxytryptamine receptor 7	P50407	HTR7	Cavia porcellus (Guinea pig)	446
210234	D(2) dopamine receptor	P14416	DRD2	Homo sapiens (Human)	443

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