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	CHEMBL1258382
Molecular formula	C33H37N3OS
IUPAC name	N-[4-[4-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)piperazin-1-yl]butyl]-1-benzothiophene-2-carboxamide
Molecular weight	523.739
Hydrogen bond acceptor	4
Hydrogen bond donor	1
XlogP	7.4
Synonyms	N-[4-[4-([2.2]Paracyclophan-4-yl)piperazin-1-yl]butyl]benzo-[b]thiophenyl-2-carboxamide BDBM50328455
Inchi Key	HIGILHVUMICSAW-UHFFFAOYSA-N
Inchi ID	InChI=1S/C33H37N3OS/c37-33(32-24-29-5-1-2-6-31(29)38-32)34-17-3-4-18-35-19-21-36(22-20-35)30-23-27-12-11-25-7-9-26(10-8-25)13-15-28(30)16-14-27/h1-2,5-10,14,16,23-24H,3-4,11-13,15,17-22H2,(H,34,37)
PubChem CID	49782841
ChEMBL	CHEMBL1258382
IUPHAR	N/A
BindingDB	50328455
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand is heavier than 500 daltons. This ligand has a partition coefficient log P greater than 5.

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
115691	5-hydroxytryptamine receptor 2A	P50129	HTR2A	Sus scrofa (Pig)	470
115693	D(1A) dopamine receptor	P50130	DRD1	Sus scrofa (Pig)	446
115690	D(2) dopamine receptor	P14416	DRD2	Homo sapiens (Human)	443
115692	D(3) dopamine receptor	P35462	DRD3	Homo sapiens (Human)	400
524862	D(4) dopamine receptor	P21917	DRD4	Homo sapiens (Human)	467

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