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	CHEMBL1784932
Molecular formula	C40H56N6O5S
IUPAC name	5-(dimethylamino)-N-[7-[2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-7a-yl]heptyl]naphthalene-1-sulfonamide
Molecular weight	732.985
Hydrogen bond acceptor	9
Hydrogen bond donor	1
XlogP	6.5
Synonyms	BDBM50345696 5-(Dimethylamino)-N-{7-[2-{4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl}-1,3-dioxotetrahydro-1H-pyrrolo[1,2-c]imidazol-7a(5H)-yl]heptyl}naphthalene-1-sulfonamide
Inchi Key	AFNGHTWCRNTHHB-UHFFFAOYSA-N
Inchi ID	InChI=1S/C40H56N6O5S/c1-42(2)34-19-13-17-33-32(34)16-14-21-37(33)52(49,50)41-24-10-6-4-5-9-22-40-23-15-27-46(40)39(48)45(38(40)47)26-12-11-25-43-28-30-44(31-29-43)35-18-7-8-20-36(35)51-3/h7-8,13-14,16-21,41H,4-6,9-12,15,22-31H2,1-3H3
PubChem CID	54582466
ChEMBL	CHEMBL1784932
IUPHAR	N/A
BindingDB	50345696
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
4289	5-hydroxytryptamine receptor 1A	P08908	HTR1A	Homo sapiens (Human)	422

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