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	MLS000706839
Molecular formula	C16H13Cl3N2O3S
IUPAC name	(Z)-2,3-dichloro-3-[(2-chlorophenyl)methylsulfinyl]-N-(6-methoxypyridin-3-yl)prop-2-enamide
Molecular weight	419.701
Hydrogen bond acceptor	5
Hydrogen bond donor	1
XlogP	3.6
Synonyms	(2Z)-2,3-dichloro-3-[(2-chlorophenyl)methanesulfinyl]-N-(6-methoxypyridin-3-yl)prop-2-enamide AC1LRPAT (Z)-2,3-dichloro-3-[(2-chlorophenyl)methylsulfinyl]-N-(6-methoxy-3-pyridinyl)-2-propenamide 2,3-dichloro-3-[(2-chlorobenzyl)sulfinyl]-N-(6-methoxy-3-pyridinyl)acrylamide HMS2626M14 (Z)-2,3-bis(chloranyl)-3-[(2-chlorophenyl)methylsulfinyl]-N-(6-methoxypyridin-3-yl)prop-2-enamide AKOS005075099 MolPort-002-851-113 (Z)-2,3-dichloro-3-[(2-chlorophenyl)methylsulfinyl]-N-(6-methoxypyridin-3-yl)prop-2-enamide CHEMBL1382438 337922-38-0 MLS-0253403.0001 (Z)-2,3-dichloro-3-(2-chlorobenzyl)sulfinyl-N-(6-methoxy-3-pyridyl)acrylamide BDBM61541 SMR000334342 10K-372S cid_1475345 [ Show all ]
Inchi Key	KGNTURBTSFOMRB-CCEZHUSRSA-N
Inchi ID	InChI=1S/C16H13Cl3N2O3S/c1-24-13-7-6-11(8-20-13)21-16(22)14(18)15(19)25(23)9-10-4-2-3-5-12(10)17/h2-8H,9H2,1H3,(H,21,22)/b15-14+
PubChem CID	1475345
ChEMBL	CHEMBL1382438
IUPHAR	N/A
BindingDB	N/A
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
168659	G-protein coupled receptor 55	Q9Y2T6	GPR55	Homo sapiens (Human)	319
168662	Glucagon-like peptide 1 receptor	P43220	GLP1R	Homo sapiens (Human)	463
168660	Lutropin-choriogonadotropic hormone receptor	P22888	LHCGR	Homo sapiens (Human)	699
168664	Neuropeptide S receptor	Q6W5P4	NPSR1	Homo sapiens (Human)	371
483786	Parathyroid hormone/parathyroid hormone-related peptide receptor	Q03431	PTH1R	Homo sapiens (Human)	593
168661	Thyrotropin receptor	P16473	TSHR	Homo sapiens (Human)	764
168663	Type-1 angiotensin II receptor	P30556	AGTR1	Homo sapiens (Human)	359

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