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	MLS001182319
Molecular formula	C12H13N7O2S2
IUPAC name	2-[[5-(2-ethyl-5-methylpyrazol-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-5-nitro-1,3-thiazole
Molecular weight	351.403
Hydrogen bond acceptor	8
Hydrogen bond donor	0
XlogP	2.1
Synonyms	2-[[5-(2-ethyl-5-methyl-3-pyrazolyl)-4-methyl-1,2,4-triazol-3-yl]thio]-5-nitrothiazole CCG-254997 REGID_for_CID_2744279 2-[[5-(2-ethyl-5-methylpyrazol-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-5-nitro-1,3-thiazole cid_2744279 SR-01000817011-2 BDBM58440 2-[[5-(2-ethyl-5-methyl-pyrazol-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-5-nitro-1,3-thiazole SMR000568079 HMS2880I04 SR-01000817011-3 Bio8A11 Oprea1_777931 2-[[5-(2-ethyl-5-methyl-pyrazol-3-yl)-4-methyl-1,2,4-triazol-3-yl]thio]-5-nitro-thiazole CHEMBL1361740 SR-01000817011 AC1MCHZ7 MCULE-3719427866 [ Show all ]
Inchi Key	LAJNPBGTUNSKGJ-UHFFFAOYSA-N
Inchi ID	InChI=1S/C12H13N7O2S2/c1-4-18-8(5-7(2)16-18)10-14-15-11(17(10)3)23-12-13-6-9(22-12)19(20)21/h5-6H,4H2,1-3H3
PubChem CID	2744279
ChEMBL	CHEMBL1361740
IUPHAR	N/A
BindingDB	58440
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
182558	Apelin receptor	P35414	APLNR	Homo sapiens (Human)	380
182559	Glucagon-like peptide 1 receptor	P43220	GLP1R	Homo sapiens (Human)	463
182556	Lutropin-choriogonadotropic hormone receptor	P22888	LHCGR	Homo sapiens (Human)	699
485530	Parathyroid hormone/parathyroid hormone-related peptide receptor	Q03431	PTH1R	Homo sapiens (Human)	593
182555	Thyrotropin receptor	P16473	TSHR	Homo sapiens (Human)	764
182557	Type-1 angiotensin II receptor	P30556	AGTR1	Homo sapiens (Human)	359

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