Zhang Lab

University of Michigan

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 ●DMFold ●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	MLS000520994
Molecular formula	C16H13N5O4S2
IUPAC name	3-[[7-(1,3-benzothiazol-2-ylsulfanyl)-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]propan-1-ol
Molecular weight	403.431
Hydrogen bond acceptor	10
Hydrogen bond donor	2
XlogP	4.1
Synonyms	BDBM33096 MolPort-007-930-150 3-[[7-(1,3-benzothiazol-2-ylthio)-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]-1-propanol cid_11957180 SR-01000583855-1 MCULE-5681028139 ZINC8667024 SMR000131403 3-[[7-(1,3-benzothiazol-2-ylthio)-4-nitro-benzofurazan-5-yl]amino]propan-1-ol EU-0030298 UNM-0000306193 AKOS002109272 3-[[7-(1,3-benzothiazol-2-ylsulfanyl)-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]propan-1-ol CHEMBL1327721 SR-01000583855 3-{[7-(1,3-benzothiazol-2-ylthio)-4-nitro-2,1,3-benzoxadiazol-5-yl]amino}propan-1-ol HMS2460B09 UNM000011093501 [ Show all ]
Inchi Key	BDNBQEJUOYJFPM-UHFFFAOYSA-N
Inchi ID	InChI=1S/C16H13N5O4S2/c22-7-3-6-17-10-8-12(13-14(20-25-19-13)15(10)21(23)24)27-16-18-9-4-1-2-5-11(9)26-16/h1-2,4-5,8,17,22H,3,6-7H2
PubChem CID	11957180
ChEMBL	CHEMBL1327721
IUPHAR	N/A
BindingDB	33096
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
21090	Apelin receptor	P35414	APLNR	Homo sapiens (Human)	380
21089	Neuropeptide S receptor	Q6W5P4	NPSR1	Homo sapiens (Human)	371
21088	Type-1 angiotensin II receptor	P30556	AGTR1	Homo sapiens (Human)	359

zhanglabzhanggroup.org | (734) 647-1549 | 100 Washtenaw Avenue, Ann Arbor, MI 48109-2218