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	Cuspin-1
Molecular formula	C13H10BrNO
IUPAC name	(5-bromopyridin-3-yl)-(4-methylphenyl)methanone
Molecular weight	276.133
Hydrogen bond acceptor	2
Hydrogen bond donor	0
XlogP	3.3
Synonyms	AS-16529 Cuspin-1, >=98% (HPLC) SMR000068964 (5-bromopyridin-3-yl)-(4-methylphenyl)methanone MCULE-7702384605 ST50009345 (5-bromanylpyridin-3-yl)-(4-methylphenyl)methanone AKOS000634628 cid_2055944 Oprea1_228601 ZINC2484217 (5-bromo-3-pyridyl)-(p-tolyl)methanone 3-bromo-5-(4-methylbenzoyl)pyridine BAS 01416453 HMS1370H19 SR-01000453783 5-bromo(3-pyridyl) 4-methylphenyl ketone CHEMBL1413642 MLS000052941 SYN5169 (5-bromo-3-pyridinyl)(4-methylphenyl)methanone AOB4423 Oprea1_626199 (5-Bromo-pyridin-3-yl)-p-tolyl-methanone 337932-29-3 BDBM37130 HMS2366E14 SR-01000453783-1 AC1M0SO1 ChemDiv2_000525 MolPort-001-011-912 Z2301438449 (5-bromo-3-pyridinyl)-(4-methylphenyl)methanone [ Show all ]
Inchi Key	AJZRSLVRFSCCIL-UHFFFAOYSA-N
Inchi ID	InChI=1S/C13H10BrNO/c1-9-2-4-10(5-3-9)13(16)11-6-12(14)8-15-7-11/h2-8H,1H3
PubChem CID	2055944
ChEMBL	CHEMBL1413642
IUPHAR	N/A
BindingDB	37130
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
7362	Glucagon-like peptide 1 receptor	P43220	GLP1R	Homo sapiens (Human)	463
7361	Sphingosine 1-phosphate receptor 1	P21453	S1PR1	Homo sapiens (Human)	382

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