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	SMR000221222
Molecular formula	C34H29N3O3
IUPAC name	None
Molecular weight	527.624
Hydrogen bond acceptor	4
Hydrogen bond donor	2
XlogP	4.9
Synonyms	CHEMBL1461508 MCULE-2488468941 BDBM79541 MolPort-002-645-906 cid_4898241 AC1NL2K7 MLS000331108 1005072-60-5 HMS2568C12 AKOS032395645 MLS003904059 [ Show all ]
Inchi Key	DEXFPUZLJYSAEO-UHFFFAOYSA-N
Inchi ID	InChI=1S/C34H29N3O3/c1-2-20-13-16-27-25(18-20)34(32(40)36-27)33(24-10-5-6-11-26(24)35-31(33)39)29(28-12-7-17-37(28)34)30(38)23-15-14-21-8-3-4-9-22(21)19-23/h3-6,8-11,13-16,18-19,28-29H,2,7,12,17H2,1H3,(H,35,39)(H,36,40)
PubChem CID	4898241
ChEMBL	CHEMBL1461508
IUPHAR	N/A
BindingDB	79541
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand is heavier than 500 daltons.

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
58229	Glucagon-like peptide 1 receptor	P43220	GLP1R	Homo sapiens (Human)	463
58228	Neuropeptide S receptor	Q6W5P4	NPSR1	Homo sapiens (Human)	371
58230	Neurotensin receptor type 1	P30989	NTSR1	Homo sapiens (Human)	418

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