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	CHEMBL325601
Molecular formula	C29H35N3O6S
IUPAC name	methyl 6-[[2-[4-methoxy-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]-2-methylsulfanylanilino]-2-oxoethyl]amino]-6-oxohexanoate
Molecular weight	553.674
Hydrogen bond acceptor	8
Hydrogen bond donor	1
XlogP	3.7
Synonyms	BDBM50074994 L018199 5-[({[4-Methoxy-3-(2-methyl-quinolin-8-yloxymethyl)-2-methylsulfanyl-phenyl]-methyl-carbamoyl}-methyl)-carbamoyl]-pentanoic acid methyl ester
Inchi Key	DWSHMWJCXXOESP-UHFFFAOYSA-N
Inchi ID	InChI=1S/C29H35N3O6S/c1-19-13-14-20-9-8-10-24(28(20)31-19)38-18-21-23(36-3)16-15-22(29(21)39-5)32(2)26(34)17-30-25(33)11-6-7-12-27(35)37-4/h8-10,13-16H,6-7,11-12,17-18H2,1-5H3,(H,30,33)
PubChem CID	44214619
ChEMBL	CHEMBL325601
IUPHAR	N/A
BindingDB	50074994
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
70839	B2 bradykinin receptor	P30411	BDKRB2	Homo sapiens (Human)	391
70840	B2 bradykinin receptor	O70526	BDKRB2	Cavia porcellus (Guinea pig)	372

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