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	CHEMBL539792
Molecular formula	C40H39Cl3N6O4
IUPAC name	N-[4-[(E)-3-[[2-[2,4-dichloro-N-methyl-3-[(2-methyl-4-piperidin-1-ylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]phenyl]pyridine-4-carboxamide;hydrochloride
Molecular weight	774.14
Hydrogen bond acceptor	7
Hydrogen bond donor	3
XlogP	None
Synonyms	N/A
Inchi Key	BZDWRTXNNUATLY-YFMOEUEHSA-N
Inchi ID	InChI=1S/C40H38Cl2N6O4.ClH/c1-26-23-34(48-21-4-3-5-22-48)30-7-6-8-35(39(30)45-26)52-25-31-32(41)14-15-33(38(31)42)47(2)37(50)24-44-36(49)16-11-27-9-12-29(13-10-27)46-40(51)28-17-19-43-20-18-28;/h6-20,23H,3-5,21-22,24-25H2,1-2H3,(H,44,49)(H,46,51);1H/b16-11+;
PubChem CID	45264749
ChEMBL	CHEMBL539792
IUPHAR	N/A
BindingDB	N/A
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand is heavier than 500 daltons. Partition coefficient log P of this ligand is not available.

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
36349	B2 bradykinin receptor	O70526	BDKRB2	Cavia porcellus (Guinea pig)	372
36350	B2 bradykinin receptor	P30411	BDKRB2	Homo sapiens (Human)	391

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