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	CHEMBL604999
Molecular formula	C24H18ClF2N7O4
IUPAC name	N-[5-[[4-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-fluorophenyl]methylamino]-1H-pyrazol-4-yl]-3-methoxy-1,2-oxazole-5-carboxamide
Molecular weight	541.9
Hydrogen bond acceptor	11
Hydrogen bond donor	3
XlogP	4.7
Synonyms	BDBM50309024 N-(3-((5''-chloro-3,3''-difluoro-2''-(5-methyl-1,2,4-oxadiazol-3-yl)biphenyl-4-yl)methylamino)-1H-pyrazol-4-yl)-3-methoxyisoxazole-5-carboxamide
Inchi Key	CKDCETIXLNSACD-UHFFFAOYSA-N
Inchi ID	InChI=1S/C24H18ClF2N7O4/c1-11-30-23(34-37-11)21-15(6-14(25)7-17(21)27)12-3-4-13(16(26)5-12)9-28-22-18(10-29-32-22)31-24(35)19-8-20(36-2)33-38-19/h3-8,10H,9H2,1-2H3,(H,31,35)(H2,28,29,32)
PubChem CID	46230354
ChEMBL	CHEMBL604999
IUPHAR	N/A
BindingDB	50309024
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand has more than 10 hydrogen bond acceptor. 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
43927	B1 bradykinin receptor	P46663	BDKRB1	Homo sapiens (Human)	353

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