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:

Go to the GPCR, ligand, or experimental data tables.
Go to the experimental data table for text mining information in PubMed ID column.
Go to the GPCR page and check other ligands which interact with it.
Go to the ligand page and check other GPCRs which it interacts with.
Go back to previous page.

GPCR

Name	B2 bradykinin receptor
Species	Cavia porcellus (Guinea pig)
Gene	BDKRB2
Synonym	B2R BK-2 receptor
Disease	N/A for non-human GPCRs
Length	372
Amino acid sequence	MFNITSQVSALNATLAQGNSCLDAEWWSWLNTIQAPFLWVLFVLAVLENIFVLSVFFLHKSSCTVAEIYLGNLAVADLILAFGLPFWAITIANNFDWLFGEVLCRMVNTMIQMNMYSSICFLMLVSIDRYLALVKTMSMGRMRGVRWAKLYSLVIWGCALLLSSPMLVFRTMKDYRDEGHNVTACLIIYPSLTWQVFTNVLLNLVGFLLPLSIITFCTVQIMQVLRNNEMQKFKEIQTERRATVLVLAVLLLFVVCWLPFQIGTFLDTLRLLGFLPGCWEHVIDLITQISSYLAYSNSCLNPLVYVIVGKRFRKKSREVYHGLCRSGGCVSEPAQSENSMGTLRTSISVDRQIHKLQDWARSSSEGTPPGLL
UniProt	O70526
Protein Data Bank	N/A
GPCR-HGmod model	N/A
3D structure model	No available structures or models
BioLiP	N/A
Therapeutic Target Database	N/A
ChEMBL	CHEMBL4111
IUPHAR	N/A
DrugBank	N/A

Ligand

Name	CHEMBL358232
Molecular formula	C25H23N3O
IUPAC name	1-ethyl-5-methyl-2-[4-[(2-methylquinolin-4-yl)oxymethyl]phenyl]pyrrole-3-carbonitrile
Molecular weight	381.479
Hydrogen bond acceptor	3
Hydrogen bond donor	0
XlogP	4.9
Synonyms	BDBM50062904 SCHEMBL7579266 1-Ethyl-5-methyl-2-[4-(2-methyl-quinolin-4-yloxymethyl)-phenyl]-1H-pyrrole-3-carbonitrile
Inchi Key	DYFGHBMXWLTOPT-UHFFFAOYSA-N
Inchi ID	InChI=1S/C25H23N3O/c1-4-28-18(3)14-21(15-26)25(28)20-11-9-19(10-12-20)16-29-24-13-17(2)27-23-8-6-5-7-22(23)24/h5-14H,4,16H2,1-3H3
PubChem CID	44369201
ChEMBL	CHEMBL358232
IUPHAR	N/A
BindingDB	50062904
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand satisfies Lipinski's rule of five.

Experimental Data

Parameter	Value	Reference	Database source
IC50	31000.0 nM	PMID9484506	BindingDB,ChEMBL

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