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	Mus musculus (Mouse)
Gene	Bdkrb2
Synonym	B2 receptor B2BKR B2BRA B2R BK-2 receptor BK2R bradykinin receptor [ Show all ]
Disease	N/A for non-human GPCRs
Length	392
Amino acid sequence	MPCSWKLLGFLSVHEPMPTAASFGIEMFNVTTQVLGSALNGTLSKDNCPDTEWWSWLNAIQAPFLWVLFLLAALENLFVLSVFFLHKNSCTVAEIYLGNLAAADLILACGLPFWAITIANNFDWVFGEVLCRVVNTMIYMNLYSSICFLMLVSIDRYLALVKTMSMGRMRGVRWAKLYSLVIWGCTLLLSSPMLVFRTMREYSEEGHNVTACVIVYPSRSWEVFTNVLLNLVGFLLPLSVITFCTVRILQVLRNNEMKKFKEVQTERKATVLVLAVLGLFVLCWVPFQISTFLDTLLRLGVLSGCWDEHAVDVITQISSYVAYSNSGLNPLVYVIVGKRFRKKSREVYRVLCQKGGCMGEPVQMENSMGTLRTSISVERQIHKLQDWAGKKQ
UniProt	P32299
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	N/A
IUPHAR	42
DrugBank	N/A

Ligand

Name	Npc 349
Molecular formula	C56H83N19O13S2
IUPAC name	(2R)-3-[(2S)-1-[(2S)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]-2-[[(2S)-2-amino-3-thiophen-2-ylpropanoyl]-[(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-thiophen-2-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)-2-[2-[[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]pentanoic acid
Molecular weight	1294.52
Hydrogen bond acceptor	22
Hydrogen bond donor	17
XlogP	-7.9
Synonyms	LS-171861 Arg-3-hyp-5-(2-thi-ala)-7-phe-8-(2-thi-ala)-bradykinin Bradykinin, arg-hyp(3)-gly-(2-thi-ala)(5)-phe(7)-(2-thi-ala)(8)- C56H83N19O13S2 [D-Arg0,Hyp2,3,Thi5,8,D-Phe7]bradykinin 111317-75-0 (mono(trifluoroacetate) salt) B 4881 GTPL675 Arg(0)-(hyp(3)-thi(5,8)-D-phe(7))-BK B-4881 Arginyl-arginyl-prolyl-hydroxyprolyl-glycl-(2-thienyl)alanyl-seryl-phenylalanyl-(2-thienyl)alanyl-arginine Bradykinin, arginyl-hydroxyproly(3)-(2-thienylalanyl)(5)-phenylalanyl(7)-(2-thienylalanine)(8)- D-Arg-(hyp(3),thi(5,8),D-phe(7))bradykinin B 6572 L-Arginine, N2-(N-(N-(N-(N-(N-(1-(1-(N2-D-arginyl-L-arginyl)-L-prolyl)-trans-4-hydroxy-L-prolyl)glycyl)-3-(2-thienyl)-L-alanyl)-L-seryl)-D-phenylalanyl)-3-(2-thienyl)-L-alanyl)- Arg-3-hyp-5,8-thi-7-phe-bradykinin B-6572 NPC-349 (Arg(0)-hyp(3)-thi(5)-phe(7)-thi(8))bradykinin B 4162 Bradykinin, D-arg(0)-hyp(3)-D-phe(7)-thi(5,8) D03RYY AC1L3XNG B-4162 [ Show all ]
Inchi Key	MHBUKMPYIGAURU-WIDHDRDXSA-N
Inchi ID	InChI=1S/C56H83N19O13S2/c57-35(13-4-17-66-53(60)61)45(80)71-38(14-5-18-67-54(62)63)50(85)74-20-6-15-42(74)44(79)34(16-19-68-55(64)65)56(52(87)88,43(78)28-70-47(82)39-24-31(77)27-69-39)75(49(84)37(59)26-33-12-8-22-90-33)51(86)40(23-30-9-2-1-3-10-30)72-48(83)41(29-76)73-46(81)36(58)25-32-11-7-21-89-32/h1-3,7-12,21-22,31,34-42,69,76-77H,4-6,13-20,23-29,57-59H2,(H,70,82)(H,71,80)(H,72,83)(H,73,81)(H,87,88)(H4,60,61,66)(H4,62,63,67)(H4,64,65,68)/t31-,34?,35-,36+,37+,38+,39+,40-,41+,42+,56-/m1/s1
PubChem CID	123973
ChEMBL	N/A
IUPHAR	675
BindingDB	N/A
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand has more than 5 hydrogen bond donor. This ligand has more than 10 hydrogen bond acceptor. This ligand is heavier than 500 daltons.

Experimental Data

Parameter	Value	Reference	Database source
IC50	1.25893 nM	PMID8302267	IUPHAR

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