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	Rattus norvegicus (Rat)
Gene	Bdkrb2
Synonym	B2 receptor B2BKR B2BRA BK-2 receptor BK2R bradykinin receptor B2R [ Show all ]
Disease	N/A for non-human GPCRs
Length	396
Amino acid sequence	MDTRSSLCPKTQAVVAVFWGPGCHLSTCIEMFNITTQALGSAHNGTFSEVNCPDTEWWSWLNAIQAPFLWVLFLLAALENIFVLSVFCLHKTNCTVAEIYLGNLAAADLILACGLPFWAITIANNFDWLFGEVLCRVVNTMIYMNLYSSICFLMLVSIDRYLALVKTMSMGRMRGVRWAKLYSLVIWSCTLLLSSPMLVFRTMKDYREEGHNVTACVIVYPSRSWEVFTNMLLNLVGFLLPLSIITFCTVRIMQVLRNNEMKKFKEVQTEKKATVLVLAVLGLFVLCWFPFQISTFLDTLLRLGVLSGCWNERAVDIVTQISSYVAYSNSCLNPLVYVIVGKRFRKKSREVYQAICRKGGCMGESVQMENSMGTLRTSISVDRQIHKLQDWAGNKQ
UniProt	P25023
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	CHEMBL2501
IUPHAR	42
DrugBank	N/A

Ligand

Name	CHEMBL2372283
Molecular formula	C60H91N19O13
IUPAC name	(2S)-2-[[2-[[(3R)-2-[(2S)-2-[[(2S)-2-[[2-[[(2R,4S)-1-[(2R)-1-[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-cyclohexylamino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid
Molecular weight	1286.51
Hydrogen bond acceptor	17
Hydrogen bond donor	15
XlogP	-6.2
Synonyms	BDBM50408057
Inchi Key	HIVIYYXFNBXNOX-NATNQOKQSA-N
Inchi ID	InChI=1S/C60H91N19O13/c61-40(19-9-23-68-58(62)63)50(84)74-41(20-10-24-69-59(64)65)53(87)76-26-12-22-45(76)55(89)79-32-39(81)29-46(79)52(86)71-30-48(82)73-43(27-35-13-3-1-4-14-35)51(85)75-44(34-80)54(88)78-31-37-16-8-7-15-36(37)28-47(78)56(90)77(38-17-5-2-6-18-38)33-49(83)72-42(57(91)92)21-11-25-70-60(66)67/h1,3-4,7-8,13-16,38-47,80-81H,2,5-6,9-12,17-34,61H2,(H,71,86)(H,72,83)(H,73,82)(H,74,84)(H,75,85)(H,91,92)(H4,62,63,68)(H4,64,65,69)(H4,66,67,70)/t39-,40-,41-,42-,43-,44-,45+,46+,47+/m0/s1
PubChem CID	73354747
ChEMBL	CHEMBL2372283
IUPHAR	N/A
BindingDB	50408057
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
Kd	1.62 nM	PMID8691478	BindingDB
Kd	1.622 nM	PMID8691478	ChEMBL

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