Zhang Lab

University of Michigan

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 ●DMFold ●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	Adenosine receptor A2b
Species	Homo sapiens (Human)
Gene	ADORA2B
Synonym	adenosine receptor A2b A2BR A2B receptor A2b
Disease	Paroxysmal supraventricular tachycardia Non-insulin dependent diabetes Hypertension Herpes simplex virus infection Apnea Asthma [ Show all ]
Length	332
Amino acid sequence	MLLETQDALYVALELVIAALSVAGNVLVCAAVGTANTLQTPTNYFLVSLAAADVAVGLFAIPFAITISLGFCTDFYGCLFLACFVLVLTQSSIFSLLAVAVDRYLAICVPLRYKSLVTGTRARGVIAVLWVLAFGIGLTPFLGWNSKDSATNNCTEPWDGTTNESCCLVKCLFENVVPMSYMVYFNFFGCVLPPLLIMLVIYIKIFLVACRQLQRTELMDHSRTTLQREIHAAKSLAMIVGIFALCWLPVHAVNCVTLFQPAQGKNKPKWAMNMAILLSHANSVVNPIVYAYRNRDFRYTFHKIISRYLLCQADVKSGNGQAGVQPALGVGL
UniProt	P29275
Protein Data Bank	N/A
GPCR-HGmod model	P29275
3D structure model	This predicted structure model is from GPCR-EXP P29275.
BioLiP	N/A
Therapeutic Target Database	T86679
ChEMBL	CHEMBL255
IUPHAR	20
DrugBank	BE0000241

Ligand

Name	FK-453
Molecular formula	C23H25N3O2
IUPAC name	(E)-1-[(2R)-2-(2-hydroxyethyl)piperidin-1-yl]-3-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)prop-2-en-1-one
Molecular weight	375.472
Hydrogen bond acceptor	3
Hydrogen bond donor	1
XlogP	3.2
Synonyms	1-[2-(2-Hydroxy-ethyl)-piperidin-1-yl]-3-(2-phenyl-pyrazolo[1,5-a]pyridin-3-yl)-propenone C23H25N3O2 FR 113453 SCHEMBL3074643 (+)-(R)-(1-(E)-3-(2-phenylpyrazolo(1,5-a)pyridin-3-yl)acryl)-2-piperidine ethanol 2-Propen-1-one,1-[(2R)-2-(2-hydroxyethyl)-1-piperidinyl]-3-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)-,(2E)- D01VPK FR113452 (R)-1-(2-(2-hydroxyethyl)piperidin-1-yl)-3-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)prop-2-en-1-one AC1O5QYH FK453 LS-115475 121524-18-3 FR-113453 ZINC1486608 (E)-1-[(2R)-2-(2-hydroxyethyl)piperidin-1-yl]-3-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)prop-2-en-1-one FK 453 FR113453 (R-(E))-1-(1-Oxo-3-(2-phenylpyrazolo(1,5-a)pyridin-3-yl)-2-propenyl)-2-piperidineethanol BDBM50079652 FR 113452 SCHEMBL2826910 (+)-(R)-((E)-3-(2-Phenylpyrazolo(1,5-a)pyridin-3-yl)acryloyl)-2-piperidineethanol 2-Piperidineethanol, 1-(1-oxo-3-(2-phenylpyrazolo(1,5-a)pyridin-3-yl)-2-propenyl)-, (R-(E))- CHEMBL440115 FR-453 (E)-1-[(R)-2-(2-Hydroxy-ethyl)-piperidin-1-yl]-3-(2-phenyl-pyrazolo[1,5-a]pyridin-3-yl)-propenone GTPL5606 [ Show all ]
Inchi Key	OPLOPFHUHFGKMJ-JXOMPUQVSA-N
Inchi ID	InChI=1S/C23H25N3O2/c27-17-14-19-10-4-6-15-25(19)22(28)13-12-20-21-11-5-7-16-26(21)24-23(20)18-8-2-1-3-9-18/h1-3,5,7-9,11-13,16,19,27H,4,6,10,14-15,17H2/b13-12+/t19-/m1/s1
PubChem CID	6439091
ChEMBL	CHEMBL440115
IUPHAR	5606
BindingDB	50079652
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	980.0 nM	PMID11170626	BindingDB
IC50	980.0 nM	PMID11170626	ChEMBL
Ki	980.0 nM	PMID16518376	IUPHAR

zhanglabzhanggroup.org | (734) 647-1549 | 100 Washtenaw Avenue, Ann Arbor, MI 48109-2218