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	Alpha-2A adrenergic receptor
Species	Homo sapiens (Human)
Gene	ADRA2A
Synonym	alpha2D alpha2A-AR alpha2A-adrenoceptor alpha2A-adrenergic receptor alpha2A Alpha-2AAR Adra-2 Adra-2a ADRA2 ADRA2R Adrenergic alpha 2A receptor adrenergic receptor Alpha-2 adrenergic receptor subtype C10 Alpha-2A adrenoceptor Alpha-2A adrenoreceptor [ Show all ]
Disease	Attention deficit hyperactivity disorder Sexual dysfunction Pain
Length	450
Amino acid sequence	MGSLQPDAGNASWNGTEAPGGGARATPYSLQVTLTLVCLAGLLMLLTVFGNVLVIIAVFTSRALKAPQNLFLVSLASADILVATLVIPFSLANEVMGYWYFGKAWCEIYLALDVLFCTSSIVHLCAISLDRYWSITQAIEYNLKRTPRRIKAIIITVWVISAVISFPPLISIEKKGGGGGPQPAEPRCEINDQKWYVISSCIGSFFAPCLIMILVYVRIYQIAKRRTRVPPSRRGPDAVAAPPGGTERRPNGLGPERSAGPGGAEAEPLPTQLNGAPGEPAPAGPRDTDALDLEESSSSDHAERPPGPRRPERGPRGKGKARASQVKPGDSLPRRGPGATGIGTPAAGPGEERVGAAKASRWRGRQNREKRFTFVLAVVIGVFVVCWFPFFFTYTLTAVGCSVPRTLFKFFFWFGYCNSSLNPVIYTIFNHDFRRAFKKILCRGDRKRIV
UniProt	P08913
Protein Data Bank	N/A
GPCR-HGmod model	P08913
3D structure model	This predicted structure model is from GPCR-EXP P08913.
BioLiP	N/A
Therapeutic Target Database	T11448
ChEMBL	CHEMBL1867
IUPHAR	25
DrugBank	BE0000289

Ligand

Name	Ziprasidone
Molecular formula	C21H21ClN4OS
IUPAC name	5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-1,3-dihydroindol-2-one
Molecular weight	412.936
Hydrogen bond acceptor	5
Hydrogen bond donor	1
XlogP	4.0
Synonyms	4770-EP2316836A1 NCGC00263539-03 5-[2-[4-(1,2-benzisothiazol-3-yl)-1-piperazinyl]ethyl]-6-chloro-1,3-dihydro-2H-indol-2-one Tox21_112194 ZINC538550 AB00639925_05 Ziprasidone solution, 1.0 mg/mL in 1,2-dimethoxyethane, ampule of 1 mL, certified reference material API0004647 CP-88059-1 D0E0NJ FT-0654208 4770-EP2272537A2 I14-0766 MLS000759435 5-(2-(4-(1,2-benzisothiazol-3-yl)-1-piperazinyl)ethyl)-6-chloro-1,3-dihydro-2H-indole-2-one SC-22049 5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-1,3-dihydroindol-2-one UNII-6UKA5VEJ6X 6UKA5VEJ6X ziprasidona AC1L1U27 ziprazidone BIDD:GT0042 CP 88059-01 CP-8805927 DB00246 138982-67-9 (hydrochloride monohydrate) Geodon (TN) 4770-EP2280010A2 4770-EP2301936A1 NCGC00186050-01 5-[2-(4-Benzo[d]isothiazol-3-yl-piperazin-1-yl)-ethyl]-6-chloro-1,3-dihydro-indol-2-one (Ziprasidone) TC-5280 5-{2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl}-6-chloro-1,3-dihydro-2H-indol-2-one Zeldox AB00639925-02 Ziprasidone hydrochloride AM90310 CAS-146939-27-7 CP-88,059-01 CZ0013 DSSTox_RID_77186 2H-Indol-2-one, 5-[2-[4-(1,2-benzisothiazol-3-yl)-1-piperazinyl]ethyl]-6-chloro-1,3-dihydro- HSDB 7745 L000659 5-(2-(4-(1,2-benzisothiazol-3-yl)-1-piperazinyl)-ethyl)-6-chloro-1,3-dihydro-2H-indol-2-one NCGC00263539-05 5-[2-[4-(1,2-benzothiazol-3-yl)-1-piperazinyl]ethyl]-6-chloro-1,3-dihydroindol-2-one Tox21_112194_1 Zipradon AB00639925_06 Ziprasidone [INN:BAN] BC643069 CHEMBL708 CP-88059-27 D0R1JV FT-0655916 4770-EP2272841A1 MolPort-003-850-885 5-(2-(4-(benzo[d]isothiazol-3-yl)piperazin-1-yl)ethyl)-6-chloroindolin-2-one SCHEMBL28028 5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-indolin-2-one VU0286234-2 883Z936 AJ-23401 C07568 CP 88059;CP-88059;CP88059 CPD000466328 DSSTox_CID_3753 146939-27-7 Geodon Oral 4770-EP2298731A1 4770-EP2308875A1 NCGC00263539-01 5-[2-(4-Benzo[d]isothiazol-3-yl-piperazin-1-yl)-ethyl]-6-chloro-1,3-dihydro-indol-2-one(Norastemizole) TL8000889 5-{2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl}-6-chloro-2,3-dihydro-1H-indol-2-one Zeldox (TN) AB00639925-04 Ziprasidone mesylate trihydrate AN-16930 CHEBI:10119 CP-88,059-1 D08687 DTXSID4023753 4169AH HY-14542 LS-83744 5-(2-(4-(1,2-benzisothiazol-3-yl)-1-piperazinyl)ethyl)-6-chloro-1,3-dihydro-2h-indol-2-one SAM001246607 5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloranyl-1,3-dihydroindol-2-one Tox21_113525 6-chloro-5-[2-[4-(7-thia-8-azabicyclo[4.3.0]nona-1,3,5,8-tetraen-9-yl)piperazin-1-yl]ethyl]-1,3-dihydroindol-2-one Zipradon (TN) AC-23360 ziprasidonum BDBM50048803 CP 88059 CP-880591 122883-93-6,138982-67-9(ClH.H2O),146939-27-7(freebase) Geodon 4770-EP2275420A1 4770-EP2298776A1 MVWVFYHBGMAFLY-UHFFFAOYSA-N 5-[2-(4-Benzo[d]isothiazol-3-yl-piperazin-1-yl)-ethyl]-6-chloro-1,3-dihydro-indol-2-one SMR000466328 5-{2-[4-(1,2-benzisothiazol-3-yl)piperazin-1-yl]ethyl}-6-chloro-1,3-dihydro-2H-indol-2-one W-5149 A808568 Ziprasidone (INN) AKOS015900383 C21H21ClN4OS CP-88,059 CS-1071 DSSTox_GSID_23753 2H-Indol-2-one, 5-(2-(4-(1,2-benzisothiazol-3-yl)-1-piperazinyl)ethyl)-6-chloro-1,3-dihydro- GTPL59 [ Show all ]
Inchi Key	MVWVFYHBGMAFLY-UHFFFAOYSA-N
Inchi ID	InChI=1S/C21H21ClN4OS/c22-17-13-18-15(12-20(27)23-18)11-14(17)5-6-25-7-9-26(10-8-25)21-16-3-1-2-4-19(16)28-24-21/h1-4,11,13H,5-10,12H2,(H,23,27)
PubChem CID	60854
ChEMBL	CHEMBL708
IUPHAR	59
BindingDB	50048803
DrugBank	DB00246
Structure SDF download
Lipinski's druglikeness	This ligand satisfies Lipinski's rule of five.

Experimental Data

Parameter	Value	Reference	Database source
	N/A	N/A	DrugBank
Ki	154.0 nM	PMID11132243	BindingDB
Ki	160.0 nM	PMID8935801, PMID12629531, http://pdsp.med.unc.edu/pdsp.php	PDSP,BindingDB

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