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	5-hydroxytryptamine receptor 2C
Species	Homo sapiens (Human)
Gene	HTR2C
Synonym	Serotonin receptor 2C serotonin 1c receptor 5-HT1C 5-HT2C 5-HT-2C 5-HT2C receptor 5-HTR2C 5-hydroxytryptamine (serotonin) receptor 2C, G protein-coupled 5-hydroxytryptamine receptor 1C HTR1C 5-HT-1C [ Show all ]
Disease	Pain Sleep initiation and maintenance disorders; Primary insomnia; Schizophrenia Unspecified Depression Drug abuse Generalized anxiety disorder; Major depressive disorder Major depressive disorder Metabolic disorders Psychotic disorders Mood disorder Neurological disease Obesity Obesity; Diabetes Migraine headaches Anxiety disorder Alcohol use disorders Aggressive non-hodgkin's lymphoma [ Show all ]
Length	458
Amino acid sequence	MVNLRNAVHSFLVHLIGLLVWQCDISVSPVAAIVTDIFNTSDGGRFKFPDGVQNWPALSIVIIIIMTIGGNILVIMAVSMEKKLHNATNYFLMSLAIADMLVGLLVMPLSLLAILYDYVWPLPRYLCPVWISLDVLFSTASIMHLCAISLDRYVAIRNPIEHSRFNSRTKAIMKIAIVWAISIGVSVPIPVIGLRDEEKVFVNNTTCVLNDPNFVLIGSFVAFFIPLTIMVITYCLTIYVLRRQALMLLHGHTEEPPGLSLDFLKCCKRNTAEEENSANPNQDQNARRRKKKERRPRGTMQAINNERKASKVLGIVFFVFLIMWCPFFITNILSVLCEKSCNQKLMEKLLNVFVWIGYVCSGINPLVYTLFNKIYRRAFSNYLRCNYKVEKKPPVRQIPRVAATALSGRELNVNIYRHTNEPVIEKASDNEPGIEMQVENLELPVNPSSVVSERISSV
UniProt	P28335
Protein Data Bank	6bqg, 6bqh
GPCR-HGmod model	P28335
3D structure model	This structure is from PDB ID 6bqg.
BioLiP	BL0404805, BL0404806
Therapeutic Target Database	T83813
ChEMBL	CHEMBL225
IUPHAR	8
DrugBank	BE0004957, BE0004881, BE0000533

Ligand

Name	Aripiprazole
Molecular formula	C23H27Cl2N3O2
IUPAC name	7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one
Molecular weight	448.388
Hydrogen bond acceptor	4
Hydrogen bond donor	1
XlogP	4.6
Synonyms	7-[4-[4-[2,3-bis(chloranyl)phenyl]piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one D01164 82VFR53I78 DL-178 AB1006698 FT-0600352 Abilify OD HMS3657K13 AK-46736 KS-1030 aripiprazol MLS006011892 Aripiprazole solution, 1.0 mg/mL in acetonitrile, ampule of 1 mL, certified reference material 129722-12-9 Aristada (aripiprazole lauroxil) 4811-EP2298776A1 BMS-337039 7-(4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy)-3,4-dihydroquinolin-2(1H)-one CCG-100891 SBI-0206870.P001 SR-01000759353-6 UNII-82VFR53I78 NSC-759266 Pharmakon1600-01505851 7-{4-[4-(2,3-dichlorophenyl)-1-piperazinyl]butoxy}-3,4-dihydrocarbostyril D0Y2GK AB0008434 DSSTox_RID_81324 Abilify Digital HMS2089M20 AC1L1TXZ HY-14546 ALKS-9072 MCULE-4329329262 Aripiprazole (JAN/USAN/INN) Aripiprazole/escitalopram fixed-dose combination 24-29-3 BBL029082 7-(4-(4-(2,3-Dichlorophenyl)-1-piperazinyl)butoxy)-3,4-dihydro-2(1H)-quinolinone Bristol-Myers Squibb brand of aripiprazole 7-[4-[4-(2,3-Dichlorophenyl)-1-piperazinyl]butoxy]-3,4-dihydrocarbostyril RTR-004086 SCHEMBL5335696 SW197521-3 NC00141 OPC 14597; OPC 31 CS-0766 7-{4-[4-(2,3-dichlorophenyl)piperazino]butoxy}-3,4-dihydro-2(1H)-quinolinone Discmelt AB00639935_11 FC0025 Abilify Maintena Kit HMS3373D04 ACT03221 KB-47438 AN-902 MLS001195621 Aripiprazole Depot Aripiprex 4811-EP2272841A1 BCP9000317 7-(4-(4-(2,3-DICHLOROPHENYL)PIPERAZIN-1-YL)BUTOXY)-3,4-DIHYDROQUINOLIN-2(1H)-ONE CA0141 7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one s1975 SR-01000759353 Tox21_111728 NCGC00159510-04 OPC-31 7-{4-[-4-(2,3-dichlorophenyl)-1-piperazinyl]butoxy}-3,4-dihydrocarbostyril D0H3HM 9SC DSSTox_CID_26083 Abilify GTPL34 Abilitat HMS3715J07 AKOS005558247 L001339 MolPort-002-885-808 Aripiprazole [USAN:INN:BAN] 2(1H)-Quinolinone, 7-(4-(4-(2,3-dichlorophenyl)-1-piperazinyl)butoxy)-3,4-dihydro- Arpizol 4811-EP2301936A1 BR-46736 7-[4-(4-(2,3-Dichlorophenyl)piperazin-1-yl)butoxy]-3,4-dihydro-2(1H)-quinolinone CEUORZQYGODEFX-UHFFFAOYSA-N SC-16317 ST2412627 Z1541632800 NSC759266 Pripiprazole CHEMBL1112 7-{4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy}-1,2,3,4-tetrahydroquinolin-2-one AB00639935-09 DTXSID3046083 Abilify Discmelt HMS2093F22 AC1Q3T38 J-005707 ALKS9070/ALKS9072 MLS000759517 Aripiprazole 1.0 mg/ml in Acetonitrile Aripiprazole; BC208491 7-(4-(4-(2,3-Dichlorophenyl)-1-piperazinyl)butoxy)-3,4-dihydrocarbostyril C12564 7-[4-[4-(2,3-Dichlorophenyl)-1-piperazinyl]butoxy]-3,4-dihydrocarbostyril; 7-{4-[4-(2,3-Dichlorophenyl)piperazin-1-yl]butoxy}-3,4-dihydroquinolin-2(1H)-one S-4507 SCHEMBL8255 TL8000707 NCGC00159510-02 OPC 31 CTK0H5518 722A129 Discmelt (TN) AB07660 FT-0082572 Abilify MyCite HMS3393I18 AJ-32089 KS-00000XK7 AOB5922 MLS001424078 Aripiprazole solution, 1.0 mg/mL (50:50 Methanol/Water with 1% 1N HCl), ampule of 1 mL, certified reference material Aripirazole 4811-EP2298731A1 BDBM50130293 7-(4-[4-(2,3-dichlorophenyl)-1-piperazinyl]butoxy)-3,4-dihydrocarbostyril CAS-129722-12-9 7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3,4-dihydro-quinolin-2(1H)-one SAM001246750 SR-01000759353-4 Tox21_111728_1 NCGC00159510-05 Otsuka brand of aripiprazole 7-{4-[4-(2,3-dichlorophenyl)-1-piperazinyl]butoxy}-3, 4-dihydrocarbostyril D0P8CI A19454 DSSTox_GSID_46083 Abilify (TN) HMS2051I18 AC-1554 HSDB 7320 ALKS-9070 LS-142666 Aripiprazole (Abilify) Aripiprazole [USAN] 2(1H)-Quinolinone, 7-[4-[4-(2,3-dichlorophenyl)-1-piperazinyl]butoxy]-3,4-dihydro- Asprito BRD-K70358946-001-06-6 7-[4-[4-(2,3-Dichlorophenyl)-1-piperazinyl]butoxy]-3,4-dihydro-2(1H)-quinolinone CHEBI:31236 SCHEMBL12961254 STK625160 ZINC1851149 Opc 14597 PubChem18143 CPD000466383 7-{4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy}-3,4-dihydroquinolin-2(1H)-one DB01238 AB00639935_10 EBD20357 Abilify Maintena HMS2230M18 ACMC-20emtv J10066 AM20090766 MLS001165779 Aripiprazole D8 aripiprazolum 4811-EP2269990A1 BCP04902 7-(4-(4-(2,3-Dichlorophenyl)-1-piperazinyl)butyloxy)-3,4-dihydro-2(1H)-quinolinone C23H27Cl2N3O2 7-[4-[4-(2,3-Dichlorophenyl)-1-Piperazinyl]Butoxy]3,4-Dihydro-2(1H)-Quinolinone S06-0010 SMR000466383 TL80090184 NCGC00159510-03 OPC-14597 [ Show all ]
Inchi Key	CEUORZQYGODEFX-UHFFFAOYSA-N
Inchi ID	InChI=1S/C23H27Cl2N3O2/c24-19-4-3-5-21(23(19)25)28-13-11-27(12-14-28)10-1-2-15-30-18-8-6-17-7-9-22(29)26-20(17)16-18/h3-6,8,16H,1-2,7,9-15H2,(H,26,29)
PubChem CID	60795
ChEMBL	CHEMBL1112
IUPHAR	34
BindingDB	50130293
DrugBank	DB01238
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
IC50	1380.0 nM	PMID27173799	BindingDB,ChEMBL
Ki	22.0 nM	PMID20719507, PMID12784105, PMID25343529	BindingDB,ChEMBL
Ki	22.4 nM	PMID12629531	PDSP,BindingDB
Ki	25.1189 nM	PMID12629531	IUPHAR
Ki	50.12 nM	PMID17880057	ChEMBL
Ki	75.0 nM	PMID12784105	BindingDB
Ki	97.0 nM	PMID12784105	BindingDB
Ki	130.0 nM	, None	BindingDB,ChEMBL
Ki	180.0 nM	PMID12784105	BindingDB
Ki	250.0 nM	, None	BindingDB,ChEMBL
Ki	1000.0 nM	MedChemComm, (2012) 3:5:580	ChEMBL

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