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GLASS

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GPCR

Name	5-hydroxytryptamine receptor 1D
Species	Homo sapiens (Human)
Gene	HTR1D
Synonym	Serotonin 1D alpha receptor serotonin receptor 1D HTRL Htr1db 5-HT-1D 5-HT-1D-alpha 5-HT1D 5-HT1D receptor 5-HT1Dalpha 5-hydroxytryptamine (serotonin) receptor 1D, G protein-coupled Gpcr14 HT1DA [ Show all ]
Disease	Acute migraine Epilepsy Migraine headaches Mood disorder Migraine Major depressive disorder Severe mood disorders [ Show all ]
Length	377
Amino acid sequence	MSPLNQSAEGLPQEASNRSLNATETSEAWDPRTLQALKISLAVVLSVITLATVLSNAFVLTTILLTRKLHTPANYLIGSLATTDLLVSILVMPISIAYTITHTWNFGQILCDIWLSSDITCCTASILHLCVIALDRYWAITDALEYSKRRTAGHAATMIAIVWAISICISIPPLFWRQAKAQEEMSDCLVNTSQISYTIYSTCGAFYIPSVLLIILYGRIYRAARNRILNPPSLYGKRFTTAHLITGSAGSSLCSLNSSLHEGHSHSAGSPLFFNHVKIKLADSALERKRISAARERKATKILGIILGAFIICWLPFFVVSLVLPICRDSCWIHPALFDFFTWLGYLNSLINPIIYTVFNEEFRQAFQKIVPFRKAS
UniProt	P28221
Protein Data Bank	N/A
GPCR-HGmod model	P28221
3D structure model	This predicted structure model is from GPCR-EXP P28221.
BioLiP	N/A
Therapeutic Target Database	T11072
ChEMBL	CHEMBL1983
IUPHAR	3
DrugBank	BE0000659

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	FT-0600352 Abilify OD SBI-0206870.P001 HMS3657K13 AK-46736 SR-01000759353-6 KS-1030 aripiprazol UNII-82VFR53I78 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 7-[4-[4-[2,3-bis(chloranyl)phenyl]piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one D01164 82VFR53I78 NSC-759266 DL-178 AB1006698 Pharmakon1600-01505851 Abilify Digital RTR-004086 HMS2089M20 AC1L1TXZ SCHEMBL5335696 HY-14546 ALKS-9072 SW197521-3 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 7-{4-[4-(2,3-dichlorophenyl)-1-piperazinyl]butoxy}-3,4-dihydrocarbostyril NC00141 D0Y2GK AB0008434 OPC 14597; OPC 31 DSSTox_RID_81324 Abilify Maintena Kit s1975 HMS3373D04 ACT03221 SR-01000759353 KB-47438 AN-902 Tox21_111728 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 CS-0766 7-{4-[4-(2,3-dichlorophenyl)piperazino]butoxy}-3,4-dihydro-2(1H)-quinolinone NCGC00159510-04 Discmelt AB00639935_11 OPC-31 FC0025 GTPL34 Abilitat SC-16317 HMS3715J07 AKOS005558247 ST2412627 L001339 Z1541632800 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 7-{4-[-4-(2,3-dichlorophenyl)-1-piperazinyl]butoxy}-3,4-dihydrocarbostyril D0H3HM 9SC NSC759266 DSSTox_CID_26083 Abilify Pripiprazole Abilify Discmelt S-4507 HMS2093F22 AC1Q3T38 SCHEMBL8255 J-005707 ALKS9070/ALKS9072 TL8000707 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 CHEMBL1112 7-{4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy}-1,2,3,4-tetrahydroquinolin-2-one NCGC00159510-02 AB00639935-09 OPC 31 DTXSID3046083 FT-0082572 Abilify MyCite SAM001246750 HMS3393I18 AJ-32089 SR-01000759353-4 KS-00000XK7 AOB5922 Tox21_111728_1 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 CTK0H5518 722A129 NCGC00159510-05 Discmelt (TN) AB07660 Otsuka brand of aripiprazole HMS2051I18 AC-1554 SCHEMBL12961254 HSDB 7320 ALKS-9070 STK625160 LS-142666 Aripiprazole (Abilify) ZINC1851149 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 7-{4-[4-(2,3-dichlorophenyl)-1-piperazinyl]butoxy}-3, 4-dihydrocarbostyril D0P8CI A19454 Opc 14597 DSSTox_GSID_46083 Abilify (TN) PubChem18143 Abilify Maintena S06-0010 HMS2230M18 ACMC-20emtv SMR000466383 J10066 AM20090766 TL80090184 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 CPD000466383 7-{4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy}-3,4-dihydroquinolin-2(1H)-one NCGC00159510-03 DB01238 AB00639935_10 OPC-14597 EBD20357 [ 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
Ki	63.0 nM	http://pdsp.med.unc.edu/pdsp.php	PDSP
Ki	63.0957 nM	PMID12784105	IUPHAR
Ki	68.0 nM	PMID12784105	PDSP,BindingDB
Ki	100.0 nM	MedChemComm, (2012) 3:5:580	ChEMBL

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