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GLASS

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GPCR

Name	5-hydroxytryptamine receptor 2A
Species	Homo sapiens (Human)
Gene	HTR2A
Synonym	5-HT-2 serotonin receptor 2A serotonin 5HT-2 receptor 5-HT-2A 5-HT2A receptor 5-hydroxytryptamine (serotonin) receptor 2A, G protein-coupled 5Ht-2 'D' receptor [ Show all ]
Disease	Depression Unspecified Diabetes Erythropoietic porphyria Fibromyalgia Sleep disorders Schizophrenia Psychiatric disorder Pancreatitis Mood disorder Migraine Hemorrhoids Glaucoma Central nervous system disease Cardiovascular disorder Addiction Schizophrenia; Sleep maintenance insomnia Alcohol use disorders Anxiety disorder [ Show all ]
Length	471
Amino acid sequence	MDILCEENTSLSSTTNSLMQLNDDTRLYSNDFNSGEANTSDAFNWTVDSENRTNLSCEGCLSPSCLSLLHLQEKNWSALLTAVVIILTIAGNILVIMAVSLEKKLQNATNYFLMSLAIADMLLGFLVMPVSMLTILYGYRWPLPSKLCAVWIYLDVLFSTASIMHLCAISLDRYVAIQNPIHHSRFNSRTKAFLKIIAVWTISVGISMPIPVFGLQDDSKVFKEGSCLLADDNFVLIGSFVSFFIPLTIMVITYFLTIKSLQKEATLCVSDLGTRAKLASFSFLPQSSLSSEKLFQRSIHREPGSYTGRRTMQSISNEQKACKVLGIVFFLFVVMWCPFFITNIMAVICKESCNEDVIGALLNVFVWIGYLSSAVNPLVYTLFNKTYRSAFSRYIQCQYKENKKPLQLILVNTIPALAYKSSQLQMGQKKNSKQDAKTTDNDCSMVALGKQHSEEASKDNSDGVNEKVSCV
UniProt	P28223
Protein Data Bank	6a93, 6a94
GPCR-HGmod model	P28223
3D structure model	This structure is from PDB ID 6a93.
BioLiP	BL0441025,BL0441028, BL0441031, BL0441030,BL0441033, BL0441029,BL0441032, BL0441026, BL0441024,BL0441027
Therapeutic Target Database	T32060
ChEMBL	CHEMBL224
IUPHAR	6
DrugBank	BE0000451

Ligand

Name	thioridazine
Molecular formula	C21H26N2S2
IUPAC name	10-[2-(1-methylpiperidin-2-yl)ethyl]-2-methylsulfanylphenothiazine
Molecular weight	370.573
Hydrogen bond acceptor	4
Hydrogen bond donor	0
XlogP	5.9
Synonyms	DivK1c_000066 Spectrum3_000585 HMS2090J04 Thioridazine Hcl Intensol KBio2_004876 (Thioridazine)10-[2-(1-Methyl-piperidin-2-yl)-ethyl]-2-methylsulfanyl-10H-phenothiazine KBioSS_002310 10-[2-(1-Methyl-piperidin-2-yl)-ethyl]-2-methylsulfanyl-10H-phenothiazine (thioridazine) Meleril Thioridazine prolongatum 1452-EP2272537A2 Mellerets Thioxidazine 57129-06-3 NCGC00016059-04 TP-21 AKOS016000682 NCGC00016059-14 BPBio1_000325 Orsanil CHEBI:9566 SBI-0051219.P004 SCHEMBL9566 DSSTox_GSID_23656 Spectrum_001066 KB-217584 KBio3_001530 10-(2-(1-Methylpiperidin-2-yl)ethyl)-2-(methylthio)-10H-phenothiazine Lopac0_001252 10-[2-(1-methylpiperidin-2-yl)ethyl]-2-methylsulfanylphenothiazine Mellaril (Salt/Mix) Thioridazine [USAN:USP:INN:BAN] 2-Methylmercapto-10-(2-(N-methyl-2-piperidyl)ethyl)phenothiazine Melleril Tioridazin AB00053553-16 NCGC00016059-08 API0003283 NINDS_000066 BSPBio_000295 Prestwick0_000078 cMAP_000015 SPBio_002216 EINECS 200-044-2 KBio2_002308 (+-)-Thioridazine KBioGR_002308 10-[2-(1-methyl-2-piperidyl)ethyl]-2-methylsulfanyl-phenothiazine Malloryl 10H-Phenothiazine, 10-[2-(1-methyl-2-piperidinyl)ethyl]-2-(methylthio)- Mellaril-S (TN) Thioridazinum [INN-Latin] 50-52-2 Metlaril Tox21_110294 AC1L1KDN NCGC00016059-11 BDBM50002338 NS-835 CAS-50-52-2 Prestwick3_000078 dl-Thioridazine Spectrum4_000356 HSDB 3189 KBio2_006682 KLBQZWRITKRQQV-UHFFFAOYSA-N 10-[2-(1-methylpiperidin-2-yl)ethyl]-2-(methylsulfanyl)-10H-phenothiazine Mellaril Thioridazine solution, 1.0 mg/mL in methanol, ampule of 1 mL, certified reference material 1452-EP2275420A1 Mellerette Thiozine 6960AB NCGC00016059-05 Aldazine NCGC00089809-02 BPBio1_001175 Phenothiazine, 10-((1-methyl-2-piperidyl)ethyl)-2-(methylthio)- SC-19270 Sonapax DSSTox_RID_77130 Stalleril KBio1_000066 KBio3_002788 10-[2-(1-Methyl-2-piperidinyl)ethyl]-2-(methylsulfanyl)-10H-phenothiazine LS-105605 Mellaril (TN) Thioridazine, prolongatum 242T875 Melleril (liquid) Tioridazina AB00053553_17 NCGC00016059-09 AX8153985 Novoridazine BSPBio_002030 Prestwick1_000078 D00373 DB00679 Spectrum2_001332 GTPL100 Thioridazine (USP/INN) KBio2_004114 (.+/-.)-Thioridazine KBioSS_001546 10-[2-(1-methyl-piperidin-2-yl)-ethyl]-2-methylsulfanyl-10h-phenothiazine MCULE-7796139302 10H-Phenothiazine, 10-[2-(1-methyl-2-piperidyl)ethyl]-2-methylthio- Mellarit Thioril (TN) NCGC00016059-03 Tox21_110294_1 AI3-51923 NCGC00016059-13 Biomol-NT_000017 NSC186060 CCG-205326 Ridazine DSSTox_CID_3656 Spectrum5_001062 IDI1_000066 KBio2_007444 10-(2-(1-Methyl-2-piperidyl)ethyl)-2-(methylthio)phenothiazine L001321 10-[2-(1-methylpiperidin-2-yl)ethyl]-2-(methylthio)-10H-phenothiazine Mellaril (Hydrochloride) Thioridazine [USAN:INN:BAN] 1452-EP2298776A1 Melleretten Thoridazine hydrochloride AB00053553 NCGC00016059-07 AN-41562 NCGC00089809-03 BRD-A84481105-003-17-2 Phenothiazine, 10-[2-(1-methyl-2-piperidyl)ethyl]-2-(methylthio)- CHEMBL479 SCHEMBL12434241 SPBio_001483 DTXSID6023656 Thioridazin KBio2_001546 KBioGR_000791 10-[2-(1-Methyl-2-piperidinyl)ethyl]-2-(methylsulfanyl)-10H-phenothiazine # Mallorol 10H-Phenothiazine, 10-(2-(1-methyl-2-piperidinyl)ethyl)-2-(methylthio)- Mellaril-S Thioridazinum 3-Methylmercapto-N-(2'-(N-methyl-2-piperidyl)ethyl)phenothiazine Melleryl Tioridazina [INN-Spanish] AB00053553_18 NCGC00016059-10 BCP19922 Novoridazine (TN) C21H26N2S2 Prestwick2_000078 D0U1OE [ Show all ]
Inchi Key	KLBQZWRITKRQQV-UHFFFAOYSA-N
Inchi ID	InChI=1S/C21H26N2S2/c1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)25-21-11-10-17(24-2)15-19(21)23/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3
PubChem CID	5452
ChEMBL	CHEMBL479
IUPHAR	100
BindingDB	50002338
DrugBank	DB00679
Structure SDF download
Lipinski's druglikeness	This ligand has a partition coefficient log P greater than 5.

Experimental Data

Parameter	Value	Reference	Database source
	N/A	N/A	DrugBank
IC50	4.366 nM	DrugMatrix in vitro pharmacology data	ChEMBL
Ki	1.1 nM	http://www.sciencedirect.com/science?_ob=ArticleURL&_udi=B6W84-42KD8D9-7&_coverDate=01%2F31%2F2001&_alid=93617739&_rdoc=1&_fmt=&_orig=search&_qd=1&_cdi=6644&_sort=d&view=c&_acct=C000050221&_version=1&_urlVersion=0&_userid=10&md5=5e5748d1ff8f5317fb6669f7ddc989f6	PDSP
Ki	1.247 nM	DrugMatrix in vitro pharmacology data	ChEMBL
Ki	2.4 nM	http://www.sciencedirect.com/science?_ob=ArticleURL&_udi=B6W84-42KD8D9-7&_coverDate=01%2F31%2F2001&_alid=93617739&_rdoc=1&_fmt=&_orig=search&_qd=1&_cdi=6644&_sort=d&view=c&_acct=C000050221&_version=1&_urlVersion=0&_userid=10&md5=5e5748d1ff8f5317fb6669f7ddc989f6	PDSP
Ki	10.0 nM	PMID12629531	PDSP,BindingDB
Ki	10.0 - 39.8107 nM	PMID12629531, PMID12176106	IUPHAR
Ki	12.07 nM	Andorn et al., PMID1984	PDSP
Ki	13.0 nM	http://www.sciencedirect.com/science?_ob=ArticleURL&_udi=B6W84-42KD8D9-7&_coverDate=01%2F31%2F2001&_alid=93617739&_rdoc=1&_fmt=&_orig=search&_qd=1&_cdi=6644&_sort=d&view=c&_acct=C000050221&_version=1&_urlVersion=0&_userid=10&md5=5e5748d1ff8f5317fb6669f7ddc989f6	PDSP
Ki	22.0 nM	Wander et al., PMID1987	PDSP
Ki	42.3 nM	PMID12176106	PDSP,BindingDB
Ki	60.0 nM	PMID9015795	PDSP,BindingDB

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