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GLASS

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Go to the GPCR, ligand, or experimental data tables.
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GPCR

Name	Thyrotropin receptor
Species	Homo sapiens (Human)
Gene	TSHR
Synonym	LGR3 Thyroid-stimulating hormone receptor Thyrotropin Receptor TSH receptor TSH-R
Disease	Thyroid cancer diagnosis Diagnostic test to differentiate primary and secondary hypothyroidism Thyroid cancer
Length	764
Amino acid sequence	MRPADLLQLVLLLDLPRDLGGMGCSSPPCECHQEEDFRVTCKDIQRIPSLPPSTQTLKLIETHLRTIPSHAFSNLPNISRIYVSIDVTLQQLESHSFYNLSKVTHIEIRNTRNLTYIDPDALKELPLLKFLGIFNTGLKMFPDLTKVYSTDIFFILEITDNPYMTSIPVNAFQGLCNETLTLKLYNNGFTSVQGYAFNGTKLDAVYLNKNKYLTVIDKDAFGGVYSGPSLLDVSQTSVTALPSKGLEHLKELIARNTWTLKKLPLSLSFLHLTRADLSYPSHCCAFKNQKKIRGILESLMCNESSMQSLRQRKSVNALNSPLHQEYEENLGDSIVGYKEKSKFQDTHNNAHYYVFFEEQEDEIIGFGQELKNPQEETLQAFDSHYDYTICGDSEDMVCTPKSDEFNPCEDIMGYKFLRIVVWFVSLLALLGNVFVLLILLTSHYKLNVPRFLMCNLAFADFCMGMYLLLIASVDLYTHSEYYNHAIDWQTGPGCNTAGFFTVFASELSVYTLTVITLERWYAITFAMRLDRKIRLRHACAIMVGGWVCCFLLALLPLVGISSYAKVSICLPMDTETPLALAYIVFVLTLNIVAFVIVCCCYVKIYITVRNPQYNPGDKDTKIAKRMAVLIFTDFICMAPISFYALSAILNKPLITVSNSKILLVLFYPLNSCANPFLYAIFTKAFQRDVFILLSKFGICKRQAQAYRGQRVPPKNSTDIQVQKVTHDMRQGLHNMEDVYELIENSHLTPKKQGQISEEYMQTVL
UniProt	P16473
Protein Data Bank	N/A
GPCR-HGmod model	N/A
3D structure model	No available structures or models
BioLiP	N/A
Therapeutic Target Database	T60606
ChEMBL	CHEMBL1963
IUPHAR	255
DrugBank	N/A

Ligand

Name	ketoconazole
Molecular formula	C26H28Cl2N4O4
IUPAC name	1-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone
Molecular weight	531.434
Hydrogen bond acceptor	6
Hydrogen bond donor	0
XlogP	4.3
Synonyms	Panfungol 142128-57-2 SCHEMBL41473 AC1L2ICI Xolegel (TN) D10950 Fungoral Ketoconazole [USAN:BAN:INN:JAN] KS-00000L5J NCGC00016907-01 Nizoral a-D (-)-Ketoconazole 1-(4-(4-(((2S,4R)-2-((1H-imidazol-1-yl)methyl)-2-(2,4-dichlorophenyl)-1,3-dioxolan-4-yl)methoxy)phenyl)piperazin-1-yl)ethan-1-one Piperazine, 1-acetyl-4-(4-((2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl)methoxy)phenyl)-, cis- 2S,4R Ketoconazole Teryzolin BDBM31768 COR-003 DTXSID60161949 Ketocanazole Ketoconazolum Levoketoconazole [USAN] NCGC00016907-04 Nizoral Shampoo 1-[4-(4-{[(2S,4R)-2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazin-1-yl]ethan-1-one R-41400 65277-42-1 UNII-R9400W927I component XMAYWYJOQHXEEK-ZEQKJWHPSA-N CAS-65277-42-1 CS-0016830 Feoris, Nizoral Ketoisdin MolPort-006-167-686 Nizoral (+-)-cis-1-Acetyl-4-(p-((2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl)methoxy)phenyl)piperazine Orifungal Piperazine, (-)-1-acetyl-4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]- 142128-59-4 Sebazole ACT02655 ZINC643153 CHEMBL295698 DIO-902 HSDB 7447 Ketoconazole [USAN:USP:INN:BAN:JAN] Levoketoconazole NCGC00016907-02 Nizoral a-D Shampoo (2S,4R)-1-acetyl-4-(4-{[2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazine 1-(4-(4-(((2S,4R)-2-((1H-Imidazol-1-yl)methyl)-2-(2,4-dichlorophenyl)-1,3-dioxolan-4-yl)methoxy)phenyl)piperazin-1-yl)ethanone Piperazine, 1-acetyl-4-[4-[[2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-, cis- 2S,4R-Ketoconazole Terzolin Brizoral COR003 EINECS 265-667-4 Ketoconazol Ketoconazolum [INN-Latin] Lopac-K-1003 NCGC00161836-01 (+)-(2R,4S)-Ketoconazole Normocort Orifungal M 1-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone SB18976 72093-26-6 XMAYWYJOQHXEEK-ZEQKJWHPSA-N CHEBI:47518 D00351 Fungarest Ketoconazole (JP17/USP) Ketozole NCGC00015577-01 Nizoral (TN) (-)-(2S,4R)-Ketoconazole piperazine, 1-acetyl-4-(4-((2-(2,4-dichlorophenyl)-2-(1H- imidazol-1-ylmethyl)-1,3-dioxolan-4-yl)methoxy)phenyl)-, cis- 2DJ8R0NT7K SMR001819845 AKOS022172422 cis-1-acetyl-4-(4-((2-(2,4-dichlorophenyl)-2-(1H- imidazol-1-ylmethyl)-1,3-dioxolan-4-yl)methoxy)phenyl)-ketoconazol DS-6676 HY-B0105B Ketoconazole, (2S,4R)- Levoketoconazole (USAN/INN) NCGC00016907-03 Nizoral Cream (2S,4R)-ketoconazole 1-acetyl-4-(4-{[(2S,4R)-2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazine R 41,400 UNII-2DJ8R0NT7K BRN 4303081 CORT-001 Ethanone, 1-(4-(4-(((2S,4R)-2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl)methoxy)phenyl)-1-piperazinyl)- Ketoconazol [INN-Spanish] Ketoderm MLS006010227 NCGC00161836-02 (+-)-cis-1-acetyl-4-(p-((2-(2,4-dichlorophenyl)-2-(imidazol-1- ylmethyl)-1,3-dioxolan-4-yl)methoxy)phenyl)piperazine Onofin K [ Show all ]
Inchi Key	XMAYWYJOQHXEEK-ZEQKJWHPSA-N
Inchi ID	InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3/t23-,26-/m1/s1
PubChem CID	47576
ChEMBL	CHEMBL295698
IUPHAR	N/A
BindingDB	31768
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand is heavier than 500 daltons.

Experimental Data

Parameter	Value	Reference	Database source
Potency	7943.3 nM	PubChem BioAssay data set	ChEMBL
Potency	39810.7 nM	PubChem BioAssay data set	ChEMBL

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