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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	pentoxifylline
Molecular formula	C13H18N4O3
IUPAC name	3,7-dimethyl-1-(5-oxohexyl)purine-2,6-dione
Molecular weight	278.312
Hydrogen bond acceptor	4
Hydrogen bond donor	0
XlogP	0.3
Synonyms	NCGC00015801-04 CCRIS 6832 NCGC00015801-17 D00501 DSSTox_RID_77028 3,7-Dihydro-3,7-dimethyl-1-(5-oxohexyl)-1H-purine-2,6-dione EINECS 229-374-5 3,7-Dimethyl-1-(5-oxohexyl)-3,7-dihydro-1H-purine-2,6-dione HMS1568H13 3aru HMS3370D09 AB00052363_21 IN1161 Artal (TN) KBioSS_001924 BIDD:GT0174 MLS000758298 BSPBio_000151 SR-01000075641-9 Tox21_500936 NINDS_000729 ZINC1530776 P 1784 Pentoxifyllin Pentoxil Pentoxyifylline Prestwick2_000196 SC-23298 Spectrum3_001820 C07424 NCGC00015801-07 CHEMBL628 DB00806 1-(5-Oxohexyl)theobromine EHT 0201 3,7-dimethyl-1-(5-oxohexyl)-1,3,7-trihydropurine-2,6-dione FT-0603570 3,7-dimethyl-1-(5-oxohexyl)-xanthine HMS2090H13 6493-05-6 HMS502E11 Agapurin KBio2_001924 BAS 00897429 LP00936 BL191 MolPort-001-823-263 Spectrum_001444 SW196777-4 NCGC00067069-04 UNII-SD6QCT3TSU NSC-758481 PDSP2_000999 Pentoxifylline [USAN:INN:JAN] Pentoxiphyllin Pentoxyphylline Px SMR000035998 CAS-6493-05-6 NCGC00015801-10 CS-2954 DSSTox_CID_3437 1H-Purine-2,6-dione, 3,7-dihydro-3,7-dimethyl-1-(5-oxohexyl)- EHT-201 3,7-dimethyl-1-(5-oxohexyl)-1H-purine-2,6-dione H3041 3,7-Dimethyl-1-(5-oxohexyl)xantine HMS2235C16 AB00052363-17 IDI1_000729 AN-8052 KBio3_002942 BDBM10850 MFCD00063379 BRD-K57569181-001-16-8 NCGC00015801-02 SR-01000075641-4 Tox21_110223 NCGC00178062-02 Vazofirin Opera_ID_1800 Pentoxifilina Pentoxifyllinum Pentoxyfilline Prestwick0_000196 SAM001247011 SPECTRUM1503611 NCGC00015801-05 CHEBI:7986 NCGC00067069-02 D09QEI 1,2,3,6-Tetrahydro-3,7-dimethyl-1-(5-oxohexyl)-2,6-purindion DTXSID7023437 3,7-Dimethyl-1-(5-oxo-hexyl)-3,7-dihydro-purine-2,6-dione EU-0100936 3,7-Dimethyl-1-(5-oxohexyl)-3,7-dihydro-1H-purine-2,6-dione # HMS1922E16 3tvx HMS3393N06 AC-8381 J10071 AS-13662 Lopac-P-1784 BL 191 MLS001201764 BSPBio_003439 ST50242554 Trental NSC 637086 P2050 Pentoxil (TN) PENTOXYPHYLINE Prestwick3_000196 SCHEMBL34039 Spectrum4_000227 C13H18N4O3 NCGC00015801-08 cis-9-Octadecenoyl coenzyme A Dimethyloxohexylxanthine 1-(5-oxohexyl)theobromine (pentoxifylline) EHT 0202 3,7-Dimethyl-1-(5-oxohexyl)-1H,3H-purin-2,6-dione FT-0657886 3,7-dimethyl-1-(5-oxohexyl)purine-2,6-dione HMS2093G21 HY-B0715 Agapurin Retard KBio2_004492 BBL016497 LS-149385 BPBio1_000167 NC00255 SR-01000075641 Theobromine, 1-(5-oxohexyl)- NCGC00067069-05 V0152 NSC637086 Pentopak Pentoxifylline [USAN:USP:INN:BAN:JAN] Pentoxiphylline Pharmakon1600-01503611 Ralofect SPBio_001221 NCGC00015801-03 CCG-36382 NCGC00015801-12 CTK8G2308 DSSTox_GSID_23437 2a3c EHT0201 3,7-dimethyl-1-(5-oxohexyl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione Hemovas 3arr HMS3262L14 AB00052363_18 Ikomio API0003788 KBioGR_000893 BG0286 MLS000079026 BRN 0558929 SR-01000075641-7 Tox21_110223_1 NCGC00261621-01 VZ33607 Oxpentifylline Pentoxifilina [INN-Spanish] Pentoxifyllinum [INN-Latin] Pentoxyfylline Prestwick1_000196 SBI-0050910.P003 Spectrum2_001181 NCGC00015801-06 NCGC00067069-03 1-(5-Oxohexyl)-3,7-dimethylxanthine Durapental 3,7-Dimethyl-1-(5-oxohexyl) xantine Flexital (TN) 3,7-dimethyl-1-(5-oxohexyl)-3,7-dihydropurine-2,6-dione HMS2051N06 5-26-14-00081 (Beilstein Handbook Reference) HMS3712H13 AC1L1IUN KBio1_000729 Azupentat Lopac0_000936 BL-191 MLS001424051 BYPFEZZEUUWMEJ-UHFFFAOYSA-N Spectrum5_001161 STK177321 Trental (TN) NSC-637086 PDSP1_001015 Pentoxifylline (JAN/USP/INN) Pentoxin (TN) Pentoxyphyllin Prestwick_608 SD6QCT3TSU CAS-1677687 NCGC00015801-09 CPD000035998 DivK1c_000729 EHT-0201 3,7-dimethyl-1-(5-oxohexyl)-1H-purine-2,6(3H,7H)-dione GTPL7095 3,7-Dimethyl-1-(5-oxohexyl)xanthine HMS2095H13 AB00052363 I06-1592 AKOS000541484 KBio2_007060 BCP29306 MCULE-9951939936 BRD-K57569181-001-05-1 NCGC00015801-01 SR-01000075641-1 Torental NCGC00178062-01 Vasofirin NSC758481 Pentox (TN) Pentoxifylline,(S) Pentoxiphyllium PNX Rentylin SPBio_002072 [ Show all ]
Inchi Key	BYPFEZZEUUWMEJ-UHFFFAOYSA-N
Inchi ID	InChI=1S/C13H18N4O3/c1-9(18)6-4-5-7-17-12(19)10-11(14-8-15(10)2)16(3)13(17)20/h8H,4-7H2,1-3H3
PubChem CID	4740
ChEMBL	CHEMBL628
IUPHAR	7095
BindingDB	10850
DrugBank	DB00806
Structure SDF download
Lipinski's druglikeness	This ligand satisfies Lipinski's rule of five.

Experimental Data

Parameter	Value	Reference	Database source
Potency	15848.9 nM	PubChem BioAssay data set	ChEMBL
Potency	31622.8 nM	PubChem BioAssay data set	ChEMBL

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