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GLASS

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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	3-Isobutyl-1-methylxanthine
Molecular formula	C10H14N4O2
IUPAC name	1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione
Molecular weight	222.248
Hydrogen bond acceptor	3
Hydrogen bond donor	1
XlogP	1.5
Synonyms	HMS1990I15 3-Isobutyl-1-methyl-3,7-dihydro-1H-purine-2,6-dione HMS502O04 IDI1_002162 KBio2_000493 AJ-46242 KBio3_002878 B7206 L001156 Bio2_000407 MFCD00005584 CCG-39513 1-methyl-3-(2-methylpropyl)-1,3,7-trihydropurine-2,6-dione CS-3361 1H-Purine-2, 3,7-dihydro-1-methyl-3-(2-methylpropyl)- DTXSID0040549 2r8q R4973 SPECTRUM1505298 SR-01000075185-1 WLN: T56 BM DN FNVNVJ F1Y1&1 H1 NCGC00015559-03 NCGC00015559-11 NINDS_000922 3,7-Dihydro-3-isobutyl-1-methyl-1H-purine-2,6-dione HMS3262A05 3-Isobutyl-1-methyl-3,9-dihydro-purine-2,6-dione I 5879 3-Isobutyl-1-methylxanthine, >=99% (HPLC), powder isobutylmethylxanthine 3jwr KBio2_005134 AKOS015903085 KBioGR_001344 BDBM15336 LP00642 BRD-K94979336-001-09-3 CHEBI:34795 1-methyl-3-(2-methylpropyl)-3,9-dihydro-1H-purine-2,6-dione D0GY2T 1zkl FT-0615920 NSC165960 SC2964 Spectrum2_001735 STL558248 ZINC3861807 MolMap_000030 NCGC00015559-06 NCGC00094009-03 HMS1362I15 3-Isobutyl-1-methyl-1H-purine-2,6(3H,7H)-dione HMS3604D14 3-isobutyl-1-methyl-9H-xanthine IBMX(NSC165960; SC2964) 3-Isobutyl-1-methyxanthine J-800144 AC1L1GNB KBio3_000905 APIXJSLKIYYUKG-UHFFFAOYSA-N KBioSS_002575 Bio1_000945 Methyl-isobutylxanthine BSPBio_003558 CHEMBL275084 1-METHYL-3-ISOBUTYLXANTHINE DB07954 28822-58-4 PDSP1_000324 SPBio_001690 Spectrum5_001856 UNII-TBT296U68M NCGC00015559-01 NCGC00015559-09 NCGC00094009-06 HMS2090J10 3-Isobutyl-1-methyl-3,7-dihydro-purine-2,6-dione HSCI1_000261 3-isobutyl-1-methylxanthine (ibmx) IMX 3ecn KBio2_002566 AK-84450 KBio3_003044 BC219667 Lopac-I-5879 Bio2_000887 MLS001056732 CCG-39624 1-methyl-3-(2-methylpropyl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione CTK3J1633 1H-Purine-2,6-dione, 3,7-dihydro-1-methyl-3-(2-methylpropyl)- EINECS 249-259-3 3 Isobutyl 1 methylxanthine NSC 165960 SC 2964 SPECTRUM2300204 SR-01000075185-6 Xanthine, 1-methyl-3-(2-methylpropyl) NCGC00015559-04 NCGC00094009-01 3-ISOBUTHYL-1-METHYLXANTHINE HMS3369E16 3-isobutyl-1-methyl-7H-purine-2,6-dione I14-18716 3-Isobutyl-1-methylxanthine, BioUltra, >=99% Isobutyltheophylline 3qi4 KBio2_005629 ALBB-024315 KBioGR_002566 BDBM50027176 LS-162537 BS0316 CHEBI:43253 1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione D0R6MT 1zkn GL2425 Oprea1_135287 SCHEMBL50315 Spectrum3_001958 TBT296U68M [Eur J Pharmacol 170: 35 (1989)] MolPort-001-737-339 NCGC00015559-07 NCGC00094009-04 HMS1792I15 3-Isobutyl-1-methyl-2,6(1H,3H)-purinedione HMS3648O18 3-Isobutyl-1-methyl-xanthine IDI1_000922 3-Isobutyl-Methylxanthine KBio1_000922 AC1Q1PM4 KBio3_000906 AX8087568 KS-00001CXM Bio1_001434 Methylisobutylxanthine C13708 cMAP_000087 DivK1c_000922 2hd1 PDSP2_000322 SPBio_001810 SR-01000075185 VZ21530 NCGC00015559-02 NCGC00015559-10 NCGC00261327-01 HMS2231C11 3-isobutyl-1-methyl-3,9-dihydro-1H-purine-2,6-dione HY-12318 3-Isobutyl-1-methylxanthine, 99+% IN1293 3itu KBio2_003061 AKOS003390599 KBioGR_000493 BCBcMAP01_000110 Lopac0_000642 BRD-K94979336-001-06-9 CCRIS 4290 1-methyl-3-(2-methylpropyl)-3,7-dihydro-1H-purine-2,6-dione D03ADX 1H-purine-2,6-dione, 3,9-dihydro-1-methyl-3-(2-methylpropyl)- EU-0100642 3,7-Dihydro-1-methyl-3-(2-methylpropyl)-1H-purine-2,6-dione NSC-165960 SC-84962 Spectrum2_001705 ST055758 Xanthine, 3-isobutyl-1-methyl- MLS001066424 NCGC00015559-05 NCGC00094009-02 3-Isobutyl 1-methylxanthine HMS3403I15 3-isobutyl-1-methyl-7H-xanthine IBMX 3-isobutyl-1-methylxantliine J-640140 822I584 KBio2_007702 ANW-54495 KBioSS_000493 Bio1_000456 MCULE-3854999514 BSPBio_001153 1-methyl-3-isobutyl-xanthine DB-047466 2-Acetoxy-Benzoic Acid GTPL388 Oprea1_228781 SMR000326697 Spectrum4_001052 Tox21_500642 MolPort-001-792-510 NCGC00015559-08 NCGC00094009-05 [ Show all ]
Inchi Key	APIXJSLKIYYUKG-UHFFFAOYSA-N
Inchi ID	InChI=1S/C10H14N4O2/c1-6(2)4-14-8-7(11-5-12-8)9(15)13(3)10(14)16/h5-6H,4H2,1-3H3,(H,11,12)
PubChem CID	3758
ChEMBL	CHEMBL275084
IUPHAR	388
BindingDB	15336
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand satisfies Lipinski's rule of five.

Experimental Data

Parameter	Value	Reference	Database source
Potency	12589.3 nM	PubChem BioAssay data set	ChEMBL

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