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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	MLS000041320
Molecular formula	C22H23N5
IUPAC name	4-(4-benzylpiperazin-1-yl)-7-methyl-5H-pyrimido[5,4-b]indole
Molecular weight	357.461
Hydrogen bond acceptor	4
Hydrogen bond donor	1
XlogP	3.9
Synonyms	7-methyl-4-[4-(phenylmethyl)piperazin-1-yl]-5H-pyrimido[5,4-b]indole HMS2469E05 AKOS022128872 MolPort-002-613-773 4-(4-benzylpiperazino)-7-methyl-5H-pyrimid[5,4-b]indole CHEMBL1312087 STL343986 846025-81-8 MCULE-7155499276 BDBM36935 regid862844 7-methyl-4-[4-(phenylmethyl)-1-piperazinyl]-5H-pyrimido[5,4-b]indole cid_664077 ZINC59837384 AC1LDAVG 4-(4-benzylpiperazin-1-yl)-7-methyl-5H-pyrimido[5,4-b]indole SMR000044826 [ Show all ]
Inchi Key	DELDQGNRAOOFAU-UHFFFAOYSA-N
Inchi ID	InChI=1S/C22H23N5/c1-16-7-8-18-19(13-16)25-21-20(18)23-15-24-22(21)27-11-9-26(10-12-27)14-17-5-3-2-4-6-17/h2-8,13,15,25H,9-12,14H2,1H3
PubChem CID	664077
ChEMBL	CHEMBL1312087
IUPHAR	N/A
BindingDB	36935
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	10691.0 nM	PubChem BioAssay data set	ChEMBL
Potency	25118.9 nM	PubChem BioAssay data set	ChEMBL
Potency	30131.3 nM	PubChem BioAssay data set	ChEMBL

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