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GPCR

Name	G-protein coupled receptor homolog US28
Species	Human cytomegalovirus (strain AD169) (HHV-5)
Gene	US28
Synonym	HHRF3
Disease	N/A for non-human GPCRs
Length	354
Amino acid sequence	MTPTTTTAELTTEFDYDEDATPCVFTDVLNQSKPVTLFLYGVVFLFGSIGNFLVIFTITWRRRIQCSGDVYFINLAAADLLFVCTLPLWMQYLLDHNSLASVPCTLLTACFYVAMFASLCFITEIALDRYYAIVYMRYRPVKQACLFSIFWWIFAVIIAIPHFMVVTKKDNQCMTDYDYLEVSYPIILNVELMLGAFVIPLSVISYCYYRISRIVAVSQSRHKGRIVRVLIAVVLVFIIFWLPYHLTLFVDTLKLLKWISSSCEFERSLKRALILTESLAFCHCCLNPLLYVFVGTKFRQELHCLLAEFRQRLFSRDVSWYHSMSFSRRSSPSRRETSSDTLSDEVCRVSQIIP
UniProt	P69332
Protein Data Bank	4xt1
GPCR-HGmod model	N/A
3D structure model	This structure is from PDB ID 4xt1.
BioLiP	BL0309402,BL0309403
Therapeutic Target Database	N/A
ChEMBL	CHEMBL4259
IUPHAR	N/A
DrugBank	N/A

Ligand

Name	methiothepin
Molecular formula	C20H24N2S2
IUPAC name	1-methyl-4-(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine
Molecular weight	356.546
Hydrogen bond acceptor	4
Hydrogen bond donor	0
XlogP	4.2
Synonyms	RLJFTICUTYVZDG-UHFFFAOYSA-N Spectrum3_001602 AKOS005065442 BRD-A07932845-066-08-9 CHEBI:64203 DSSTox_GSID_44000 KBioGR_001504 Methiothepine NCGC00024665-02 NINDS_000913 1-methyl-4-(8-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazine SCHEMBL113526 96654-EP2298738A1 Tox21 110916 Biomol-NT_000094 BSPBio_000529 cid_3039995 GTPL89 LS-111708 Metitepine NCGC00024665-05 Piperazine, 1-[10,11-dihydro-8-(methylthio)dibenzo[b,f]thiepin-10-yl]-4-methyl-, (2Z)-2-butenedioate (1:1) Prestwick2_000375 1-[10,11-dihydro-8-(methylthio)dibenzo[b,f]thiepin-10-yl]-4-methylpiperazine SPBio_002450 AB00053700_19 VUFB-6276 BRD-A07932845-001-01-1 CAS-20229-30-5 DivK1c_000913 KBio1_000913 methanesulfonic acid;1-methyl-4-[3-(methylthio)-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazine Metitepinum [INN-Latin] NCGC00024665-10 (+-)-10-(4-Methylpiperazinyl)-8-(methylthio)-10,11-dihydrodibenzo(b,f)thiepin Ro-8-6837 Spectrum4_001092 API0015806 BRD-A07932845-103-01-5 DSSTox_RID_80096 L000397 Metitepina NCGC00024665-03 Piperazine, 1-(10,11-dihydro-8-(methylthio)dibenzo(b,f)thiepin-10-yl)-4-methyl- 1-(10,11-Dihydro-8-(methylthio)dibenzo(b,f)thiepin-10-yl)-4-methylpiperazine 1-methyl-4-[8-(methylsulfanyl)-10,11-dihydrodibenzo[b,f]thiepin-10-yl]piperazine SMR000326779 96654-EP2305678A1 Tox21_110916 BPBio1_000583 BSPBio_003203 D0X6MT HMS2089P11 mesylic acid;1-methyl-4-[3-(methylthio)-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazine Metitepine [INN] NCGC00024665-06 Prestwick0_000375 Prestwick3_000375 20229-30-5 Spectrum2_001967 AC1L1HFA BRD-A07932845-050-05-9 CCG-204888 DSSTox_CID_24000 KBio3_002423 MLS000859918 NCI60_002300 (+-)-8-Methylthio-10-(4-methylpiperazino)-10,11-dihydrodibenzo(b,f)thiepin 1-methyl-4-(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine SBI-0050781.P003 96654-EP2287163A1 Spectrum5_001832 BDBM78940 BRN 0626221 CHEMBL93240 DTXSID2044000 Lopac0_000804 Metitepina [INN-Spanish] NCGC00024665-04 Piperazine, 1-(10,11-dihydro-8-(methylthio)dibenzo(b,f)thiepin-10-yl)-4-methyl-, (+-)- 1-methyl-4-[8-(methylthio)-10,11-dihydrodibenzo[b,f]thiepin-10-yl]piperazine SPBio_002093 AB00053700 Tox21_110916_1 BPBio1_001352 C20H24N2S2 Dibenzo(b,f)thiepin, 10,11-dihydro-10-(4-methylpiperazinyl)-8-(methylthio)- (+-) IDI1_000913 methanesulfonic acid;1-methyl-4-(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine Metitepinum NCGC00024665-07 (+-)-1-(10,11-Dihydro-8-(methylthio)dibenzo(b,f)thiepin-10-yl)-4-methylpiperazine Prestwick1_000375 [ Show all ]
Inchi Key	RLJFTICUTYVZDG-UHFFFAOYSA-N
Inchi ID	InChI=1S/C20H24N2S2/c1-21-9-11-22(12-10-21)18-13-15-5-3-4-6-19(15)24-20-8-7-16(23-2)14-17(18)20/h3-8,14,18H,9-13H2,1-2H3
PubChem CID	4106
ChEMBL	CHEMBL93240
IUPHAR	89
BindingDB	78940
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand satisfies Lipinski's rule of five.

Experimental Data

Parameter	Value	Reference	Database source
EC50	350.0 nM	PMID25052428	ChEMBL
EC50	354.81 nM	PMID25052428	ChEMBL
Efficacy	10.0 %	PMID25052428	ChEMBL

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