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GLASS

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GPCR

Name	5-hydroxytryptamine receptor 1B
Species	Homo sapiens (Human)
Gene	HTR1B
Synonym	5-HT1B receptor 5-HT-1B 5-HT-1D-beta 5-HT1B Serotonin 1D beta receptor HTR1D2 5-HT1B serotonin receptor 5-HT1DB 5-HT1Dbeta 5-hydroxytryptamine (serotonin) receptor 1B, G protein-coupled serotonin receptor 1B S12 [ Show all ]
Disease	Chronic schizophrenics Major depressive disorder Migraine headaches Mood disorder Psychotic disorders Anxiety disorder [ Show all ]
Length	390
Amino acid sequence	MEEPGAQCAPPPPAGSETWVPQANLSSAPSQNCSAKDYIYQDSISLPWKVLLVMLLALITLATTLSNAFVIATVYRTRKLHTPANYLIASLAVTDLLVSILVMPISTMYTVTGRWTLGQVVCDFWLSSDITCCTASILHLCVIALDRYWAITDAVEYSAKRTPKRAAVMIALVWVFSISISLPPFFWRQAKAEEEVSECVVNTDHILYTVYSTVGAFYFPTLLLIALYGRIYVEARSRILKQTPNRTGKRLTRAQLITDSPGSTSSVTSINSRVPDVPSESGSPVYVNQVKVRVSDALLEKKKLMAARERKATKTLGIILGAFIVCWLPFFIISLVMPICKDACWFHLAIFDFFTWLGYLNSLINPIIYTMSNEDFKQAFHKLIRFKCTS
UniProt	P28222
Protein Data Bank	4iar, 6g79, 5v54
GPCR-HGmod model	P28222
3D structure model	This structure is from PDB ID 4iar.
BioLiP	BL0239857, BL0403524,BL0403525, BL0417722
Therapeutic Target Database	T07806
ChEMBL	CHEMBL1898
IUPHAR	2
DrugBank	BE0000797

Ligand

Name	duloxetine
Molecular formula	C18H19NOS
IUPAC name	(3S)-N-methyl-3-naphthalen-1-yloxy-3-thiophen-2-ylpropan-1-amine
Molecular weight	297.416
Hydrogen bond acceptor	3
Hydrogen bond donor	1
XlogP	4.3
Synonyms	(S)-N-Methyl-gamma-(1-naphthalenyloxy)-2-thiophenepropanamine VA11973 AB00639911-13 AN-15424 CAS_136434-34-9 CTK8B9954 Duloxetine (INN) HY-B0161 methyl[(3S)-3-(naphthalen-1-yloxy)-3-(thiophen-2-yl)propyl]amine NCGC00164559-02 (3s)-n-methyl-3-naphthalen-1-yloxy-3-thiophen-2-yl-propan-1amine RTC-064103 SBI-0206832.P001 2-Thiophenepropanamine, N-methyl-gamma-(1-naphthalenyloxy)-, (S)- Yentreve (TN) AC-15704 AS-35259 D01AXB duloxetine, (+)-isomer KB-211921 MLS001423946 (3S)-N-methyl-3-(1-naphthyloxy)-3-(2-thienyl)propan-1-amine PDSP1_000969 (S)-(+)-N-methyl-3-(1-naphthyloxy)-3-(2-thienyl)propylamine (S)-N-methyl-3-(1-naphthalenyloxy)-3-(2-thienyl) propanamine SMR000449282 539D594 AJ-26827 BDBM84745 CPD000449282 DTXSID6048385 HMS2051I05 LY-248686 NC00013 (3S)-N-methyl-3-naphthalen-1-yloxy-3-thiophen-2-yl-propan-1 amine PDSP2_001369 SAM001247059 116539-59-4 Xeristar AB00639911_15 ANW-63714 CCG-100763 Cymbalta Duloxetine Boehringer Ingelheim J-003455 MFCD06801358 (+)-(S)-N-Methyl-3-(1-naphthyloxy)-3-(2-thienyl)propylamin NCGC00164559-04 (3S)-N-methyl-3-naphthalen-1-yloxy-3-thiophen-2-ylpropan-1-amine SC-19047 ZEUITGRIYCTCEM-KRWDZBQOSA-N AC1L1U0Q AX8017669 CHEMBL1175 D07880 FT-0657836 LS-172322 MolPort-003-847-038 (3S)-N-methyl-3-(naphthalen-1-yloxy)-3-(2-thienyl)propan-1-amine PDSP1_001385 (S)-Duloxetine (S)-N-Methyl-3-(naphthalen-1-yloxy)-3-(thiophen-2-yl)propan-1-amine UNII-O5TNM5N07U AKOS015851058 C18H19NOS CS-2885 HSDB 7368 LY248686 NCGC00164559-01 (3S)-N-methyl-3-naphthalen-1-yloxy-3-thiophen-2-yl-propan-1-amine RL00632 SB19317 2-Thiophenepropanamine, N-methyl-gamma-(1-naphthalenyloxy)-, (gammaS)- Yentreve AB00639911_16 Ariclaim CHEBI:36795 Cymbalta (TN) Duloxetine [INN:BAN] J-523680 MLS000758267 (+)-(S)-N-Methyl-3-(1-naphthyloxy)-3-(2-thienyl)propylamine monohydrochloride O5TNM5N07U (S)-(+)-N-methyl-3-(1-naphthaleneoxy)-3-(2-thienyl)propanamine (S)-Duloxetine;LY248686 SCHEMBL8291 29E ZINC1536779 AC1Q57H7 BC209438 CM14423 DB00476 GTPL202 LY 248686 N-Methyl-gama-(1-naphthalenyloxy)-2-thiophenepropanamine (3s)-N-Methyl-3-(Naphthalen-1-Yloxy)-3-(Thiophen-2-Yl)propan-1-Amine PDSP2_000953 [ Show all ]
Inchi Key	ZEUITGRIYCTCEM-KRWDZBQOSA-N
Inchi ID	InChI=1S/C18H19NOS/c1-19-12-11-17(18-10-5-13-21-18)20-16-9-4-7-14-6-2-3-8-15(14)16/h2-10,13,17,19H,11-12H2,1H3/t17-/m0/s1
PubChem CID	60835
ChEMBL	CHEMBL1175
IUPHAR	202
BindingDB	84745
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand satisfies Lipinski's rule of five.

Experimental Data

Parameter	Value	Reference	Database source
Ki	3959.0 nM	PMID11750180	BindingDB

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