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GLASS

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Go to the GPCR, ligand, or experimental data tables.
Go to the experimental data table for text mining information in PubMed ID column.
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GPCR

Name	C-C chemokine receptor type 6
Species	Homo sapiens (Human)
Gene	CCR6
Synonym	DRY6 G-protein coupled receptor 29 GPR-CY4 GPR29 GPRCY4 LARC receptor DRY-6 DCCR2 CKR-L3 Chemokine receptor-like 3 CD196 CCR6 CCR-6 CC-CKR-6 C-C CKR-6 STRL22 [ Show all ]
Disease	N/A
Length	374
Amino acid sequence	MSGESMNFSDVFDSSEDYFVSVNTSYYSVDSEMLLCSLQEVRQFSRLFVPIAYSLICVFGLLGNILVVITFAFYKKARSMTDVYLLNMAIADILFVLTLPFWAVSHATGAWVFSNATCKLLKGIYAINFNCGMLLLTCISMDRYIAIVQATKSFRLRSRTLPRSKIICLVVWGLSVIISSSTFVFNQKYNTQGSDVCEPKYQTVSEPIRWKLLMLGLELLFGFFIPLMFMIFCYTFIVKTLVQAQNSKRHKAIRVIIAVVLVFLACQIPHNMVLLVTAANLGKMNRSCQSEKLIGYTKTVTEVLAFLHCCLNPVLYAFIGQKFRNYFLKILKDLWCVRRKYKSSGFSCAGRYSENISRQTSETADNDNASSFTM
UniProt	P51684
Protein Data Bank	N/A
GPCR-HGmod model	P51684
3D structure model	This predicted structure model is from GPCR-EXP P51684.
BioLiP	N/A
Therapeutic Target Database	N/A
ChEMBL	CHEMBL4423
IUPHAR	N/A
DrugBank	N/A

Ligand

Name	MLS-0463045.0001
Molecular formula	C19H21N3O3
IUPAC name	6-tert-butyl-N-[(Z)-pyridin-2-ylmethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
Molecular weight	339.395
Hydrogen bond acceptor	5
Hydrogen bond donor	1
XlogP	3.6
Synonyms	369395-02-8 AKOS005527234 SMR000212022 6-tert-butyl-N-[(Z)-pyridin-2-ylmethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide CHEMBL1904956 MLS000588022 6-tert-butyl-N-[(Z)-2-pyridinylmethylideneamino]-2,3-dihydro-1,4-benzodioxin-3-carboxamide BDBM83208 STK745341 7-tert-Butyl-2,3-dihydro-benzo[1,4]dioxine-2-carboxylic acid [1-pyridin-2-yl-meth-(Z)-ylidene]-hydrazide cid_5928021 AC1NZ9D7 MolPort-000-708-958 6-tert-butyl-N-[(Z)-2-pyridylmethyleneamino]-2,3-dihydro-1,4-benzodioxin-3-carboxamide 7-tert-butyl-N'-[(Z)-pyridin-2-ylmethylidene]-2,3-dihydro-1,4-benzodioxine-2-carbohydrazide [ Show all ]
Inchi Key	JDJGSIZJBSTISP-NHDPSOOVSA-N
Inchi ID	InChI=1S/C19H21N3O3/c1-19(2,3)13-7-8-15-16(10-13)25-17(12-24-15)18(23)22-21-11-14-6-4-5-9-20-14/h4-11,17H,12H2,1-3H3,(H,22,23)/b21-11-
PubChem CID	5928021
ChEMBL	CHEMBL1904956
IUPHAR	N/A
BindingDB	83208
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand satisfies Lipinski's rule of five.

Experimental Data

Parameter	Value	Reference	Database source
IC50	18300.0 nM	, PubChem BioAssay data set	BindingDB,ChEMBL
IC50	29100.0 nM	PubChem BioAssay data set	ChEMBL

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