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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	BAS 06848191
Molecular formula	C14H13N3O5S
IUPAC name	N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-nitrofuran-2-carboxamide
Molecular weight	335.334
Hydrogen bond acceptor	6
Hydrogen bond donor	2
XlogP	3.0
Synonyms	AP-970/41298354 MLS001217121 SMR000612468 2-[(5-nitro-2-furyl)carbonylamino]-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carbo xamide N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-nitro-2-furancarboxamide ST50281278 AC1MKBME HMS2920D19 N-[3-(aminocarbonyl)-4,5,6,7-tetrahydro-1-benzothien-2-yl]-5-nitro-2-furamide MolPort-000-999-127 SR-01000326364 5-Nitro-furan-2-carboxylic acid (3-carbamoyl-4,5,6,7-tetrahydro-benzo[b]thiophen-2-yl)-amide CHEMBL1371649 N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-nitrofuran-2-carboxamide STK248090 AKOS000291758 MCULE-1884048233 Oprea1_445530 BDBM80045 N-(3-aminocarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-nitro-furan-2-carboxamide SR-01000326364-1 cid_3154704 N-(3-carbamoyl-4,5,6,7-tetrahydrobenzothiophen-2-yl)-5-nitro-2-furamide ZINC4454696 [ Show all ]
Inchi Key	CMXOFXZKZSVSRM-UHFFFAOYSA-N
Inchi ID	InChI=1S/C14H13N3O5S/c15-12(18)11-7-3-1-2-4-9(7)23-14(11)16-13(19)8-5-6-10(22-8)17(20)21/h5-6H,1-4H2,(H2,15,18)(H,16,19)
PubChem CID	3154704
ChEMBL	CHEMBL1371649
IUPHAR	N/A
BindingDB	80045
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	28500.0 nM	, PubChem BioAssay data set	BindingDB,ChEMBL

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