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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.
Go to the GPCR page and check other ligands which interact with it.
Go to the ligand page and check other GPCRs which it interacts with.
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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	MLS001218739
Molecular formula	C21H29N3O4
IUPAC name	ethyl 4-[1-(2-methylbenzoyl)piperidine-4-carbonyl]piperazine-1-carboxylate
Molecular weight	387.48
Hydrogen bond acceptor	4
Hydrogen bond donor	0
XlogP	1.7
Synonyms	4-(1-o-toluoylisonipecotoyl)piperazine-1-carboxylic acid ethyl ester MolPort-002-001-314 ethyl 4-[1-(2-methylbenzoyl)piperidine-4-carbonyl]piperazine-1-carboxylate SR-01000505368-1 BAS 05435078 MLS-0445335.0001 4-[1-(2-Methyl-benzoyl)-piperidine-4-carbonyl]-piperazine-1-carboxylic acid ethyl ester CHEMBL1700182 SMR000612162 AC1MK75D ethyl 4-[1-(2-methylphenyl)carbonylpiperidin-4-yl]carbonylpiperazine-1-carboxylate ZINC4559396 BDBM80050 4-[[1-[(2-methylphenyl)-oxomethyl]-4-piperidinyl]-oxomethyl]-1-piperazinecarboxylic acid ethyl ester cid_3152307 SR-01000505368 AKOS000431939 MCULE-8545941972 [ Show all ]
Inchi Key	TWYGQKIOVPITPN-UHFFFAOYSA-N
Inchi ID	InChI=1S/C21H29N3O4/c1-3-28-21(27)24-14-12-23(13-15-24)19(25)17-8-10-22(11-9-17)20(26)18-7-5-4-6-16(18)2/h4-7,17H,3,8-15H2,1-2H3
PubChem CID	3152307
ChEMBL	CHEMBL1700182
IUPHAR	N/A
BindingDB	80050
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	<66600.0 nM	, PubChem BioAssay data set	BindingDB,ChEMBL
IC50	24400.0 nM	, PubChem BioAssay data set	BindingDB,ChEMBL

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