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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	MLS001116168
Molecular formula	C19H15ClFN3O3S
IUPAC name	5-chloro-N-(4-fluorophenyl)-2-[(2-methylphenyl)methylsulfonyl]pyrimidine-4-carboxamide
Molecular weight	419.855
Hydrogen bond acceptor	6
Hydrogen bond donor	1
XlogP	3.5
Synonyms	MLS-0363689.0001 SMR000625791 5-chloranyl-N-(4-fluorophenyl)-2-[(2-methylphenyl)methylsulfonyl]pyrimidine-4-carboxamide HMS2956K13 5-chloro-N-(4-fluorophenyl)-2-[(2-methylphenyl)methylsulfonyl]-4-pyrimidinecarboxamide AKOS001523551 CHEMBL1477528 STK517433 5-chloro-N-(4-fluorophenyl)-2-(2-methylbenzyl)sulfonyl-pyrimidine-4-carboxamide MCULE-2267422856 5-chloro-N-(4-fluorophenyl)-2-[(2-methylphenyl)methylsulfonyl]pyrimidine-4-carboxamide BDBM54506 MolPort-000-542-293 cid_16452954 ZINC9206947 5-chloro-N-(4-fluorophenyl)-2-[(2-methylbenzyl)sulfonyl]pyrimidine-4-carboxamide [ Show all ]
Inchi Key	LIEQNFQFBUWUFS-UHFFFAOYSA-N
Inchi ID	InChI=1S/C19H15ClFN3O3S/c1-12-4-2-3-5-13(12)11-28(26,27)19-22-10-16(20)17(24-19)18(25)23-15-8-6-14(21)7-9-15/h2-10H,11H2,1H3,(H,23,25)
PubChem CID	16452954
ChEMBL	CHEMBL1477528
IUPHAR	N/A
BindingDB	54506
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	16700.0 nM	, PubChem BioAssay data set	BindingDB,ChEMBL
IC50	24500.0 nM	, PubChem BioAssay data set	BindingDB,ChEMBL

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