Zhang Lab

National University of Singapore

Home Research COVID-19 Services Publications People Teaching Job Opening News Forum Lab Only

Online Services

●I-TASSER ●I-TASSER-MTD ●C-I-TASSER ●CR-I-TASSER ●QUARK ●C-QUARK ●LOMETS ●MUSTER ●CEthreader ●SEGMER ●DeepFold ●DeepFoldRNA ●FoldDesign ●COFACTOR ●COACH ●MetaGO ●TripletGO ●IonCom ●FG-MD ●ModRefiner ●REMO ●DEMO ●DEMO-EM ●SPRING ●COTH ●Threpp ●PEPPI ●BSpred ●ANGLOR ●EDock ●BSP-SLIM ●SAXSTER ●FUpred ●ThreaDom ●ThreaDomEx ●EvoDesign ●BindProf ●BindProfX ●SSIPe ●GPCR-I-TASSER ●MAGELLAN ●ResQ ●STRUM ●DAMpred

●TM-score ●TM-align ●US-align ●MM-align ●RNA-align ●NW-align ●LS-align ●EDTSurf ●MVP ●MVP-Fit ●SPICKER ●HAAD ●PSSpred ●3DRobot ●MR-REX ●I-TASSER-MR ●SVMSEQ ●NeBcon ●ResPRE ●TripletRes ●DeepPotential ●WDL-RF ●ATPbind ●DockRMSD ●DeepMSA ●FASPR ●EM-Refiner ●GPU-I-TASSER

●BioLiP ●E. coli ●GLASS ●GPCR-HGmod ●GPCR-RD ●GPCR-EXP ●Tara-3D ●TM-fold ●DECOYS ●POTENTIAL ●RW/RWplus ●EvoEF ●HPSF ●THE-DB ●ADDRESS ●Alpaca-Antibody ●CASP7 ●CASP8 ●CASP9 ●CASP10 ●CASP11 ●CASP12 ●CASP13 ●CASP14

GLASS

You can:

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.
Go back to previous page.

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	MLS001035753
Molecular formula	C18H18N2O4S
IUPAC name	N-[(2-hydroxy-5-propan-2-ylphenyl)carbamothioyl]-1,3-benzodioxole-5-carboxamide
Molecular weight	358.412
Hydrogen bond acceptor	5
Hydrogen bond donor	3
XlogP	4.1
Synonyms	HMS2976H20 N-[(2-oxidanyl-5-propan-2-yl-phenyl)carbamothioyl]-1,3-benzodioxole-5-carboxamide AP-970/42736506 MolPort-001-629-972 SR-01000797078-2 CHEMBL1561507 N-[(2-hydroxy-5-propan-2-ylanilino)-sulfanylidenemethyl]-1,3-benzodioxole-5-carboxamide AC1MG1NM MCULE-2503031008 SMR000666309 BDBM80046 N-(1,3-benzodioxol-5-ylcarbonyl)-N'-(2-hydroxy-5-isopropylphenyl)thiourea ZINC4998976 cid_2954096 N-[(2-hydroxy-5-propan-2-ylphenyl)carbamothioyl]-1,3-benzodioxole-5-carboxamide AKOS000443596 SR-01000797078 N-[(2-hydroxy-5-isopropyl-phenyl)thiocarbamoyl]-piperonylamide [ Show all ]
Inchi Key	CZQVWFIRDZMZCS-UHFFFAOYSA-N
Inchi ID	InChI=1S/C18H18N2O4S/c1-10(2)11-3-5-14(21)13(7-11)19-18(25)20-17(22)12-4-6-15-16(8-12)24-9-23-15/h3-8,10,21H,9H2,1-2H3,(H2,19,20,22,25)
PubChem CID	2954096
ChEMBL	CHEMBL1561507
IUPHAR	N/A
BindingDB	80046
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	45400.0 nM	, PubChem BioAssay data set	BindingDB,ChEMBL

zhanglabzhanggroup.org | +65-6601-1241 | Computing 1, 13 Computing Drive, Singapore 117417