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	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	cid_3154704 N-(3-carbamoyl-4,5,6,7-tetrahydrobenzothiophen-2-yl)-5-nitro-2-furamide ZINC4454696 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 [ 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

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