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	MLS000684823
Molecular formula	C18H14BrClN2O4
IUPAC name	methyl 1-(3-bromobenzoyl)-5-(4-chlorophenyl)-5-hydroxy-4H-pyrazole-3-carboxylate
Molecular weight	437.674
Hydrogen bond acceptor	5
Hydrogen bond donor	1
XlogP	3.8
Synonyms	1-(3-bromobenzoyl)-5-(4-chlorophenyl)-5-hydroxy-2-pyrazoline-3-carboxylic acid methyl ester CHEMBL1406895 AC1MEU9O HMS3381P10 REGID_for_CID_2884240 CBMicro_044029 methyl 1-(3-bromophenyl)carbonyl-5-(4-chlorophenyl)-5-oxidanyl-4H-pyrazole-3-carboxylate SR-01000226722-1 1-[(3-bromophenyl)-oxomethyl]-5-(4-chlorophenyl)-5-hydroxy-4H-pyrazole-3-carboxylic acid methyl ester cid_2884240 MolPort-002-182-781 BDBM70948 methyl 1-(3-bromobenzoyl)-5-(4-chlorophenyl)-5-hydroxy-4,5-dihydro-1H-pyrazole-3-carboxylate SMR000268117 MLS-0289945.0001 HMS2595I15 Opera_ID_247 BIM-0044053.P001 methyl 1-(3-bromobenzoyl)-5-(4-chlorophenyl)-5-hydroxy-4H-pyrazole-3-carboxylate SR-01000226722 [ Show all ]
Inchi Key	SQBIDZGSWLVWJR-UHFFFAOYSA-N
Inchi ID	InChI=1S/C18H14BrClN2O4/c1-26-17(24)15-10-18(25,12-5-7-14(20)8-6-12)22(21-15)16(23)11-3-2-4-13(19)9-11/h2-9,25H,10H2,1H3
PubChem CID	2884240
ChEMBL	CHEMBL1406895
IUPHAR	N/A
BindingDB	70948
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	13700.0 nM	, PubChem BioAssay data set	BindingDB,ChEMBL
IC50	14100.0 nM	, PubChem BioAssay data set	BindingDB,ChEMBL

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