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 DMFold 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

You can:

Ligand

NameMLS000553986
Molecular formulaC22H17ClFN5O5S3
IUPAC name3-chloro-N-[[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]-6-fluoro-1-benzothiophene-2-carboxamide
Molecular weight582.036
Hydrogen bond acceptor11
Hydrogen bond donor3
XlogP5.3
Synonyms3-chloro-N-[[4-[(2,6-dimethoxy-4-pyrimidinyl)sulfamoyl]anilino]-sulfanylidenemethyl]-6-fluoro-1-benzothiophene-2-carboxamide
4-[3-(3-Chloro-6-fluoro-benzo[b]thiophene-2-carbonyl)-thioureido]-N-(2,6-dimethoxy-pyrimidin-4-yl)-benzenesulfonamide
MCULE-9743641591
BAS 00411315
SMR000171429
[ Show all ]
Inchi KeyBLHQRAGSVRXADJ-UHFFFAOYSA-N
Inchi IDInChI=1S/C22H17ClFN5O5S3/c1-33-17-10-16(26-21(27-17)34-2)29-37(31,32)13-6-4-12(5-7-13)25-22(35)28-20(30)19-18(23)14-8-3-11(24)9-15(14)36-19/h3-10H,1-2H3,(H,26,27,29)(H2,25,28,30,35)
PubChem CID3106024
ChEMBLCHEMBL1550812
IUPHARN/A
BindingDBN/A
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand has more than 10 hydrogen bond acceptor.
This ligand is heavier than 500 daltons.
This ligand has a partition coefficient log P greater than 5.

Known GPCRs

You can:

Total entries: 5
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
26670Glucagon-like peptide 1 receptorP43220GLP1RHomo sapiens (Human)463
26668Prostacyclin receptorP43119PTGIRHomo sapiens (Human)386
26671Prostaglandin D2 receptorQ13258PTGDRHomo sapiens (Human)359
26672Prostaglandin E2 receptor EP2 subtypeP43116PTGER2Homo sapiens (Human)358
26669Prostaglandin E2 receptor EP4 subtypeP35408PTGER4Homo sapiens (Human)488

zhanglabzhanggroup.org | (734) 647-1549 | 100 Washtenaw Avenue, Ann Arbor, MI 48109-2218