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

NameBDBM46978
Molecular formulaC16H17NO4S
IUPAC name(4-hydroxy-2-methyl-5-prop-1-en-2-ylanilino) benzenesulfonate
Molecular weight319.375
Hydrogen bond acceptor5
Hydrogen bond donor2
XlogP4.5
Synonymsbenzenesulfonic acid [(5-isopropyl-4-keto-2-methyl-cyclohexa-2,5-dien-1-ylidene)amino] ester
[(2-methyl-4-oxidanylidene-5-propan-2-yl-cyclohexa-2,5-dien-1-ylidene)amino] benzenesulfonate
benzenesulfonic acid [(Z)-(5-isopropyl-4-keto-2-methyl-cyclohexa-2,5-dien-1-ylidene)amino] ester
benzenesulfonic acid [(2-methyl-4-oxo-5-propan-2-yl-1-cyclohexa-2,5-dienylidene)amino] ester
cid_1909670
Inchi KeyBFQSXMLNYMUQOI-UHFFFAOYSA-N
Inchi IDInChI=1S/C16H17NO4S/c1-11(2)14-10-15(12(3)9-16(14)18)17-21-22(19,20)13-7-5-4-6-8-13/h4-10,17-18H,1H2,2-3H3
PubChem CID91896694
ChEMBLN/A
IUPHARN/A
BindingDB46978
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand satisfies Lipinski's rule of five.

Known GPCRs

You can:

Total entries: 2
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
22569Apelin receptorP35414APLNRHomo sapiens (Human)380
22570Type-1 angiotensin II receptorP30556AGTR1Homo sapiens (Human)359

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