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

NameCHEMBL105095
Molecular formulaC23H33N3O5S
IUPAC name6-[[2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-N-methyl-7-phenylheptanamide
Molecular weight463.593
Hydrogen bond acceptor7
Hydrogen bond donor5
XlogP1.6
SynonymsSCHEMBL7037358
6-[2-Hydroxy-2-(4-hydroxy-3-methanesulfonylamino-phenyl)-ethylamino]-7-phenyl-heptanoic acid methylamide
BDBM50106821
N-Methyl-6-[beta,4-dihydroxy-3-(methylsulfonylamino)phenethylamino]-7-phenylheptanamide
Inchi KeyAEQVWHWUJWAWAQ-UHFFFAOYSA-N
Inchi IDInChI=1S/C23H33N3O5S/c1-24-23(29)11-7-6-10-19(14-17-8-4-3-5-9-17)25-16-22(28)18-12-13-21(27)20(15-18)26-32(2,30)31/h3-5,8-9,12-13,15,19,22,25-28H,6-7,10-11,14,16H2,1-2H3,(H,24,29)
PubChem CID19073202
ChEMBLCHEMBL105095
IUPHARN/A
BindingDB50106821
DrugBankN/A

Structure

SDF download

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

Known GPCRs

You can:

Total entries: 1
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
3768Beta-3 adrenergic receptorP13945ADRB3Homo sapiens (Human)408

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