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

You can:

Ligand

NameCHEMBL243331
Molecular formulaC30H36ClNO11
IUPAC namebis(butanoyloxymethyl) 5-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1,3-benzodioxole-2,2-dicarboxylate
Molecular weight622.064
Hydrogen bond acceptor12
Hydrogen bond donor2
XlogP5.0
Synonyms5-[(R)-2-[[(R)-beta-Hydroxy-3-chlorophenethyl]amino]propyl]-1,3-benzodioxole-2,2-dicarboxylic acid bis(butyryloxymethyl) ester
Inchi KeyIPJWKQWZQMXWIP-XXBNENTESA-N
Inchi IDInChI=1S/C30H36ClNO11/c1-4-7-26(34)38-17-40-28(36)30(29(37)41-18-39-27(35)8-5-2)42-24-12-11-20(14-25(24)43-30)13-19(3)32-16-23(33)21-9-6-10-22(31)15-21/h6,9-12,14-15,19,23,32-33H,4-5,7-8,13,16-18H2,1-3H3/t19-,23+/m1/s1
PubChem CID44300321
ChEMBLCHEMBL243331
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.

Known GPCRs

You can:

Total entries: 1
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
138641Beta-3 adrenergic receptorP26255Adrb3Rattus norvegicus (Rat)400

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