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

NameCHEMBL449327
Molecular formulaC54H52N4O16S2
IUPAC name2,4-bis[3-methoxy-4-(thiophene-2-carbonyloxy)phenyl]-1,3-bis[[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]cyclobutane-1,3-dicarboxylic acid
Molecular weight1077.14
Hydrogen bond acceptor18
Hydrogen bond donor6
XlogP8.3
Synonyms1,3-Bis[4-(tert-butyloxycarbonylamino)benzoylamino]-2,4-bis[3-methoxy-4-[(2-thienyl)carbonyloxy]phenyl]cyclobutane-1,3-dicarboxylic acid
CHEMBL2158411
CHEMBL2158414
SCHEMBL12216463
CHEMBL2158412
[ Show all ]
Inchi KeyJSLFGFBQFKCNSQ-UHFFFAOYSA-N
Inchi IDInChI=1S/C54H52N4O16S2/c1-51(2,3)73-49(67)55-33-19-13-29(14-20-33)43(59)57-53(47(63)64)41(31-17-23-35(37(27-31)69-7)71-45(61)39-11-9-25-75-39)54(48(65)66,58-44(60)30-15-21-34(22-16-30)56-50(68)74-52(4,5)6)42(53)32-18-24-36(38(28-32)70-8)72-46(62)40-12-10-26-76-40/h9-28,41-42H,1-8H3,(H,55,67)(H,56,68)(H,57,59)(H,58,60)(H,63,64)(H,65,66)
PubChem CID16186241
ChEMBLCHEMBL449327
IUPHARN/A
BindingDB50260246
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand has more than 5 hydrogen bond donor.
This 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: 1
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
158863Glucagon-like peptide 1 receptorP32301Glp1rRattus norvegicus (Rat)463

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