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

NameCHEMBL2372064
Molecular formulaC44H74N8O14
IUPAC nametert-butyl 2-[(6S,9R,16S,17S,20R,23S)-21-hydroxy-16-[[(2S)-2-hydroxy-2-[(2R,5R,6R)-2-hydroxy-6-methyl-5-[(2S)-2-methylbutyl]oxan-2-yl]propanoyl]amino]-6,20-dimethyl-2,5,8,15,19,22-hexaoxo-17-propan-2-yl-18-oxa-1,4,7,13,14,21,27-heptazatricyclo[21.4.0.09,14]heptacosan-7-yl]acetate
Molecular weight939.118
Hydrogen bond acceptor16
Hydrogen bond donor7
XlogP2.6
SynonymsN/A
Inchi KeyCOODKPSWHSRDLL-MRYXGRAWSA-N
Inchi IDInChI=1S/C44H74N8O14/c1-12-25(4)21-29-17-18-44(62,65-28(29)7)43(11,61)41(60)48-34-35(24(2)3)64-40(59)27(6)52(63)38(57)31-16-14-19-46-50(31)32(53)22-45-36(55)26(5)49(23-33(54)66-42(8,9)10)37(56)30-15-13-20-47-51(30)39(34)58/h24-31,34-35,46-47,61-63H,12-23H2,1-11H3,(H,45,55)(H,48,60)/t25-,26-,27+,28+,29+,30+,31-,34-,35-,43+,44+/m0/s1
PubChem CID73348648
ChEMBLCHEMBL2372064
IUPHARN/A
BindingDBN/A
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.

Known GPCRs

You can:

Total entries: 1
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
46819C5a anaphylatoxin chemotactic receptor 1P21730C5AR1Homo sapiens (Human)350

zhanglabzhanggroup.org | +65-6601-1241 | Computing 1, 13 Computing Drive, Singapore 117417