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Ligand

NameCHEMBL416287
Molecular formulaC41H53N13O13
IUPAC name(3S,6R,12R,15S,18R,25R,28R)-18-(2-amino-2-oxoethyl)-6-[(1R)-1-hydroxyethyl]-12-(1H-imidazol-5-ylmethyl)-15-(1H-indol-3-ylmethyl)-3-methyl-2,5,8,11,14,17,20,23,27-nonaoxo-1,4,7,10,13,16,19,22,26-nonazabicyclo[26.3.0]hentriacontane-25-carboxylic acid
Molecular weight935.953
Hydrogen bond acceptor14
Hydrogen bond donor13
XlogP-3.8
SynonymsBDBM50289656
Inchi KeyKSMDTXOOAPSTEL-HFYOPZJCSA-N
Inchi IDInChI=1S/C41H53N13O13/c1-19-40(65)54-9-5-8-29(54)38(63)52-28(41(66)67)13-31(57)45-16-32(58)49-27(12-30(42)56)37(62)50-25(10-21-14-44-24-7-4-3-6-23(21)24)36(61)51-26(11-22-15-43-18-47-22)35(60)46-17-33(59)53-34(20(2)55)39(64)48-19/h3-4,6-7,14-15,18-20,25-29,34,44,55H,5,8-13,16-17H2,1-2H3,(H2,42,56)(H,43,47)(H,45,57)(H,46,60)(H,48,64)(H,49,58)(H,50,62)(H,51,61)(H,52,63)(H,53,59)(H,66,67)/t19-,20+,25-,26+,27+,28+,29+,34+/m0/s1
PubChem CID44293228
ChEMBLCHEMBL416287
IUPHARN/A
BindingDB50289656
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

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Total entries: 1
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
177140Endothelin receptor type BP28088EDNRBBos taurus (Bovine)441

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