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Ligand

NameCHEMBL3144292
Molecular formulaC58H79IN10O17S3
IUPAC name(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-N-[(2S,3R)-1,3-dihydroxybutan-2-yl]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxy-3-(123I)iodanylphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-19-[[(2S)-3-phenyl-2-[3-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoylamino]propanoyl]amino]-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide
Molecular weight1407.41
Hydrogen bond acceptor21
Hydrogen bond donor18
XlogP0.0
SynonymsN/A
Inchi KeyCWSQNDPKRNEXNE-NRCFFMAJSA-N
Inchi IDInChI=1S/C58H79IN10O17S3/c1-29(72)41(25-70)66-56(84)43-28-89-88-27-42(67-52(80)38(21-31-10-4-3-5-11-31)62-46(75)17-19-87-58-50(78)49(77)48(76)45(26-71)86-58)55(83)64-39(22-32-15-16-44(74)35(59)20-32)53(81)65-40(23-33-24-61-36-13-7-6-12-34(33)36)54(82)63-37(14-8-9-18-60)51(79)69-47(30(2)73)57(85)68-43/h3-7,10-13,15-16,20,24,29-30,37-43,45,47-50,58,61,70-74,76-78H,8-9,14,17-19,21-23,25-28,60H2,1-2H3,(H,62,75)(H,63,82)(H,64,83)(H,65,81)(H,66,84)(H,67,80)(H,68,85)(H,69,79)/t29-,30-,37+,38+,39+,40-,41+,42+,43+,45+,47+,48-,49+,50+,58+/m1/s1/i59-4
PubChem CID90663880
ChEMBLCHEMBL3144292
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

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Total entries: 2
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
52390Somatostatin receptor type 2P30680Sstr2Rattus norvegicus (Rat)369
52391Somatostatin receptor type 2P30874SSTR2Homo sapiens (Human)369

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