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Ligand

NameCHEMBL429000
Molecular formulaC58H70FN11O7S2
IUPAC name(4R,8S,11S,17S)-8-(4-aminobutyl)-17-[[2-amino-3-(3-fluorophenyl)propanoyl]amino]-N-(1-amino-3-naphthalen-1-yl-1-oxopropan-2-yl)-6-tert-butyl-11-(1H-indol-3-ylmethyl)-7,10,13,16-tetraoxo-14-(pyridin-3-ylmethyl)-1,2-dithia-5,9,12,15-tetrazacyclooctadecane-4-carboxamide
Molecular weight1116.39
Hydrogen bond acceptor14
Hydrogen bond donor10
XlogP5.2
Synonyms(4R,8S,11S,17S)-8-(4-Amino-butyl)-17-(2-amino-3-naphthyl-propionylamino)-6-tert-butyl-11-(1H-indol-3-ylmethyl)-7,10,13,16-tetraoxo-14-pyridin-3-ylmethyl-1,2-dithia-5,9,12,15-tetraaza-cyclooctadecane-4-carboxylic acid (1-carbamoyl-2-(m-fluoro-phenyl)-ethyl
BDBM50105465
Inchi KeyAYTGIPIZQAAKOB-BGRKUYOQSA-N
Inchi IDInChI=1S/C58H70FN11O7S2/c1-58(2,3)51-50(71)44(22-8-9-23-60)66-55(75)47(29-38-31-64-43-21-7-6-20-41(38)43)69-54(74)46(27-35-14-12-24-63-30-35)68-57(77)49(70-53(73)42(61)26-34-13-10-18-39(59)25-34)33-79-78-32-48(65-51)56(76)67-45(52(62)72)28-37-17-11-16-36-15-4-5-19-40(36)37/h4-7,10-21,24-25,30-31,42,44-49,51,64-65H,8-9,22-23,26-29,32-33,60-61H2,1-3H3,(H2,62,72)(H,66,75)(H,67,76)(H,68,77)(H,69,74)(H,70,73)/t42?,44-,45?,46?,47-,48-,49+,51?/m0/s1
PubChem CID44325452
ChEMBLCHEMBL429000
IUPHARN/A
BindingDB50105465
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

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Total entries: 1
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
17764Somatostatin receptor type 2P30874SSTR2Homo sapiens (Human)369

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