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Ligand

NameCHEMBL1163475
Molecular formulaC45H54N8O8S2
IUPAC name(4R,7S,10S,13S,16S,19R)-19-acetamido-10-(4-aminobutyl)-16-benzyl-7-[(4-hydroxyphenyl)methyl]-13-(naphthalen-2-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide
Molecular weight899.095
Hydrogen bond acceptor11
Hydrogen bond donor9
XlogP2.8
SynonymsBDBM50320470
(4R,7S,10S,13S,16S,19R)-19-acetamido-10-(4-aminobutyl)-16-benzyl-7-(4-hydroxybenzyl)-13-(naphthalen-2-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosane-4-carboxamide
Inchi KeyHDWATWPWJNTOQQ-BGBFCPIGSA-N
Inchi IDInChI=1S/C45H54N8O8S2/c1-27(54)48-39-26-63-62-25-38(40(47)56)53-44(60)36(23-29-15-18-33(55)19-16-29)50-41(57)34(13-7-8-20-46)49-42(58)37(24-30-14-17-31-11-5-6-12-32(31)21-30)51-43(59)35(52-45(39)61)22-28-9-3-2-4-10-28/h2-6,9-12,14-19,21,34-39,55H,7-8,13,20,22-26,46H2,1H3,(H2,47,56)(H,48,54)(H,49,58)(H,50,57)(H,51,59)(H,52,61)(H,53,60)/t34-,35-,36-,37-,38-,39-/m0/s1
PubChem CID12111224
ChEMBLCHEMBL1163475
IUPHARN/A
BindingDB50320470
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
112390Urotensin-2 receptorP49684Uts2rRattus norvegicus (Rat)386

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