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Ligand

NameCHEMBL1165767
Molecular formulaC51H66N12O12S2
IUPAC name(2S)-2-[[(4R,7S,10S,13S,16S,19R)-19-[[(2S)-4-amino-2-[[(2S)-2-aminopropanoyl]amino]-4-oxobutanoyl]amino]-10-(4-aminobutyl)-16-benzyl-7-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]propanoic acid
Molecular weight1103.28
Hydrogen bond acceptor16
Hydrogen bond donor14
XlogP-2.5
SynonymsAD[CFWKYC]A
BDBM50320462
Inchi KeyBLICVBXAQIYYJW-UZXJSEJMSA-N
Inchi IDInChI=1S/C51H66N12O12S2/c1-27(53)43(66)58-39(23-42(54)65)48(71)63-41-26-77-76-25-40(49(72)56-28(2)51(74)75)62-46(69)37(21-30-15-17-32(64)18-16-30)59-44(67)35(14-8-9-19-52)57-47(70)38(22-31-24-55-34-13-7-6-12-33(31)34)61-45(68)36(60-50(41)73)20-29-10-4-3-5-11-29/h3-7,10-13,15-18,24,27-28,35-41,55,64H,8-9,14,19-23,25-26,52-53H2,1-2H3,(H2,54,65)(H,56,72)(H,57,70)(H,58,66)(H,59,67)(H,60,73)(H,61,68)(H,62,69)(H,63,71)(H,74,75)/t27-,28-,35-,36-,37-,38-,39-,40-,41-/m0/s1
PubChem CID46907606
ChEMBLCHEMBL1165767
IUPHARN/A
BindingDB50320462
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
26677Urotensin-2 receptorP49684Uts2rRattus norvegicus (Rat)386

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