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Ligand

NameCHEMBL1165735
Molecular formulaC52H69N11O11S2
IUPAC name(2S)-2-[[(4R,7S,10S,13S,16S,19R)-10-(4-aminobutyl)-19-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-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]-3-methylbutanoic acid
Molecular weight1088.31
Hydrogen bond acceptor15
Hydrogen bond donor13
XlogP0.0
SynonymsAA[CFWKYC]V
BDBM50320458
Inchi KeyATHFDESCOBCLIZ-RYZTZELHSA-N
Inchi IDInChI=1S/C52H69N11O11S2/c1-28(2)43(52(73)74)63-51(72)42-27-76-75-26-41(61-45(66)30(4)56-44(65)29(3)54)50(71)59-38(22-31-12-6-5-7-13-31)47(68)60-40(24-33-25-55-36-15-9-8-14-35(33)36)49(70)57-37(16-10-11-21-53)46(67)58-39(48(69)62-42)23-32-17-19-34(64)20-18-32/h5-9,12-15,17-20,25,28-30,37-43,55,64H,10-11,16,21-24,26-27,53-54H2,1-4H3,(H,56,65)(H,57,70)(H,58,67)(H,59,71)(H,60,68)(H,61,66)(H,62,69)(H,63,72)(H,73,74)/t29-,30-,37-,38-,39-,40-,41-,42-,43-/m0/s1
PubChem CID10985981
ChEMBLCHEMBL1165735
IUPHARN/A
BindingDB50320458
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
13958Urotensin-2 receptorP49684Uts2rRattus norvegicus (Rat)386

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