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Ligand

NameCHEMBL500949
Molecular formulaC56H69N11O12S2
IUPAC name(2S)-2-[[(4R,7S,10S,13R,16S,19S)-19-[[(2S)-2-amino-3-(4-nitrophenyl)propanoyl]amino]-10-(3-aminopropyl)-16-benzyl-7-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-20,20-dimethyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-methylbutanoic acid
Molecular weight1152.35
Hydrogen bond acceptor16
Hydrogen bond donor12
XlogP1.9
SynonymsBDBM50413773
Inchi KeyCUBOCDCCFAMMME-UVTBRFMXSA-N
Inchi IDInChI=1S/C56H69N11O12S2/c1-31(2)46(55(76)77)65-53(74)45-30-80-81-56(3,4)47(66-48(69)39(58)25-33-16-20-36(21-17-33)67(78)79)54(75)63-43(26-32-11-6-5-7-12-32)50(71)62-44(28-35-29-59-40-14-9-8-13-38(35)40)52(73)60-41(15-10-24-57)49(70)61-42(51(72)64-45)27-34-18-22-37(68)23-19-34/h5-9,11-14,16-23,29,31,39,41-47,59,68H,10,15,24-28,30,57-58H2,1-4H3,(H,60,73)(H,61,70)(H,62,71)(H,63,75)(H,64,72)(H,65,74)(H,66,69)(H,76,77)/t39-,41-,42-,43-,44+,45-,46-,47-/m0/s1
PubChem CID44574155
ChEMBLCHEMBL500949
IUPHARN/A
BindingDB50413773
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
50620Urotensin-2 receptorQ9UKP6UTS2RHomo sapiens (Human)389
50621Urotensin-2 receptorP49684Uts2rRattus norvegicus (Rat)386

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