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Ligand

NameCHEMBL1165766
Molecular formulaC50H63N11O12S2
IUPAC name(2S)-2-[[(4R,7S,10S,13S,16S,19R)-19-[[(2S)-4-amino-2-[[(2S)-2-aminopropanoyl]amino]-4-oxobutanoyl]amino]-16-benzyl-7-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-10-methyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-methylbutanoic acid
Molecular weight1074.24
Hydrogen bond acceptor15
Hydrogen bond donor13
XlogP-1.3
SynonymsBDBM50320461
AD[CFWAYC]V
Inchi KeyKLBFPAGTVQXMCB-OGAFOFCQSA-N
Inchi IDInChI=1S/C50H63N11O12S2/c1-25(2)41(50(72)73)61-49(71)39-24-75-74-23-38(59-47(69)37(21-40(52)63)55-42(64)26(3)51)48(70)57-35(18-28-10-6-5-7-11-28)45(67)58-36(20-30-22-53-33-13-9-8-12-32(30)33)44(66)54-27(4)43(65)56-34(46(68)60-39)19-29-14-16-31(62)17-15-29/h5-17,22,25-27,34-39,41,53,62H,18-21,23-24,51H2,1-4H3,(H2,52,63)(H,54,66)(H,55,64)(H,56,65)(H,57,70)(H,58,67)(H,59,69)(H,60,68)(H,61,71)(H,72,73)/t26-,27-,34-,35-,36-,37-,38-,39-,41-/m0/s1
PubChem CID46907604
ChEMBLCHEMBL1165766
IUPHARN/A
BindingDB50320461
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
171755Urotensin-2 receptorP49684Uts2rRattus norvegicus (Rat)386

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