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Ligand

NameCHEMBL524855
Molecular formulaC58H72N10O10S2
IUPAC name(2S)-2-[[(4R,7S,10S,13S,16S,19S)-10-(4-aminobutyl)-16-benzyl-7-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-20,20-dimethyl-6,9,12,15,18-pentaoxo-19-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-methylbutanoic acid
Molecular weight1133.39
Hydrogen bond acceptor14
Hydrogen bond donor12
XlogP2.5
SynonymsBDBM50413777
Inchi KeyGHDRCRPYONKAQM-XJIZABAQSA-N
Inchi IDInChI=1S/C58H72N10O10S2/c1-33(2)48(57(77)78)67-55(75)47-32-79-80-58(3,4)49(68-51(71)43-28-36-16-8-9-17-37(36)30-61-43)56(76)65-45(26-34-14-6-5-7-15-34)52(72)64-46(29-38-31-60-41-19-11-10-18-40(38)41)54(74)62-42(20-12-13-25-59)50(70)63-44(53(73)66-47)27-35-21-23-39(69)24-22-35/h5-11,14-19,21-24,31,33,42-49,60-61,69H,12-13,20,25-30,32,59H2,1-4H3,(H,62,74)(H,63,70)(H,64,72)(H,65,76)(H,66,73)(H,67,75)(H,68,71)(H,77,78)/t42-,43-,44-,45-,46-,47-,48-,49-/m0/s1
PubChem CID44574156
ChEMBLCHEMBL524855
IUPHARN/A
BindingDB50413777
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
96387Urotensin-2 receptorQ9UKP6UTS2RHomo sapiens (Human)389
96388Urotensin-2 receptorP49684Uts2rRattus norvegicus (Rat)386

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