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Ligand

NameCHEMBL510618
Molecular formulaC57H71ClN10O10S2
IUPAC name(2S)-2-[[(4R,7S,10S,13S,16S,19S)-10-(4-aminobutyl)-19-[[(2S)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-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 weight1155.82
Hydrogen bond acceptor14
Hydrogen bond donor12
XlogP3.1
SynonymsBDBM50413766
Inchi KeyORQINEDWOQZNMO-KDXYNCTASA-N
Inchi IDInChI=1S/C57H71ClN10O10S2/c1-32(2)47(56(77)78)67-54(75)46-31-79-80-57(3,4)48(68-49(70)40(60)26-34-17-21-37(58)22-18-34)55(76)65-44(27-33-12-6-5-7-13-33)51(72)64-45(29-36-30-61-41-15-9-8-14-39(36)41)53(74)62-42(16-10-11-25-59)50(71)63-43(52(73)66-46)28-35-19-23-38(69)24-20-35/h5-9,12-15,17-24,30,32,40,42-48,61,69H,10-11,16,25-29,31,59-60H2,1-4H3,(H,62,74)(H,63,71)(H,64,72)(H,65,76)(H,66,73)(H,67,75)(H,68,70)(H,77,78)/t40-,42-,43-,44-,45-,46-,47-,48-/m0/s1
PubChem CID44574148
ChEMBLCHEMBL510618
IUPHARN/A
BindingDB50413766
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
248767Urotensin-2 receptorP49684Uts2rRattus norvegicus (Rat)386
248768Urotensin-2 receptorQ9UKP6UTS2RHomo sapiens (Human)389

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