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Ligand

NameCHEMBL1163460
Molecular formulaC53H69N11O13S2
IUPAC name(2S)-2-[[(4R,7S,10S,13S,16S,19R)-10-(4-aminobutyl)-19-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-carboxypropanoyl]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 weight1132.32
Hydrogen bond acceptor17
Hydrogen bond donor14
XlogP-3.2
SynonymsBDBM50320457
AD[CFWKYC]V
Inchi KeyMIDDXLODBRIHKS-LUFBBIINSA-N
Inchi IDInChI=1S/C53H69N11O13S2/c1-28(2)44(53(76)77)64-52(75)42-27-79-78-26-41(62-50(73)40(24-43(66)67)58-45(68)29(3)55)51(74)60-37(21-30-11-5-4-6-12-30)47(70)61-39(23-32-25-56-35-14-8-7-13-34(32)35)49(72)57-36(15-9-10-20-54)46(69)59-38(48(71)63-42)22-31-16-18-33(65)19-17-31/h4-8,11-14,16-19,25,28-29,36-42,44,56,65H,9-10,15,20-24,26-27,54-55H2,1-3H3,(H,57,72)(H,58,68)(H,59,69)(H,60,74)(H,61,70)(H,62,73)(H,63,71)(H,64,75)(H,66,67)(H,76,77)/t29-,36-,37-,38-,39-,40-,41-,42-,44-/m0/s1
PubChem CID10909326
ChEMBLCHEMBL1163460
IUPHARN/A
BindingDB50320457
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
206094Urotensin-2 receptorP49684Uts2rRattus norvegicus (Rat)386

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