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Ligand

NameCHEMBL452403
Molecular formulaC61H74N10O10S2
IUPAC name(2S)-2-[[(4R,7S,10S,13S,16S,19S)-10-(4-aminobutyl)-19-[[(2S)-2-amino-3-naphthalen-2-ylpropanoyl]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 weight1171.44
Hydrogen bond acceptor14
Hydrogen bond donor12
XlogP3.7
SynonymsBDBM50413770
Inchi KeyMVJFCZXJQXNACR-LBADJZPHSA-N
Inchi IDInChI=1S/C61H74N10O10S2/c1-35(2)51(60(80)81)70-58(78)50-34-82-83-61(3,4)52(71-53(73)44(63)29-38-21-24-39-16-8-9-17-40(39)28-38)59(79)68-48(30-36-14-6-5-7-15-36)55(75)67-49(32-41-33-64-45-19-11-10-18-43(41)45)57(77)65-46(20-12-13-27-62)54(74)66-47(56(76)69-50)31-37-22-25-42(72)26-23-37/h5-11,14-19,21-26,28,33,35,44,46-52,64,72H,12-13,20,27,29-32,34,62-63H2,1-4H3,(H,65,77)(H,66,74)(H,67,75)(H,68,79)(H,69,76)(H,70,78)(H,71,73)(H,80,81)/t44-,46-,47-,48-,49-,50-,51-,52-/m0/s1
PubChem CID44574152
ChEMBLCHEMBL452403
IUPHARN/A
BindingDB50413770
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
215061Urotensin-2 receptorQ9UKP6UTS2RHomo sapiens (Human)389
215062Urotensin-2 receptorP49684Uts2rRattus norvegicus (Rat)386

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