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Ligand

NameCHEMBL390094
Molecular formulaC52H68N10O12S2
IUPAC name(2S)-2-[[(4R,7S,10S,13S,16S,19S)-10-(4-aminobutyl)-19-[[(2S)-2-amino-3-carboxypropanoyl]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 weight1089.29
Hydrogen bond acceptor16
Hydrogen bond donor13
XlogP-2.3
SynonymsBDBM50413761
Inchi KeyIWPZSQYTMKMNRX-POSKKVNKSA-N
Inchi IDInChI=1S/C52H68N10O12S2/c1-28(2)42(51(73)74)61-49(71)40-27-75-76-52(3,4)43(62-44(66)34(54)25-41(64)65)50(72)59-38(22-29-12-6-5-7-13-29)46(68)58-39(24-31-26-55-35-15-9-8-14-33(31)35)48(70)56-36(16-10-11-21-53)45(67)57-37(47(69)60-40)23-30-17-19-32(63)20-18-30/h5-9,12-15,17-20,26,28,34,36-40,42-43,55,63H,10-11,16,21-25,27,53-54H2,1-4H3,(H,56,70)(H,57,67)(H,58,68)(H,59,72)(H,60,69)(H,61,71)(H,62,66)(H,64,65)(H,73,74)/t34-,36-,37-,38-,39-,40-,42-,43-/m0/s1
PubChem CID44421621
ChEMBLCHEMBL390094
IUPHARN/A
BindingDB50413761
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
143545Urotensin-2 receptorQ9UKP6UTS2RHomo sapiens (Human)389
143546Urotensin-2 receptorP49684Uts2rRattus norvegicus (Rat)386

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