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Ligand

NameCHEMBL218825
Molecular formulaC50H66N10O10S2
IUPAC name(2S)-2-[[(4R,7S,10S,13S,16S,19R)-10-(4-aminobutyl)-19-[(2-amino-2-methylpropanoyl)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 weight1031.26
Hydrogen bond acceptor14
Hydrogen bond donor12
XlogP0.4
SynonymsBDBM50002728
Inchi KeyACCUVLIOZZTEQV-IFLLZMBLSA-N
Inchi IDInChI=1S/C50H66N10O10S2/c1-28(2)41(48(68)69)60-47(67)39-26-71-72-27-40(59-49(70)50(3,4)52)46(66)56-36(22-29-12-6-5-7-13-29)43(63)57-38(24-31-25-53-34-15-9-8-14-33(31)34)45(65)54-35(16-10-11-21-51)42(62)55-37(44(64)58-39)23-30-17-19-32(61)20-18-30/h5-9,12-15,17-20,25,28,35-41,53,61H,10-11,16,21-24,26-27,51-52H2,1-4H3,(H,54,65)(H,55,62)(H,56,66)(H,57,63)(H,58,64)(H,59,70)(H,60,67)(H,68,69)/t35-,36-,37-,38-,39-,40-,41-/m0/s1
PubChem CID11995279
ChEMBLCHEMBL218825
IUPHARN/A
BindingDB50002728
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
1434Urotensin-2 receptorQ9UKP6UTS2RHomo sapiens (Human)389

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