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Ligand

NameCHEMBL128175
Molecular formulaC35H58N8O9
IUPAC name(3S)-3-amino-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
Molecular weight734.896
Hydrogen bond acceptor11
Hydrogen bond donor10
XlogP-2.0
SynonymsBDBM50001446
3-Amino-N-(1-{1-benzyl-2-[1-({[1-(1-carbamoyl-3-methyl-butylcarbamoyl)-3-methyl-butylcarbamoyl]-methyl}-carbamoyl)-2-methyl-propylamino]-ethylcarbamoyl}-2-hydroxy-ethyl)-succinamic acid
Inchi KeyLKKVBBKSWJHIPS-CJQGIMJOSA-N
Inchi IDInChI=1S/C35H58N8O9/c1-19(2)12-25(31(37)48)42-33(50)26(13-20(3)4)41-28(45)17-39-35(52)30(21(5)6)38-16-23(14-22-10-8-7-9-11-22)40-34(51)27(18-44)43-32(49)24(36)15-29(46)47/h7-11,19-21,23-27,30,38,44H,12-18,36H2,1-6H3,(H2,37,48)(H,39,52)(H,40,51)(H,41,45)(H,42,50)(H,43,49)(H,46,47)/t23-,24-,25-,26-,27-,30-/m0/s1
PubChem CID10485118
ChEMBLCHEMBL128175
IUPHARN/A
BindingDB50001446
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
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GLASS IDNameUniProtGeneSpeciesLength
189684Substance-K receptorP51144TACR2Mesocricetus auratus (Golden hamster)384

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