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Ligand

NameCHEMBL128854
Molecular formulaC38H64N8O9
IUPAC name(3S)-3-amino-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-propylamino]-4-methylpentan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
Molecular weight776.977
Hydrogen bond acceptor11
Hydrogen bond donor9
XlogP-0.7
SynonymsBDBM50001454
3-Amino-N-{1-[1-(1-{[(1-{[(1-carbamoyl-3-methyl-butyl)-propyl-amino]-methyl}-3-methyl-butylcarbamoyl)-methyl]-carbamoyl}-2-methyl-propylcarbamoyl)-2-phenyl-ethylcarbamoyl]-2-hydroxy-ethyl}-succinamic acid
Inchi KeyBJJQIDLSWPHFTF-HLYNNXGTSA-N
Inchi IDInChI=1S/C38H64N8O9/c1-8-14-46(30(34(40)51)16-23(4)5)20-26(15-22(2)3)42-31(48)19-41-38(55)33(24(6)7)45-36(53)28(17-25-12-10-9-11-13-25)43-37(54)29(21-47)44-35(52)27(39)18-32(49)50/h9-13,22-24,26-30,33,47H,8,14-21,39H2,1-7H3,(H2,40,51)(H,41,55)(H,42,48)(H,43,54)(H,44,52)(H,45,53)(H,49,50)/t26-,27-,28-,29-,30-,33-/m0/s1
PubChem CID10010429
ChEMBLCHEMBL128854
IUPHARN/A
BindingDB50001454
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
25202Substance-K receptorP51144TACR2Mesocricetus auratus (Golden hamster)384

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