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Ligand

NameCHEMBL341015
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-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 weight734.896
Hydrogen bond acceptor11
Hydrogen bond donor10
XlogP-2.0
SynonymsBDBM50001443
MDL-28564
3-Amino-N-[1-(1-{1-[({1-[(1-carbamoyl-3-methyl-butylamino)-methyl]-3-methyl-butylcarbamoyl}-methyl)-carbamoyl]-2-methyl-propylcarbamoyl}-2-phenyl-ethylcarbamoyl)-2-hydroxy-ethyl]-succinamic acid
Inchi KeyPWZNYVOVYOCFLQ-CJQGIMJOSA-N
Inchi IDInChI=1S/C35H58N8O9/c1-19(2)12-23(16-38-25(31(37)48)13-20(3)4)40-28(45)17-39-35(52)30(21(5)6)43-33(50)26(14-22-10-8-7-9-11-22)41-34(51)27(18-44)42-32(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,40,45)(H,41,51)(H,42,49)(H,43,50)(H,46,47)/t23-,24-,25-,26-,27-,30-/m0/s1
PubChem CID9940218
ChEMBLCHEMBL341015
IUPHARN/A
BindingDB50001443
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
271040Substance-K receptorP51144TACR2Mesocricetus auratus (Golden hamster)384

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