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Ligand

NameCHEMBL339591
Molecular formulaC42H64N8O9
IUPAC name(3S)-3-amino-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[3-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-propylamino]-4-methylpentan-2-yl]amino]-3-oxopropyl]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 weight825.021
Hydrogen bond acceptor11
Hydrogen bond donor9
XlogP-0.5
SynonymsBDBM50001435
3-Amino-N-[1-(1-{1-[2-(1-{[(1-carbamoyl-2-phenyl-ethyl)-propyl-amino]-methyl}-3-methyl-butylcarbamoyl)-ethylcarbamoyl]-2-methyl-propylcarbamoyl}-2-phenyl-ethylcarbamoyl)-2-hydroxy-ethyl]-succinamic acid
Inchi KeyIUHIOVLNWRFEQH-VGNPQVDOSA-N
Inchi IDInChI=1S/C42H64N8O9/c1-6-19-50(34(38(44)55)22-29-15-11-8-12-16-29)24-30(20-26(2)3)46-35(52)17-18-45-42(59)37(27(4)5)49-40(57)32(21-28-13-9-7-10-14-28)47-41(58)33(25-51)48-39(56)31(43)23-36(53)54/h7-16,26-27,30-34,37,51H,6,17-25,43H2,1-5H3,(H2,44,55)(H,45,59)(H,46,52)(H,47,58)(H,48,56)(H,49,57)(H,53,54)/t30-,31-,32-,33-,34-,37-/m0/s1
PubChem CID10033398
ChEMBLCHEMBL339591
IUPHARN/A
BindingDB50001435
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
142009Substance-K receptorP51144TACR2Mesocricetus auratus (Golden hamster)384

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