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Ligand

NameCHEMBL3361404
Molecular formulaC41H56N6O10S
IUPAC name(3S)-4-[[(2S)-1-[[(2S)-1-[[(E,4R)-4-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]-6-methylhept-2-enyl]amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(3-carboxypropanoylamino)-4-oxobutanoic acid
Molecular weight824.991
Hydrogen bond acceptor11
Hydrogen bond donor7
XlogP2.1
SynonymsBDBM50028021
Inchi KeyMMGMPBHKVDMGED-SEBHWXEDSA-N
Inchi IDInChI=1S/C41H56N6O10S/c1-26(2)22-29(38(54)45-30(37(42)53)19-21-58-4)16-11-20-43-40(56)33(24-28-14-9-6-10-15-28)47(3)41(57)32(23-27-12-7-5-8-13-27)46-39(55)31(25-36(51)52)44-34(48)17-18-35(49)50/h5-16,26,29-33H,17-25H2,1-4H3,(H2,42,53)(H,43,56)(H,44,48)(H,45,54)(H,46,55)(H,49,50)(H,51,52)/b16-11+/t29-,30-,31-,32-,33-/m0/s1
PubChem CID118724964
ChEMBLCHEMBL3361404
IUPHARN/A
BindingDB50028021
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: 2
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
449886Neuromedin-K receptorP29371TACR3Homo sapiens (Human)465
449887Neuromedin-K receptorP16177Tacr3Rattus norvegicus (Rat)452

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