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Ligand

NameCHEMBL407511
Molecular formulaC39H57N7O6S
IUPAC name(2S)-N-[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-[(2S)-2-[[(2S)-2-(5-aminopentanoylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide
Molecular weight751.988
Hydrogen bond acceptor8
Hydrogen bond donor6
XlogP3.0
SynonymsBDBM50001595
1-{2-[2-(5-Amino-pentanoylamino)-3-phenyl-propionylamino]-3-phenyl-propionyl}-pyrrolidine-2-carboxylic acid [1-(1-carbamoyl-3-methylsulfanyl-propylcarbamoyl)-3-methyl-butyl]-amide
Inchi KeyBWXRCFNZBHEVIO-ZTTXAYQISA-N
Inchi IDInChI=1S/C39H57N7O6S/c1-26(2)23-30(36(49)43-29(35(41)48)19-22-53-3)44-38(51)33-17-12-21-46(33)39(52)32(25-28-15-8-5-9-16-28)45-37(50)31(24-27-13-6-4-7-14-27)42-34(47)18-10-11-20-40/h4-9,13-16,26,29-33H,10-12,17-25,40H2,1-3H3,(H2,41,48)(H,42,47)(H,43,49)(H,44,51)(H,45,50)/t29-,30-,31-,32-,33-/m0/s1
PubChem CID10259515
ChEMBLCHEMBL407511
IUPHARN/A
BindingDB50001595
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand has more than 5 hydrogen bond donor.
This ligand is heavier than 500 daltons.

Known GPCRs

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Total entries: 3
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
34852Neuromedin-K receptorP16177Tacr3Rattus norvegicus (Rat)452
34853Substance-K receptorP16610Tacr2Rattus norvegicus (Rat)390
34851Substance-P receptorP30547TACR1Cavia porcellus (Guinea pig)407

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