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Ligand

NameCHEMBL106184
Molecular formulaC42H65N11O7S
IUPAC name(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]-(3-aminopropyl)amino]acetyl]amino]-N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]-4-methylpentanamide
Molecular weight868.112
Hydrogen bond acceptor10
Hydrogen bond donor9
XlogP0.8
SynonymsBDBM50052521
(S)-2-{2-[{(S)-2-[(S)-2-((S)-2-Acetylamino-5-guanidino-pentanoylamino)-3-phenyl-propionylamino]-3-phenyl-propionyl}-(3-amino-propyl)-amino]-acetylamino}-4-methyl-pentanoic acid ((S)-1-carbamoyl-3-methylsulfanyl-propyl)-amide
Inchi KeyQVIGVXISBGCZTI-ZZTWKDBPSA-N
Inchi IDInChI=1S/C42H65N11O7S/c1-27(2)23-33(39(58)50-31(37(44)56)18-22-61-4)49-36(55)26-53(21-12-19-43)41(60)35(25-30-15-9-6-10-16-30)52-40(59)34(24-29-13-7-5-8-14-29)51-38(57)32(48-28(3)54)17-11-20-47-42(45)46/h5-10,13-16,27,31-35H,11-12,17-26,43H2,1-4H3,(H2,44,56)(H,48,54)(H,49,55)(H,50,58)(H,51,57)(H,52,59)(H4,45,46,47)/t31-,32-,33-,34-,35-/m0/s1
PubChem CID10509839
ChEMBLCHEMBL106184
IUPHARN/A
BindingDB50052521
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
287752Neuromedin-K receptorP16177Tacr3Rattus norvegicus (Rat)452
287751Substance-K receptorP16610Tacr2Rattus norvegicus (Rat)390
287750Substance-P receptorP30547TACR1Cavia porcellus (Guinea pig)407

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