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Ligand

NameCHEMBL422779
Molecular formulaC42H62N10O7S
IUPAC name(2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]-N-[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
Molecular weight851.081
Hydrogen bond acceptor9
Hydrogen bond donor8
XlogP1.9
Synonyms(R)-1-{(S)-2-[(S)-2-((S)-2-Acetylamino-5-guanidino-pentanoylamino)-3-phenyl-propionylamino]-3-phenyl-propionyl}-pyrrolidine-2-carboxylic acid [(S)-1-((S)-1-carbamoyl-3-methylsulfanyl-propylcarbamoyl)-3-methyl-butyl]-amide
BDBM50052523
Inchi KeyDPVIJCCNTAWHMH-ULWXFTFZSA-N
Inchi IDInChI=1S/C42H62N10O7S/c1-26(2)23-32(38(56)48-30(36(43)54)19-22-60-4)50-40(58)35-18-12-21-52(35)41(59)34(25-29-15-9-6-10-16-29)51-39(57)33(24-28-13-7-5-8-14-28)49-37(55)31(47-27(3)53)17-11-20-46-42(44)45/h5-10,13-16,26,30-35H,11-12,17-25H2,1-4H3,(H2,43,54)(H,47,53)(H,48,56)(H,49,55)(H,50,58)(H,51,57)(H4,44,45,46)/t30-,31-,32-,33-,34-,35+/m0/s1
PubChem CID44337438
ChEMBLCHEMBL422779
IUPHARN/A
BindingDB50052523
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
65977Neuromedin-K receptorP16177Tacr3Rattus norvegicus (Rat)452
65978Substance-K receptorP16610Tacr2Rattus norvegicus (Rat)390
65979Substance-P receptorP30547TACR1Cavia porcellus (Guinea pig)407

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