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Ligand

NameCHEMBL338639
Molecular formulaC33H58N12O5
IUPAC name(2S)-N-[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide
Molecular weight702.906
Hydrogen bond acceptor8
Hydrogen bond donor10
XlogP-0.6
SynonymsBDBM50031433
(S)-2-Amino-5-guanidino-pentanoic acid ((S)-1-{(S)-1-[(S)-1-((S)-1-carbamoyl-4-guanidino-butylcarbamoyl)-3-methyl-butylcarbamoyl]-3-methyl-butylcarbamoyl}-2-phenyl-ethyl)-amide
Inchi KeyAIAFPQMEAICSMM-LROMGURASA-N
Inchi IDInChI=1S/C33H58N12O5/c1-19(2)16-24(29(48)42-23(27(35)46)13-9-15-41-33(38)39)44-30(49)25(17-20(3)4)45-31(50)26(18-21-10-6-5-7-11-21)43-28(47)22(34)12-8-14-40-32(36)37/h5-7,10-11,19-20,22-26H,8-9,12-18,34H2,1-4H3,(H2,35,46)(H,42,48)(H,43,47)(H,44,49)(H,45,50)(H4,36,37,40)(H4,38,39,41)/t22-,23-,24-,25-,26-/m0/s1
PubChem CID10078455
ChEMBLCHEMBL338639
IUPHARN/A
BindingDB50031433
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: 1
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
6033Proteinase-activated receptor 1P25116F2RHomo sapiens (Human)425

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