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Ligand

NameCHEMBL278216
Molecular formulaC34H45N11O5S
IUPAC nameN-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-3-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]-1H-1,2,4-triazole-5-carboxamide
Molecular weight719.866
Hydrogen bond acceptor9
Hydrogen bond donor8
XlogP2.9
SynonymsBDBM50077763
5-((E)-3-Thiophen-2-yl-acryloylamino)-1H-[1,2,4]triazole-3-carboxylic acid {(S)-1-[(S)-1-((S)-1-carbamoyl-2-phenyl-ethylcarbamoyl)-4-guanidino-butylcarbamoyl]-2-cyclohexyl-ethyl}-amide
Inchi KeyBCZMHFIGRPJDNE-JUIWSWHPSA-N
Inchi IDInChI=1S/C34H45N11O5S/c35-28(47)25(19-21-9-3-1-4-10-21)40-30(48)24(14-7-17-38-33(36)37)39-31(49)26(20-22-11-5-2-6-12-22)41-32(50)29-43-34(45-44-29)42-27(46)16-15-23-13-8-18-51-23/h1,3-4,8-10,13,15-16,18,22,24-26H,2,5-7,11-12,14,17,19-20H2,(H2,35,47)(H,39,49)(H,40,48)(H,41,50)(H4,36,37,38)(H2,42,43,44,45,46)/b16-15+/t24-,25-,26-/m0/s1
PubChem CID9810477
ChEMBLCHEMBL278216
IUPHARN/A
BindingDBN/A
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
20720Proteinase-activated receptor 1P25116F2RHomo sapiens (Human)425

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