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Ligand

NameCHEMBL397818
Molecular formulaC38H64N12O11
IUPAC name(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxy-3-nitrophenyl)propanoyl]amino]-3-methylpentanamide
Molecular weight865.003
Hydrogen bond acceptor13
Hydrogen bond donor12
XlogP0.0
SynonymsN/A
Inchi KeyGKKUWIVEDWLPRU-JWNJMICYSA-N
Inchi IDInChI=1S/C38H64N12O11/c1-7-20(5)30(32(40)54)48-36(58)26(15-22-11-12-28(52)27(16-22)50(60)61)47-34(56)24(10-9-13-43-38(41)42)45-29(53)17-44-37(59)31(21(6)8-2)49-35(57)25(14-19(3)4)46-33(55)23(39)18-51/h11-12,16,19-21,23-26,30-31,51-52H,7-10,13-15,17-18,39H2,1-6H3,(H2,40,54)(H,44,59)(H,45,53)(H,46,55)(H,47,56)(H,48,58)(H,49,57)(H4,41,42,43)/t20-,21-,23-,24-,25-,26-,30-,31-/m0/s1
PubChem CID44433885
ChEMBLCHEMBL397818
IUPHARN/A
BindingDBN/A
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand has more than 5 hydrogen bond donor.
This ligand has more than 10 hydrogen bond acceptor.
This ligand is heavier than 500 daltons.

Known GPCRs

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Total entries: 1
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GLASS IDNameUniProtGeneSpeciesLength
538419Proteinase-activated receptor 2P55085F2RL1Homo sapiens (Human)397

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