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Ligand

NameCHEMBL3215392
Molecular formulaC46H56N8O13
IUPAC name(3S)-3-amino-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propan-2-yl]amino]-4-oxobutanoic acid
Molecular weight928.997
Hydrogen bond acceptor14
Hydrogen bond donor13
XlogP-1.7
SynonymsN/A
Inchi KeyHDYJMAWGJFSVNH-ZUMYJGPJSA-N
Inchi IDInChI=1S/C46H56N8O13/c1-22(2)37(45(65)51-32(41(48)61)16-24-19-49-30-9-5-3-7-27(24)30)54-44(64)34(17-25-20-50-31-10-6-4-8-28(25)31)53-43(63)33(52-42(62)29(47)18-36(56)57)15-23-11-13-26(14-12-23)66-46-40(60)39(59)38(58)35(21-55)67-46/h3-14,19-20,22,29,32-35,37-40,46,49-50,55,58-60H,15-18,21,47H2,1-2H3,(H2,48,61)(H,51,65)(H,52,62)(H,53,63)(H,54,64)(H,56,57)/t29-,32-,33-,34-,35+,37-,38+,39-,40+,46+/m0/s1
PubChem CID90664127
ChEMBLCHEMBL3215392
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
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
112455Substance-K receptorP79218TACR2Oryctolagus cuniculus (Rabbit)384

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