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Ligand

NameCHEMBL3215393
Molecular formulaC72H87N13O17
IUPAC name(3S)-3-[[(2S)-2-amino-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propanoyl]amino]-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]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]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
Molecular weight1406.56
Hydrogen bond acceptor19
Hydrogen bond donor19
XlogP0.3
SynonymsN/A
Inchi KeyKKOIGMXJGKXWJM-CWUFBKTRSA-N
Inchi IDInChI=1S/C72H87N13O17/c1-37(2)60(71(100)84-55(30-41-34-77-50-15-7-4-12-46(41)50)68(97)82-54(29-40-33-76-49-14-6-3-11-45(40)49)67(96)79-52(64(75)93)17-9-10-26-73)85-70(99)56(31-42-35-78-51-16-8-5-13-47(42)51)83-66(95)53(28-39-18-22-43(87)23-19-39)81-69(98)57(32-59(88)89)80-65(94)48(74)27-38-20-24-44(25-21-38)101-72-63(92)62(91)61(90)58(36-86)102-72/h3-8,11-16,18-25,33-35,37,48,52-58,60-63,72,76-78,86-87,90-92H,9-10,17,26-32,36,73-74H2,1-2H3,(H2,75,93)(H,79,96)(H,80,94)(H,81,98)(H,82,97)(H,83,95)(H,84,100)(H,85,99)(H,88,89)/t48-,52-,53-,54+,55-,56-,57-,58+,60-,61+,62-,63+,72+/m0/s1
PubChem CID90664128
ChEMBLCHEMBL3215393
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: 2
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
171323Substance-K receptorP51144TACR2Mesocricetus auratus (Golden hamster)384
171324Substance-K receptorP79218TACR2Oryctolagus cuniculus (Rabbit)384

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