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Ligand

NameCHEMBL2370585
Molecular formulaC66H83N13O17
IUPAC name(3S)-3-[[(2S)-2-amino-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoyl]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 weight1330.46
Hydrogen bond acceptor19
Hydrogen bond donor19
XlogP-1.8
SynonymsN/A
Inchi KeyASAODNKCBDEUDD-KVVIGZHKSA-N
Inchi IDInChI=1S/C66H83N13O17/c1-33(2)54(65(94)78-49(25-36-29-71-44-15-7-4-12-40(36)44)62(91)76-48(24-35-28-70-43-14-6-3-11-39(35)43)61(90)73-46(58(69)87)17-9-10-22-67)79-64(93)50(26-37-30-72-45-16-8-5-13-41(37)45)77-60(89)47(23-34-18-20-38(81)21-19-34)75-63(92)51(27-53(82)83)74-59(88)42(68)32-95-66-57(86)56(85)55(84)52(31-80)96-66/h3-8,11-16,18-21,28-30,33,42,46-52,54-57,66,70-72,80-81,84-86H,9-10,17,22-27,31-32,67-68H2,1-2H3,(H2,69,87)(H,73,90)(H,74,88)(H,75,92)(H,76,91)(H,77,89)(H,78,94)(H,79,93)(H,82,83)/t42-,46-,47-,48+,49-,50-,51-,52+,54-,55+,56-,57+,66+/m0/s1
PubChem CID73354577
ChEMBLCHEMBL2370585
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
12965Substance-K receptorP79218TACR2Oryctolagus cuniculus (Rabbit)384
12966Substance-K receptorP51144TACR2Mesocricetus auratus (Golden hamster)384

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