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Ligand

NameCHEMBL267409
Molecular formulaC53H58N10O11
IUPAC name(3S)-3-amino-4-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2R)-1-[[(2R)-1-(carboxymethylamino)-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 weight1011.11
Hydrogen bond acceptor12
Hydrogen bond donor13
XlogP1.6
SynonymsBDBM50407443
Inchi KeyKYJHQSMYCIORJD-JXTWLXLKSA-N
Inchi IDInChI=1S/C53H58N10O11/c1-28(2)47(63-52(73)44(22-32-26-57-40-14-8-5-11-36(32)40)61-50(71)41(19-29-15-17-33(64)18-16-29)59-48(69)37(54)23-45(65)66)53(74)62-43(21-31-25-56-39-13-7-4-10-35(31)39)51(72)60-42(49(70)58-27-46(67)68)20-30-24-55-38-12-6-3-9-34(30)38/h3-18,24-26,28,37,41-44,47,55-57,64H,19-23,27,54H2,1-2H3,(H,58,70)(H,59,69)(H,60,72)(H,61,71)(H,62,74)(H,63,73)(H,65,66)(H,67,68)/t37-,41-,42+,43+,44+,47-/m0/s1
PubChem CID44324701
ChEMBLCHEMBL267409
IUPHARN/A
BindingDB50407443
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: 3
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
181178Substance-K receptorP51144TACR2Mesocricetus auratus (Golden hamster)384
181179Substance-K receptorP79218TACR2Oryctolagus cuniculus (Rabbit)384
181180Substance-K receptorP16610Tacr2Rattus norvegicus (Rat)390

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