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Ligand

NameCHEMBL412189
Molecular formulaC60H64N10O11
IUPAC name(3S)-3-amino-4-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2R)-1-[[(2R)-1-[[(1S)-1-carboxy-2-phenylethyl]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 weight1101.23
Hydrogen bond acceptor12
Hydrogen bond donor13
XlogP3.5
SynonymsBDBM50407412
Inchi KeyDNUSSGXYBREKAM-RANNHXKVSA-N
Inchi IDInChI=1S/C60H64N10O11/c1-33(2)53(70-58(78)50(28-38-32-64-46-19-11-8-16-42(38)46)67-55(75)47(24-35-20-22-39(71)23-21-35)65-54(74)43(61)29-52(72)73)59(79)68-49(27-37-31-63-45-18-10-7-15-41(37)45)56(76)66-48(26-36-30-62-44-17-9-6-14-40(36)44)57(77)69-51(60(80)81)25-34-12-4-3-5-13-34/h3-23,30-33,43,47-51,53,62-64,71H,24-29,61H2,1-2H3,(H,65,74)(H,66,76)(H,67,75)(H,68,79)(H,69,77)(H,70,78)(H,72,73)(H,80,81)/t43-,47-,48+,49+,50+,51-,53-/m0/s1
PubChem CID44324711
ChEMBLCHEMBL412189
IUPHARN/A
BindingDB50407412
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
64676Substance-K receptorP79218TACR2Oryctolagus cuniculus (Rabbit)384
64677Substance-K receptorP51144TACR2Mesocricetus auratus (Golden hamster)384
64678Substance-K receptorP16610Tacr2Rattus norvegicus (Rat)390

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