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Ligand

NameCHEMBL583102
Molecular formulaC60H81N13O14S2
IUPAC name(3S)-3-amino-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
Molecular weight1272.51
Hydrogen bond acceptor18
Hydrogen bond donor13
XlogP-0.8
Synonyms(MePhe7)neurokinin B
(5S,8S,14S,17S,20S,23S,26S,29S,32S)-26-((1H-imidazol-5-yl)methyl)-32-amino-14,17,20-tribenzyl-5-carbamoyl-23-(carboxymethyl)-8-isobutyl-15-methyl-29-(2-(methylthio)ethyl)-7,10,13,16,19,22,25,28,31-nonaoxo-2-thia-6,9,12,15,18,21,24,27,30-nonaazatetratriaco
BDBM50299467
Inchi KeyFWEMQPXASKKIMV-UILVTTEASA-N
Inchi IDInChI=1S/C60H81N13O14S2/c1-35(2)25-43(55(82)67-41(52(62)79)21-23-88-4)66-49(74)33-64-59(86)48(28-38-19-13-8-14-20-38)73(3)60(87)47(27-37-17-11-7-12-18-37)72-56(83)44(26-36-15-9-6-10-16-36)69-58(85)46(31-51(77)78)71-57(84)45(29-39-32-63-34-65-39)70-54(81)42(22-24-89-5)68-53(80)40(61)30-50(75)76/h6-20,32,34-35,40-48H,21-31,33,61H2,1-5H3,(H2,62,79)(H,63,65)(H,64,86)(H,66,74)(H,67,82)(H,68,80)(H,69,85)(H,70,81)(H,71,84)(H,72,83)(H,75,76)(H,77,78)/t40-,41-,42-,43-,44-,45-,46-,47-,48-/m0/s1
PubChem CID10102903
ChEMBLCHEMBL583102
IUPHARN/A
BindingDB50299467
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: 4
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
88824Neuromedin-K receptorP29371TACR3Homo sapiens (Human)465
88826Neuromedin-K receptorP30098TACR3Cavia porcellus (Guinea pig)440
88825Substance-K receptorP21452TACR2Homo sapiens (Human)398
88827Substance-P receptorP25103TACR1Homo sapiens (Human)407

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