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Ligand

NameCHEMBL131872
Molecular formulaC42H68N10O11S
IUPAC name(3S)-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[1-[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-oxopyrrolidin-3-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-[[(2S)-2,6-diaminohexanoyl]amino]-4-oxobutanoic acid
Molecular weight921.125
Hydrogen bond acceptor14
Hydrogen bond donor11
XlogP-3.1
SynonymsGR 64349
GR64349
137593-52-3
AC1NSK2B
BDBM50001593
[ Show all ]
Inchi KeyHVUNRXRFMQDMBO-BPZYSUIOSA-N
Inchi IDInChI=1S/C42H68N10O11S/c1-23(2)19-32(40(61)46-27(35(45)56)15-18-64-5)52-17-14-28(42(52)63)47-41(62)34(24(3)4)51-38(59)29(20-25-11-7-6-8-12-25)49-39(60)31(22-53)50-37(58)30(21-33(54)55)48-36(57)26(44)13-9-10-16-43/h6-8,11-12,23-24,26-32,34,53H,9-10,13-22,43-44H2,1-5H3,(H2,45,56)(H,46,61)(H,47,62)(H,48,57)(H,49,60)(H,50,58)(H,51,59)(H,54,55)/t26-,27-,28?,29-,30-,31-,32-,34-/m0/s1
PubChem CID5311135
ChEMBLCHEMBL131872
IUPHARN/A
BindingDB50001593
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
125283Neuromedin-K receptorP16177Tacr3Rattus norvegicus (Rat)452
125282Substance-K receptorP16610Tacr2Rattus norvegicus (Rat)390
125284Substance-P receptorP30547TACR1Cavia porcellus (Guinea pig)407

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