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Ligand

NameCHEMBL134481
Molecular formulaC44H66N10O11S
IUPAC name(3S)-4-[[(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]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 weight943.131
Hydrogen bond acceptor14
Hydrogen bond donor12
XlogP-2.8
SynonymsBDBM50001597
N-(1-{1-[1-({[1-(1-Carbamoyl-3-methylsulfanyl-propylcarbamoyl)-3-methyl-butylcarbamoyl]-methyl}-carbamoyl)-2-phenyl-ethylcarbamoyl]-2-phenyl-ethylcarbamoyl}-2-hydroxy-ethyl)-3-(2,6-diamino-hexanoylamino)-succinamic acid
Inchi KeyNQIPNEISCKYLGD-POFDKVPJSA-N
Inchi IDInChI=1S/C44H66N10O11S/c1-26(2)20-31(41(62)50-30(38(47)59)17-19-66-3)49-36(56)24-48-40(61)32(21-27-12-6-4-7-13-27)52-42(63)33(22-28-14-8-5-9-15-28)53-44(65)35(25-55)54-43(64)34(23-37(57)58)51-39(60)29(46)16-10-11-18-45/h4-9,12-15,26,29-35,55H,10-11,16-25,45-46H2,1-3H3,(H2,47,59)(H,48,61)(H,49,56)(H,50,62)(H,51,60)(H,52,63)(H,53,65)(H,54,64)(H,57,58)/t29-,30-,31-,32-,33-,34-,35-/m0/s1
PubChem CID10102362
ChEMBLCHEMBL134481
IUPHARN/A
BindingDB50001597
DrugBankN/A

Structure

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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
229547Neuromedin-K receptorP16177Tacr3Rattus norvegicus (Rat)452
229549Substance-K receptorP16610Tacr2Rattus norvegicus (Rat)390
229548Substance-P receptorP30547TACR1Cavia porcellus (Guinea pig)407

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