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Ligand

NameCHEMBL406442
Molecular formulaC69H102N18O13S
IUPAC name(2S)-2-[[(2R)-1-[(2S)-6-amino-2-[[(2S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-N-[(2S)-5-amino-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-3,3-diphenylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]pentanediamide
Molecular weight1423.75
Hydrogen bond acceptor17
Hydrogen bond donor15
XlogP-0.9
SynonymsBDBM50030156
Arg-Pro-Lys-Pro-Gln-Gln-Dip-Phe-Gly-Leu-Met
Inchi KeyMMLQIMNWUNFRQK-QUFQHBKWSA-N
Inchi IDInChI=1S/C69H102N18O13S/c1-41(2)38-50(63(95)80-46(59(74)91)32-37-101-3)79-56(90)40-78-60(92)51(39-42-18-7-4-8-19-42)84-66(98)58(57(43-20-9-5-10-21-43)44-22-11-6-12-23-44)85-62(94)48(29-31-55(73)89)81-61(93)47(28-30-54(72)88)82-64(96)53-27-17-36-87(53)68(100)49(25-13-14-33-70)83-65(97)52-26-16-35-86(52)67(99)45(71)24-15-34-77-69(75)76/h4-12,18-23,41,45-53,57-58H,13-17,24-40,70-71H2,1-3H3,(H2,72,88)(H2,73,89)(H2,74,91)(H,78,92)(H,79,90)(H,80,95)(H,81,93)(H,82,96)(H,83,97)(H,84,98)(H,85,94)(H4,75,76,77)/t45-,46-,47-,48-,49-,50-,51-,52-,53+,58-/m0/s1
PubChem CID44287984
ChEMBLCHEMBL406442
IUPHARN/A
BindingDB50030156
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
209096Neuromedin-K receptorP16177Tacr3Rattus norvegicus (Rat)452
209097Substance-K receptorP16610Tacr2Rattus norvegicus (Rat)390
209095Substance-P receptorP14600Tacr1Rattus norvegicus (Rat)407

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