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Ligand

NameCHEMBL2181033
Molecular formulaC67H101N19O13S
IUPAC name(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-N-[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]butanediamide
Molecular weight1412.72
Hydrogen bond acceptor17
Hydrogen bond donor15
XlogP0.0
SynonymsN/A
Inchi KeyIJWZLHINLYGIMA-JGOUKWIESA-N
Inchi IDInChI=1S/C67H101N19O13S/c1-37(2)29-47(61(94)78-45(21-14-25-74-67(71)72)58(91)79-46(55(70)88)31-41-17-10-8-11-18-41)82-64(97)53-23-16-27-86(53)66(99)51(30-38(3)4)84-62(95)50(34-54(69)87)81-57(90)40(6)76-59(92)48(32-42-19-12-9-13-20-42)80-56(89)39(5)77-60(93)49(33-43-35-73-36-75-43)83-63(96)52-22-15-26-85(52)65(98)44(68)24-28-100-7/h8-13,17-20,35-40,44-53H,14-16,21-34,68H2,1-7H3,(H2,69,87)(H2,70,88)(H,73,75)(H,76,92)(H,77,93)(H,78,94)(H,79,91)(H,80,89)(H,81,90)(H,82,97)(H,83,96)(H,84,95)(H4,71,72,74)/t39-,40-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-/m0/s1
PubChem CID71459254
ChEMBLCHEMBL2181033
IUPHARN/A
BindingDBN/A
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: 1
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
135058Neuropeptide FF receptor 2Q9EQD2Npffr2Rattus norvegicus (Rat)417

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