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Ligand

NameCHEMBL2181032
Molecular formulaC64H99N17O14S
IUPAC name(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-hydroxypropanoyl]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 weight1362.66
Hydrogen bond acceptor17
Hydrogen bond donor15
XlogP-0.9
SynonymsN/A
Inchi KeyCTIGMIZTWNQBAM-SCZMFDBASA-N
Inchi IDInChI=1S/C64H99N17O14S/c1-35(2)29-44(57(89)73-42(21-14-25-70-64(68)69)55(87)74-43(52(67)84)31-39-17-10-8-11-18-39)77-61(93)50-23-16-27-81(50)63(95)47(30-36(3)4)78-58(90)46(33-51(66)83)75-53(85)37(5)71-56(88)45(32-40-19-12-9-13-20-40)76-59(91)48(34-82)79-54(86)38(6)72-60(92)49-22-15-26-80(49)62(94)41(65)24-28-96-7/h8-13,17-20,35-38,41-50,82H,14-16,21-34,65H2,1-7H3,(H2,66,83)(H2,67,84)(H,71,88)(H,72,92)(H,73,89)(H,74,87)(H,75,85)(H,76,91)(H,77,93)(H,78,90)(H,79,86)(H4,68,69,70)/t37-,38-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-/m0/s1
PubChem CID71452062
ChEMBLCHEMBL2181032
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
50125Neuropeptide FF receptor 2Q9EQD2Npffr2Rattus norvegicus (Rat)417

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