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Ligand

NameCHEMBL262157
Molecular formulaC50H77N15O11S2
IUPAC name(2R)-N-[(2S)-4-amino-1-[[(2R)-1-[(2R)-2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]-2-[[(2S,3S)-2-[[(2R)-3-(1H-indol-3-yl)-2-[[2-(1-sulfanylcyclohexyl)acetyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]pentanediamide
Molecular weight1128.38
Hydrogen bond acceptor14
Hydrogen bond donor15
XlogP-2.1
SynonymsBDBM50407430
Inchi KeyDHSXVBHTRHDVQR-FPIKYVQKSA-N
Inchi IDInChI=1S/C50H77N15O11S2/c1-3-27(2)41(64-45(73)33(21-28-24-57-30-12-6-5-11-29(28)30)59-40(69)23-50(78)17-7-4-8-18-50)47(75)61-32(15-16-37(51)66)43(71)62-34(22-38(52)67)44(72)63-35(26-77)48(76)65-20-10-14-36(65)46(74)60-31(13-9-19-56-49(54)55)42(70)58-25-39(53)68/h5-6,11-12,24,27,31-36,41,57,77-78H,3-4,7-10,13-23,25-26H2,1-2H3,(H2,51,66)(H2,52,67)(H2,53,68)(H,58,70)(H,59,69)(H,60,74)(H,61,75)(H,62,71)(H,63,72)(H,64,73)(H4,54,55,56)/t27-,31-,32+,33+,34-,35-,36+,41-/m0/s1
PubChem CID44324577
ChEMBLCHEMBL262157
IUPHARN/A
BindingDB50407430
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
60339Oxytocin receptorP70536OxtrRattus norvegicus (Rat)388

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