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Ligand

NameBDBM86498
Molecular formulaC63H79ClN14O11
IUPAC name(2S)-2-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1R)-3-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-(3-chlorophenyl)-3-oxopropyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pentanediamide
Molecular weight1243.86
Hydrogen bond acceptor13
Hydrogen bond donor14
XlogP3.8
Synonyms[D-Tyr6,(S)-Apa11-3Cl,Phe13,Nle14]Bn(6-14)
Inchi KeyFEDDFRRPRHWJRD-SGMVTXKHSA-N
Inchi IDInChI=1S/C63H79ClN14O11/c1-5-6-18-47(56(67)82)73-61(87)50(27-37-13-8-7-9-14-37)76-62(88)52(30-42-33-68-34-70-42)72-54(81)31-49(39-15-12-16-41(64)28-39)75-63(89)55(35(2)3)78-57(83)36(4)71-60(86)51(29-40-32-69-46-19-11-10-17-44(40)46)77-59(85)48(24-25-53(66)80)74-58(84)45(65)26-38-20-22-43(79)23-21-38/h7-17,19-23,28,32-36,45,47-52,55,69,79H,5-6,18,24-27,29-31,65H2,1-4H3,(H2,66,80)(H2,67,82)(H,68,70)(H,71,86)(H,72,81)(H,73,87)(H,74,84)(H,75,89)(H,76,88)(H,77,85)(H,78,83)/t36-,45+,47-,48-,49+,50-,51-,52-,55-/m0/s1
PubChem CID57340618
ChEMBLN/A
IUPHARN/A
BindingDB86498
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: 2
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
76130Bombesin receptor subtype-3P32247BRS3Homo sapiens (Human)399
459917Neuromedin-B receptorP28336NMBRHomo sapiens (Human)390

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