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Ligand

NameCHEMBL262961
Molecular formulaC58H80N12O18
IUPAC name(4S)-4-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-5-[[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
Molecular weight1233.34
Hydrogen bond acceptor19
Hydrogen bond donor17
XlogP-3.3
SynonymsBDBM50062203
YVFTNVGSEAF
Inchi KeyACVHWIAXUHRQNU-QFQBIIJLSA-N
Inchi IDInChI=1S/C58H80N12O18/c1-29(2)46(55(84)61-27-44(75)63-42(28-71)54(83)64-38(21-22-45(76)77)51(80)62-31(5)49(78)67-41(58(87)88)25-34-15-11-8-12-16-34)69-53(82)40(26-43(60)74)66-57(86)48(32(6)72)70-52(81)39(24-33-13-9-7-10-14-33)65-56(85)47(30(3)4)68-50(79)37(59)23-35-17-19-36(73)20-18-35/h7-20,29-32,37-42,46-48,71-73H,21-28,59H2,1-6H3,(H2,60,74)(H,61,84)(H,62,80)(H,63,75)(H,64,83)(H,65,85)(H,66,86)(H,67,78)(H,68,79)(H,69,82)(H,70,81)(H,76,77)(H,87,88)/t31-,32+,37-,38-,39-,40-,41-,42-,46-,47-,48-/m0/s1
PubChem CID44273842
ChEMBLCHEMBL262961
IUPHARN/A
BindingDB50062203
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
1973Calcitonin gene-related peptide type 1 receptorQ16602CALCRLHomo sapiens (Human)461

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