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Ligand

NameCHEMBL376040
Molecular formulaC58H78N12O18
IUPAC name(4S)-4-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]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 weight1231.33
Hydrogen bond acceptor19
Hydrogen bond donor16
XlogP-4.0
SynonymsYFPTNVGSEAF
BDBM50062198
Inchi KeyAELFDJJEWJFRCY-TWXQROBUSA-N
Inchi IDInChI=1S/C58H78N12O18/c1-30(2)47(55(84)61-28-45(75)63-42(29-71)53(82)64-38(21-22-46(76)77)51(80)62-31(3)49(78)67-41(58(87)88)26-34-14-9-6-10-15-34)68-52(81)39(27-44(60)74)65-56(85)48(32(4)72)69-54(83)43-16-11-23-70(43)57(86)40(25-33-12-7-5-8-13-33)66-50(79)37(59)24-35-17-19-36(73)20-18-35/h5-10,12-15,17-20,30-32,37-43,47-48,71-73H,11,16,21-29,59H2,1-4H3,(H2,60,74)(H,61,84)(H,62,80)(H,63,75)(H,64,82)(H,65,85)(H,66,79)(H,67,78)(H,68,81)(H,69,83)(H,76,77)(H,87,88)/t31-,32+,37-,38-,39-,40-,41-,42-,43-,47-,48-/m0/s1
PubChem CID44274037
ChEMBLCHEMBL376040
IUPHARN/A
BindingDB50062198
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
3604Calcitonin gene-related peptide type 1 receptorQ16602CALCRLHomo sapiens (Human)461

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