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Ligand

NameCHEMBL407854
Molecular formulaC56H80N12O16
IUPAC name(4S)-4-[[(2S)-1-[2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-5-[[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
Molecular weight1177.32
Hydrogen bond acceptor17
Hydrogen bond donor13
XlogP-2.9
SynonymsBDBM50062208
FVPTNVGPEAF
Inchi KeyAVBFNLYOPJPZEI-WZZBYECKSA-N
Inchi IDInChI=1S/C56H80N12O16/c1-29(2)44(53(80)59-28-42(71)67-23-13-19-39(67)51(78)61-36(21-22-43(72)73)49(76)60-31(5)47(74)63-38(56(83)84)26-34-17-11-8-12-18-34)64-50(77)37(27-41(58)70)62-54(81)46(32(6)69)66-52(79)40-20-14-24-68(40)55(82)45(30(3)4)65-48(75)35(57)25-33-15-9-7-10-16-33/h7-12,15-18,29-32,35-40,44-46,69H,13-14,19-28,57H2,1-6H3,(H2,58,70)(H,59,80)(H,60,76)(H,61,78)(H,62,81)(H,63,74)(H,64,77)(H,65,75)(H,66,79)(H,72,73)(H,83,84)/t31-,32+,35-,36-,37-,38-,39-,40-,44-,45-,46-/m0/s1
PubChem CID44273979
ChEMBLCHEMBL407854
IUPHARN/A
BindingDB50062208
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
15152Calcitonin gene-related peptide type 1 receptorQ16602CALCRLHomo sapiens (Human)461

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