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Ligand

NameCHEMBL265906
Molecular formulaC60H81N11O16
IUPAC name(3S)-3-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-4-[[(2S)-1-[[2-[(2S,4R)-2-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
Molecular weight1212.37
Hydrogen bond acceptor17
Hydrogen bond donor13
XlogP-1.1
SynonymsBDBM50062166
FVPTDVG-Hyp-FAF
Inchi KeyADMAZQATDKMRSV-UVHAUATQSA-N
Inchi IDInChI=1S/C60H81N11O16/c1-32(2)48(67-54(80)42(29-47(75)76)65-58(84)50(35(6)72)69-55(81)44-23-16-24-70(44)59(85)49(33(3)4)68-52(78)40(61)25-36-17-10-7-11-18-36)57(83)62-30-46(74)71-31-39(73)28-45(71)56(82)64-41(26-37-19-12-8-13-20-37)53(79)63-34(5)51(77)66-43(60(86)87)27-38-21-14-9-15-22-38/h7-15,17-22,32-35,39-45,48-50,72-73H,16,23-31,61H2,1-6H3,(H,62,83)(H,63,79)(H,64,82)(H,65,84)(H,66,77)(H,67,80)(H,68,78)(H,69,81)(H,75,76)(H,86,87)/t34-,35+,39+,40-,41-,42-,43-,44-,45-,48-,49-,50-/m0/s1
PubChem CID44274025
ChEMBLCHEMBL265906
IUPHARN/A
BindingDB50062166
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
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GLASS IDNameUniProtGeneSpeciesLength
2410Calcitonin gene-related peptide type 1 receptorQ16602CALCRLHomo sapiens (Human)461

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