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Ligand

NameCHEMBL435149
Molecular formulaC59H81N13O14
IUPAC name(3S)-4-[[(2S)-1-[[2-[(2S)-2-[[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl-benzylamino]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoic acid
Molecular weight1196.37
Hydrogen bond acceptor15
Hydrogen bond donor12
XlogP-1.1
SynonymsBDBM50422947
Inchi KeyBCAMEEMAKCVCER-SCVVAMOKSA-N
Inchi IDInChI=1S/C59H81N13O14/c1-33(2)47(66-53(80)42(30-46(75)76)65-57(84)49(36(6)73)68-54(81)43-24-17-27-71(43)58(85)48(34(3)4)67-52(79)40(60)28-37-18-10-7-11-19-37)56(83)62-31-45(74)70-26-16-25-44(70)55(82)69-72(32-39-22-14-9-15-23-39)59(86)63-35(5)51(78)64-41(50(61)77)29-38-20-12-8-13-21-38/h7-15,18-23,33-36,40-44,47-49,73H,16-17,24-32,60H2,1-6H3,(H2,61,77)(H,62,83)(H,63,86)(H,64,78)(H,65,84)(H,66,80)(H,67,79)(H,68,81)(H,69,82)(H,75,76)/t35-,36+,40+,41-,42-,43-,44-,47-,48-,49-/m0/s1
PubChem CID44420693
ChEMBLCHEMBL435149
IUPHARN/A
BindingDB50422947
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
20004Calcitonin gene-related peptide type 1 receptorQ16602CALCRLHomo sapiens (Human)461

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