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Ligand

NameCHEMBL149091
Molecular formulaC41H55N7O10
IUPAC name(3S)-3-[[(2S)-2-[[(2R)-2-acetamido-3-phenylpropanoyl]amino]propanoyl]amino]-4-[[(2S,3R)-1-[[(2S,3R)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
Molecular weight805.93
Hydrogen bond acceptor10
Hydrogen bond donor9
XlogP2.6
Synonyms(S)-3-[(S)-2-((R)-2-Acetylamino-3-phenyl-propionylamino)-propionylamino]-N-((1S,2R)-1-{(1S,2R)-1-[(S)-1-carboxy-2-(1H-indol-3-yl)-ethylcarbamoyl]-2-methyl-butylcarbamoyl}-2-methyl-butyl)-succinamic acid
BDBM50281580
Inchi KeyIWSSIMWXLDYURU-VMJJDUALSA-N
Inchi IDInChI=1S/C41H55N7O10/c1-7-22(3)34(39(55)46-32(41(57)58)19-27-21-42-29-17-13-12-16-28(27)29)48-40(56)35(23(4)8-2)47-38(54)31(20-33(50)51)45-36(52)24(5)43-37(53)30(44-25(6)49)18-26-14-10-9-11-15-26/h9-17,21-24,30-32,34-35,42H,7-8,18-20H2,1-6H3,(H,43,53)(H,44,49)(H,45,52)(H,46,55)(H,47,54)(H,48,56)(H,50,51)(H,57,58)/t22-,23-,24+,30-,31+,32+,34+,35+/m1/s1
PubChem CID44365813
ChEMBLCHEMBL149091
IUPHARN/A
BindingDB50281580
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand has more than 5 hydrogen bond donor.
This ligand is heavier than 500 daltons.

Known GPCRs

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Total entries: 1
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
143624Endothelin-1 receptorQ61614EdnraMus musculus (Mouse)427

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