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Ligand

NameCompound ET-3
Molecular formulaC65H89N13O15S
IUPAC name(3S)-3-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-[[(2S,3S)-1-[[(2S,3S)-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 weight1324.56
Hydrogen bond acceptor18
Hydrogen bond donor17
XlogP2.7
SynonymsCHEMBL437610
D05HKF
BDBM50289652
Inchi KeyAFBZMKWCZFFWIC-HVEFNXCZSA-N
Inchi IDInChI=1S/C65H89N13O15S/c1-9-35(7)54(63(90)75-50(65(92)93)26-39-29-68-44-14-12-11-13-43(39)44)78-64(91)55(36(8)10-2)77-60(87)49(28-52(81)82)73-56(83)45(23-33(3)4)70-59(86)48(27-40-30-67-32-69-40)72-61(88)51(31-94)76-58(85)46(24-37-15-19-41(79)20-16-37)71-57(84)47(74-62(89)53(66)34(5)6)25-38-17-21-42(80)22-18-38/h11-22,29-30,32-36,45-51,53-55,68,79-80,94H,9-10,23-28,31,66H2,1-8H3,(H,67,69)(H,70,86)(H,71,84)(H,72,88)(H,73,83)(H,74,89)(H,75,90)(H,76,85)(H,77,87)(H,78,91)(H,81,82)(H,92,93)/t35-,36-,45-,46-,47-,48-,49-,50-,51-,53-,54-,55-/m0/s1
PubChem CID44293191
ChEMBLCHEMBL437610
IUPHARN/A
BindingDB50289652
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
4023Endothelin receptor type BP28088EDNRBBos taurus (Bovine)441

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