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Ligand

NameCHEMBL216772
Molecular formulaC68H98N14O21
IUPAC name(4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-3-carboxy-1-[[(2S,3S)-1-[[(2S,3R)-1-(carboxymethylamino)-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-(3-carboxypropanoylamino)-5-oxopentanoic acid
Molecular weight1447.61
Hydrogen bond acceptor22
Hydrogen bond donor18
XlogP1.9
SynonymsBDBM50287881
Suc-Glu-Ala-Val-Tyr-Phe-Ala-His-Leu-Asp-lle-lle-Gly-COOH
Inchi KeyHOFHLVNYTOGMEY-BCELNCAISA-N
Inchi IDInChI=1S/C68H98N14O21/c1-11-36(7)56(66(101)70-32-54(91)92)82-68(103)57(37(8)12-2)81-65(100)49(30-53(89)90)78-62(97)45(26-34(3)4)76-64(99)48(29-42-31-69-33-71-42)75-58(93)38(9)73-61(96)46(27-40-16-14-13-15-17-40)77-63(98)47(28-41-18-20-43(83)21-19-41)79-67(102)55(35(5)6)80-59(94)39(10)72-60(95)44(22-24-51(85)86)74-50(84)23-25-52(87)88/h13-21,31,33-39,44-49,55-57,83H,11-12,22-30,32H2,1-10H3,(H,69,71)(H,70,101)(H,72,95)(H,73,96)(H,74,84)(H,75,93)(H,76,99)(H,77,98)(H,78,97)(H,79,102)(H,80,94)(H,81,100)(H,82,103)(H,85,86)(H,87,88)(H,89,90)(H,91,92)/t36-,37+,38+,39+,44+,45+,46+,47+,48+,49+,55+,56+,57+/m1/s1
PubChem CID44314784
ChEMBLCHEMBL216772
IUPHARN/A
BindingDB50287881
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: 2
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
119921Endothelin receptor type BP35463EDNRBSus scrofa (Pig)443
119920Endothelin-1 receptorQ29010EDNRASus scrofa (Pig)427

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