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Ligand

NameCID 44314819
Molecular formulaC73H97N15O21
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-[[2-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-4-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 weight1520.66
Hydrogen bond acceptor22
Hydrogen bond donor19
XlogP2.3
SynonymsN/A
Inchi KeyBNVRRSHZQVWOLK-XUDDDVGMSA-N
Inchi IDInChI=1S/C73H97N15O21/c1-9-39(6)62(71(106)76-35-57(91)81-55(73(108)109)30-44-33-75-48-18-14-13-17-47(44)48)88-70(105)54(32-60(96)97)85-67(102)50(27-37(2)3)83-69(104)53(31-45-34-74-36-77-45)82-63(98)40(7)79-66(101)51(28-42-15-11-10-12-16-42)84-68(103)52(29-43-19-21-46(89)22-20-43)86-72(107)61(38(4)5)87-64(99)41(8)78-65(100)49(23-25-58(92)93)80-56(90)24-26-59(94)95/h10-22,33-34,36-41,49-55,61-62,75,89H,9,23-32,35H2,1-8H3,(H,74,77)(H,76,106)(H,78,100)(H,79,101)(H,80,90)(H,81,91)(H,82,98)(H,83,104)(H,84,103)(H,85,102)(H,86,107)(H,87,99)(H,88,105)(H,92,93)(H,94,95)(H,96,97)(H,108,109)/t39-,40-,41-,49-,50-,51-,52-,53-,54-,55-,61-,62-/m0/s1
PubChem CID44314819
ChEMBLCHEMBL405753
IUPHARN/A
BindingDB50287879
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
28477Endothelin receptor type BP35463EDNRBSus scrofa (Pig)443
28478Endothelin-1 receptorQ29010EDNRASus scrofa (Pig)427

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