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Ligand

NameCHEMBL176093
Molecular formulaC29H39N5O5
IUPAC name2-[2-[(1R)-1-[[(2S)-2-(azepane-1-carbonylamino)-4-methylpentanoyl]amino]-2-(1H-indol-3-yl)ethyl]-5-methyl-1,3-oxazol-4-yl]acetic acid
Molecular weight537.661
Hydrogen bond acceptor6
Hydrogen bond donor4
XlogP3.8
SynonymsBDBM50050050
SCHEMBL9112539
2-[(R)-1-[[N-[[(Hexahydro-1H-azepin)-1-yl]carbonyl]-L-leucyl]amino]-2-(1H-indol-3-yl)ethyl]-5-methyloxazole-4-acetic acid
{2-[(R)-1-{(S)-2-[(Azepane-1-carbonyl)-amino]-4-methyl-pentanoylamino}-2-(1H-indol-3-yl)-ethyl]-5-methyl-oxazol-4-yl}-acetic acid
Inchi KeyASULUOCEEQRDPS-LOSJGSFVSA-N
Inchi IDInChI=1S/C29H39N5O5/c1-18(2)14-24(33-29(38)34-12-8-4-5-9-13-34)27(37)31-25(28-32-23(16-26(35)36)19(3)39-28)15-20-17-30-22-11-7-6-10-21(20)22/h6-7,10-11,17-18,24-25,30H,4-5,8-9,12-16H2,1-3H3,(H,31,37)(H,33,38)(H,35,36)/t24-,25+/m0/s1
PubChem CID44386421
ChEMBLCHEMBL176093
IUPHARN/A
BindingDB50050050
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand is heavier than 500 daltons.

Known GPCRs

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Total entries: 2
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
13535Endothelin receptor type BP35463EDNRBSus scrofa (Pig)443
13534Endothelin-1 receptorP26684EdnraRattus norvegicus (Rat)426

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