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Ligand

NameBDBM50289107
Molecular formulaC101H114N22O23
IUPAC name(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(3S,6R,12R,15S,18R,25R,28R)-18-(2-amino-2-oxoethyl)-6-[(1R)-1-hydroxyethyl]-12-(1H-imidazol-5-ylmethyl)-15-(1H-indol-3-ylmethyl)-3-methyl-2,5,8,11,14,17,20,23,27-nonaoxo-1,4,7,10,13,16,19,22,26-nonazabicyclo[26.3.0]hentriacontane-25-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoic acid
Molecular weight2004.15
Hydrogen bond acceptor24
Hydrogen bond donor24
XlogP1.9
SynonymsN/A
Inchi KeyDQGIAGMDBFNOJS-XRNGKLPGSA-N
Inchi IDInChI=1S/C101H114N22O23/c1-54-100(144)123-36-16-27-81(123)98(142)120-79(47-84(129)107-51-85(130)111-77(45-82(102)127)95(139)116-75(43-62-49-106-69-26-15-13-24-67(62)69)94(138)118-76(44-63-50-104-53-109-63)88(132)108-52-86(131)122-87(55(2)124)99(143)110-54)97(141)117-74(42-61-48-105-68-25-14-12-23-66(61)68)93(137)114-70(37-56-17-6-3-7-18-56)89(133)112-71(38-57-19-8-4-9-20-57)91(135)119-78(46-83(103)128)96(140)115-72(39-59-28-32-64(125)33-29-59)90(134)113-73(40-60-30-34-65(126)35-31-60)92(136)121-80(101(145)146)41-58-21-10-5-11-22-58/h3-15,17-26,28-35,48-50,53-55,70-81,87,105-106,124-126H,16,27,36-47,51-52H2,1-2H3,(H2,102,127)(H2,103,128)(H,104,109)(H,107,129)(H,108,132)(H,110,143)(H,111,130)(H,112,133)(H,113,134)(H,114,137)(H,115,140)(H,116,139)(H,117,141)(H,118,138)(H,119,135)(H,120,142)(H,121,136)(H,122,131)(H,145,146)/t54-,55+,70-,71-,72-,73-,74-,75-,76+,77+,78-,79+,80+,81+,87+/m0/s1
PubChem CID77282219
ChEMBLCHEMBL263294
IUPHARN/A
BindingDB50289107
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
66286Endothelin receptor type BP28088EDNRBBos taurus (Bovine)441

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