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Ligand

NameCID 44293040
Molecular formulaC103H115N23O23
IUPAC name2-[(3S,6R,12R,15S,18R,24R,27S,30R,33S,36R,39S,42R,45S,48R)-18,33-bis(2-amino-2-oxoethyl)-36,39-dibenzyl-6-[(1R)-1-hydroxyethyl]-27,30-bis[(4-hydroxyphenyl)methyl]-12-(1H-imidazol-4-ylmethyl)-15,24,42-tris(1H-indol-3-ylmethyl)-3-methyl-2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47-hexadecaoxo-1,4,7,10,13,16,19,22,25,28,31,34,37,40,43,46-hexadecazabicyclo[46.3.0]henpentacontan-45-yl]acetic acid
Molecular weight2043.19
Hydrogen bond acceptor24
Hydrogen bond donor25
XlogP2.0
SynonymsN/A
Inchi KeyVAJAVNYJWPZPSH-DSSBVUSJSA-N
Inchi IDInChI=1S/C103H115N23O23/c1-54-103(149)126-35-15-26-83(126)101(147)124-82(46-88(134)135)100(146)121-77(41-61-48-108-70-24-13-10-21-67(61)70)96(142)117-72(36-56-16-5-3-6-17-56)92(138)115-73(37-57-18-7-4-8-19-57)95(141)123-81(45-85(105)131)99(145)118-74(38-58-27-31-64(128)32-28-58)93(139)116-75(39-59-29-33-65(129)34-30-59)94(140)119-76(40-60-47-107-69-23-12-9-20-66(60)69)90(136)110-51-86(132)114-80(44-84(104)130)98(144)120-78(42-62-49-109-71-25-14-11-22-68(62)71)97(143)122-79(43-63-50-106-53-112-63)91(137)111-52-87(133)125-89(55(2)127)102(148)113-54/h3-14,16-25,27-34,47-50,53-55,72-83,89,107-109,127-129H,15,26,35-46,51-52H2,1-2H3,(H2,104,130)(H2,105,131)(H,106,112)(H,110,136)(H,111,137)(H,113,148)(H,114,132)(H,115,138)(H,116,139)(H,117,142)(H,118,145)(H,119,140)(H,120,144)(H,121,146)(H,122,143)(H,123,141)(H,124,147)(H,125,133)(H,134,135)/t54-,55+,72-,73+,74+,75-,76+,77+,78-,79+,80+,81-,82-,83+,89+/m0/s1
PubChem CID44293040
ChEMBLCHEMBL414740
IUPHARN/A
BindingDB50289655
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
350120Endothelin receptor type BP28088EDNRBBos taurus (Bovine)441

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