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Ligand

NameBDBM50289109
Molecular formulaC92H105N21O22
IUPAC name(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)propanoic acid
Molecular weight1856.98
Hydrogen bond acceptor23
Hydrogen bond donor23
XlogP0.6
SynonymsN/A
Inchi KeyLFDWZOFAVRHAEH-DISHECDCSA-N
Inchi IDInChI=1S/C92H105N21O22/c1-48-91(133)113-31-13-22-73(113)89(131)110-71(41-76(119)98-45-77(120)102-69(39-74(93)117)86(128)106-67(37-55-43-97-62-21-12-10-19-60(55)62)85(127)108-68(38-56-44-95-47-100-56)80(122)99-46-78(121)112-79(49(2)114)90(132)101-48)88(130)107-66(36-54-42-96-61-20-11-9-18-59(54)61)84(126)104-63(32-50-14-5-3-6-15-50)81(123)103-64(33-51-16-7-4-8-17-51)82(124)109-70(40-75(94)118)87(129)105-65(34-52-23-27-57(115)28-24-52)83(125)111-72(92(134)135)35-53-25-29-58(116)30-26-53/h3-12,14-21,23-30,42-44,47-49,63-73,79,96-97,114-116H,13,22,31-41,45-46H2,1-2H3,(H2,93,117)(H2,94,118)(H,95,100)(H,98,119)(H,99,122)(H,101,132)(H,102,120)(H,103,123)(H,104,126)(H,105,129)(H,106,128)(H,107,130)(H,108,127)(H,109,124)(H,110,131)(H,111,125)(H,112,121)(H,134,135)/t48-,49+,63-,64-,65-,66-,67-,68+,69+,70-,71+,72-,73+,79+/m0/s1
PubChem CID77282221
ChEMBLCHEMBL409339
IUPHARN/A
BindingDB50289109
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
185904Endothelin receptor type BP28088EDNRBBos taurus (Bovine)441

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