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Ligand

NameCHEMBL405100
Molecular formulaC51H65N7O10S
IUPAC name(3S)-3-[[(2S)-2-[[(2R)-2-acetamido-2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)acetyl]amino]-4-methylpentanoyl]amino]-4-[[(2S)-1-[[(2S,3S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
Molecular weight968.18
Hydrogen bond acceptor11
Hydrogen bond donor9
XlogP5.7
SynonymsBDBM50285139
2-{1-[1-(2-carboxy-1-{1-[10,11-dihydro-5H-dibenzo[a,d]cyclohepten-5-yl(methylcarboxamido)methylcarboxamido]-3-methylbutylcarboxamido}ethylcarboxamido)-3-methylsulfanylpropylcarboxamido]-2-methylbutylcarboxamido}-3-(1H-3-indolyl)propanoic acid
Inchi KeyFIDVETRVQXMHEP-HFOBHTDUSA-N
Inchi IDInChI=1S/C51H65N7O10S/c1-7-29(4)44(49(65)57-41(51(67)68)25-33-27-52-37-19-13-12-16-34(33)37)58-46(62)38(22-23-69-6)54-48(64)40(26-42(60)61)55-47(63)39(24-28(2)3)56-50(66)45(53-30(5)59)43-35-17-10-8-14-31(35)20-21-32-15-9-11-18-36(32)43/h8-19,27-29,38-41,43-45,52H,7,20-26H2,1-6H3,(H,53,59)(H,54,64)(H,55,63)(H,56,66)(H,57,65)(H,58,62)(H,60,61)(H,67,68)/t29-,38-,39-,40-,41-,44-,45+/m0/s1
PubChem CID44305134
ChEMBLCHEMBL405100
IUPHARN/A
BindingDB50285139
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.
This ligand has a partition coefficient log P greater than 5.

Known GPCRs

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Total entries: 1
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
78945Endothelin-1 receptorQ29010EDNRASus scrofa (Pig)427

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