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Ligand

NameCHEMBL410694
Molecular formulaC50H62N8O11
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-amino-4-oxobutanoyl]amino]-4-[[(2S,3S)-1-[[(2S,3S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
Molecular weight951.091
Hydrogen bond acceptor11
Hydrogen bond donor10
XlogP3.6
SynonymsBDBM50285149
2-{1-[1-(1-{2-carbamoyl-1-[10,11-dihydro-5H-dibenzo[a,d]cyclohepten-5-yl(methylcarboxamido)methylcarboxamido]ethylcarboxamido}-2-carboxyethylcarboxamido)-2-methylbutylcarboxamido]-2-methylbutylcarboxamido}-3-(1H-3-indolyl)propanoic acid
Inchi KeyFXHVCSNPUNIJQK-KTUHFWJKSA-N
Inchi IDInChI=1S/C50H62N8O11/c1-6-26(3)42(47(65)56-38(50(68)69)22-31-25-52-35-19-13-12-16-32(31)35)58-48(66)43(27(4)7-2)57-46(64)37(24-40(61)62)54-45(63)36(23-39(51)60)55-49(67)44(53-28(5)59)41-33-17-10-8-14-29(33)20-21-30-15-9-11-18-34(30)41/h8-19,25-27,36-38,41-44,52H,6-7,20-24H2,1-5H3,(H2,51,60)(H,53,59)(H,54,63)(H,55,67)(H,56,65)(H,57,64)(H,58,66)(H,61,62)(H,68,69)/t26-,27-,36-,37-,38-,42-,43-,44+/m0/s1
PubChem CID44304734
ChEMBLCHEMBL410694
IUPHARN/A
BindingDB50285149
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
89626Endothelin-1 receptorQ29010EDNRASus scrofa (Pig)427

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