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Ligand

NameCHEMBL94525
Molecular formulaC50H66N8O10
IUPAC name(3S)-3-[[(2S)-2-[[(2S)-2-acetamido-3,3-diphenylpropanoyl]amino]-4-methylpentanoyl]amino]-4-[[(2S)-6-amino-1-[[(2S,3S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-oxobutanoic acid
Molecular weight939.124
Hydrogen bond acceptor11
Hydrogen bond donor10
XlogP2.3
SynonymsBDBM50032199
(S)-3-[(S)-2-((S)-2-Acetylamino-3,3-diphenyl-propionylamino)-4-methyl-pentanoylamino]-N-((S)-5-amino-1-{(1S,2S)-1-[(S)-1-carboxy-2-(1H-indol-3-yl)-ethylcarbamoyl]-2-methyl-butylcarbamoyl}-pentyl)-succinamic acid
Inchi KeyALWPEEGNMHILML-VVKSDJSFSA-N
Inchi IDInChI=1S/C50H66N8O10/c1-6-30(4)43(48(65)57-40(50(67)68)26-34-28-52-36-22-14-13-21-35(34)36)58-45(62)37(23-15-16-24-51)54-47(64)39(27-41(60)61)55-46(63)38(25-29(2)3)56-49(66)44(53-31(5)59)42(32-17-9-7-10-18-32)33-19-11-8-12-20-33/h7-14,17-22,28-30,37-40,42-44,52H,6,15-16,23-27,51H2,1-5H3,(H,53,59)(H,54,64)(H,55,63)(H,56,66)(H,57,65)(H,58,62)(H,60,61)(H,67,68)/t30-,37-,38-,39-,40-,43-,44-/m0/s1
PubChem CID44328090
ChEMBLCHEMBL94525
IUPHARN/A
BindingDB50032199
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: 2
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
8625Endothelin receptor type BP21451EdnrbRattus norvegicus (Rat)442
8624Endothelin-1 receptorP25101EDNRAHomo sapiens (Human)427

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