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Ligand

NameCHEMBL414082
Molecular formulaC55H73N7O10
IUPAC name(3S)-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]-3-[[(2S)-2-[[(2S)-2-(cyclohexanecarbonylamino)-3,3-diphenylpropanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid
Molecular weight992.228
Hydrogen bond acceptor10
Hydrogen bond donor9
XlogP8.2
SynonymsBDBM50032185
(S)-N-((1S,2S)-1-{(1S,2S)-1-[(S)-1-Carboxy-2-(1H-indol-3-yl)-ethylcarbamoyl]-2-methyl-butylcarbamoyl}-2-methyl-butyl)-3-{(S)-2-[(S)-2-(cyclohexanecarbonyl-amino)-3,3-diphenyl-propionylamino]-4-methyl-pentanoylamino}-succinamic acid
Inchi KeyAOHDSQGONFMAPD-AXCZMTTCSA-N
Inchi IDInChI=1S/C55H73N7O10/c1-7-33(5)46(52(68)59-43(55(71)72)29-38-31-56-40-27-19-18-26-39(38)40)61-53(69)47(34(6)8-2)60-51(67)42(30-44(63)64)57-50(66)41(28-32(3)4)58-54(70)48(62-49(65)37-24-16-11-17-25-37)45(35-20-12-9-13-21-35)36-22-14-10-15-23-36/h9-10,12-15,18-23,26-27,31-34,37,41-43,45-48,56H,7-8,11,16-17,24-25,28-30H2,1-6H3,(H,57,66)(H,58,70)(H,59,68)(H,60,67)(H,61,69)(H,62,65)(H,63,64)(H,71,72)/t33-,34-,41-,42-,43-,46-,47-,48-/m0/s1
PubChem CID44327585
ChEMBLCHEMBL414082
IUPHARN/A
BindingDB50032185
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand has more than 5 hydrogen bond donor.
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: 2
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
10237Endothelin receptor type BP21451EdnrbRattus norvegicus (Rat)442
10238Endothelin-1 receptorP25101EDNRAHomo sapiens (Human)427

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