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Ligand

NameCHEMBL269428
Molecular formulaC54H67N7O9
IUPAC name(3S)-3-[[(2S)-2-[[(2S)-2-amino-3,3,3-triphenylpropanoyl]amino]-4-methylpentanoyl]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 weight958.17
Hydrogen bond acceptor10
Hydrogen bond donor9
XlogP3.9
SynonymsBDBM50032206
(S)-3-[(S)-2-((S)-2-Amino-3,3,3-triphenyl-propionylamino)-4-methyl-pentanoylamino]-N-((1S,2S)-1-{(1S,2S)-1-[(S)-1-carboxy-2-(1H-indol-3-yl)-ethylcarbamoyl]-2-methyl-butylcarbamoyl}-2-methyl-butyl)-succinamic acid
Inchi KeyDQBRWELOCHMKTC-MHYLPQDBSA-N
Inchi IDInChI=1S/C54H67N7O9/c1-7-33(5)45(50(66)59-43(53(69)70)29-35-31-56-40-27-19-18-26-39(35)40)61-51(67)46(34(6)8-2)60-49(65)42(30-44(62)63)57-48(64)41(28-32(3)4)58-52(68)47(55)54(36-20-12-9-13-21-36,37-22-14-10-15-23-37)38-24-16-11-17-25-38/h9-27,31-34,41-43,45-47,56H,7-8,28-30,55H2,1-6H3,(H,57,64)(H,58,68)(H,59,66)(H,60,65)(H,61,67)(H,62,63)(H,69,70)/t33-,34-,41-,42-,43-,45-,46-,47+/m0/s1
PubChem CID44327867
ChEMBLCHEMBL269428
IUPHARN/A
BindingDB50032206
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.

Known GPCRs

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Total entries: 2
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
66136Endothelin receptor type BP21451EdnrbRattus norvegicus (Rat)442
66135Endothelin-1 receptorP25101EDNRAHomo sapiens (Human)427

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