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Ligand

NameCHEMBL148751
Molecular formulaC47H59N7O10
IUPAC name(3S)-3-[[2-[[(2R)-2-acetamido-3-phenylpropanoyl]-benzylamino]acetyl]amino]-4-[[(2S,3R)-1-[[(2S,3R)-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 weight882.028
Hydrogen bond acceptor10
Hydrogen bond donor8
XlogP4.6
SynonymsBDBM50281579
(S)-3-{2-[((R)-2-Acetylamino-3-phenyl-propionyl)-benzyl-amino]-acetylamino}-N-((1S,2R)-1-{(1S,2R)-1-[(S)-1-carboxy-2-(1H-indol-3-yl)-ethylcarbamoyl]-2-methyl-butylcarbamoyl}-2-methyl-butyl)-succinamic acid
Inchi KeyKHLJXSVWOGJLNX-PLWYTWDASA-N
Inchi IDInChI=1S/C47H59N7O10/c1-6-28(3)41(44(60)51-38(47(63)64)23-33-25-48-35-21-15-14-20-34(33)35)53-45(61)42(29(4)7-2)52-43(59)36(24-40(57)58)50-39(56)27-54(26-32-18-12-9-13-19-32)46(62)37(49-30(5)55)22-31-16-10-8-11-17-31/h8-21,25,28-29,36-38,41-42,48H,6-7,22-24,26-27H2,1-5H3,(H,49,55)(H,50,56)(H,51,60)(H,52,59)(H,53,61)(H,57,58)(H,63,64)/t28-,29-,36+,37-,38+,41+,42+/m1/s1
PubChem CID44365954
ChEMBLCHEMBL148751
IUPHARN/A
BindingDB50281579
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
169217Endothelin-1 receptorP25101EDNRAHomo sapiens (Human)427
169218Endothelin-1 receptorQ61614EdnraMus musculus (Mouse)427

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