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Ligand

NameCHEMBL147510
Molecular formulaC43H60N8O11
IUPAC name(3S)-3-[[(2S)-2-[[(2R)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-5-aminopentanoyl]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 weight864.998
Hydrogen bond acceptor12
Hydrogen bond donor11
XlogP-0.7
SynonymsBDBM50281577
(S)-3-{(S)-2-[(R)-2-Acetylamino-3-(4-hydroxy-phenyl)-propionylamino]-5-amino-pentanoylamino}-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 KeyHDCVHSOSPSFMCT-RNPQISIMSA-N
Inchi IDInChI=1S/C43H60N8O11/c1-6-23(3)36(41(59)49-34(43(61)62)20-27-22-45-30-12-9-8-11-29(27)30)51-42(60)37(24(4)7-2)50-40(58)33(21-35(54)55)48-38(56)31(13-10-18-44)47-39(57)32(46-25(5)52)19-26-14-16-28(53)17-15-26/h8-9,11-12,14-17,22-24,31-34,36-37,45,53H,6-7,10,13,18-21,44H2,1-5H3,(H,46,52)(H,47,57)(H,48,56)(H,49,59)(H,50,58)(H,51,60)(H,54,55)(H,61,62)/t23-,24-,31+,32-,33+,34+,36+,37+/m1/s1
PubChem CID44366059
ChEMBLCHEMBL147510
IUPHARN/A
BindingDB50281577
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
111863Endothelin-1 receptorP25101EDNRAHomo sapiens (Human)427
111864Endothelin-1 receptorQ61614EdnraMus musculus (Mouse)427

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