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Ligand

NameCHEMBL308584
Molecular formulaC31H47N5O5S
IUPAC name2-[[(2R)-2-[[2-[[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]amino]-4-methylpentanoyl]amino]-3-(2-methyl-1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoic acid
Molecular weight601.807
Hydrogen bond acceptor6
Hydrogen bond donor5
XlogP4.8
SynonymsBDBM50051432
2-[(R)-2-{2-[((2S,6R)-2,6-Dimethyl-piperidine-1-carbonyl)-amino]-4-methyl-pentanoylamino}-3-(2-methyl-1H-indol-3-yl)-propionylamino]-4-methylsulfanyl-butyric acid
Inchi KeyGRBBTKDQISANRY-PTXMJFOZSA-N
Inchi IDInChI=1S/C31H47N5O5S/c1-18(2)16-26(35-31(41)36-19(3)10-9-11-20(36)4)28(37)34-27(29(38)33-25(30(39)40)14-15-42-6)17-23-21(5)32-24-13-8-7-12-22(23)24/h7-8,12-13,18-20,25-27,32H,9-11,14-17H2,1-6H3,(H,33,38)(H,34,37)(H,35,41)(H,39,40)/t19-,20+,25?,26?,27-/m1/s1
PubChem CID44314575
ChEMBLCHEMBL308584
IUPHARN/A
BindingDB50051432
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand is heavier than 500 daltons.

Known GPCRs

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Total entries: 2
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
103208Endothelin receptor type BP35463EDNRBSus scrofa (Pig)443
103209Endothelin-1 receptorQ29010EDNRASus scrofa (Pig)427

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