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Ligand

NameCHEMBL71411
Molecular formulaC39H41Cl2F2N7O3S
IUPAC name(2S)-N-[(2S)-1-(2-aminoethylamino)-1-oxo-3-thiophen-2-ylpropan-2-yl]-2-[[1-[(2,6-dichlorophenyl)methyl]-3-(pyrrolidin-1-ylmethyl)indol-6-yl]carbamoylamino]-3-(3,4-difluorophenyl)propanamide
Molecular weight796.76
Hydrogen bond acceptor8
Hydrogen bond donor5
XlogP5.8
SynonymsBDBM50129486
(S)-N-[1-((S)-2-Amino-ethylcarbamoyl)-2-thiophen-2-yl-ethyl]-2-{3-[1-(2,6-dichloro-benzyl)-3-pyrrolidin-1-ylmethyl-1H-indol-6-yl]-ureido}-3-(3,4-difluoro-phenyl)-propionamide
Inchi KeyAQHSZSZOLJQLMA-PXLJZGITSA-N
Inchi IDInChI=1S/C39H41Cl2F2N7O3S/c40-30-6-3-7-31(41)29(30)23-50-22-25(21-49-14-1-2-15-49)28-10-9-26(19-36(28)50)46-39(53)48-34(18-24-8-11-32(42)33(43)17-24)38(52)47-35(37(51)45-13-12-44)20-27-5-4-16-54-27/h3-11,16-17,19,22,34-35H,1-2,12-15,18,20-21,23,44H2,(H,45,51)(H,47,52)(H2,46,48,53)/t34-,35-/m0/s1
PubChem CID44309958
ChEMBLCHEMBL71411
IUPHARN/A
BindingDB50129486
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis 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: 1
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
11760Proteinase-activated receptor 1P25116F2RHomo sapiens (Human)425

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