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Ligand

NameSMR000077435
Molecular formulaC22H29N5O3S
IUPAC name2-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-N-(3-methoxyphenyl)acetamide
Molecular weight443.566
Hydrogen bond acceptor6
Hydrogen bond donor2
XlogP2.9
SynonymsHMS1596G03
SR-01000280385-1
2-[5-{[2-(cyclohexylamino)-2-oxoethyl]sulfanyl}-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl]-N-(3-methoxyphenyl)acetamide
MLS000050261
2-(4-allyl-5-{[2-(cyclohexylamino)-2-oxoethyl]thio}-4H-1,2,4-triazol-3-yl)-N-(3-methoxyphenyl)acetamide
[ Show all ]
Inchi KeyAEOYDZOBAHWZDT-UHFFFAOYSA-N
Inchi IDInChI=1S/C22H29N5O3S/c1-3-12-27-19(14-20(28)24-17-10-7-11-18(13-17)30-2)25-26-22(27)31-15-21(29)23-16-8-5-4-6-9-16/h3,7,10-11,13,16H,1,4-6,8-9,12,14-15H2,2H3,(H,23,29)(H,24,28)
PubChem CID2959029
ChEMBLCHEMBL1466031
IUPHARN/A
BindingDBN/A
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand satisfies Lipinski's rule of five.

Known GPCRs

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Total entries: 1
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
3696Thyrotropin receptorP16473TSHRHomo sapiens (Human)764

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