BDBM113946 MLS003107585::N-[(3,4-dimethoxyphenyl)methyl]carbamic acid [(5R,6R,7S)-6-[[(3,4-dimethoxyphenyl)methylamino]-oxomethoxy]-2-hexyl-5-[[(4-methylphenyl)sulfonyl-prop-2-ynylamino]methyl]-1,3-dioxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,2-a]pyridazin-7-yl] ester::N-veratrylcarbamic acid [(5R,6R,7S)-2-hexyl-1,3-diketo-5-[[propargyl(tosyl)amino]methyl]-6-(veratrylcarbamoyloxy)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,2-a]pyridazin-7-yl] ester::SMR001822580::[(5R,6R,7S)-6-[(3,4-dimethoxyphenyl)methylcarbamoyloxy]-2-hexyl-5-[[(4-methylphenyl)sulfonyl-prop-2-ynyl-amino]methyl]-1,3-bis(oxidanylidene)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,2-a]pyridazin-7-yl] N-[(3,4-dimethoxyphenyl)methyl]carbamate::[(5R,6R,7S)-6-[(3,4-dimethoxyphenyl)methylcarbamoyloxy]-2-hexyl-5-[[(4-methylphenyl)sulfonyl-prop-2-ynylamino]methyl]-1,3-dioxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,2-a]pyridazin-7-yl] N-[(3,4-dimethoxyphenyl)methyl]carbamate::cid_46904297

SMILES CCCCCCn1c(=O)n2C[C@H](OC(=O)NCc3ccc(OC)c(OC)c3)[C@H](OC(=O)NCc3ccc(OC)c(OC)c3)[C@@H](CN(CC#C)S(=O)(=O)c3ccc(C)cc3)n2c1=O

InChI Key InChIKey=CXBODGODPIMIMV-UHFFFAOYSA-N

Data  2 IC50

  Tab Delimited (TSV)   2D SDfile   Computed 3D by Vconf -m prep SDfile
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Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 113946   

TargetDisintegrin and metalloproteinase domain-containing protein 10(Human)
The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay
LigandPNGBDBM113946(SMR001822580 | MLS003107585 | [(5R,6R,7S)-6-[(3,4-...)
Affinity DataIC50: 6.95E+4nMAssay Description:Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: Torrey Pines Institute for Molecul...More data for this Ligand-Target Pair
In Depth
Date in BDB:
8/8/2014
Entry Details
PCBioAssay
TargetDisintegrin and metalloproteinase domain-containing protein 17(Human)
The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay
LigandPNGBDBM113946(SMR001822580 | MLS003107585 | [(5R,6R,7S)-6-[(3,4-...)
Affinity DataIC50: 6.95E+4nMAssay Description:Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: Torrey Pines Institute for Molecul...More data for this Ligand-Target Pair
In Depth
Date in BDB:
8/8/2014
Entry Details
PCBioAssay