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BDBM50177312 2-[4-(2-methyl-quinolin-4-ylmethoxy)-benzyl]-1,1-dioxo-isothiazolidine-3-carboxylic acid hydroxyamide::CHEMBL204495

SMILES: Cc1cc(COc2ccc(CN3C(CCS3(=O)=O)C(=O)NO)cc2)c2ccccc2n1

InChI Key: InChIKey=JHHLVVDASBMHIL-UHFFFAOYSA-N

Data: 4 KI  1 IC50

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 5 hits for monomerid = 50177312   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
ADAM17


(Homo sapiens (Human))
BDBM50177312
PNG
(2-[4-(2-methyl-quinolin-4-ylmethoxy)-benzyl]-1,1-d...)
Show SMILES Cc1cc(COc2ccc(CN3C(CCS3(=O)=O)C(=O)NO)cc2)c2ccccc2n1
Show InChI InChI=1S/C22H23N3O5S/c1-15-12-17(19-4-2-3-5-20(19)23-15)14-30-18-8-6-16(7-9-18)13-25-21(22(26)24-27)10-11-31(25,28)29/h2-9,12,21,27H,10-11,13-14H2,1H3,(H,24,26)
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PubMed
n/an/a 900n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibitory activity against TACE


Bioorg Med Chem Lett 16: 1028-31 (2006)


Article DOI: 10.1016/j.bmcl.2005.10.078
BindingDB Entry DOI: 10.7270/Q26Q1WTM
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (human))
BDBM50177312
PNG
(2-[4-(2-methyl-quinolin-4-ylmethoxy)-benzyl]-1,1-d...)
Show SMILES Cc1cc(COc2ccc(CN3C(CCS3(=O)=O)C(=O)NO)cc2)c2ccccc2n1
Show InChI InChI=1S/C22H23N3O5S/c1-15-12-17(19-4-2-3-5-20(19)23-15)14-30-18-8-6-16(7-9-18)13-25-21(22(26)24-27)10-11-31(25,28)29/h2-9,12,21,27H,10-11,13-14H2,1H3,(H,24,26)
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PubMed
>5.03E+3n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity to MMP13


Bioorg Med Chem Lett 16: 1028-31 (2006)


Article DOI: 10.1016/j.bmcl.2005.10.078
BindingDB Entry DOI: 10.7270/Q26Q1WTM
More data for this
Ligand-Target Pair
Collagenase


(homo sapiens (human))
BDBM50177312
PNG
(2-[4-(2-methyl-quinolin-4-ylmethoxy)-benzyl]-1,1-d...)
Show SMILES Cc1cc(COc2ccc(CN3C(CCS3(=O)=O)C(=O)NO)cc2)c2ccccc2n1
Show InChI InChI=1S/C22H23N3O5S/c1-15-12-17(19-4-2-3-5-20(19)23-15)14-30-18-8-6-16(7-9-18)13-25-21(22(26)24-27)10-11-31(25,28)29/h2-9,12,21,27H,10-11,13-14H2,1H3,(H,24,26)
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>3.33E+3n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity to MMP2


Bioorg Med Chem Lett 16: 1028-31 (2006)


Article DOI: 10.1016/j.bmcl.2005.10.078
BindingDB Entry DOI: 10.7270/Q26Q1WTM
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50177312
PNG
(2-[4-(2-methyl-quinolin-4-ylmethoxy)-benzyl]-1,1-d...)
Show SMILES Cc1cc(COc2ccc(CN3C(CCS3(=O)=O)C(=O)NO)cc2)c2ccccc2n1
Show InChI InChI=1S/C22H23N3O5S/c1-15-12-17(19-4-2-3-5-20(19)23-15)14-30-18-8-6-16(7-9-18)13-25-21(22(26)24-27)10-11-31(25,28)29/h2-9,12,21,27H,10-11,13-14H2,1H3,(H,24,26)
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>2.13E+3n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity to MMP9


Bioorg Med Chem Lett 16: 1028-31 (2006)


Article DOI: 10.1016/j.bmcl.2005.10.078
BindingDB Entry DOI: 10.7270/Q26Q1WTM
More data for this
Ligand-Target Pair
Matrix metalloproteinase-1 (MMP1)


(homo sapiens (human))
BDBM50177312
PNG
(2-[4-(2-methyl-quinolin-4-ylmethoxy)-benzyl]-1,1-d...)
Show SMILES Cc1cc(COc2ccc(CN3C(CCS3(=O)=O)C(=O)NO)cc2)c2ccccc2n1
Show InChI InChI=1S/C22H23N3O5S/c1-15-12-17(19-4-2-3-5-20(19)23-15)14-30-18-8-6-16(7-9-18)13-25-21(22(26)24-27)10-11-31(25,28)29/h2-9,12,21,27H,10-11,13-14H2,1H3,(H,24,26)
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Article
PubMed
>4.95E+3n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity to MMP1


Bioorg Med Chem Lett 16: 1028-31 (2006)


Article DOI: 10.1016/j.bmcl.2005.10.078
BindingDB Entry DOI: 10.7270/Q26Q1WTM
More data for this
Ligand-Target Pair