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BDBM10351 1-(4-Methoxybenzyl)-5-(2-(pyridin-3-yl-oxymethyl)-pyrolidine-1-sulfonyl)-1H-indole-2,3-dione::1-[(4-methoxyphenyl)methyl]-5-{[(2S)-2-[(pyridin-3-yloxy)methyl]pyrrolidine-1-]sulfonyl}-2,3-dihydro-1H-indole-2,3-dione::Pyridine Analogue 21c

SMILES: COc1ccc(CN2C(=O)C(=O)c3cc(ccc23)S(=O)(=O)N2CCC[C@H]2COc2cccnc2)cc1

InChI Key: InChIKey=XDHJBIYJRNFDKS-IBGZPJMESA-N

Data: 1 KI  6 IC50  1 EC50

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 7 hits for monomerid = 10351   
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
Caspase-3


(Homo sapiens (Human))
BDBM10351
PNG
(1-(4-Methoxybenzyl)-5-(2-(pyridin-3-yl-oxymethyl)-...)
Show SMILES COc1ccc(CN2C(=O)C(=O)c3cc(ccc23)S(=O)(=O)N2CCC[C@H]2COc2cccnc2)cc1 |r|
Show InChI InChI=1S/C26H25N3O6S/c1-34-20-8-6-18(7-9-20)16-28-24-11-10-22(14-23(24)25(30)26(28)31)36(32,33)29-13-3-4-19(29)17-35-21-5-2-12-27-15-21/h2,5-12,14-15,19H,3-4,13,16-17H2,1H3/t19-/m0/s1
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4.40n/a 3.90n/an/an/an/an/an/a



Washington University School of Medicine



Assay Description
The substrate peptides terminating in AMC are processed by caspases with or without inhibitors. The amount of AMC released was determined by using a ...


J Med Chem 48: 7637-47 (2005)


Article DOI: 10.1021/jm0506625
BindingDB Entry DOI: 10.7270/Q2V40SDN
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM10351
PNG
(1-(4-Methoxybenzyl)-5-(2-(pyridin-3-yl-oxymethyl)-...)
Show SMILES COc1ccc(CN2C(=O)C(=O)c3cc(ccc23)S(=O)(=O)N2CCC[C@H]2COc2cccnc2)cc1 |r|
Show InChI InChI=1S/C26H25N3O6S/c1-34-20-8-6-18(7-9-20)16-28-24-11-10-22(14-23(24)25(30)26(28)31)36(32,33)29-13-3-4-19(29)17-35-21-5-2-12-27-15-21/h2,5-12,14-15,19H,3-4,13,16-17H2,1H3/t19-/m0/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Washington University School of Medicine



Assay Description
The substrate peptides terminating in AMC are processed by caspases with or without inhibitors. The amount of AMC released was determined by using a ...


J Med Chem 48: 7637-47 (2005)


Article DOI: 10.1021/jm0506625
BindingDB Entry DOI: 10.7270/Q2V40SDN
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))
BDBM10351
PNG
(1-(4-Methoxybenzyl)-5-(2-(pyridin-3-yl-oxymethyl)-...)
Show SMILES COc1ccc(CN2C(=O)C(=O)c3cc(ccc23)S(=O)(=O)N2CCC[C@H]2COc2cccnc2)cc1 |r|
Show InChI InChI=1S/C26H25N3O6S/c1-34-20-8-6-18(7-9-20)16-28-24-11-10-22(14-23(24)25(30)26(28)31)36(32,33)29-13-3-4-19(29)17-35-21-5-2-12-27-15-21/h2,5-12,14-15,19H,3-4,13,16-17H2,1H3/t19-/m0/s1
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n/an/a 3.89n/an/an/an/an/an/a



Chugai Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibition of caspase3


Bioorg Med Chem 20: 5410-5 (2012)


Article DOI: 10.1016/j.bmc.2012.03.041
BindingDB Entry DOI: 10.7270/Q2GF0VTJ
More data for this
Ligand-Target Pair
Caspase-8


(Homo sapiens (Human))
BDBM10351
PNG
(1-(4-Methoxybenzyl)-5-(2-(pyridin-3-yl-oxymethyl)-...)
Show SMILES COc1ccc(CN2C(=O)C(=O)c3cc(ccc23)S(=O)(=O)N2CCC[C@H]2COc2cccnc2)cc1 |r|
Show InChI InChI=1S/C26H25N3O6S/c1-34-20-8-6-18(7-9-20)16-28-24-11-10-22(14-23(24)25(30)26(28)31)36(32,33)29-13-3-4-19(29)17-35-21-5-2-12-27-15-21/h2,5-12,14-15,19H,3-4,13,16-17H2,1H3/t19-/m0/s1
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n/an/a>5.00E+4n/an/an/an/an/an/a



Washington University School of Medicine



Assay Description
The substrate peptides terminating in AMC are processed by caspases with or without inhibitors. The amount of AMC released was determined by using a ...


J Med Chem 48: 7637-47 (2005)


Article DOI: 10.1021/jm0506625
BindingDB Entry DOI: 10.7270/Q2V40SDN
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))
BDBM10351
PNG
(1-(4-Methoxybenzyl)-5-(2-(pyridin-3-yl-oxymethyl)-...)
Show SMILES COc1ccc(CN2C(=O)C(=O)c3cc(ccc23)S(=O)(=O)N2CCC[C@H]2COc2cccnc2)cc1 |r|
Show InChI InChI=1S/C26H25N3O6S/c1-34-20-8-6-18(7-9-20)16-28-24-11-10-22(14-23(24)25(30)26(28)31)36(32,33)29-13-3-4-19(29)17-35-21-5-2-12-27-15-21/h2,5-12,14-15,19H,3-4,13,16-17H2,1H3/t19-/m0/s1
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n/an/an/an/a 450n/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of staurosporine induced activation of caspase 3 activation in human Hela cells assessed as hydrolysis of Z-DEVD-R110 substrate by micropl...


Bioorg Med Chem Lett 21: 2192-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.015
BindingDB Entry DOI: 10.7270/Q2TB176G
More data for this
Ligand-Target Pair
Caspase-7


(Homo sapiens (Human))
BDBM10351
PNG
(1-(4-Methoxybenzyl)-5-(2-(pyridin-3-yl-oxymethyl)-...)
Show SMILES COc1ccc(CN2C(=O)C(=O)c3cc(ccc23)S(=O)(=O)N2CCC[C@H]2COc2cccnc2)cc1 |r|
Show InChI InChI=1S/C26H25N3O6S/c1-34-20-8-6-18(7-9-20)16-28-24-11-10-22(14-23(24)25(30)26(28)31)36(32,33)29-13-3-4-19(29)17-35-21-5-2-12-27-15-21/h2,5-12,14-15,19H,3-4,13,16-17H2,1H3/t19-/m0/s1
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n/an/a 15.1n/an/an/an/an/an/a



Washington University School of Medicine



Assay Description
The substrate peptides terminating in AMC are processed by caspases with or without inhibitors. The amount of AMC released was determined by using a ...


J Med Chem 48: 7637-47 (2005)


Article DOI: 10.1021/jm0506625
BindingDB Entry DOI: 10.7270/Q2V40SDN
More data for this
Ligand-Target Pair
Caspase-6


(Homo sapiens (Human))
BDBM10351
PNG
(1-(4-Methoxybenzyl)-5-(2-(pyridin-3-yl-oxymethyl)-...)
Show SMILES COc1ccc(CN2C(=O)C(=O)c3cc(ccc23)S(=O)(=O)N2CCC[C@H]2COc2cccnc2)cc1 |r|
Show InChI InChI=1S/C26H25N3O6S/c1-34-20-8-6-18(7-9-20)16-28-24-11-10-22(14-23(24)25(30)26(28)31)36(32,33)29-13-3-4-19(29)17-35-21-5-2-12-27-15-21/h2,5-12,14-15,19H,3-4,13,16-17H2,1H3/t19-/m0/s1
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n/an/a>5.00E+3n/an/an/an/an/an/a



Washington University School of Medicine



Assay Description
The substrate peptides terminating in AMC are processed by caspases with or without inhibitors. The amount of AMC released was determined by using a ...


J Med Chem 48: 7637-47 (2005)


Article DOI: 10.1021/jm0506625
BindingDB Entry DOI: 10.7270/Q2V40SDN
More data for this
Ligand-Target Pair