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PubMed code 16936720

Compile data set for download or QSAR
Found 11 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kJ/mole		IC50
nM		Kd
nM		EC50/IC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
Caspase-3


(Homo sapiens (Human))		BDBM36366
PNG
((4-Methylpiperazin-1-yl)-acetic acid (2-hydroxy-be...)
Show SMILES CN1CCN(CC(=O)N\N=C\c2ccccc2O)CC1
Show InChI InChI=1S/C14H20N4O2/c1-17-6-8-18(9-7-17)11-14(20)16-15-10-12-4-2-3-5-13(12)19/h2-5,10,19H,6-9,11H2,1H3,(H,16,20)/b15-10+
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PubMed
n/an/an/an/a>5.00E+4n/an/a7.437



University of Illinois



Assay Description
Procaspase-3 activation assay; activation of procaspase-3 to caspase-3.

Nat Chem Biol 2: 543-50 (2006)


Article DOI: 10.1038/nchembio814
BindingDB Entry DOI: 10.7270/Q25M6426
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))		BDBM36369
PNG
((4-Benzylpiperazin-1-yl)-acetic acid ethyl ester, ...)
Show SMILES CCOC(=O)CN1CCN(Cc2ccccc2)CC1
Show InChI InChI=1S/C15H22N2O2/c1-2-19-15(18)13-17-10-8-16(9-11-17)12-14-6-4-3-5-7-14/h3-7H,2,8-13H2,1H3
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PubMed
n/an/an/an/a>5.00E+4n/an/a7.437



University of Illinois



Assay Description
Procaspase-3 activation assay; activation of procaspase-3 to caspase-3.

Nat Chem Biol 2: 543-50 (2006)


Article DOI: 10.1038/nchembio814
BindingDB Entry DOI: 10.7270/Q25M6426
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))		BDBM36370
PNG
(CID207112 | Piperazin-1-yl-acetic acid ethyl ester...)
Show SMILES CCOC(=O)CN1CCNCC1
Show InChI InChI=1S/C8H16N2O2/c1-2-12-8(11)7-10-5-3-9-4-6-10/h9H,2-7H2,1H3
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PubMed
n/an/an/an/a>5.00E+4n/an/a7.437



University of Illinois



Assay Description
Procaspase-3 activation assay; activation of procaspase-3 to caspase-3.

Nat Chem Biol 2: 543-50 (2006)


Article DOI: 10.1038/nchembio814
BindingDB Entry DOI: 10.7270/Q25M6426
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))		BDBM50125096
PNG
(1,4-Dibenzyl-piperazine | 1,4-Dibenzyl-piperazine,...)
Show SMILES C(N1CCN(Cc2ccccc2)CC1)c1ccccc1
Show InChI InChI=1S/C18H22N2/c1-3-7-17(8-4-1)15-19-11-13-20(14-12-19)16-18-9-5-2-6-10-18/h1-10H,11-16H2
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PubMed
n/an/an/an/a>5.00E+4n/an/a7.437



University of Illinois



Assay Description
Procaspase-3 activation assay; activation of procaspase-3 to caspase-3.

Nat Chem Biol 2: 543-50 (2006)


Article DOI: 10.1038/nchembio814
BindingDB Entry DOI: 10.7270/Q25M6426
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))		BDBM36363
PNG
(CID6851947 | PAC-1 | US10166229, Example PAC-1)
Show SMILES Oc1c(CC=C)cccc1\C=N\NC(=O)CN1CCN(Cc2ccccc2)CC1
Show InChI InChI=1S/C23H28N4O2/c1-2-7-20-10-6-11-21(23(20)29)16-24-25-22(28)18-27-14-12-26(13-15-27)17-19-8-4-3-5-9-19/h2-6,8-11,16,29H,1,7,12-15,17-18H2,(H,25,28)/b24-16+
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PubMed
n/an/an/an/a 220n/an/a7.437



University of Illinois



Assay Description
Procaspase-3 activation assay; activation of procaspase-3 to caspase-3.

Nat Chem Biol 2: 543-50 (2006)


Article DOI: 10.1038/nchembio814
BindingDB Entry DOI: 10.7270/Q25M6426
More data for this
Ligand-Target Pair
Caspase-7


(Homo sapiens (Human))		BDBM36363
PNG
(CID6851947 | PAC-1 | US10166229, Example PAC-1)
Show SMILES Oc1c(CC=C)cccc1\C=N\NC(=O)CN1CCN(Cc2ccccc2)CC1
Show InChI InChI=1S/C23H28N4O2/c1-2-7-20-10-6-11-21(23(20)29)16-24-25-22(28)18-27-14-12-26(13-15-27)17-19-8-4-3-5-9-19/h2-6,8-11,16,29H,1,7,12-15,17-18H2,(H,25,28)/b24-16+
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PubMed
n/an/an/an/a 4.50E+3n/an/a7.437



University of Illinois



Assay Description
Procaspase-7 activation assay; activation of procaspase-7 to caspase-7.

Nat Chem Biol 2: 543-50 (2006)


Article DOI: 10.1038/nchembio814
BindingDB Entry DOI: 10.7270/Q25M6426
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))		BDBM36367
PNG
((4-Benzylpiperazin-1-yl)-acetic acid ethylidene-hy...)
Show SMILES CC=NNC(=O)CN1CCN(Cc2ccccc2)CC1 |w:1.0|
Show InChI InChI=1S/C15H22N4O/c1-2-16-17-15(20)13-19-10-8-18(9-11-19)12-14-6-4-3-5-7-14/h2-7H,8-13H2,1H3,(H,17,20)
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PubMed
n/an/an/an/a>5.00E+4n/an/a7.437



University of Illinois



Assay Description
Procaspase-3 activation assay; activation of procaspase-3 to caspase-3.

Nat Chem Biol 2: 543-50 (2006)


Article DOI: 10.1038/nchembio814
BindingDB Entry DOI: 10.7270/Q25M6426
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))		BDBM50004308
PNG
(1-Benzoylpiperazine | 1-Benzyl-piperazine | 1-Benz...)
Show SMILES C(N1CCNCC1)c1ccccc1
Show InChI InChI=1S/C11H16N2/c1-2-4-11(5-3-1)10-13-8-6-12-7-9-13/h1-5,12H,6-10H2
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PubMed
n/an/an/an/a>5.00E+4n/an/a7.437



University of Illinois



Assay Description
Procaspase-3 activation assay; activation of procaspase-3 to caspase-3.

Nat Chem Biol 2: 543-50 (2006)


Article DOI: 10.1038/nchembio814
BindingDB Entry DOI: 10.7270/Q25M6426
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))		BDBM36364
PNG
(CID9543559 | De-ally PAC-1 | US10166229, Example d...)
Show SMILES Oc1ccccc1\C=N\NC(=O)CN1CCN(Cc2ccccc2)CC1
Show InChI InChI=1S/C20H24N4O2/c25-19-9-5-4-8-18(19)14-21-22-20(26)16-24-12-10-23(11-13-24)15-17-6-2-1-3-7-17/h1-9,14,25H,10-13,15-16H2,(H,22,26)/b21-14+
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PubMed
n/an/an/an/a 430n/an/a7.437



University of Illinois



Assay Description
Procaspase-3 activation assay; activation of procaspase-3 to caspase-3.

Nat Chem Biol 2: 543-50 (2006)


Article DOI: 10.1038/nchembio814
BindingDB Entry DOI: 10.7270/Q25M6426
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))		BDBM36368
PNG
((4-Benzylpiperazin-1-yl)-acetic acid hydrazide, 6 ...)
Show SMILES NNC(=O)CN1CCN(Cc2ccccc2)CC1
Show InChI InChI=1S/C13H20N4O/c14-15-13(18)11-17-8-6-16(7-9-17)10-12-4-2-1-3-5-12/h1-5H,6-11,14H2,(H,15,18)
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PubMed
n/an/an/an/a>5.00E+4n/an/a7.437



University of Illinois



Assay Description
Procaspase-3 activation assay; activation of procaspase-3 to caspase-3.

Nat Chem Biol 2: 543-50 (2006)


Article DOI: 10.1038/nchembio814
BindingDB Entry DOI: 10.7270/Q25M6426
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))		BDBM36365
PNG
((4-Benzylpiperazin-1-yl)-acetic acid benzylidene-h...)
Show SMILES O=C(CN1CCN(Cc2ccccc2)CC1)N\N=C\c1ccccc1
Show InChI InChI=1S/C20H24N4O/c25-20(22-21-15-18-7-3-1-4-8-18)17-24-13-11-23(12-14-24)16-19-9-5-2-6-10-19/h1-10,15H,11-14,16-17H2,(H,22,25)/b21-15+
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PubMed
n/an/an/an/a>5.00E+4n/an/a7.437



University of Illinois



Assay Description
Procaspase-3 activation assay; activation of procaspase-3 to caspase-3.

Nat Chem Biol 2: 543-50 (2006)


Article DOI: 10.1038/nchembio814
BindingDB Entry DOI: 10.7270/Q25M6426
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%