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PubMed code 25171780

Compile data set for download or QSAR
Found 7 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))		BDBM50102102
PNG
(CHEMBL3357971)
Show SMILES CC(C)(C)c1ccc(COc2ccc(\C=N\NC(=O)Nc3nc4ccc(cc4s3)N3CCOCC3)c(O)c2)cc1
Show InChI InChI=1S/C30H33N5O4S/c1-30(2,3)22-7-4-20(5-8-22)19-39-24-10-6-21(26(36)17-24)18-31-34-28(37)33-29-32-25-11-9-23(16-27(25)40-29)35-12-14-38-15-13-35/h4-11,16-18,36H,12-15,19H2,1-3H3,(H2,32,33,34,37)/b31-18+
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n/an/an/an/a 1.82E+4n/an/an/an/a



Key Laboratory of Structure-Based Drug Design and Discovery (Shenyang Pharmaceutical University) Ministry of Education

Curated by ChEMBL


Assay Description
Induction of procaspase 3 activity (unknown origin) using Ac-DEVD-pNa as substrate after 2 hrs

Eur J Med Chem 86: 257-69 (2014)


Article DOI: 10.1016/j.ejmech.2014.08.058
BindingDB Entry DOI: 10.7270/Q2ZC84N9
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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n/an/an/an/a 4.08E+3n/an/an/an/a



Key Laboratory of Structure-Based Drug Design and Discovery (Shenyang Pharmaceutical University) Ministry of Education

Curated by ChEMBL


Assay Description
Induction of procaspase 3 activity (unknown origin) using Ac-DEVD-pNa as substrate after 2 hrs

Eur J Med Chem 86: 257-69 (2014)


Article DOI: 10.1016/j.ejmech.2014.08.058
BindingDB Entry DOI: 10.7270/Q2ZC84N9
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))		BDBM50102103
PNG
(CHEMBL3330161)
Show SMILES CCN(CC)Cc1ccc2nc(NC(=O)N\N=C\c3ccc(OCc4csc(Cc5ccc6OCOc6c5)n4)cc3O)sc2c1
Show InChI InChI=1S/C32H32N6O5S2/c1-3-38(4-2)16-21-5-9-25-29(12-21)45-32(35-25)36-31(40)37-33-15-22-7-8-24(14-26(22)39)41-17-23-18-44-30(34-23)13-20-6-10-27-28(11-20)43-19-42-27/h5-12,14-15,18,39H,3-4,13,16-17,19H2,1-2H3,(H2,35,36,37,40)/b33-15+
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n/an/an/an/a 250n/an/an/an/a



Key Laboratory of Structure-Based Drug Design and Discovery (Shenyang Pharmaceutical University) Ministry of Education

Curated by ChEMBL


Assay Description
Induction of procaspase 3 activity (unknown origin) using Ac-DEVD-pNa as substrate after 2 hrs

Eur J Med Chem 86: 257-69 (2014)


Article DOI: 10.1016/j.ejmech.2014.08.058
BindingDB Entry DOI: 10.7270/Q2ZC84N9
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))		BDBM50102100
PNG
(CHEMBL3330149)
Show SMILES CC1CCN(Cc2ccc3nc(NC(=O)N\N=C\c4ccc(OCc5ccc(cc5)C(C)(C)C)cc4O)sc3c2)CC1
Show InChI InChI=1S/C33H39N5O3S/c1-22-13-15-38(16-14-22)20-24-7-12-28-30(17-24)42-32(35-28)36-31(40)37-34-19-25-8-11-27(18-29(25)39)41-21-23-5-9-26(10-6-23)33(2,3)4/h5-12,17-19,22,39H,13-16,20-21H2,1-4H3,(H2,35,36,37,40)/b34-19+
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n/an/an/an/a 2.42E+3n/an/an/an/a



Key Laboratory of Structure-Based Drug Design and Discovery (Shenyang Pharmaceutical University) Ministry of Education

Curated by ChEMBL


Assay Description
Induction of procaspase 3 activity (unknown origin) using Ac-DEVD-pNa as substrate after 2 hrs

Eur J Med Chem 86: 257-69 (2014)


Article DOI: 10.1016/j.ejmech.2014.08.058
BindingDB Entry DOI: 10.7270/Q2ZC84N9
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))		BDBM50102101
PNG
(CHEMBL3330151)
Show SMILES CC1CCN(Cc2ccc3nc(NC(=O)N\N=C\c4ccc(OCc5cccc(Cl)c5)cc4O)sc3c2)CC1
Show InChI InChI=1S/C29H30ClN5O3S/c1-19-9-11-35(12-10-19)17-20-5-8-25-27(14-20)39-29(32-25)33-28(37)34-31-16-22-6-7-24(15-26(22)36)38-18-21-3-2-4-23(30)13-21/h2-8,13-16,19,36H,9-12,17-18H2,1H3,(H2,32,33,34,37)/b31-16+
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n/an/an/an/a 4.26E+3n/an/an/an/a



Key Laboratory of Structure-Based Drug Design and Discovery (Shenyang Pharmaceutical University) Ministry of Education

Curated by ChEMBL


Assay Description
Induction of procaspase 3 activity (unknown origin) using Ac-DEVD-pNa as substrate after 2 hrs

Eur J Med Chem 86: 257-69 (2014)


Article DOI: 10.1016/j.ejmech.2014.08.058
BindingDB Entry DOI: 10.7270/Q2ZC84N9
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))		BDBM50102098
PNG
(CHEMBL3330093)
Show SMILES CCN(CC)Cc1ccc2nc(NC(=O)N\N=C\c3ccc(OCc4ccc(cc4)C(C)(C)C)cc3O)sc2c1
Show InChI InChI=1S/C31H37N5O3S/c1-6-36(7-2)19-22-10-15-26-28(16-22)40-30(33-26)34-29(38)35-32-18-23-11-14-25(17-27(23)37)39-20-21-8-12-24(13-9-21)31(3,4)5/h8-18,37H,6-7,19-20H2,1-5H3,(H2,33,34,35,38)/b32-18+
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n/an/an/an/a 1.42E+3n/an/an/an/a



Key Laboratory of Structure-Based Drug Design and Discovery (Shenyang Pharmaceutical University) Ministry of Education

Curated by ChEMBL


Assay Description
Induction of procaspase 3 activity (unknown origin) using Ac-DEVD-pNa as substrate after 2 hrs

Eur J Med Chem 86: 257-69 (2014)


Article DOI: 10.1016/j.ejmech.2014.08.058
BindingDB Entry DOI: 10.7270/Q2ZC84N9
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))		BDBM50102099
PNG
(CHEMBL3330094)
Show SMILES CCN(CC)Cc1ccc2nc(NC(=O)N\N=C\c3ccc(OCc4ccc(Cl)cc4)cc3O)sc2c1
Show InChI InChI=1S/C27H28ClN5O3S/c1-3-33(4-2)16-19-7-12-23-25(13-19)37-27(30-23)31-26(35)32-29-15-20-8-11-22(14-24(20)34)36-17-18-5-9-21(28)10-6-18/h5-15,34H,3-4,16-17H2,1-2H3,(H2,30,31,32,35)/b29-15+
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n/an/an/an/a 4.96E+3n/an/an/an/a



Key Laboratory of Structure-Based Drug Design and Discovery (Shenyang Pharmaceutical University) Ministry of Education

Curated by ChEMBL


Assay Description
Induction of procaspase 3 activity (unknown origin) using Ac-DEVD-pNa as substrate after 2 hrs

Eur J Med Chem 86: 257-69 (2014)


Article DOI: 10.1016/j.ejmech.2014.08.058
BindingDB Entry DOI: 10.7270/Q2ZC84N9
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%