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PubChem AID 504328

Compile data set for download or QSAR
Found 17 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))		BDBM79428
PNG
(2-(1,3-benzodioxol-5-yl)-3-hydroxy-1-benzopyran-4-...)
Show SMILES Oc1c(oc2ccccc2c1=O)-c1ccc2OCOc2c1
Show InChI InChI=1S/C16H10O5/c17-14-10-3-1-2-4-11(10)21-16(15(14)18)9-5-6-12-13(7-9)20-8-19-12/h1-7,18H,8H2
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n/an/an/an/a>8.53E+4n/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q24M9315
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))		BDBM63310
PNG
(MLS000418008 | N-(2,3-dihydro-1,4-benzodioxin-6-yl...)
Show SMILES O=C(Nc1ccc2OCCOc2c1)c1coc2ccccc2c1=O
Show InChI InChI=1S/C18H13NO5/c20-17-12-3-1-2-4-14(12)24-10-13(17)18(21)19-11-5-6-15-16(9-11)23-8-7-22-15/h1-6,9-10H,7-8H2,(H,19,21)
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q24M9315
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))		BDBM51266
PNG
(3-Benzoyl-5-(2-methoxy-phenyl)-1-phenyl-3a,6a-dihy...)
Show SMILES COc1ccccc1-n1c(O)c2n([nH]c(C(=O)c3ccccc3)c2c1=O)-c1ccccc1 |(5.39,4.42,;6.16,3.08,;5.39,1.75,;3.85,1.75,;3.08,.41,;3.85,-.92,;5.39,-.92,;6.16,.41,;7.7,.41,;8.61,-.83,;8.13,-2.3,;10.07,-.36,;11.53,-.83,;12.43,.41,;11.53,1.65,;12.01,3.12,;10.98,4.26,;13.51,3.44,;13.99,4.9,;15.5,5.22,;16.53,4.07,;16.05,2.61,;14.54,2.29,;10.07,1.18,;8.61,1.66,;8.13,3.12,;12.01,-2.29,;13.51,-2.61,;13.99,-4.07,;12.96,-5.22,;11.46,-4.9,;10.98,-3.44,)|
Show InChI InChI=1S/C25H19N3O4/c1-32-19-15-9-8-14-18(19)27-24(30)20-21(23(29)16-10-4-2-5-11-16)26-28(22(20)25(27)31)17-12-6-3-7-13-17/h2-15,26,31H,1H3
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q24M9315
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))		BDBM79438
PNG
(2-[4-[(2,5-dimethoxybenzyl)carbamoyl]piperidino]-N...)
Show SMILES COc1cccc(NC(=O)c2ccnc(c2)N2CCC(CC2)C(=O)NCc2cc(OC)ccc2OC)c1
Show InChI InChI=1S/C28H32N4O5/c1-35-23-6-4-5-22(17-23)31-28(34)20-9-12-29-26(16-20)32-13-10-19(11-14-32)27(33)30-18-21-15-24(36-2)7-8-25(21)37-3/h4-9,12,15-17,19H,10-11,13-14,18H2,1-3H3,(H,30,33)(H,31,34)
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q24M9315
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))		BDBM79430
PNG
(3-[2-[4-(dimethylamino)phenyl]-2-keto-ethyl]-6,7-d...)
Show SMILES COc1ccc2C(CC(=O)c3ccc(cc3)N(C)C)OC(=O)c2c1OC
Show InChI InChI=1S/C20H21NO5/c1-21(2)13-7-5-12(6-8-13)15(22)11-17-14-9-10-16(24-3)19(25-4)18(14)20(23)26-17/h5-10,17H,11H2,1-4H3
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q24M9315
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))		BDBM79437
PNG
(2-[(4-ethoxyanilino)methylidene]-5-(2-furanyl)cycl...)
Show SMILES CCOc1ccc(NC=C2C(=O)CC(CC2=O)c2ccco2)cc1 |(3.08,-8.82,;3.08,-7.28,;4.41,-6.51,;4.41,-4.97,;3.08,-4.2,;3.08,-2.66,;4.41,-1.89,;4.41,-.35,;5.75,.42,;5.75,1.96,;7.08,2.73,;8.41,1.96,;7.08,4.27,;5.75,5.04,;4.41,4.27,;4.41,2.73,;3.08,1.96,;6.52,6.38,;5.89,7.79,;7.04,8.82,;8.37,8.05,;8.05,6.54,;5.75,-2.66,;5.75,-4.2,)|
Show InChI InChI=1S/C19H19NO4/c1-2-23-15-7-5-14(6-8-15)20-12-16-17(21)10-13(11-18(16)22)19-4-3-9-24-19/h3-9,12-13,20H,2,10-11H2,1H3/b16-12-
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q24M9315
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))		BDBM71227
PNG
(6-Amino-4-(1H-indol-3-yl)-3-methyl-1,4-dihydro-pyr...)
Show SMILES Cc1[nH]nc2OC(=N)C(C#N)C(c3c[nH]c4ccccc34)c12
Show InChI InChI=1S/C16H13N5O/c1-8-13-14(10(6-17)15(18)22-16(13)21-20-8)11-7-19-12-5-3-2-4-9(11)12/h2-5,7,10,14,18-19H,1H3,(H,20,21)
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n/an/an/an/a 2.31E+4n/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q24M9315
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))		BDBM79429
PNG
((2-oxidanylideneoxolan-3-yl) 2-(3,4-dimethoxypheny...)
Show SMILES COc1ccc(cc1OC)-c1cc(C(=O)OC2CCOC2=O)c2ccccc2n1
Show InChI InChI=1S/C22H19NO6/c1-26-18-8-7-13(11-20(18)27-2)17-12-15(14-5-3-4-6-16(14)23-17)21(24)29-19-9-10-28-22(19)25/h3-8,11-12,19H,9-10H2,1-2H3
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q24M9315
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))		BDBM79433
PNG
(MLS000556848 | SMR000147965 | cid_4678256)
Show SMILES [H]C12C=CC([H])(C3CC13)C1C2C(=O)N(C2CCC(CC2)C(=O)Nc2ccc(Cc3ccncc3)cc2)C1=O |c:2,TLB:11:10:8.6:2.3,7:6:9.10:2.3,THB:7:8:9.10:2.3,36:9:8.6:2.3,(8.4,5.42,;7.69,4.79,;7.12,6.87,;5.78,6.1,;7.29,3.3,;7.93,4.01,;4.62,1.76,;3.08,1.76,;3.85,3.1,;10.11,2.14,;10.51,3.62,;12.04,3.7,;12.88,4.99,;12.58,2.27,;14.07,1.87,;14.47,.38,;15.96,-.01,;17.05,1.07,;16.65,2.56,;15.16,2.96,;18.53,.68,;19.62,1.76,;18.93,-.81,;20.42,-1.21,;21.51,-.12,;23,-.52,;23.4,-2.01,;24.88,-2.41,;25.28,-3.89,;26.77,-4.29,;27.17,-5.78,;26.08,-6.87,;24.59,-6.47,;24.19,-4.98,;22.31,-3.1,;20.82,-2.7,;11.4,1.31,;11.48,-.23,)|
Show InChI InChI=1S/C30H31N3O3/c34-28(32-20-5-1-17(2-6-20)15-18-11-13-31-14-12-18)19-3-7-21(8-4-19)33-29(35)26-22-9-10-23(25-16-24(22)25)27(26)30(33)36/h1-2,5-6,9-14,19,21-27H,3-4,7-8,15-16H2,(H,32,34)
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q24M9315
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))		BDBM66459
PNG
((6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin...)
Show SMILES COc1cc2CCN(C(C)c2cc1OC)C(=O)c1cc2COc3ccccc3-c2s1
Show InChI InChI=1S/C24H23NO4S/c1-14-18-12-21(28-3)20(27-2)10-15(18)8-9-25(14)24(26)22-11-16-13-29-19-7-5-4-6-17(19)23(16)30-22/h4-7,10-12,14H,8-9,13H2,1-3H3
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q24M9315
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))		BDBM79431
PNG
(MLS000519824 | SMR000130242 | [4-(4-fluorophenyl)-...)
Show SMILES COc1ccc(Nc2ncc(C(=O)N3CCN(CC3)c3ccc(F)cc3)c3ccccc23)cc1
Show InChI InChI=1S/C27H25FN4O2/c1-34-22-12-8-20(9-13-22)30-26-24-5-3-2-4-23(24)25(18-29-26)27(33)32-16-14-31(15-17-32)21-10-6-19(28)7-11-21/h2-13,18H,14-17H2,1H3,(H,29,30)
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q24M9315
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))		BDBM79432
PNG
(1-[2,3-bis(chloranyl)phenyl]-3-chloranyl-4-(prop-2...)
Show SMILES Oc1c(Cl)c(N=CC=C)c(O)n1-c1cccc(Cl)c1Cl |w:5.4,(3.08,-1.1,;4.54,-.62,;5.02,.84,;4.12,2.09,;6.56,.84,;7.47,2.09,;6.84,3.49,;7.74,4.74,;7.12,6.15,;7.04,-.62,;8.5,-1.1,;5.79,-1.53,;5.79,-3.07,;7.12,-3.84,;7.12,-5.38,;5.79,-6.15,;4.46,-5.38,;3.12,-6.15,;4.46,-3.84,;3.12,-3.07,)|
Show InChI InChI=1S/C13H9Cl3N2O2/c1-2-6-17-11-10(16)12(19)18(13(11)20)8-5-3-4-7(14)9(8)15/h2-6,19-20H,1H2
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n/an/an/an/a>8.53E+4n/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q24M9315
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))		BDBM33115
PNG
(1,5-diphenyl-3-(phenylcarbonyl)-3a,6a-dihydropyrro...)
Show SMILES Oc1n(-c2ccccc2)c(=O)c2c([nH]n(-c3ccccc3)c12)C(=O)c1ccccc1
Show InChI InChI=1S/C24H17N3O3/c28-22(16-10-4-1-5-11-16)20-19-21(27(25-20)18-14-8-3-9-15-18)24(30)26(23(19)29)17-12-6-2-7-13-17/h1-15,25,30H
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q24M9315
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))		BDBM79434
PNG
((2-oxidanylideneoxolan-3-yl) 2-(4-methoxyphenyl)qu...)
Show SMILES COc1ccc(cc1)-c1cc(C(=O)OC2CCOC2=O)c2ccccc2n1
Show InChI InChI=1S/C21H17NO5/c1-25-14-8-6-13(7-9-14)18-12-16(15-4-2-3-5-17(15)22-18)20(23)27-19-10-11-26-21(19)24/h2-9,12,19H,10-11H2,1H3
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q24M9315
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))		BDBM51685
PNG
(4-methoxy-N-[(8-phenylmethoxy-2-quinolinyl)methyli...)
Show SMILES COc1ccc(cc1)C(=O)NN=Cc1ccc2cccc(OCc3ccccc3)c2n1 |w:11.11|
Show InChI InChI=1S/C25H21N3O3/c1-30-22-14-11-20(12-15-22)25(29)28-26-16-21-13-10-19-8-5-9-23(24(19)27-21)31-17-18-6-3-2-4-7-18/h2-16H,17H2,1H3,(H,28,29)
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n/an/an/an/a>8.53E+4n/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q24M9315
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))		BDBM79436
PNG
(1-(4-Chloro-phenyl)-5-(2-methoxy-phenyl)-4,6-dioxo...)
Show SMILES COC(=O)c1[nH]n(-c2ccc(Cl)cc2)c2c(O)n(-c3ccccc3OC)c(=O)c12 |(13.99,-5.79,;13.51,-4.33,;12.01,-4.01,;10.98,-5.15,;11.53,-2.54,;12.43,-1.3,;11.53,-.07,;12.01,1.4,;10.98,2.54,;11.46,4.01,;12.96,4.33,;13.44,5.79,;13.99,3.18,;13.51,1.72,;10.07,-.53,;8.61,-.06,;8.13,1.41,;7.7,-1.3,;6.16,-1.3,;5.39,-2.64,;3.85,-2.64,;3.08,-1.3,;3.85,.03,;5.39,.03,;6.16,1.36,;5.39,2.7,;8.61,-2.55,;8.13,-4.02,;10.07,-2.07,)|
Show InChI InChI=1S/C20H16ClN3O5/c1-28-14-6-4-3-5-13(14)23-18(25)15-16(20(27)29-2)22-24(17(15)19(23)26)12-9-7-11(21)8-10-12/h3-10,22,26H,1-2H3
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars
PCBioAssay
n/an/an/an/a>8.53E+4n/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q24M9315
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))		BDBM79435
PNG
((E)-2-Cyano-3-(2,5-dimethoxy-phenylamino)-acrylic ...)
Show SMILES CCOC(=O)C(C=Nc1cc(OC)ccc1OC)C#N |w:7.7|
Show InChI InChI=1S/C14H16N2O4/c1-4-20-14(17)10(8-15)9-16-12-7-11(18-2)5-6-13(12)19-3/h5-7,9-10H,4H2,1-3H3
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars
PCBioAssay
n/an/an/an/a>8.53E+4n/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q24M9315
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%