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PubChem AID 488901

Compile Data Set for Download or QSAR

Found 704 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))
BDBM35523
PNG
(1,2,9,10-tetramethoxy-6-methyl-5,6,6a,7-tetrahydro...)
Show SMILES COc1cc2CC3N(C)CCc4cc(OC)c(OC)c(-c2cc1OC)c34
Show InChI InChI=1S/C21H25NO4/c1-22-7-6-12-9-18(25-4)21(26-5)20-14-11-17(24-3)16(23-2)10-13(14)8-15(22)19(12)20/h9-11,15H,6-8H2,1-5H3
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n/an/a 907n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2RJ4GZT
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (human))
BDBM76568
PNG
(2-Methyl-furan-3-carboxylic acid [1-(4-diethylamin...)
Show SMILES CCN(CC)c1ccc(C=NNC(=O)c2ccoc2C)c(O)c1
Show InChI InChI=1S/C17H21N3O3/c1-4-20(5-2)14-7-6-13(16(21)10-14)11-18-19-17(22)15-8-9-23-12(15)3/h6-11,21H,4-5H2,1-3H3,(H,19,22)
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n/an/a 942n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2RJ4GZT
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (human))
BDBM76714
PNG
(3-(1H-benzimidazol-2-yl)-8-hydroxy-1-benzopyran-2-...)
Show SMILES Oc1cccc2cc(-c3nc4ccccc4[nH]3)c(=O)oc12
Show InChI InChI=1S/C16H10N2O3/c19-13-7-3-4-9-8-10(16(20)21-14(9)13)15-17-11-5-1-2-6-12(11)18-15/h1-8,19H,(H,17,18)
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n/an/a 950n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2RJ4GZT
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (human))
BDBM76592
PNG
(2-((E)-2-p-Tolyl-vinyl)-3H-quinazolin-4-one | 2-[(...)
Show SMILES Cc1ccc(C=Cc2nc3ccccc3c(=O)[nH]2)cc1
Show InChI InChI=1S/C17H14N2O/c1-12-6-8-13(9-7-12)10-11-16-18-15-5-3-2-4-14(15)17(20)19-16/h2-11H,1H3,(H,18,19,20)/b11-10+
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n/an/a 999n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2RJ4GZT
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (human))
BDBM34182
PNG
(3-anilino-2H-isoquinolin-1-one | 3-anilinoisocarbo...)
Show SMILES O=c1[nH]c(Nc2ccccc2)cc2ccccc12
Show InChI InChI=1S/C15H12N2O/c18-15-13-9-5-4-6-11(13)10-14(17-15)16-12-7-2-1-3-8-12/h1-10H,(H2,16,17,18)
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n/an/a 1.02E+3n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2RJ4GZT
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (human))
BDBM76612
PNG
(2-phenyl-1H-indole-6-carboxylic acid | MLS00118102...)
Show SMILES OC(=O)c1ccc2cc([nH]c2c1)-c1ccccc1
Show InChI InChI=1S/C15H11NO2/c17-15(18)12-7-6-11-8-13(16-14(11)9-12)10-4-2-1-3-5-10/h1-9,16H,(H,17,18)
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n/an/a 1.22E+3n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2RJ4GZT
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (human))
BDBM76488
PNG
((1-pyridin-2-ylethylideneamino) 4-bromanylbenzoate...)
Show SMILES CC(=NOC(=O)c1ccc(Br)cc1)c1ccccn1
Show InChI InChI=1S/C14H11BrN2O2/c1-10(13-4-2-3-9-16-13)17-19-14(18)11-5-7-12(15)8-6-11/h2-9H,1H3
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n/an/a 1.26E+3n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2RJ4GZT
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (human))
BDBM76584
PNG
(2-(4-ethoxybenzylidene)tetralin-1-one | 2-[(4-etho...)
Show SMILES CCOc1ccc(C=C2CCc3ccccc3C2=O)cc1
Show InChI InChI=1S/C19H18O2/c1-2-21-17-11-7-14(8-12-17)13-16-10-9-15-5-3-4-6-18(15)19(16)20/h3-8,11-13H,2,9-10H2,1H3
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n/an/a 1.50E+3n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2RJ4GZT
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (human))
BDBM48245
PNG
((E)-3-(2-methoxy-4-nitro-anilino)-1-(2-thienyl)pro...)
Show SMILES COc1cc(ccc1N=CCC(=O)c1cccs1)[N+]([O-])=O
Show InChI InChI=1S/C14H12N2O4S/c1-20-13-9-10(16(18)19)4-5-11(13)15-7-6-12(17)14-3-2-8-21-14/h2-5,7-9H,6H2,1H3
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n/an/a 1.53E+3n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2RJ4GZT
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (human))
BDBM70843
PNG
((6aS)-1,2,9,10-tetramethoxy-6-methyl-5,6,6a,7-tetr...)
Show SMILES COc1cc2C[C@@H]3[NH+](C)CCc4cc(OC)c(OC)c(-c2cc1OC)c34
Show InChI InChI=1S/C21H25NO4/c1-22-7-6-12-9-18(25-4)21(26-5)20-14-11-17(24-3)16(23-2)10-13(14)8-15(22)19(12)20/h9-11,15H,6-8H2,1-5H3/p+1/t15-/m0/s1
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n/an/a<1.55E+3n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2RJ4GZT
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (human))
BDBM76674
PNG
(4-(4-Chloro-phenylazo)-3-methyl-5-oxo-4,5-dihydro-...)
Show SMILES Cc1[nH]n(C(N)=S)c(=O)c1N=Nc1ccc(Cl)cc1
Show InChI InChI=1S/C11H10ClN5OS/c1-6-9(10(18)17(16-6)11(13)19)15-14-8-4-2-7(12)3-5-8/h2-5,16H,1H3,(H2,13,19)/b15-14+
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n/an/a 1.59E+3n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2RJ4GZT
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (human))
BDBM71270
PNG
(3-(4-morpholinyl)-2H-isoquinolin-1-one | 3-morphol...)
Show SMILES O=c1[nH]c(cc2ccccc12)N1CCOCC1
Show InChI InChI=1S/C13H14N2O2/c16-13-11-4-2-1-3-10(11)9-12(14-13)15-5-7-17-8-6-15/h1-4,9H,5-8H2,(H,14,16)
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n/an/a 1.59E+3n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2RJ4GZT
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (human))
BDBM61741
PNG
(2-[(E)-2-(2-chlorophenyl)ethenyl]-1H-quinazolin-4-...)
Show SMILES Clc1ccccc1C=Cc1nc2ccccc2c(=O)[nH]1
Show InChI InChI=1S/C16H11ClN2O/c17-13-7-3-1-5-11(13)9-10-15-18-14-8-4-2-6-12(14)16(20)19-15/h1-10H,(H,18,19,20)/b10-9+
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n/an/a 1.61E+3n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2RJ4GZT
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (human))
BDBM76387
PNG
(3-(2-methylphenyl)-7,8-dihydro-6H-cyclopenta[2,3]t...)
Show SMILES Cc1ccccc1-c1nc2sc3CCCc3c2c(=O)o1
Show InChI InChI=1S/C16H13NO2S/c1-9-5-2-3-6-10(9)14-17-15-13(16(18)19-14)11-7-4-8-12(11)20-15/h2-3,5-6H,4,7-8H2,1H3
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n/an/a 1.73E+3n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2RJ4GZT
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (human))
BDBM71269
PNG
(3-(2,5-dimethoxyanilino)-2H-isoquinolin-1-one | 3-...)
Show SMILES COc1ccc(OC)c(Nc2cc3ccccc3c(=O)[nH]2)c1
Show InChI InChI=1S/C17H16N2O3/c1-21-12-7-8-15(22-2)14(10-12)18-16-9-11-5-3-4-6-13(11)17(20)19-16/h3-10H,1-2H3,(H2,18,19,20)
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n/an/a 1.88E+3n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2RJ4GZT
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (human))
BDBM58439
PNG
(4-(dimethylamino)benzaldehyde 1,3-benzoxazol-2-ylh...)
Show SMILES CN(C)c1ccc(CN=Nc2nc3ccccc3o2)cc1
Show InChI InChI=1S/C16H16N4O/c1-20(2)13-9-7-12(8-10-13)11-17-19-16-18-14-5-3-4-6-15(14)21-16/h3-10H,11H2,1-2H3
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n/an/a 2.05E+3n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2RJ4GZT
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (human))
BDBM76569
PNG
((3Z)-1-ethyl-3-(2-quinolinylhydrazinylidene)-2-ind...)
Show SMILES CCN1C(=O)C(=NNc2ccc3ccccc3n2)c2ccccc12
Show InChI InChI=1S/C19H16N4O/c1-2-23-16-10-6-4-8-14(16)18(19(23)24)22-21-17-12-11-13-7-3-5-9-15(13)20-17/h3-12H,2H2,1H3,(H,20,21)
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n/an/a 2.10E+3n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2RJ4GZT
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (human))
BDBM70782
PNG
((NZ)-N-[4-keto-3-(p-toluidino)-1-naphthylidene]thi...)
Show SMILES Cc1ccc(NC2=CC(=NS(=O)(=O)c3cccs3)c3ccccc3C2=O)cc1
Show InChI InChI=1S/C21H16N2O3S2/c1-14-8-10-15(11-9-14)22-19-13-18(16-5-2-3-6-17(16)21(19)24)23-28(25,26)20-7-4-12-27-20/h2-13,22H,1H3
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n/an/a 2.10E+3n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2RJ4GZT
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (human))
BDBM76437
PNG
((3,4-dihydro-2H-naphthalen-1-ylideneamino) 4-fluor...)
Show SMILES Fc1ccc(cc1)C(=O)ON=C1CCCc2ccccc12
Show InChI InChI=1S/C17H14FNO2/c18-14-10-8-13(9-11-14)17(20)21-19-16-7-3-5-12-4-1-2-6-15(12)16/h1-2,4,6,8-11H,3,5,7H2
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n/an/a 2.23E+3n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2RJ4GZT
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (human))
BDBM50305859
PNG
(5-methyl-3,6-diphenylisoxazolo[4,5-c]pyridin-4(5H)...)
Show SMILES Cn1c(cc2onc(-c3ccccc3)c2c1=O)-c1ccccc1
Show InChI InChI=1S/C19H14N2O2/c1-21-15(13-8-4-2-5-9-13)12-16-17(19(21)22)18(20-23-16)14-10-6-3-7-11-14/h2-12H,1H3
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n/an/a 2.40E+3n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2RJ4GZT
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (human))
BDBM76616
PNG
(3-methyl-1H-pyrazole-4,5-dione 4-[(4-bromo-3-chlor...)
Show SMILES Cc1[nH][nH]c(=O)c1N=Nc1ccc(Br)c(Cl)c1
Show InChI InChI=1S/C10H6BrClN4O/c1-5-9(10(17)16-13-5)15-14-6-2-3-7(11)8(12)4-6/h2-4H,1H3
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n/an/a 2.41E+3n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2RJ4GZT
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (human))
BDBM76529
PNG
(2-(3-methoxyphenyl)-6-nitro-1,3-benzoxazole | MLS0...)
Show SMILES COc1cccc(c1)-c1nc2ccc(cc2o1)[N+]([O-])=O
Show InChI InChI=1S/C14H10N2O4/c1-19-11-4-2-3-9(7-11)14-15-12-6-5-10(16(17)18)8-13(12)20-14/h2-8H,1H3
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n/an/a 2.52E+3n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2RJ4GZT
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (human))
BDBM50031034
PNG
(3-(4-Fluoro-phenyl)-indeno[1,2-c]pyridazin-5-one |...)
Show SMILES Fc1ccc(cc1)-c1cc2C(=O)c3ccccc3-c2nn1
Show InChI InChI=1S/C17H9FN2O/c18-11-7-5-10(6-8-11)15-9-14-16(20-19-15)12-3-1-2-4-13(12)17(14)21/h1-9H
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n/an/a 2.59E+3n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2RJ4GZT
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (human))
BDBM76475
PNG
(3-(6-Bromo-quinolin-8-ylamino)-3H-isobenzofuran-1-...)
Show SMILES Brc1cc(NC2OC(=O)c3ccccc23)c2ncccc2c1
Show InChI InChI=1S/C17H11BrN2O2/c18-11-8-10-4-3-7-19-15(10)14(9-11)20-16-12-5-1-2-6-13(12)17(21)22-16/h1-9,16,20H
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n/an/a 2.67E+3n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2RJ4GZT
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (human))
BDBM76667
PNG
(MLS001210350 | N-[4-(2-methoxyphenyl)-1-piperaziny...)
Show SMILES COc1ccccc1N1CCN(CC1)\N=C\c1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C18H20N4O3/c1-25-18-5-3-2-4-17(18)20-10-12-21(13-11-20)19-14-15-6-8-16(9-7-15)22(23)24/h2-9,14H,10-13H2,1H3/b19-14+
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n/an/a 2.68E+3n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2RJ4GZT
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (human))
BDBM71415
PNG
(3-(N-ethylanilino)-2H-isoquinolin-1-one | 3-(N-eth...)
Show SMILES CCN(c1ccccc1)c1cc2ccccc2c(=O)[nH]1
Show InChI InChI=1S/C17H16N2O/c1-2-19(14-9-4-3-5-10-14)16-12-13-8-6-7-11-15(13)17(20)18-16/h3-12H,2H2,1H3,(H,18,20)
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n/an/a 2.69E+3n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2RJ4GZT
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (human))
BDBM76493
PNG
(2,5-dimethyl-N-[(Z)-(1-methyl-2-oxidanylidene-indo...)
Show SMILES CN1C(=O)\C(=N/NC(=O)c2cc(C)oc2C)c2ccccc12
Show InChI InChI=1S/C16H15N3O3/c1-9-8-12(10(2)22-9)15(20)18-17-14-11-6-4-5-7-13(11)19(3)16(14)21/h4-8H,1-3H3,(H,18,20)/b17-14-
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n/an/a 2.71E+3n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2RJ4GZT
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (human))
BDBM71372
PNG
(2-(4-methoxybenzyl)-1,3(2H,4H)-isoquinolinedione |...)
Show SMILES COc1ccc(CN2C(=O)Cc3ccccc3C2=O)cc1
Show InChI InChI=1S/C17H15NO3/c1-21-14-8-6-12(7-9-14)11-18-16(19)10-13-4-2-3-5-15(13)17(18)20/h2-9H,10-11H2,1H3
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n/an/a 2.92E+3n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2RJ4GZT
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (human))
BDBM76367
PNG
(MLS000065767 | N-(5-cyclohexyl-1,3,4-thiadiazol-2-...)
Show SMILES Cc1occc1C(=O)Nc1nnc(s1)C1CCCCC1
Show InChI InChI=1S/C14H17N3O2S/c1-9-11(7-8-19-9)12(18)15-14-17-16-13(20-14)10-5-3-2-4-6-10/h7-8,10H,2-6H2,1H3,(H,15,17,18)
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n/an/a 3.13E+3n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2RJ4GZT
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (human))
BDBM40698
PNG
((4Z)-4-[[(4-methyl-2-thiazolyl)hydrazo]methylidene...)
Show SMILES Cc1csc(N=[NH+]C[c-]2ccc(=O)c(c2)[N+]([O-])=O)n1
Show InChI InChI=1S/C11H9N4O3S/c1-7-6-19-11(13-7)14-12-5-8-2-3-10(16)9(4-8)15(17)18/h2-4,6H,5H2,1H3/q-1/p+1
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n/an/a 3.15E+3n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2RJ4GZT
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (human))
BDBM39565
PNG
(2-(2-chlorophenyl)-5-(4-chlorophenyl)-1,3,4-oxadia...)
Show SMILES Clc1ccc(cc1)-c1nnc(o1)-c1ccccc1Cl
Show InChI InChI=1S/C14H8Cl2N2O/c15-10-7-5-9(6-8-10)13-17-18-14(19-13)11-3-1-2-4-12(11)16/h1-8H
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n/an/a 3.19E+3n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2RJ4GZT
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (human))
BDBM76534
PNG
(2-[(Z)-2-(2-methylphenyl)ethenyl]-1H-quinazolin-4-...)
Show SMILES Cc1ccccc1C=Cc1nc2ccccc2c(=O)[nH]1
Show InChI InChI=1S/C17H14N2O/c1-12-6-2-3-7-13(12)10-11-16-18-15-9-5-4-8-14(15)17(20)19-16/h2-11H,1H3,(H,18,19,20)/b11-10-
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n/an/a 3.24E+3n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2RJ4GZT
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (human))
BDBM76398
PNG
(3-methyl-N-[(E)-2-(3-methyl-4-nitro-1,2-oxazol-5-y...)
Show SMILES Cc1noc(CC=Nc2cccc(C)c2)c1[N+]([O-])=O
Show InChI InChI=1S/C13H13N3O3/c1-9-4-3-5-11(8-9)14-7-6-12-13(16(17)18)10(2)15-19-12/h3-5,7-8H,6H2,1-2H3
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n/an/a 3.43E+3n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2RJ4GZT
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (human))
BDBM76461
PNG
((2Z)-2-(2-thenylidene)benzothiophen-3-one | (2Z)-2...)
Show SMILES O=C1\C(Sc2ccccc12)=C\c1cccs1
Show InChI InChI=1S/C13H8OS2/c14-13-10-5-1-2-6-11(10)16-12(13)8-9-4-3-7-15-9/h1-8H/b12-8-
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n/an/a 3.44E+3n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2RJ4GZT
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (human))
BDBM48474
PNG
(4-methoxy-N-(6-methoxy-4H-indeno[1,2-d][1,3]thiazo...)
Show SMILES COc1ccc(cc1)C(=O)Nc1nc-2c(Cc3cc(OC)ccc-23)s1
Show InChI InChI=1S/C19H16N2O3S/c1-23-13-5-3-11(4-6-13)18(22)21-19-20-17-15-8-7-14(24-2)9-12(15)10-16(17)25-19/h3-9H,10H2,1-2H3,(H,20,21,22)
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n/an/a 3.45E+3n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2RJ4GZT
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (human))
BDBM76620
PNG
(3-ethoxy-N-(2-naphthalenyl)benzamide | 3-ethoxy-N-...)
Show SMILES CCOc1cccc(c1)C(=O)Nc1ccc2ccccc2c1
Show InChI InChI=1S/C19H17NO2/c1-2-22-18-9-5-8-16(13-18)19(21)20-17-11-10-14-6-3-4-7-15(14)12-17/h3-13H,2H2,1H3,(H,20,21)
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n/an/a 3.54E+3n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2RJ4GZT
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (human))
BDBM76721
PNG
(2-(2-methylphenyl)-4H-isoquinoline-1,3-dione | 2-(...)
Show SMILES Cc1ccccc1-n1c(O)cc2ccccc2c1=O
Show InChI InChI=1S/C16H13NO2/c1-11-6-2-5-9-14(11)17-15(18)10-12-7-3-4-8-13(12)16(17)19/h2-10,18H,1H3
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n/an/a 3.55E+3n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2RJ4GZT
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (human))
BDBM70895
PNG
(2-(allylamino)-3-chloro-1,4-naphthoquinone | 2-(al...)
Show SMILES Oc1c(Cl)c(N=CC=C)c(O)c2ccccc12
Show InChI InChI=1S/C13H10ClNO2/c1-2-7-15-11-10(14)12(16)8-5-3-4-6-9(8)13(11)17/h2-7,16-17H,1H2
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n/an/a 3.62E+3n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2RJ4GZT
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (human))
BDBM70604
PNG
(2-(4-ethylphenoxy)-N-[(3-ketoindan-1-ylidene)amino...)
Show SMILES CCc1ccc(OCC(=O)NN=C2CC(=O)c3ccccc23)cc1
Show InChI InChI=1S/C19H18N2O3/c1-2-13-7-9-14(10-8-13)24-12-19(23)21-20-17-11-18(22)16-6-4-3-5-15(16)17/h3-10H,2,11-12H2,1H3,(H,21,23)
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n/an/a 3.70E+3n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2RJ4GZT
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (human))
BDBM76547
PNG
(3-methyl-5-oxidanylidene-4-phenyldiazenyl-4H-pyraz...)
Show SMILES Cc1[nH]n(C(N)=S)c(=O)c1N=Nc1ccccc1
Show InChI InChI=1S/C11H11N5OS/c1-7-9(10(17)16(15-7)11(12)18)14-13-8-5-3-2-4-6-8/h2-6,15H,1H3,(H2,12,18)/b14-13+
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n/an/a 3.70E+3n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2RJ4GZT
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (human))
BDBM38251
PNG
((4Z)-2-(1,3-benzothiazol-2-yl)-4-[1-(2-furanylmeth...)
Show SMILES CC(=NCc1ccco1)c1c(C)[nH]n(-c2nc3ccccc3s2)c1=O
Show InChI InChI=1S/C18H16N4O2S/c1-11(19-10-13-6-5-9-24-13)16-12(2)21-22(17(16)23)18-20-14-7-3-4-8-15(14)25-18/h3-9,21H,10H2,1-2H3
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n/an/a 3.72E+3n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2RJ4GZT
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (human))
BDBM76710
PNG
(4-chloranyl-N-(2-methyl-1,3-benzothiazol-6-yl)pyri...)
Show SMILES Cc1nc2ccc(NC(=O)c3cc(Cl)ccn3)cc2s1
Show InChI InChI=1S/C14H10ClN3OS/c1-8-17-11-3-2-10(7-13(11)20-8)18-14(19)12-6-9(15)4-5-16-12/h2-7H,1H3,(H,18,19)
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n/an/a 3.79E+3n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2RJ4GZT
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (human))
BDBM76683
PNG
(2-(3-methylphenyl)-5-phenyl-1H-pyrazolo[1,5-a]pyri...)
Show SMILES Cc1cccc(c1)-c1cc2nc(cc(=O)n2[nH]1)-c1ccccc1
Show InChI InChI=1S/C19H15N3O/c1-13-6-5-9-15(10-13)17-11-18-20-16(12-19(23)22(18)21-17)14-7-3-2-4-8-14/h2-12,21H,1H3
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n/an/a 3.86E+3n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2RJ4GZT
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (human))
BDBM46528
PNG
(4-amino-N'-[(4-nitrobenzylidene)amino]furazan-3-ca...)
Show SMILES NC(=N[N-][CH+]c1ccc(cc1)[N+]([O-])=O)c1nonc1N
Show InChI InChI=1S/C10H9N7O3/c11-9(8-10(12)16-20-15-8)14-13-5-6-1-3-7(4-2-6)17(18)19/h1-5H,(H2,11,14)(H2,12,16)
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n/an/a 3.93E+3n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2RJ4GZT
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (human))
BDBM44019
PNG
(4-Bromo-benzoic acid (1-phenyl-ethylidene)-hydrazi...)
Show SMILES CC(=NNC(=O)c1ccc(Br)cc1)c1ccccc1
Show InChI InChI=1S/C15H13BrN2O/c1-11(12-5-3-2-4-6-12)17-18-15(19)13-7-9-14(16)10-8-13/h2-10H,1H3,(H,18,19)
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n/an/a 4.06E+3n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2RJ4GZT
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (human))
BDBM76433
PNG
(2-[3-(6-Methyl-1H-benzoimidazol-2-yl)-pyridin-2-yl...)
Show SMILES CC1Cc2ccccc2N1C(=O)CSc1ncccc1-c1nc2ccc(C)cc2[nH]1
Show InChI InChI=1S/C24H22N4OS/c1-15-9-10-19-20(12-15)27-23(26-19)18-7-5-11-25-24(18)30-14-22(29)28-16(2)13-17-6-3-4-8-21(17)28/h3-12,16H,13-14H2,1-2H3,(H,26,27)
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n/an/a 4.22E+3n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2RJ4GZT
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (human))
BDBM62277
PNG
(1-[[(E)-(5-ethoxy-6-keto-cyclohexa-2,4-dien-1-ylid...)
Show SMILES CCOc1ccc[c-](C=[NH+]NC(=S)Nc2ccccc2[N+]([O-])=O)c1=O
Show InChI InChI=1S/C16H15N4O4S/c1-2-24-14-9-5-6-11(15(14)21)10-17-19-16(25)18-12-7-3-4-8-13(12)20(22)23/h3-10H,2H2,1H3,(H2,18,19,25)/q-1/p+1
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n/an/a 4.25E+3n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2RJ4GZT
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (human))
BDBM49717
PNG
(2-[1-(4-methoxyanilino)ethylidene]indene-1,3-dione...)
Show SMILES COc1ccc(NC(C)=C2C(=O)c3ccccc3C2=O)cc1
Show InChI InChI=1S/C18H15NO3/c1-11(19-12-7-9-13(22-2)10-8-12)16-17(20)14-5-3-4-6-15(14)18(16)21/h3-10,19H,1-2H3
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n/an/a 4.38E+3n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2RJ4GZT
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (human))
BDBM64897
PNG
(MLS000027432 | N-(4-keto-1,3-benzothiazin-2-yl)ben...)
Show SMILES O=C(Nc1nc(=O)c2ccccc2s1)c1ccccc1
Show InChI InChI=1S/C15H10N2O2S/c18-13(10-6-2-1-3-7-10)16-15-17-14(19)11-8-4-5-9-12(11)20-15/h1-9H,(H,16,17,18,19)
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n/an/a 4.38E+3n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2RJ4GZT
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (human))
BDBM71273
PNG
(3-(2-chloroanilino)-2H-isoquinolin-1-one | 3-(2-ch...)
Show SMILES Clc1ccccc1Nc1cc2ccccc2c(=O)[nH]1
Show InChI InChI=1S/C15H11ClN2O/c16-12-7-3-4-8-13(12)17-14-9-10-5-1-2-6-11(10)15(19)18-14/h1-9H,(H2,17,18,19)
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n/an/a 4.42E+3n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2RJ4GZT
More data for this
Ligand-Target Pair
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* indicates data uncertainty>20%