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PubChem AID 651565

Compile data set for download or QSAR
Found 50 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))
BDBM61232
PNG
((2-bromanyl-4,5-dimethoxy-phenyl)-(6,7-dimethoxyis...)
Show SMILES COc1cc(Br)c(cc1OC)C(=O)c1nccc2cc(OC)c(OC)cc12
Show InChI InChI=1S/C20H18BrNO5/c1-24-15-7-11-5-6-22-19(12(11)8-16(15)25-2)20(23)13-9-17(26-3)18(27-4)10-14(13)21/h5-10H,1-4H3
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n/an/a 407n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay




PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2930RSV
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (human))
BDBM64030
PNG
(3-Amino-6,6-dimethyl-2-phenyl-2,8-dihydro-6H-pyran...)
Show SMILES CC1(C)Cc2c(CO1)nn(-c1ccccc1)c(=N)c2C#N
Show InChI InChI=1S/C16H16N4O/c1-16(2)8-12-13(9-17)15(18)20(19-14(12)10-21-16)11-6-4-3-5-7-11/h3-7,18H,8,10H2,1-2H3
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n/an/a 1.09E+3n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay




PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2930RSV
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (human))
BDBM93628
PNG
(5-amino-4-keto-N-[(E)-p-anisylideneamino]-3-phenyl...)
Show SMILES COc1ccc(\C=N\NC(=O)c2nn(-c3ccccc3)c(=O)c3c(N)scc23)cc1
Show InChI InChI=1S/C21H17N5O3S/c1-29-15-9-7-13(8-10-15)11-23-24-20(27)18-16-12-30-19(22)17(16)21(28)26(25-18)14-5-3-2-4-6-14/h2-12H,22H2,1H3,(H,24,27)/b23-11+
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n/an/a 2.15E+3n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay




PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2930RSV
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (human))
BDBM42207
PNG
((8S,8aR,11aS,11bS)-8-Acetyl-10-(4-methoxy-phenyl)-...)
Show SMILES COc1ccc(cc1)N1C(=O)[C@H]2[C@H](N3C=Cc4ccccc4[C@@H]3[C@H]2C1=O)C(C)=O
Show InChI InChI=1S/C23H20N2O4/c1-13(26)20-18-19(21-17-6-4-3-5-14(17)11-12-24(20)21)23(28)25(22(18)27)15-7-9-16(29-2)10-8-15/h3-12,18-21H,1-2H3/t18-,19+,20-,21-/m1/s1
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n/an/a 3.03E+3n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay




PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2930RSV
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (human))
BDBM93620
PNG
(6-aminohexyl-(5,6-dimethoxy-8-quinolyl)amine | MLS...)
Show SMILES COc1cc(NCCCCCCN)c2ncccc2c1OC
Show InChI InChI=1S/C17H25N3O2/c1-21-15-12-14(19-10-6-4-3-5-9-18)16-13(17(15)22-2)8-7-11-20-16/h7-8,11-12,19H,3-6,9-10,18H2,1-2H3
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n/an/a 4.23E+3n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay




PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2930RSV
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (human))
BDBM42142
PNG
(MLS000081362 | SMR000045431 | cid_664517)
Show SMILES Cc1ccc(cc1)N1C(=O)[C@@H]2[C@@H](C3N(C=Cc4ccccc34)[C@@H]2C(=O)c2ccco2)C1=O
Show InChI InChI=1S/C26H20N2O4/c1-15-8-10-17(11-9-15)28-25(30)20-21(26(28)31)23(24(29)19-7-4-14-32-19)27-13-12-16-5-2-3-6-18(16)22(20)27/h2-14,20-23H,1H3/t20-,21+,22?,23-/m0/s1
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n/an/a 4.41E+3n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay




PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2930RSV
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (human))
BDBM93580
PNG
(5-amino-N'-(4-chlorobenzylidene)-4-oxo-3-pheny...)
Show SMILES Nc1scc2c(nn(-c3ccccc3)c(=O)c12)C(=O)N\N=C\c1ccc(Cl)cc1
Show InChI InChI=1S/C20H14ClN5O2S/c21-13-8-6-12(7-9-13)10-23-24-19(27)17-15-11-29-18(22)16(15)20(28)26(25-17)14-4-2-1-3-5-14/h1-11H,22H2,(H,24,27)/b23-10+
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n/an/a 4.47E+3n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay




PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2930RSV
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (human))
BDBM93547
PNG
(MLS002471463 | SMR001395129 | [3-[[[1-isopropyl-6-...)
Show SMILES CC[C@H](CO)Oc1cc(NCc2cccc([NH3+])c2)c2ncn(C(C)C)c2c1
Show InChI InChI=1S/C21H28N4O2/c1-4-17(12-26)27-18-9-19(23-11-15-6-5-7-16(22)8-15)21-20(10-18)25(13-24-21)14(2)3/h5-10,13-14,17,23,26H,4,11-12,22H2,1-3H3/p+1/t17-/m1/s1
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n/an/a 8.35E+3n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay




PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2930RSV
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (human))
BDBM93603
PNG
(MLS003355872 | N-cyclohexyl-2-(3,4-dihydro-1H-isoq...)
Show SMILES O=C(NC1CCCCC1)C(N1CCc2ccccc2C1)c1ccnc2ccccc12
Show InChI InChI=1S/C26H29N3O/c30-26(28-21-10-2-1-3-11-21)25(23-14-16-27-24-13-7-6-12-22(23)24)29-17-15-19-8-4-5-9-20(19)18-29/h4-9,12-14,16,21,25H,1-3,10-11,15,17-18H2,(H,28,30)
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n/an/a 9.26E+3n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay




PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2930RSV
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (human))
BDBM93554
PNG
(MLS002583192 | SMR000046298 | cid_665269)
Show SMILES COc1ccc(NC(=O)[C@@H]2[C@H]3[C@@H](C4N2C=Cc2ccccc42)C(=O)N(C2CCCCC2)C3=O)cc1
Show InChI InChI=1S/C28H29N3O4/c1-35-20-13-11-18(12-14-20)29-26(32)25-23-22(24-21-10-6-5-7-17(21)15-16-30(24)25)27(33)31(28(23)34)19-8-3-2-4-9-19/h5-7,10-16,19,22-25H,2-4,8-9H2,1H3,(H,29,32)/t22-,23+,24?,25-/m0/s1
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n/an/a 1.08E+4n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay




PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2930RSV
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (human))
BDBM93563
PNG
(5-amino-3-(4-chlorophenyl)-4-keto-N-[(E)-p-anisyli...)
Show SMILES COc1ccc(\C=N\NC(=O)c2nn(-c3ccc(Cl)cc3)c(=O)c3c(N)scc23)cc1
Show InChI InChI=1S/C21H16ClN5O3S/c1-30-15-8-2-12(3-9-15)10-24-25-20(28)18-16-11-31-19(23)17(16)21(29)27(26-18)14-6-4-13(22)5-7-14/h2-11H,23H2,1H3,(H,25,28)/b24-10+
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n/an/a 1.19E+4n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay




PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2930RSV
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (human))
BDBM45489
PNG
((8S,8aR,11aS,11bS)-10-(4-Methoxy-phenyl)-9,11-diox...)
Show SMILES COc1ccc(cc1)N1C(=O)[C@@H]2[C@@H]([C@@H]3N(C=Cc4ccccc34)[C@@H]2C(=O)Nc2ccccc2)C1=O
Show InChI InChI=1S/C28H23N3O4/c1-35-20-13-11-19(12-14-20)31-27(33)22-23(28(31)34)25(26(32)29-18-8-3-2-4-9-18)30-16-15-17-7-5-6-10-21(17)24(22)30/h2-16,22-25H,1H3,(H,29,32)/t22-,23+,24+,25-/m0/s1
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n/an/a 1.24E+4n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay




PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2930RSV
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (human))
BDBM93612
PNG
(2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-keto-ethy...)
Show SMILES O=C(Cn1nc(Cc2ccncc2)c2ccccc2c1=O)N1CCc2ccccc2C1
Show InChI InChI=1S/C25H22N4O2/c30-24(28-14-11-19-5-1-2-6-20(19)16-28)17-29-25(31)22-8-4-3-7-21(22)23(27-29)15-18-9-12-26-13-10-18/h1-10,12-13H,11,14-17H2
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n/an/a 1.33E+4n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay




PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2930RSV
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (human))
BDBM93675
PNG
(MLS002608730 | N-(6-methoxy-4-methyl-8-quinolinyl)...)
Show SMILES COc1cc(NCCCNC(C)C)c2nccc(C)c2c1
Show InChI InChI=1S/C17H25N3O/c1-12(2)18-7-5-8-19-16-11-14(21-4)10-15-13(3)6-9-20-17(15)16/h6,9-12,18-19H,5,7-8H2,1-4H3
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n/an/a 1.38E+4n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay




PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2930RSV
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (human))
BDBM71503
PNG
(({[4-(dimethylamino)anilino]carbonyl}amino)(4-meth...)
Show SMILES CN(C)c1ccc(NC(=O)NS(=O)(=O)c2ccc(C)cc2)cc1
Show InChI InChI=1S/C16H19N3O3S/c1-12-4-10-15(11-5-12)23(21,22)18-16(20)17-13-6-8-14(9-7-13)19(2)3/h4-11H,1-3H3,(H2,17,18,20)
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n/an/a 1.81E+4n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay




PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2930RSV
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (human))
BDBM55755
PNG
(MLS000678325 | N'-(2,6-dimorpholin-4-ylpyrimidin-4...)
Show SMILES [O-][N+](=O)c1ccc(cc1)C(=O)NNc1cc(nc(n1)N1CCOCC1)N1CCOCC1
Show InChI InChI=1S/C19H23N7O5/c27-18(14-1-3-15(4-2-14)26(28)29)23-22-16-13-17(24-5-9-30-10-6-24)21-19(20-16)25-7-11-31-12-8-25/h1-4,13H,5-12H2,(H,23,27)(H,20,21,22)
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n/an/a 2.09E+4n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay




PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2930RSV
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (human))
BDBM50253797
PNG
(CHEMBL460366 | Ethyl 5-Amino-3-(4-methoxyphenyl)-4...)
Show SMILES CCOC(=O)c1nn(-c2ccc(OC)cc2)c(=O)c2c(N)scc12
Show InChI InChI=1S/C16H15N3O4S/c1-3-23-16(21)13-11-8-24-14(17)12(11)15(20)19(18-13)9-4-6-10(22-2)7-5-9/h4-8H,3,17H2,1-2H3
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n/an/a 2.30E+4n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay




PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2930RSV
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (human))
BDBM87685
PNG
(MLS000088204 | N-(6-methoxy-4H-indeno[1,2-d][1,3]t...)
Show SMILES COc1ccc-2c(Cc3sc(NC(C)=O)nc-23)c1
Show InChI InChI=1S/C13H12N2O2S/c1-7(16)14-13-15-12-10-4-3-9(17-2)5-8(10)6-11(12)18-13/h3-5H,6H2,1-2H3,(H,14,15,16)
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n/an/a 2.39E+4n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay




PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2930RSV
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (human))
BDBM93690
PNG
(1-(1,3-benzothiazol-2-yl)-2-phenyl-ethanone | 1-(1...)
Show SMILES O=C(Cc1ccccc1)c1nc2ccccc2s1
Show InChI InChI=1S/C15H11NOS/c17-13(10-11-6-2-1-3-7-11)15-16-12-8-4-5-9-14(12)18-15/h1-9H,10H2
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n/an/a 2.50E+4n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay




PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2930RSV
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (human))
BDBM93576
PNG
(MLS000677451 | N-(6-methoxy-4H-indeno[1,2-d][1,3]t...)
Show SMILES COc1ccc-2c(Cc3sc(NC(=O)c4cccnc4)nc-23)c1
Show InChI InChI=1S/C17H13N3O2S/c1-22-12-4-5-13-11(7-12)8-14-15(13)19-17(23-14)20-16(21)10-3-2-6-18-9-10/h2-7,9H,8H2,1H3,(H,19,20,21)
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n/an/a 2.92E+4n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay




PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2930RSV
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (human))
BDBM93649
PNG
(MLS000051048 | N-[2-(3,4-dihydro-1H-isoquinolin-2-...)
Show SMILES COc1ccc(OC)c(c1)S(=O)(=O)N(C)CC(=O)N1CCc2ccccc2C1
Show InChI InChI=1S/C20H24N2O5S/c1-21(28(24,25)19-12-17(26-2)8-9-18(19)27-3)14-20(23)22-11-10-15-6-4-5-7-16(15)13-22/h4-9,12H,10-11,13-14H2,1-3H3
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n/an/a 3.08E+4n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay




PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2930RSV
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (human))
BDBM93644
PNG
(2-{[5-(3-methoxyphenyl)isoxazol-3-yl]carbonyl}-1,2...)
Show SMILES COc1cccc(c1)-c1cc(no1)C(=O)N1CCc2ccccc2C1
Show InChI InChI=1S/C20H18N2O3/c1-24-17-8-4-7-15(11-17)19-12-18(21-25-19)20(23)22-10-9-14-5-2-3-6-16(14)13-22/h2-8,11-12H,9-10,13H2,1H3
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n/an/a 3.20E+4n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay




PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2930RSV
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (human))
BDBM93586
PNG
(6-(2-ethoxyethoxy)-N-(phenylmethyl)-1-propan-2-yl-...)
Show SMILES CCOCCOc1cc(NCc2ccccc2)c2ncn(C(C)C)c2c1
Show InChI InChI=1S/C21H27N3O2/c1-4-25-10-11-26-18-12-19(22-14-17-8-6-5-7-9-17)21-20(13-18)24(15-23-21)16(2)3/h5-9,12-13,15-16,22H,4,10-11,14H2,1-3H3
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n/an/a 4.55E+4n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay




PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2930RSV
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (human))
BDBM93652
PNG
(2-[3-isopropyl-7-[(3-methylbenzyl)amino]benzimidaz...)
Show SMILES CCC(CO)Oc1cc(NCc2cccc(C)c2)c2ncn(C(C)C)c2c1
Show InChI InChI=1S/C22H29N3O2/c1-5-18(13-26)27-19-10-20(23-12-17-8-6-7-16(4)9-17)22-21(11-19)25(14-24-22)15(2)3/h6-11,14-15,18,23,26H,5,12-13H2,1-4H3
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n/an/a 4.66E+4n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay




PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2930RSV
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (human))
BDBM93666
PNG
(1-(3,4-Dihydro-1H-isoquinolin-2-yl)-2-[5-(4-methox...)
Show SMILES COc1ccc(Cc2nnc(SCC(=O)N3CCc4ccccc4C3)o2)cc1
Show InChI InChI=1S/C21H21N3O3S/c1-26-18-8-6-15(7-9-18)12-19-22-23-21(27-19)28-14-20(25)24-11-10-16-4-2-3-5-17(16)13-24/h2-9H,10-14H2,1H3
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n/an/a 4.81E+4n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay




PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2930RSV
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (human))
BDBM93691
PNG
(1-[2-(5-nitro-2-thienyl)-5-phenyl-2H-1,3,4-oxadiaz...)
Show SMILES CC(=O)N1N=C(OC1c1ccc(s1)[N+]([O-])=O)c1ccccc1
Show InChI InChI=1S/C14H11N3O4S/c1-9(18)16-14(11-7-8-12(22-11)17(19)20)21-13(15-16)10-5-3-2-4-6-10/h2-8,14H,1H3
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n/an/a 4.83E+4n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay




PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2930RSV
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (human))
BDBM93678
PNG
(1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-[4-(phenylsu...)
Show SMILES O=C(CCC(=O)N1CCc2ccccc2C1)N1CCN(CC1)S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C23H27N3O4S/c27-22(10-11-23(28)25-13-12-19-6-4-5-7-20(19)18-25)24-14-16-26(17-15-24)31(29,30)21-8-2-1-3-9-21/h1-9H,10-18H2
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n/an/a 5.00E+4n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay




PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2930RSV
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (human))
BDBM34893
PNG
(6-N-(benzylideneamino)-2-N,2-N,4-N,4-N-tetramethyl...)
Show SMILES CN(C)c1cc(N=NCc2ccccc2)nc(n1)N(C)C
Show InChI InChI=1S/C15H20N6/c1-20(2)14-10-13(17-15(18-14)21(3)4)19-16-11-12-8-6-5-7-9-12/h5-10H,11H2,1-4H3
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n/an/a 5.07E+4n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay




PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2930RSV
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (human))
BDBM56070
PNG
(3,3,3-trifluoro-2-hydroxy-2-(5-keto-3-methyl-1-phe...)
Show SMILES COC(=O)C(O)(c1c(C)[nH]n(-c2ccccc2)c1=O)C(F)(F)F
Show InChI InChI=1S/C14H13F3N2O4/c1-8-10(13(22,12(21)23-2)14(15,16)17)11(20)19(18-8)9-6-4-3-5-7-9/h3-7,18,22H,1-2H3
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n/an/a 6.89E+4n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay




PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2930RSV
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (human))
BDBM93686
PNG
((4E)-2-benzyl-4-[(2-phenylethylamino)methylidene]i...)
Show SMILES O=C1N(Cc2ccccc2)C(=O)c2ccccc2C1=CNCCc1ccccc1
Show InChI InChI=1S/C25H22N2O2/c28-24-22-14-8-7-13-21(22)23(17-26-16-15-19-9-3-1-4-10-19)25(29)27(24)18-20-11-5-2-6-12-20/h1-14,17,26H,15-16,18H2
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n/an/a 8.32E+4n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay




PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2930RSV
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (human))
BDBM76793
PNG
(5-nitro-2-thiophenecarboxylic acid [2-(benzoylhydr...)
Show SMILES [O-][N+](=O)c1ccc(s1)C(=O)OCC(=O)NNC(=O)c1ccccc1
Show InChI InChI=1S/C14H11N3O6S/c18-11(15-16-13(19)9-4-2-1-3-5-9)8-23-14(20)10-6-7-12(24-10)17(21)22/h1-7H,8H2,(H,15,18)(H,16,19)
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n/an/a 8.46E+4n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay




PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2930RSV
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (human))
BDBM93577
PNG
(2-methyl-5-(4-morpholinylsulfonyl)benzoic acid [2-...)
Show SMILES Cc1ccc(cc1C(=O)OCC(=O)N1CCc2ccccc2C1)S(=O)(=O)N1CCOCC1
Show InChI InChI=1S/C23H26N2O6S/c1-17-6-7-20(32(28,29)25-10-12-30-13-11-25)14-21(17)23(27)31-16-22(26)24-9-8-18-4-2-3-5-19(18)15-24/h2-7,14H,8-13,15-16H2,1H3
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n/an/a 9.27E+4n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay




PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2930RSV
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (human))
BDBM34906
PNG
(5-amino-3-(2-methylphenyl)-4-oxo-1-thieno[3,4-d]py...)
Show SMILES CCOC(=O)c1nn(-c2ccccc2C)c(=O)c2c(N)scc12
Show InChI InChI=1S/C16H15N3O3S/c1-3-22-16(21)13-10-8-23-14(17)12(10)15(20)19(18-13)11-7-5-4-6-9(11)2/h4-8H,3,17H2,1-2H3
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n/an/a 9.33E+4n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay




PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2930RSV
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (human))
BDBM93646
PNG
(5-nitro-2-furancarboxylic acid [2-[(4-fluorophenyl...)
Show SMILES [O-][N+](=O)c1ccc(o1)C(=O)OCC(=O)NCc1ccc(F)cc1
Show InChI InChI=1S/C14H11FN2O6/c15-10-3-1-9(2-4-10)7-16-12(18)8-22-14(19)11-5-6-13(23-11)17(20)21/h1-6H,7-8H2,(H,16,18)
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n/an/a 9.97E+4n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay




PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2930RSV
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (human))
BDBM61195
PNG
(MLS000765857 | N'-(2,6-dipyrrolidin-1-ylpyrimidin-...)
Show SMILES [O-][N+](=O)c1ccc(cc1)C(=O)NNc1cc(nc(n1)N1CCCC1)N1CCCC1
Show InChI InChI=1S/C19H23N7O3/c27-18(14-5-7-15(8-6-14)26(28)29)23-22-16-13-17(24-9-1-2-10-24)21-19(20-16)25-11-3-4-12-25/h5-8,13H,1-4,9-12H2,(H,23,27)(H,20,21,22)
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n/an/a>1.00E+5n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay




PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2930RSV
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (human))
BDBM71105
PNG
(2-[2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]ethyl]-...)
Show SMILES COc1ccc(cc1)-c1csc(CCn2[nH]c(C)cc2=O)n1
Show InChI InChI=1S/C16H17N3O2S/c1-11-9-16(20)19(18-11)8-7-15-17-14(10-22-15)12-3-5-13(21-2)6-4-12/h3-6,9-10,18H,7-8H2,1-2H3
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n/an/a>1.00E+5n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay




PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2930RSV
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (human))
BDBM93630
PNG
(2-(1'-keto-5'-methyl-spiro[1-pyrazoline-3,2'-indan...)
Show SMILES COC(=O)c1ccc(C)cc1C1CN=NC11Cc2cc(C)ccc2C1=O
Show InChI InChI=1S/C21H20N2O3/c1-12-4-6-15-14(8-12)10-21(19(15)24)18(11-22-23-21)17-9-13(2)5-7-16(17)20(25)26-3/h4-9,18H,10-11H2,1-3H3
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n/an/a>1.00E+5n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay




PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2930RSV
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (human))
BDBM93685
PNG
(5-nitro-2-furancarboxylic acid [2-oxo-2-[2-(4-sulf...)
Show SMILES NS(=O)(=O)c1ccc(CCNC(=O)COC(=O)c2ccc(o2)[N+]([O-])=O)cc1
Show InChI InChI=1S/C15H15N3O8S/c16-27(23,24)11-3-1-10(2-4-11)7-8-17-13(19)9-25-15(20)12-5-6-14(26-12)18(21)22/h1-6H,7-9H2,(H,17,19)(H2,16,23,24)
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n/an/a>1.00E+5n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay




PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2930RSV
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (human))
BDBM93616
PNG
(1-[4-[[1-[2-(4-hydroxyphenyl)-2-keto-ethyl]triazol...)
Show SMILES CCC(=O)c1ccc(OCc2cn(CC(=O)c3ccc(O)cc3)nn2)cc1
Show InChI InChI=1S/C20H19N3O4/c1-2-19(25)14-5-9-18(10-6-14)27-13-16-11-23(22-21-16)12-20(26)15-3-7-17(24)8-4-15/h3-11,24H,2,12-13H2,1H3
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n/an/a>1.00E+5n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay




PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2930RSV
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (human))
BDBM93593
PNG
(4-(benzenesulfonyl)-5-methyl-2-phenyl-1H-pyrazol-3...)
Show SMILES Cc1[nH]n(-c2ccccc2)c(=O)c1S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C16H14N2O3S/c1-12-15(22(20,21)14-10-6-3-7-11-14)16(19)18(17-12)13-8-4-2-5-9-13/h2-11,17H,1H3
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Burnham Center for Chemical Genomics

Curated by PubChem BioAssay




PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2930RSV
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (human))
BDBM33797
PNG
(MLS000727576 | N-[4-(dimethylamino)phenyl]-4-[(4-n...)
Show SMILES CN(C)c1ccc(NC(=O)c2ccc(Cn3cc(cn3)[N+]([O-])=O)cc2)cc1
Show InChI InChI=1S/C19H19N5O3/c1-22(2)17-9-7-16(8-10-17)21-19(25)15-5-3-14(4-6-15)12-23-13-18(11-20-23)24(26)27/h3-11,13H,12H2,1-2H3,(H,21,25)
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Burnham Center for Chemical Genomics

Curated by PubChem BioAssay




PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2930RSV
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (human))
BDBM83920
PNG
(MLS000710056 | N'-(2,6-dipiperidinopyrimidin-4-yl)...)
Show SMILES O=C(CCc1ccccc1)NNc1cc(nc(n1)N1CCCCC1)N1CCCCC1
Show InChI InChI=1S/C23H32N6O/c30-22(13-12-19-10-4-1-5-11-19)27-26-20-18-21(28-14-6-2-7-15-28)25-23(24-20)29-16-8-3-9-17-29/h1,4-5,10-11,18H,2-3,6-9,12-17H2,(H,27,30)(H,24,25,26)
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Burnham Center for Chemical Genomics

Curated by PubChem BioAssay




PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2930RSV
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (human))
BDBM93684
PNG
(1-[(2,6-dimorpholin-4-ylpyrimidin-4-yl)amino]-3-(4...)
Show SMILES COc1ccc(NC(=O)NNc2cc(nc(n2)N2CCOCC2)N2CCOCC2)cc1
Show InChI InChI=1S/C20H27N7O4/c1-29-16-4-2-15(3-5-16)21-20(28)25-24-17-14-18(26-6-10-30-11-7-26)23-19(22-17)27-8-12-31-13-9-27/h2-5,14H,6-13H2,1H3,(H2,21,25,28)(H,22,23,24)
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Burnham Center for Chemical Genomics

Curated by PubChem BioAssay




PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2930RSV
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (human))
BDBM83904
PNG
(4-tert-Butyl-benzoic acid N'-(2,6-di-piperidin...)
Show SMILES CC(C)(C)c1ccc(cc1)C(=O)NNc1cc(nc(n1)N1CCCCC1)N1CCCCC1
Show InChI InChI=1S/C25H36N6O/c1-25(2,3)20-12-10-19(11-13-20)23(32)29-28-21-18-22(30-14-6-4-7-15-30)27-24(26-21)31-16-8-5-9-17-31/h10-13,18H,4-9,14-17H2,1-3H3,(H,29,32)(H,26,27,28)
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Burnham Center for Chemical Genomics

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PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2930RSV
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (human))
BDBM93699
PNG
(5-nitro-2-thiophenecarboxylic acid [2-oxo-2-(1-phe...)
Show SMILES CC(NC(=O)COC(=O)c1ccc(s1)[N+]([O-])=O)c1ccccc1
Show InChI InChI=1S/C15H14N2O5S/c1-10(11-5-3-2-4-6-11)16-13(18)9-22-15(19)12-7-8-14(23-12)17(20)21/h2-8,10H,9H2,1H3,(H,16,18)
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Burnham Center for Chemical Genomics

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PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2930RSV
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (human))
BDBM76763
PNG
(5-nitro-2-thiophenecarboxylic acid [2-oxo-2-(2-phe...)
Show SMILES [O-][N+](=O)c1ccc(s1)C(=O)OCC(=O)NCCc1ccccc1
Show InChI InChI=1S/C15H14N2O5S/c18-13(16-9-8-11-4-2-1-3-5-11)10-22-15(19)12-6-7-14(23-12)17(20)21/h1-7H,8-10H2,(H,16,18)
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PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2930RSV
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (human))
BDBM93683
PNG
(3-[4-(diethylamino)anilino]-1-[2-(4-methoxyphenyl)...)
Show SMILES CCN(CC)c1ccc(NC2CC(=O)N(CCc3ccc(OC)cc3)C2=O)cc1
Show InChI InChI=1S/C23H29N3O3/c1-4-25(5-2)19-10-8-18(9-11-19)24-21-16-22(27)26(23(21)28)15-14-17-6-12-20(29-3)13-7-17/h6-13,21,24H,4-5,14-16H2,1-3H3
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Burnham Center for Chemical Genomics

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PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2930RSV
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (human))
BDBM93582
PNG
(5-(4-morpholinyl)-2-(4-nitrophenyl)-4H-pyrazol-3-o...)
Show SMILES Oc1cc([n-]n1-c1ccc(cc1)[N+]([O-])=O)=[N+]1CCOCC1
Show InChI InChI=1S/C13H14N4O4/c18-13-9-12(15-5-7-21-8-6-15)14-16(13)10-1-3-11(4-2-10)17(19)20/h1-4,9H,5-8H2,(H,14,18)
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Burnham Center for Chemical Genomics

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PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2930RSV
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (human))
BDBM93606
PNG
(5-[3-(1-piperidinyl)propyl]-10,11-dihydro-5H-diben...)
Show SMILES N#CC1(CCCN2CCCCC2)c2ccccc2CCc2ccccc12
Show InChI InChI=1S/C24H28N2/c25-19-24(15-8-18-26-16-6-1-7-17-26)22-11-4-2-9-20(22)13-14-21-10-3-5-12-23(21)24/h2-5,9-12H,1,6-8,13-18H2
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Burnham Center for Chemical Genomics

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PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2930RSV
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (human))
BDBM50334341
PNG
(CHEMBL1277150 | N-benzyl-6-butoxy-1-isopropyl-1H-b...)
Show SMILES CCCCOc1cc(NCc2ccccc2)c2ncn(C(C)C)c2c1
Show InChI InChI=1S/C21H27N3O/c1-4-5-11-25-18-12-19(22-14-17-9-7-6-8-10-17)21-20(13-18)24(15-23-21)16(2)3/h6-10,12-13,15-16,22H,4-5,11,14H2,1-3H3
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Burnham Center for Chemical Genomics

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PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2930RSV
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%