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Compile Data Set for Download or QSAR

Found 2232 hits Enz. Inhib. hit(s) with Target = 'Caspase-3'   
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))
BDBM10537
PNG
((3S)-5-(benzylsulfanyl)-3-[(2S)-2-[(2R)-2-hydroxy-...)
Show SMILES CC(C)[C@H](NC(=O)[C@H](O)c1ccccc1)C(=O)N[C@@H](CC(O)=O)C(=O)CSCc1ccccc1
Show InChI InChI=1S/C25H30N2O6S/c1-16(2)22(27-25(33)23(31)18-11-7-4-8-12-18)24(32)26-19(13-21(29)30)20(28)15-34-14-17-9-5-3-6-10-17/h3-12,16,19,22-23,31H,13-15H2,1-2H3,(H,26,32)(H,27,33)(H,29,30)/t19-,22-,23+/m0/s1
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n/an/a 41n/an/an/an/a7.037



Merck Frosst Canada & Co.



Assay Description
The substrate peptides terminating in AMC are processed by caspases with or without inhibitors, and the accumulation of AMC was assessed with a Cytof...


Bioorg Med Chem Lett 15: 3886-90 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.116
BindingDB Entry DOI: 10.7270/Q2959FS7
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (human))
BDBM10527
PNG
((3S)-5-(benzylsulfanyl)-3-[(2S)-2-[1-(5-bromo-2-me...)
Show SMILES COc1ccc(Br)cc1CC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)CSCc1ccccc1
Show InChI InChI=1S/C26H31BrN2O6S/c1-16(2)25(29-23(31)12-18-11-19(27)9-10-22(18)35-3)26(34)28-20(13-24(32)33)21(30)15-36-14-17-7-5-4-6-8-17/h4-11,16,20,25H,12-15H2,1-3H3,(H,28,34)(H,29,31)(H,32,33)/t20-,25-/m0/s1
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n/an/a 60n/an/an/an/a7.037



Merck Frosst Canada & Co.



Assay Description
The substrate peptides terminating in AMC are processed by caspases with or without inhibitors, and the accumulation of AMC was assessed with a Cytof...


Bioorg Med Chem Lett 14: 805-8 (2004)


Article DOI: 10.1016/j.bmcl.2003.10.064
BindingDB Entry DOI: 10.7270/Q20P0X88
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (human))
BDBM10539
PNG
((3S)-5-(benzylsulfanyl)-3-[(2S)-2-[(2R)-2-hydroxy-...)
Show SMILES CC(C)[C@@H](O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)CSCc1ccccc1
Show InChI InChI=1S/C22H32N2O6S/c1-13(2)19(24-22(30)20(28)14(3)4)21(29)23-16(10-18(26)27)17(25)12-31-11-15-8-6-5-7-9-15/h5-9,13-14,16,19-20,28H,10-12H2,1-4H3,(H,23,29)(H,24,30)(H,26,27)/t16-,19-,20+/m0/s1
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n/an/a 330n/an/an/an/a7.037



Merck Frosst Canada & Co.



Assay Description
The substrate peptides terminating in AMC are processed by caspases with or without inhibitors, and the accumulation of AMC was assessed with a Cytof...


Bioorg Med Chem Lett 15: 3886-90 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.116
BindingDB Entry DOI: 10.7270/Q2959FS7
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (human))
BDBM10540
PNG
((3S)-5-(benzylsulfanyl)-3-[(2S)-2-[(2S)-2-hydroxy-...)
Show SMILES CC(C)[C@H](O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)CSCc1ccccc1
Show InChI InChI=1S/C22H32N2O6S/c1-13(2)19(24-22(30)20(28)14(3)4)21(29)23-16(10-18(26)27)17(25)12-31-11-15-8-6-5-7-9-15/h5-9,13-14,16,19-20,28H,10-12H2,1-4H3,(H,23,29)(H,24,30)(H,26,27)/t16-,19-,20-/m0/s1
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n/an/a 118n/an/an/an/a7.037



Merck Frosst Canada & Co.



Assay Description
The substrate peptides terminating in AMC are processed by caspases with or without inhibitors, and the accumulation of AMC was assessed with a Cytof...


Bioorg Med Chem Lett 15: 3886-90 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.116
BindingDB Entry DOI: 10.7270/Q2959FS7
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (human))
BDBM10541
PNG
((3S)-5-(benzylsulfanyl)-3-[(2S)-2-[(2S)-2-methoxy-...)
Show SMILES CO[C@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)CSCc1ccccc1)c1ccccc1
Show InChI InChI=1S/C26H32N2O6S/c1-17(2)23(28-26(33)24(34-3)19-12-8-5-9-13-19)25(32)27-20(14-22(30)31)21(29)16-35-15-18-10-6-4-7-11-18/h4-13,17,20,23-24H,14-16H2,1-3H3,(H,27,32)(H,28,33)(H,30,31)/t20-,23-,24-/m0/s1
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n/an/a 425n/an/an/an/a7.037



Merck Frosst Canada & Co.



Assay Description
The substrate peptides terminating in AMC are processed by caspases with or without inhibitors, and the accumulation of AMC was assessed with a Cytof...


Bioorg Med Chem Lett 15: 3886-90 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.116
BindingDB Entry DOI: 10.7270/Q2959FS7
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (human))
BDBM10246
PNG
((4S)-4-{[(1S)-1-{[(2S)-1-carboxy-3-oxopropan-2-yl]...)
Show SMILES CC(C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(O)=O)NC(C)=O)C(=O)N[C@@H](CC(O)=O)C=O
Show InChI InChI=1S/C20H30N4O11/c1-9(2)17(20(35)22-11(8-25)6-15(29)30)24-18(33)12(4-5-14(27)28)23-19(34)13(7-16(31)32)21-10(3)26/h8-9,11-13,17H,4-7H2,1-3H3,(H,21,26)(H,22,35)(H,23,34)(H,24,33)(H,27,28)(H,29,30)(H,31,32)/t11-,12-,13-,17-/m0/s1
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PubMed
n/an/a 27n/an/an/an/a7.037



Merck Frosst Canada & Co.



Assay Description
The substrate peptides terminating in AMC are processed by caspases with or without inhibitors, and the accumulation of AMC was assessed with a Cytof...


Bioorg Med Chem Lett 13: 2137-40 (2003)


Article DOI: 10.1016/s0960-894x(03)00390-1
BindingDB Entry DOI: 10.7270/Q25D8Q2X
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (human))
BDBM10557
PNG
((3S)-4-oxo-3-(phenylformamido)butanoic acid | aspa...)
Show SMILES OC(=O)C[C@H](NC(=O)c1ccccc1)C=O
Show InChI InChI=1S/C11H11NO4/c13-7-9(6-10(14)15)12-11(16)8-4-2-1-3-5-8/h1-5,7,9H,6H2,(H,12,16)(H,14,15)/t9-/m0/s1
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n/an/a 2.30E+4n/an/an/an/a7.037



Merck Frosst Canada & Co.



Assay Description
The substrate peptides terminating in AMC are processed by caspases with or without inhibitors, and the accumulation of AMC was assessed with a Cytof...


Bioorg Med Chem Lett 13: 2137-40 (2003)


Article DOI: 10.1016/s0960-894x(03)00390-1
BindingDB Entry DOI: 10.7270/Q25D8Q2X
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (human))
BDBM10558
PNG
((3S)-4-oxo-3-(pyridin-2-ylformamido)butanoic acid ...)
Show SMILES OC(=O)C[C@H](NC(=O)c1ccccn1)C=O
Show InChI InChI=1S/C10H10N2O4/c13-6-7(5-9(14)15)12-10(16)8-3-1-2-4-11-8/h1-4,6-7H,5H2,(H,12,16)(H,14,15)/t7-/m0/s1
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n/an/a 5.50E+4n/an/an/an/a7.037



Merck Frosst Canada & Co.



Assay Description
The substrate peptides terminating in AMC are processed by caspases with or without inhibitors, and the accumulation of AMC was assessed with a Cytof...


Bioorg Med Chem Lett 13: 2137-40 (2003)


Article DOI: 10.1016/s0960-894x(03)00390-1
BindingDB Entry DOI: 10.7270/Q25D8Q2X
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (human))
BDBM10559
PNG
((3S)-4-oxo-3-(pyridin-3-ylformamido)butanoic acid ...)
Show SMILES OC(=O)C[C@H](NC(=O)c1cccnc1)C=O
Show InChI InChI=1S/C10H10N2O4/c13-6-8(4-9(14)15)12-10(16)7-2-1-3-11-5-7/h1-3,5-6,8H,4H2,(H,12,16)(H,14,15)/t8-/m0/s1
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n/an/a 1.00E+4n/an/an/an/a7.037



Merck Frosst Canada & Co.



Assay Description
The substrate peptides terminating in AMC are processed by caspases with or without inhibitors, and the accumulation of AMC was assessed with a Cytof...


Bioorg Med Chem Lett 13: 2137-40 (2003)


Article DOI: 10.1016/s0960-894x(03)00390-1
BindingDB Entry DOI: 10.7270/Q25D8Q2X
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (human))
BDBM10560
PNG
((3S)-4-oxo-3-(pyridin-4-ylformamido)butanoic acid ...)
Show SMILES OC(=O)C[C@H](NC(=O)c1ccncc1)C=O
Show InChI InChI=1S/C10H10N2O4/c13-6-8(5-9(14)15)12-10(16)7-1-3-11-4-2-7/h1-4,6,8H,5H2,(H,12,16)(H,14,15)/t8-/m0/s1
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n/an/a>2.00E+5n/an/an/an/a7.037



Merck Frosst Canada & Co.



Assay Description
The substrate peptides terminating in AMC are processed by caspases with or without inhibitors, and the accumulation of AMC was assessed with a Cytof...


Bioorg Med Chem Lett 13: 2137-40 (2003)


Article DOI: 10.1016/s0960-894x(03)00390-1
BindingDB Entry DOI: 10.7270/Q25D8Q2X
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (human))
BDBM10561
PNG
((3S)-3-[(5-bromopyridin-3-yl)formamido]-4-oxobutan...)
Show SMILES OC(=O)C[C@H](NC(=O)c1cncc(Br)c1)C=O
Show InChI InChI=1S/C10H9BrN2O4/c11-7-1-6(3-12-4-7)10(17)13-8(5-14)2-9(15)16/h1,3-5,8H,2H2,(H,13,17)(H,15,16)/t8-/m0/s1
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PubMed
n/an/a 6.00E+3n/an/an/an/a7.037



Merck Frosst Canada & Co.



Assay Description
The substrate peptides terminating in AMC are processed by caspases with or without inhibitors, and the accumulation of AMC was assessed with a Cytof...


Bioorg Med Chem Lett 13: 2137-40 (2003)


Article DOI: 10.1016/s0960-894x(03)00390-1
BindingDB Entry DOI: 10.7270/Q25D8Q2X
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Caspase-3


(Homo sapiens (human))
BDBM10562
PNG
((3S)-3-[(5-bromopyridin-3-yl)formamido]-4-oxo-5-ph...)
Show SMILES OC(=O)C[C@H](NC(=O)c1cncc(Br)c1)C(=O)Cc1ccccc1
Show InChI InChI=1S/C17H15BrN2O4/c18-13-7-12(9-19-10-13)17(24)20-14(8-16(22)23)15(21)6-11-4-2-1-3-5-11/h1-5,7,9-10,14H,6,8H2,(H,20,24)(H,22,23)/t14-/m0/s1
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n/an/a 6.37E+4n/an/an/an/a7.037



Merck Frosst Canada & Co.



Assay Description
The substrate peptides terminating in AMC are processed by caspases with or without inhibitors, and the accumulation of AMC was assessed with a Cytof...


Bioorg Med Chem Lett 13: 2137-40 (2003)


Article DOI: 10.1016/s0960-894x(03)00390-1
BindingDB Entry DOI: 10.7270/Q25D8Q2X
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (human))
BDBM10563
PNG
((3S)-3-[(5-bromopyridin-3-yl)formamido]-4-oxo-7-ph...)
Show SMILES OC(=O)C[C@H](NC(=O)c1cncc(Br)c1)C(=O)CCCc1ccccc1
Show InChI InChI=1S/C19H19BrN2O4/c20-15-9-14(11-21-12-15)19(26)22-16(10-18(24)25)17(23)8-4-7-13-5-2-1-3-6-13/h1-3,5-6,9,11-12,16H,4,7-8,10H2,(H,22,26)(H,24,25)/t16-/m0/s1
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n/an/a 1.37E+4n/an/an/an/a7.037



Merck Frosst Canada & Co.



Assay Description
The substrate peptides terminating in AMC are processed by caspases with or without inhibitors, and the accumulation of AMC was assessed with a Cytof...


Bioorg Med Chem Lett 13: 2137-40 (2003)


Article DOI: 10.1016/s0960-894x(03)00390-1
BindingDB Entry DOI: 10.7270/Q25D8Q2X
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (human))
BDBM10564
PNG
((3S)-3-[(5-bromopyridin-3-yl)formamido]-4-oxo-9-ph...)
Show SMILES OC(=O)C[C@H](NC(=O)c1cncc(Br)c1)C(=O)CCCCCc1ccccc1
Show InChI InChI=1S/C21H23BrN2O4/c22-17-11-16(13-23-14-17)21(28)24-18(12-20(26)27)19(25)10-6-2-5-9-15-7-3-1-4-8-15/h1,3-4,7-8,11,13-14,18H,2,5-6,9-10,12H2,(H,24,28)(H,26,27)/t18-/m0/s1
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n/an/a 9.69E+4n/an/an/an/a7.037



Merck Frosst Canada & Co.



Assay Description
The substrate peptides terminating in AMC are processed by caspases with or without inhibitors, and the accumulation of AMC was assessed with a Cytof...


Bioorg Med Chem Lett 13: 2137-40 (2003)


Article DOI: 10.1016/s0960-894x(03)00390-1
BindingDB Entry DOI: 10.7270/Q25D8Q2X
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (human))
BDBM10565
PNG
((3S)-3-[(5-bromopyridin-3-yl)formamido]-4-oxo-5-(p...)
Show SMILES OC(=O)C[C@H](NC(=O)c1cncc(Br)c1)C(=O)CSc1ccccc1
Show InChI InChI=1S/C17H15BrN2O4S/c18-12-6-11(8-19-9-12)17(24)20-14(7-16(22)23)15(21)10-25-13-4-2-1-3-5-13/h1-6,8-9,14H,7,10H2,(H,20,24)(H,22,23)/t14-/m0/s1
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n/an/a 1.17E+4n/an/an/an/a7.037



Merck Frosst Canada & Co.



Assay Description
The substrate peptides terminating in AMC are processed by caspases with or without inhibitors, and the accumulation of AMC was assessed with a Cytof...


Bioorg Med Chem Lett 13: 2137-40 (2003)


Article DOI: 10.1016/s0960-894x(03)00390-1
BindingDB Entry DOI: 10.7270/Q25D8Q2X
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (human))
BDBM10566
PNG
((3S)-5-(benzylsulfanyl)-3-[(5-bromopyridin-3-yl)fo...)
Show SMILES OC(=O)C[C@H](NC(=O)c1cncc(Br)c1)C(=O)CSCc1ccccc1
Show InChI InChI=1S/C18H17BrN2O4S/c19-14-6-13(8-20-9-14)18(25)21-15(7-17(23)24)16(22)11-26-10-12-4-2-1-3-5-12/h1-6,8-9,15H,7,10-11H2,(H,21,25)(H,23,24)/t15-/m0/s1
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n/an/a 1.10E+3n/an/an/an/a7.037



Merck Frosst Canada & Co.



Assay Description
The substrate peptides terminating in AMC are processed by caspases with or without inhibitors, and the accumulation of AMC was assessed with a Cytof...


Bioorg Med Chem Lett 13: 2137-40 (2003)


Article DOI: 10.1016/s0960-894x(03)00390-1
BindingDB Entry DOI: 10.7270/Q25D8Q2X
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (human))
BDBM10567
PNG
((3S)-3-[(5-bromopyridin-3-yl)formamido]-5-{[(4-flu...)
Show SMILES OC(=O)C[C@H](NC(=O)c1cncc(Br)c1)C(=O)CSCc1ccc(F)cc1
Show InChI InChI=1S/C18H16BrFN2O4S/c19-13-5-12(7-21-8-13)18(26)22-15(6-17(24)25)16(23)10-27-9-11-1-3-14(20)4-2-11/h1-5,7-8,15H,6,9-10H2,(H,22,26)(H,24,25)/t15-/m0/s1
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n/an/a 1.20E+3n/an/an/an/a7.037



Merck Frosst Canada & Co.



Assay Description
The substrate peptides terminating in AMC are processed by caspases with or without inhibitors, and the accumulation of AMC was assessed with a Cytof...


Bioorg Med Chem Lett 13: 2137-40 (2003)


Article DOI: 10.1016/s0960-894x(03)00390-1
BindingDB Entry DOI: 10.7270/Q25D8Q2X
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (human))
BDBM10568
PNG
((3S)-3-{[5-(diethylcarbamoyl)pyridin-3-yl]formamid...)
Show SMILES CCN(CC)C(=O)c1cncc(c1)C(=O)N[C@@H](CC(O)=O)C(=O)CSCc1ccc(F)cc1
Show InChI InChI=1S/C23H26FN3O5S/c1-3-27(4-2)23(32)17-9-16(11-25-12-17)22(31)26-19(10-21(29)30)20(28)14-33-13-15-5-7-18(24)8-6-15/h5-9,11-12,19H,3-4,10,13-14H2,1-2H3,(H,26,31)(H,29,30)/t19-/m0/s1
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n/an/a 620n/an/an/an/a7.037



Merck Frosst Canada & Co.



Assay Description
The substrate peptides terminating in AMC are processed by caspases with or without inhibitors, and the accumulation of AMC was assessed with a Cytof...


Bioorg Med Chem Lett 13: 2137-40 (2003)


Article DOI: 10.1016/s0960-894x(03)00390-1
BindingDB Entry DOI: 10.7270/Q25D8Q2X
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (human))
BDBM10569
PNG
((3S)-3-{[5-(dipropylcarbamoyl)pyridin-3-yl]formami...)
Show SMILES CCCN(CCC)C(=O)c1cncc(c1)C(=O)N[C@@H](CC(O)=O)C(=O)CSCc1ccc(F)cc1
Show InChI InChI=1S/C25H30FN3O5S/c1-3-9-29(10-4-2)25(34)19-11-18(13-27-14-19)24(33)28-21(12-23(31)32)22(30)16-35-15-17-5-7-20(26)8-6-17/h5-8,11,13-14,21H,3-4,9-10,12,15-16H2,1-2H3,(H,28,33)(H,31,32)/t21-/m0/s1
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n/an/a 410n/an/an/an/a7.037



Merck Frosst Canada & Co.



Assay Description
The substrate peptides terminating in AMC are processed by caspases with or without inhibitors, and the accumulation of AMC was assessed with a Cytof...


Bioorg Med Chem Lett 13: 2137-40 (2003)


Article DOI: 10.1016/s0960-894x(03)00390-1
BindingDB Entry DOI: 10.7270/Q25D8Q2X
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (human))
BDBM10669
PNG
((3S)-5-{[(2-chloro-6-fluorophenyl)methyl]sulfanyl}...)
Show SMILES CCOc1ccc(OCC(=O)OC)cc1CC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)CSCc1c(F)cccc1Cl
Show InChI InChI=1S/C30H36ClFN2O9S/c1-5-42-25-10-9-19(43-14-28(39)41-4)11-18(25)12-26(36)34-29(17(2)3)30(40)33-23(13-27(37)38)24(35)16-44-15-20-21(31)7-6-8-22(20)32/h6-11,17,23,29H,5,12-16H2,1-4H3,(H,33,40)(H,34,36)(H,37,38)/t23-,29-/m0/s1
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n/an/a 53n/an/an/an/a7.037



Merck Frosst Canada & Co.



Assay Description
The substrate peptides terminating in AMC are processed by caspases with or without inhibitors, and the accumulation of AMC was assessed with a Cytof...


Bioorg Med Chem Lett 14: 805-8 (2004)


Article DOI: 10.1016/j.bmcl.2003.10.064
BindingDB Entry DOI: 10.7270/Q20P0X88
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (human))
BDBM10670
PNG
((3S)-5-{[(2-chloro-6-fluorophenyl)methyl]sulfanyl}...)
Show SMILES CCOc1ccc(OCC(=O)OC(C)C)cc1CC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)CSCc1c(F)cccc1Cl
Show InChI InChI=1S/C32H40ClFN2O9S/c1-6-43-27-11-10-21(44-15-30(41)45-19(4)5)12-20(27)13-28(38)36-31(18(2)3)32(42)35-25(14-29(39)40)26(37)17-46-16-22-23(33)8-7-9-24(22)34/h7-12,18-19,25,31H,6,13-17H2,1-5H3,(H,35,42)(H,36,38)(H,39,40)/t25-,31-/m0/s1
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PubMed
n/an/a 94n/an/an/an/a7.037



Merck Frosst Canada & Co.



Assay Description
The substrate peptides terminating in AMC are processed by caspases with or without inhibitors, and the accumulation of AMC was assessed with a Cytof...


Bioorg Med Chem Lett 14: 805-8 (2004)


Article DOI: 10.1016/j.bmcl.2003.10.064
BindingDB Entry DOI: 10.7270/Q20P0X88
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (human))
BDBM10671
PNG
((3S)-3-[(2S)-2-{1-[5-(carboxymethoxy)-2-ethoxyphen...)
Show SMILES CCOc1ccc(OCC(O)=O)cc1CC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)CSCc1c(F)cccc1Cl
Show InChI InChI=1S/C29H34ClFN2O9S/c1-4-41-24-9-8-18(42-13-27(38)39)10-17(24)11-25(35)33-28(16(2)3)29(40)32-22(12-26(36)37)23(34)15-43-14-19-20(30)6-5-7-21(19)31/h5-10,16,22,28H,4,11-15H2,1-3H3,(H,32,40)(H,33,35)(H,36,37)(H,38,39)/t22-,28-/m0/s1
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n/an/a 5n/an/an/an/a7.037



Merck Frosst Canada & Co.



Assay Description
The substrate peptides terminating in AMC are processed by caspases with or without inhibitors, and the accumulation of AMC was assessed with a Cytof...


Bioorg Med Chem Lett 14: 805-8 (2004)


Article DOI: 10.1016/j.bmcl.2003.10.064
BindingDB Entry DOI: 10.7270/Q20P0X88
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (human))
BDBM10653
PNG
((3S)-5-[(2-CHLORO-6-FLUOROBENZYL)SULFANYL]-3-{[N-(...)
Show SMILES CCOc1ccc(\C=C\C(=O)OC)cc1CC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)CSCc1c(F)cccc1Cl
Show InChI InChI=1S/C31H36ClFN2O8S/c1-5-43-26-11-9-19(10-12-29(40)42-4)13-20(26)14-27(37)35-30(18(2)3)31(41)34-24(15-28(38)39)25(36)17-44-16-21-22(32)7-6-8-23(21)33/h6-13,18,24,30H,5,14-17H2,1-4H3,(H,34,41)(H,35,37)(H,38,39)/b12-10+/t24-,30-/m0/s1
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Article
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n/an/a 8n/an/an/an/a7.037



Merck Frosst Canada & Co.



Assay Description
The substrate peptides terminating in AMC are processed by caspases with or without inhibitors, and the accumulation of AMC was assessed with a Cytof...


Bioorg Med Chem Lett 14: 805-8 (2004)


Article DOI: 10.1016/j.bmcl.2003.10.064
BindingDB Entry DOI: 10.7270/Q20P0X88
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Caspase-3


(Homo sapiens (human))
BDBM10552
PNG
((3S)-5-(benzylsulfanyl)-3-[(2S)-2-[1-(5-acetyl-2-m...)
Show SMILES COc1ccc(cc1CC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)CSCc1ccccc1)C(C)=O
Show InChI InChI=1S/C28H34N2O7S/c1-17(2)27(30-25(33)13-21-12-20(18(3)31)10-11-24(21)37-4)28(36)29-22(14-26(34)35)23(32)16-38-15-19-8-6-5-7-9-19/h5-12,17,22,27H,13-16H2,1-4H3,(H,29,36)(H,30,33)(H,34,35)/t22-,27-/m0/s1
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n/an/a 10n/an/an/an/a7.037



Merck Frosst Canada & Co.



Assay Description
The substrate peptides terminating in AMC are processed by caspases with or without inhibitors, and the accumulation of AMC was assessed with a Cytof...


Bioorg Med Chem Lett 14: 805-8 (2004)


Article DOI: 10.1016/j.bmcl.2003.10.064
BindingDB Entry DOI: 10.7270/Q20P0X88
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (human))
BDBM10674
PNG
((3S)-5-{[(2-chloro-6-fluorophenyl)methyl]sulfanyl}...)
Show SMILES COc1ccc(cc1CC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)CSCc1c(F)cccc1Cl)S(C)(=O)=O
Show InChI InChI=1S/C27H32ClFN2O8S2/c1-15(2)26(31-24(33)11-16-10-17(41(4,37)38)8-9-23(16)39-3)27(36)30-21(12-25(34)35)22(32)14-40-13-18-19(28)6-5-7-20(18)29/h5-10,15,21,26H,11-14H2,1-4H3,(H,30,36)(H,31,33)(H,34,35)/t21-,26-/m0/s1
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n/an/a 5n/an/an/an/a7.037



Merck Frosst Canada & Co.



Assay Description
The substrate peptides terminating in AMC are processed by caspases with or without inhibitors, and the accumulation of AMC was assessed with a Cytof...


Bioorg Med Chem Lett 14: 805-8 (2004)


Article DOI: 10.1016/j.bmcl.2003.10.064
BindingDB Entry DOI: 10.7270/Q20P0X88
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (human))
BDBM10675
PNG
((3S)-3-[(2S)-2-[(2S)-2-[(3S)-3-formamido-3-(phenyl...)
Show SMILES CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(O)=O)NC(=O)c1ccccc1)C(=O)N[C@@H](CC(O)=O)C(=O)CCCc1ccccc1
Show InChI InChI=1S/C32H40N4O9/c1-19(2)28(32(45)34-23(17-26(38)39)25(37)16-10-13-21-11-6-4-7-12-21)36-29(42)20(3)33-31(44)24(18-27(40)41)35-30(43)22-14-8-5-9-15-22/h4-9,11-12,14-15,19-20,23-24,28H,10,13,16-18H2,1-3H3,(H,33,44)(H,34,45)(H,35,43)(H,36,42)(H,38,39)(H,40,41)/t20-,23-,24-,28-/m0/s1
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n/an/a 1.80n/an/an/an/a7.037



Merck Frosst Canada & Co.



Assay Description
The substrate peptides terminating in AMC are processed by caspases with or without inhibitors, and the accumulation of AMC was assessed with a Cytof...


Bioorg Med Chem Lett 14: 805-8 (2004)


Article DOI: 10.1016/j.bmcl.2003.10.064
BindingDB Entry DOI: 10.7270/Q20P0X88
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (human))
BDBM10246
PNG
((4S)-4-{[(1S)-1-{[(2S)-1-carboxy-3-oxopropan-2-yl]...)
Show SMILES CC(C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(O)=O)NC(C)=O)C(=O)N[C@@H](CC(O)=O)C=O
Show InChI InChI=1S/C20H30N4O11/c1-9(2)17(20(35)22-11(8-25)6-15(29)30)24-18(33)12(4-5-14(27)28)23-19(34)13(7-16(31)32)21-10(3)26/h8-9,11-13,17H,4-7H2,1-3H3,(H,21,26)(H,22,35)(H,23,34)(H,24,33)(H,27,28)(H,29,30)(H,31,32)/t11-,12-,13-,17-/m0/s1
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n/an/a 27n/an/an/an/a7.037



Merck Frosst Canada & Co.



Assay Description
The substrate peptides terminating in AMC are processed by caspases with or without inhibitors, and the accumulation of AMC was assessed with a Cytof...


Bioorg Med Chem Lett 14: 805-8 (2004)


Article DOI: 10.1016/j.bmcl.2003.10.064
BindingDB Entry DOI: 10.7270/Q20P0X88
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (human))
BDBM10527
PNG
((3S)-5-(benzylsulfanyl)-3-[(2S)-2-[1-(5-bromo-2-me...)
Show SMILES COc1ccc(Br)cc1CC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)CSCc1ccccc1
Show InChI InChI=1S/C26H31BrN2O6S/c1-16(2)25(29-23(31)12-18-11-19(27)9-10-22(18)35-3)26(34)28-20(13-24(32)33)21(30)15-36-14-17-7-5-4-6-8-17/h4-11,16,20,25H,12-15H2,1-3H3,(H,28,34)(H,29,31)(H,32,33)/t20-,25-/m0/s1
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n/an/a 18n/an/an/an/a7.037



Merck Frosst Canada & Co.



Assay Description
The substrate peptides terminating in AMC are processed by caspases with or without inhibitors, and the accumulation of AMC was assessed with a Cytof...


Bioorg Med Chem Lett 15: 3886-90 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.116
BindingDB Entry DOI: 10.7270/Q2959FS7
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (human))
BDBM10528
PNG
((3S)-5-(benzylsulfanyl)-3-[(2S)-2-[(2S)-2-(5-bromo...)
Show SMILES COc1ccc(Br)cc1[C@H](C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)CSCc1ccccc1
Show InChI InChI=1S/C27H33BrN2O6S/c1-16(2)25(30-26(34)17(3)20-12-19(28)10-11-23(20)36-4)27(35)29-21(13-24(32)33)22(31)15-37-14-18-8-6-5-7-9-18/h5-12,16-17,21,25H,13-15H2,1-4H3,(H,29,35)(H,30,34)(H,32,33)/t17-,21-,25-/m0/s1
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n/an/a 176n/an/an/an/a7.037



Merck Frosst Canada & Co.



Assay Description
The substrate peptides terminating in AMC are processed by caspases with or without inhibitors, and the accumulation of AMC was assessed with a Cytof...


Bioorg Med Chem Lett 15: 3886-90 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.116
BindingDB Entry DOI: 10.7270/Q2959FS7
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (human))
BDBM10529
PNG
((3S)-5-(benzylsulfanyl)-3-[(2S)-2-[(2S)-2-(5-bromo...)
Show SMILES CCC[C@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)CSCc1ccccc1)c1cc(Br)ccc1OC
Show InChI InChI=1S/C29H37BrN2O6S/c1-5-9-21(22-14-20(30)12-13-25(22)38-4)28(36)32-27(18(2)3)29(37)31-23(15-26(34)35)24(33)17-39-16-19-10-7-6-8-11-19/h6-8,10-14,18,21,23,27H,5,9,15-17H2,1-4H3,(H,31,37)(H,32,36)(H,34,35)/t21-,23-,27-/m0/s1
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n/an/a 274n/an/an/an/a7.037



Merck Frosst Canada & Co.



Assay Description
The substrate peptides terminating in AMC are processed by caspases with or without inhibitors, and the accumulation of AMC was assessed with a Cytof...


Bioorg Med Chem Lett 15: 3886-90 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.116
BindingDB Entry DOI: 10.7270/Q2959FS7
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (human))
BDBM10530
PNG
((3S)-5-(benzylsulfanyl)-3-[(2S)-2-[(2S)-2-(5-bromo...)
Show SMILES COc1ccc(Br)cc1[C@H](Cc1ccccc1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)CSCc1ccccc1
Show InChI InChI=1S/C33H37BrN2O6S/c1-21(2)31(33(41)35-27(18-30(38)39)28(37)20-43-19-23-12-8-5-9-13-23)36-32(40)26(16-22-10-6-4-7-11-22)25-17-24(34)14-15-29(25)42-3/h4-15,17,21,26-27,31H,16,18-20H2,1-3H3,(H,35,41)(H,36,40)(H,38,39)/t26-,27-,31-/m0/s1
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n/an/a 181n/an/an/an/a7.037



Merck Frosst Canada & Co.



Assay Description
The substrate peptides terminating in AMC are processed by caspases with or without inhibitors, and the accumulation of AMC was assessed with a Cytof...


Bioorg Med Chem Lett 15: 3886-90 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.116
BindingDB Entry DOI: 10.7270/Q2959FS7
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (human))
BDBM10531
PNG
((3S)-5-(benzylsulfanyl)-3-[(2S)-2-[(2S)-2-(5-bromo...)
Show SMILES COc1ccc(Br)cc1[C@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)CSCc1ccccc1
Show InChI InChI=1S/C29H37BrN2O6S/c1-17(2)26(21-13-20(30)11-12-24(21)38-5)28(36)32-27(18(3)4)29(37)31-22(14-25(34)35)23(33)16-39-15-19-9-7-6-8-10-19/h6-13,17-18,22,26-27H,14-16H2,1-5H3,(H,31,37)(H,32,36)(H,34,35)/t22-,26-,27-/m0/s1
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n/an/a 9.45E+3n/an/an/an/a7.037



Merck Frosst Canada & Co.



Assay Description
The substrate peptides terminating in AMC are processed by caspases with or without inhibitors, and the accumulation of AMC was assessed with a Cytof...


Bioorg Med Chem Lett 15: 3886-90 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.116
BindingDB Entry DOI: 10.7270/Q2959FS7
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (human))
BDBM10532
PNG
((3S)-5-(benzylsulfanyl)-3-[(2S)-2-{[1-(5-bromo-2-m...)
Show SMILES COc1ccc(Br)cc1C1(CC1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)CSCc1ccccc1
Show InChI InChI=1S/C28H33BrN2O6S/c1-17(2)25(31-27(36)28(11-12-28)20-13-19(29)9-10-23(20)37-3)26(35)30-21(14-24(33)34)22(32)16-38-15-18-7-5-4-6-8-18/h4-10,13,17,21,25H,11-12,14-16H2,1-3H3,(H,30,35)(H,31,36)(H,33,34)/t21-,25-/m0/s1
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n/an/a 323n/an/an/an/a7.037



Merck Frosst Canada & Co.



Assay Description
The substrate peptides terminating in AMC are processed by caspases with or without inhibitors, and the accumulation of AMC was assessed with a Cytof...


Bioorg Med Chem Lett 15: 3886-90 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.116
BindingDB Entry DOI: 10.7270/Q2959FS7
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (human))
BDBM10533
PNG
((3S)-5-(benzylsulfanyl)-3-[(2S)-2-[(2S)-2-(5-bromo...)
Show SMILES COc1ccc(Br)cc1[C@H](CC=C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)CSCc1ccccc1
Show InChI InChI=1S/C29H35BrN2O6S/c1-5-9-21(22-14-20(30)12-13-25(22)38-4)28(36)32-27(18(2)3)29(37)31-23(15-26(34)35)24(33)17-39-16-19-10-7-6-8-11-19/h5-8,10-14,18,21,23,27H,1,9,15-17H2,2-4H3,(H,31,37)(H,32,36)(H,34,35)/t21-,23-,27-/m0/s1
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n/an/a 80n/an/an/an/a7.037



Merck Frosst Canada & Co.



Assay Description
The substrate peptides terminating in AMC are processed by caspases with or without inhibitors, and the accumulation of AMC was assessed with a Cytof...


Bioorg Med Chem Lett 15: 3886-90 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.116
BindingDB Entry DOI: 10.7270/Q2959FS7
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (human))
BDBM10534
PNG
((3S)-5-(benzylsulfanyl)-3-[(2S)-2-[(2S)-2-(5-bromo...)
Show SMILES COc1ccc(Br)cc1[C@H](CC#C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)CSCc1ccccc1
Show InChI InChI=1S/C29H33BrN2O6S/c1-5-9-21(22-14-20(30)12-13-25(22)38-4)28(36)32-27(18(2)3)29(37)31-23(15-26(34)35)24(33)17-39-16-19-10-7-6-8-11-19/h1,6-8,10-14,18,21,23,27H,9,15-17H2,2-4H3,(H,31,37)(H,32,36)(H,34,35)/t21-,23-,27-/m0/s1
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n/an/a 341n/an/an/an/a7.037



Merck Frosst Canada & Co.



Assay Description
The substrate peptides terminating in AMC are processed by caspases with or without inhibitors, and the accumulation of AMC was assessed with a Cytof...


Bioorg Med Chem Lett 15: 3886-90 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.116
BindingDB Entry DOI: 10.7270/Q2959FS7
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (human))
BDBM10535
PNG
((3S)-5-(benzylsulfanyl)-3-[(2S)-2-[(2R)-2-(5-bromo...)
Show SMILES COc1ccc(Br)cc1[C@@H](CC#C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)CSCc1ccccc1
Show InChI InChI=1S/C29H33BrN2O6S/c1-5-9-21(22-14-20(30)12-13-25(22)38-4)28(36)32-27(18(2)3)29(37)31-23(15-26(34)35)24(33)17-39-16-19-10-7-6-8-11-19/h1,6-8,10-14,18,21,23,27H,9,15-17H2,2-4H3,(H,31,37)(H,32,36)(H,34,35)/t21-,23+,27+/m1/s1
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n/an/a 17n/an/an/an/a7.037



Merck Frosst Canada & Co.



Assay Description
The substrate peptides terminating in AMC are processed by caspases with or without inhibitors, and the accumulation of AMC was assessed with a Cytof...


Bioorg Med Chem Lett 15: 3886-90 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.116
BindingDB Entry DOI: 10.7270/Q2959FS7
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (human))
BDBM10536
PNG
((3S)-5-(benzylsulfanyl)-3-[(2S)-3-methyl-2-(1-phen...)
Show SMILES CC(C)[C@H](NC(=O)Cc1ccccc1)C(=O)N[C@@H](CC(O)=O)C(=O)CSCc1ccccc1
Show InChI InChI=1S/C25H30N2O5S/c1-17(2)24(27-22(29)13-18-9-5-3-6-10-18)25(32)26-20(14-23(30)31)21(28)16-33-15-19-11-7-4-8-12-19/h3-12,17,20,24H,13-16H2,1-2H3,(H,26,32)(H,27,29)(H,30,31)/t20-,24-/m0/s1
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PubMed
n/an/a 746n/an/an/an/a7.037



Merck Frosst Canada & Co.



Assay Description
The substrate peptides terminating in AMC are processed by caspases with or without inhibitors, and the accumulation of AMC was assessed with a Cytof...


Bioorg Med Chem Lett 15: 3886-90 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.116
BindingDB Entry DOI: 10.7270/Q2959FS7
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (human))
BDBM10246
PNG
((4S)-4-{[(1S)-1-{[(2S)-1-carboxy-3-oxopropan-2-yl]...)
Show SMILES CC(C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(O)=O)NC(C)=O)C(=O)N[C@@H](CC(O)=O)C=O
Show InChI InChI=1S/C20H30N4O11/c1-9(2)17(20(35)22-11(8-25)6-15(29)30)24-18(33)12(4-5-14(27)28)23-19(34)13(7-16(31)32)21-10(3)26/h8-9,11-13,17H,4-7H2,1-3H3,(H,21,26)(H,22,35)(H,23,34)(H,24,33)(H,27,28)(H,29,30)(H,31,32)/t11-,12-,13-,17-/m0/s1
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PubMed
n/an/a 43.9n/an/an/an/a7.037



Merck Research Laboratories



Assay Description
The substrate peptides terminating in AMC are processed by caspases with or without inhibitors, and the accumulation of AMC was assessed with a Cytof...


J Med Chem 47: 2466-74 (2004)


Article DOI: 10.1021/jm0305523
BindingDB Entry DOI: 10.7270/Q24F1NZ4
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (human))
BDBM10652
PNG
((3S)-3-[(2S)-2-[(4S)-4-[(3S)-3-acetamido-3-formami...)
Show SMILES CC(C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(O)=O)NC(C)=O)C(=O)N[C@@H](CC(O)=O)C(=O)CCCc1ccccc1
Show InChI InChI=1S/C29H40N4O11/c1-16(2)26(29(44)32-20(14-24(38)39)22(35)11-7-10-18-8-5-4-6-9-18)33-27(42)19(12-13-23(36)37)31-28(43)21(15-25(40)41)30-17(3)34/h4-6,8-9,16,19-21,26H,7,10-15H2,1-3H3,(H,30,34)(H,31,43)(H,32,44)(H,33,42)(H,36,37)(H,38,39)(H,40,41)/t19-,20-,21-,26-/m0/s1
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n/an/a 0.771n/an/an/an/a7.037



Merck Research Laboratories



Assay Description
The substrate peptides terminating in AMC are processed by caspases with or without inhibitors, and the accumulation of AMC was assessed with a Cytof...


J Med Chem 47: 2466-74 (2004)


Article DOI: 10.1021/jm0305523
BindingDB Entry DOI: 10.7270/Q24F1NZ4
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (human))
BDBM10653
PNG
((3S)-5-[(2-CHLORO-6-FLUOROBENZYL)SULFANYL]-3-{[N-(...)
Show SMILES CCOc1ccc(\C=C\C(=O)OC)cc1CC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)CSCc1c(F)cccc1Cl
Show InChI InChI=1S/C31H36ClFN2O8S/c1-5-43-26-11-9-19(10-12-29(40)42-4)13-20(26)14-27(37)35-30(18(2)3)31(41)34-24(15-28(38)39)25(36)17-44-16-21-22(32)7-6-8-23(21)33/h6-13,18,24,30H,5,14-17H2,1-4H3,(H,34,41)(H,35,37)(H,38,39)/b12-10+/t24-,30-/m0/s1
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Article
PubMed
n/an/a 7.95n/an/an/an/a7.037



Merck Research Laboratories



Assay Description
The substrate peptides terminating in AMC are processed by caspases with or without inhibitors, and the accumulation of AMC was assessed with a Cytof...


J Med Chem 47: 2466-74 (2004)


Article DOI: 10.1021/jm0305523
BindingDB Entry DOI: 10.7270/Q24F1NZ4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Caspase-3


(Homo sapiens (human))
BDBM10654
PNG
((3S)-3-[({(2S)-5-[(N-ACETYL-L-ALPHA-ASPARTYL)AMINO...)
Show SMILES CC(=O)N[C@@H](CC(O)=O)C(=O)N[C@H]1CCc2cccc3C[C@H](N(c23)C1=O)C(=O)N[C@@H](CC(O)=O)C(=O)CSCc1ccccc1
Show InChI InChI=1S/C31H34N4O9S/c1-17(36)32-23(14-27(40)41)29(42)33-21-11-10-19-8-5-9-20-12-24(35(28(19)20)31(21)44)30(43)34-22(13-26(38)39)25(37)16-45-15-18-6-3-2-4-7-18/h2-9,21-24H,10-16H2,1H3,(H,32,36)(H,33,42)(H,34,43)(H,38,39)(H,40,41)/t21-,22-,23-,24-/m0/s1
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n/an/a 3n/an/an/an/a7.037



Merck Research Laboratories



Assay Description
The substrate peptides terminating in AMC are processed by caspases with or without inhibitors, and the accumulation of AMC was assessed with a Cytof...


J Med Chem 47: 2466-74 (2004)


Article DOI: 10.1021/jm0305523
BindingDB Entry DOI: 10.7270/Q24F1NZ4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Caspase-3


(Homo sapiens (human))
BDBM10527
PNG
((3S)-5-(benzylsulfanyl)-3-[(2S)-2-[1-(5-bromo-2-me...)
Show SMILES COc1ccc(Br)cc1CC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)CSCc1ccccc1
Show InChI InChI=1S/C26H31BrN2O6S/c1-16(2)25(29-23(31)12-18-11-19(27)9-10-22(18)35-3)26(34)28-20(13-24(32)33)21(30)15-36-14-17-7-5-4-6-8-17/h4-11,16,20,25H,12-15H2,1-3H3,(H,28,34)(H,29,31)(H,32,33)/t20-,25-/m0/s1
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n/an/a 17.7n/an/an/an/a7.037



Merck Research Laboratories



Assay Description
The substrate peptides terminating in AMC are processed by caspases with or without inhibitors, and the accumulation of AMC was assessed with a Cytof...


J Med Chem 47: 2466-74 (2004)


Article DOI: 10.1021/jm0305523
BindingDB Entry DOI: 10.7270/Q24F1NZ4
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (human))
BDBM10656
PNG
((3S)-3-[2-(5-tert-butyl-3-{[(4-methyl-1,2,5-oxadia...)
Show SMILES CCCCCCN(C)CC(=O)[C@H](CC([O-])=O)NC(=O)C(CC)n1cc(nc(NCc2nonc2C)c1=O)C(C)(C)C
Show InChI InChI=1S/C28H45N7O6/c1-8-10-11-12-13-34(7)16-22(36)19(14-24(37)38)30-26(39)21(9-2)35-17-23(28(4,5)6)31-25(27(35)40)29-15-20-18(3)32-41-33-20/h17,19,21H,8-16H2,1-7H3,(H,29,31)(H,30,39)(H,37,38)/p-1/t19-,21?/m0/s1
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n/an/a 9.17n/an/an/an/a7.037



Merck Research Laboratories



Assay Description
The substrate peptides terminating in AMC are processed by caspases with or without inhibitors, and the accumulation of AMC was assessed with a Cytof...


J Med Chem 47: 2466-74 (2004)


Article DOI: 10.1021/jm0305523
BindingDB Entry DOI: 10.7270/Q24F1NZ4
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (human))
BDBM10561
PNG
((3S)-3-[(5-bromopyridin-3-yl)formamido]-4-oxobutan...)
Show SMILES OC(=O)C[C@H](NC(=O)c1cncc(Br)c1)C=O
Show InChI InChI=1S/C10H9BrN2O4/c11-7-1-6(3-12-4-7)10(17)13-8(5-14)2-9(15)16/h1,3-5,8H,2H2,(H,13,17)(H,15,16)/t8-/m0/s1
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n/an/a 6.12E+3n/an/an/an/a7.037



Merck Research Laboratories



Assay Description
The substrate peptides terminating in AMC are processed by caspases with or without inhibitors, and the accumulation of AMC was assessed with a Cytof...


J Med Chem 47: 2466-74 (2004)


Article DOI: 10.1021/jm0305523
BindingDB Entry DOI: 10.7270/Q24F1NZ4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Caspase-3


(Homo sapiens (human))
BDBM10658
PNG
(4-(5-{[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl}p...)
Show SMILES OC(=O)C[C@H](NC(=O)c1cncc(c1)-c1ccc(cc1)C(O)=O)C=O
Show InChI InChI=1S/C17H14N2O6/c20-9-14(6-15(21)22)19-16(23)13-5-12(7-18-8-13)10-1-3-11(4-2-10)17(24)25/h1-5,7-9,14H,6H2,(H,19,23)(H,21,22)(H,24,25)/t14-/m0/s1
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n/an/a 1.74E+3n/an/an/an/a7.037



Merck Research Laboratories



Assay Description
The substrate peptides terminating in AMC are processed by caspases with or without inhibitors, and the accumulation of AMC was assessed with a Cytof...


J Med Chem 47: 2466-74 (2004)


Article DOI: 10.1021/jm0305523
BindingDB Entry DOI: 10.7270/Q24F1NZ4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Caspase-3


(Homo sapiens (human))
BDBM10548
PNG
((3S)-5-(benzylsulfanyl)-3-[(2S)-2-[1-(2,5-dimethox...)
Show SMILES COc1ccc(OC)c(CC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)CSCc2ccccc2)c1
Show InChI InChI=1S/C27H34N2O7S/c1-17(2)26(29-24(31)13-19-12-20(35-3)10-11-23(19)36-4)27(34)28-21(14-25(32)33)22(30)16-37-15-18-8-6-5-7-9-18/h5-12,17,21,26H,13-16H2,1-4H3,(H,28,34)(H,29,31)(H,32,33)/t21-,26-/m0/s1
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n/an/a 48n/an/an/an/a7.037



Merck Frosst Canada & Co.



Assay Description
The substrate peptides terminating in AMC are processed by caspases with or without inhibitors, and the accumulation of AMC was assessed with a Cytof...


Bioorg Med Chem Lett 14: 805-8 (2004)


Article DOI: 10.1016/j.bmcl.2003.10.064
BindingDB Entry DOI: 10.7270/Q20P0X88
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (human))
BDBM10660
PNG
((3S)-5-(benzylsulfanyl)-3-[(2S)-2-[(3,5-dibromophe...)
Show SMILES CC(C)[C@H](NC(=O)c1cc(Br)cc(Br)c1)C(=O)N[C@@H](CC(O)=O)C(=O)CSCc1ccccc1
Show InChI InChI=1S/C24H26Br2N2O5S/c1-14(2)22(28-23(32)16-8-17(25)10-18(26)9-16)24(33)27-19(11-21(30)31)20(29)13-34-12-15-6-4-3-5-7-15/h3-10,14,19,22H,11-13H2,1-2H3,(H,27,33)(H,28,32)(H,30,31)/t19-,22-/m0/s1
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n/an/a 140n/an/an/an/a7.037



Merck Frosst Canada & Co.



Assay Description
The substrate peptides terminating in AMC are processed by caspases with or without inhibitors, and the accumulation of AMC was assessed with a Cytof...


Bioorg Med Chem Lett 14: 805-8 (2004)


Article DOI: 10.1016/j.bmcl.2003.10.064
BindingDB Entry DOI: 10.7270/Q20P0X88
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (human))
BDBM10661
PNG
((3S)-5-(benzylsulfanyl)-3-[(2S)-2-[(5-fluoro-1H-in...)
Show SMILES CC(C)[C@H](NC(=O)c1cc2cc(F)ccc2[nH]1)C(=O)N[C@@H](CC(O)=O)C(=O)CSCc1ccccc1
Show InChI InChI=1S/C26H28FN3O5S/c1-15(2)24(30-25(34)21-11-17-10-18(27)8-9-19(17)28-21)26(35)29-20(12-23(32)33)22(31)14-36-13-16-6-4-3-5-7-16/h3-11,15,20,24,28H,12-14H2,1-2H3,(H,29,35)(H,30,34)(H,32,33)/t20-,24-/m0/s1
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n/an/a 83n/an/an/an/a7.037



Merck Frosst Canada & Co.



Assay Description
The substrate peptides terminating in AMC are processed by caspases with or without inhibitors, and the accumulation of AMC was assessed with a Cytof...


Bioorg Med Chem Lett 14: 805-8 (2004)


Article DOI: 10.1016/j.bmcl.2003.10.064
BindingDB Entry DOI: 10.7270/Q20P0X88
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (human))
BDBM10662
PNG
((3S)-3-[(2S)-2-[1-(2,5-dimethoxyphenyl)acetamido]-...)
Show SMILES COc1ccc(OC)c(CC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)CSCC(C)C)c1
Show InChI InChI=1S/C24H36N2O7S/c1-14(2)12-34-13-19(27)18(11-22(29)30)25-24(31)23(15(3)4)26-21(28)10-16-9-17(32-5)7-8-20(16)33-6/h7-9,14-15,18,23H,10-13H2,1-6H3,(H,25,31)(H,26,28)(H,29,30)/t18-,23-/m0/s1
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n/an/a 130n/an/an/an/a7.037



Merck Frosst Canada & Co.



Assay Description
The substrate peptides terminating in AMC are processed by caspases with or without inhibitors, and the accumulation of AMC was assessed with a Cytof...


Bioorg Med Chem Lett 14: 805-8 (2004)


Article DOI: 10.1016/j.bmcl.2003.10.064
BindingDB Entry DOI: 10.7270/Q20P0X88
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (human))
BDBM10663
PNG
((3S)-5-{[(2-chloro-6-fluorophenyl)methyl]sulfanyl}...)
Show SMILES COc1ccc(OC)c(CC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)CSCc2c(F)cccc2Cl)c1
Show InChI InChI=1S/C27H32ClFN2O7S/c1-15(2)26(31-24(33)11-16-10-17(37-3)8-9-23(16)38-4)27(36)30-21(12-25(34)35)22(32)14-39-13-18-19(28)6-5-7-20(18)29/h5-10,15,21,26H,11-14H2,1-4H3,(H,30,36)(H,31,33)(H,34,35)/t21-,26-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 73n/an/an/an/a7.037



Merck Frosst Canada & Co.



Assay Description
The substrate peptides terminating in AMC are processed by caspases with or without inhibitors, and the accumulation of AMC was assessed with a Cytof...


Bioorg Med Chem Lett 14: 805-8 (2004)


Article DOI: 10.1016/j.bmcl.2003.10.064
BindingDB Entry DOI: 10.7270/Q20P0X88
More data for this
Ligand-Target Pair
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