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Compile Data Set for Download or QSAR

Found 578 hits with Last Name = 'rothfuss' and Initial = 'j'   
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))		BDBM10351
PNG
(1-(4-Methoxybenzyl)-5-(2-(pyridin-3-yl-oxymethyl)-...)
Show SMILES COc1ccc(CN2C(=O)C(=O)c3cc(ccc23)S(=O)(=O)N2CCC[C@H]2COc2cccnc2)cc1 |r|
Show InChI InChI=1S/C26H25N3O6S/c1-34-20-8-6-18(7-9-20)16-28-24-11-10-22(14-23(24)25(30)26(28)31)36(32,33)29-13-3-4-19(29)17-35-21-5-2-12-27-15-21/h2,5-12,14-15,19H,3-4,13,16-17H2,1H3/t19-/m0/s1
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 4.40n/a 3.90n/an/an/an/an/an/a



Washington University School of Medicine



Assay Description
The substrate peptides terminating in AMC are processed by caspases with or without inhibitors. The amount of AMC released was determined by using a ...

J Med Chem 48: 7637-47 (2005)


Article DOI: 10.1021/jm0506625
BindingDB Entry DOI: 10.7270/Q2V40SDN
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Rattus norvegicus (rat))		BDBM31592
PNG
(PF-2545920 | US9138494, MP-10 | substituted pyraz...)
Show SMILES Cn1cc(c(n1)-c1ccc(OCc2ccc3ccccc3n2)cc1)-c1ccncc1
Show InChI InChI=1S/C25H20N4O/c1-29-16-23(18-12-14-26-15-13-18)25(28-29)20-7-10-22(11-8-20)30-17-21-9-6-19-4-2-3-5-24(19)27-21/h2-16H,17H2,1H3
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n/an/a 0.180n/an/an/an/an/an/a



Washington University

Curated by ChEMBL


Assay Description
Inhibition of rat PDE10A

Eur J Med Chem 46: 3986-95 (2011)


Article DOI: 10.1016/j.ejmech.2011.05.072
BindingDB Entry DOI: 10.7270/Q279452C
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))		BDBM50496801
PNG
(CHEMBL3222273)
Show SMILES COc1cc2ccccc2nc1COc1ccc(cc1)-c1c(cnn1C)-c1ccncc1
Show InChI InChI=1S/C26H22N4O2/c1-30-26(22(16-28-30)18-11-13-27-14-12-18)19-7-9-21(10-8-19)32-17-24-25(31-2)15-20-5-3-4-6-23(20)29-24/h3-16H,17H2,1-2H3
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n/an/a 0.240n/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PDE10A catalytic domain assessed reduction in [3H]cAMP hydrolysis preincubated with enzyme for 5 mins prior to substr...

Medchemcomm 4: 443-449 (2013)


Article DOI: 10.1039/c2md20239e
BindingDB Entry DOI: 10.7270/Q2N58QBF
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha


(Homo sapiens (Human))		BDBM50391056
PNG
(CHEMBL2088421)
Show SMILES COc1ccc(NC(=O)N(CCCCC2CCCCC2)CCc2ccc(SC(C)(C)C(O)=O)cc2)cc1
Show InChI InChI=1S/C30H42N2O4S/c1-30(2,28(33)34)37-27-18-12-24(13-19-27)20-22-32(21-8-7-11-23-9-5-4-6-10-23)29(35)31-25-14-16-26(36-3)17-15-25/h12-19,23H,4-11,20-22H2,1-3H3,(H,31,35)(H,33,34)
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n/an/a 0.280n/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Agonist activity at PPARalpha-LBD expressed in HEK293 cells co-expressing GAL4-DBD after 16 to 19 hrs by beta lactamase reporter gene assay

Bioorg Med Chem Lett 22: 6233-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.08.010
BindingDB Entry DOI: 10.7270/Q25M66SF
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))		BDBM50496803
PNG
(CHEMBL3218037)
Show SMILES COc1cc(COc2ccc(cc2)-c2nn(C)cc2-c2ccncc2)nc2ccccc12
Show InChI InChI=1S/C26H22N4O2/c1-30-16-23(18-11-13-27-14-12-18)26(29-30)19-7-9-21(10-8-19)32-17-20-15-25(31-2)22-5-3-4-6-24(22)28-20/h3-16H,17H2,1-2H3
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n/an/a 0.280n/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PDE10A catalytic domain assessed reduction in [3H]cAMP hydrolysis preincubated with enzyme for 5 mins prior to substr...

Medchemcomm 4: 443-449 (2013)


Article DOI: 10.1039/c2md20239e
BindingDB Entry DOI: 10.7270/Q2N58QBF
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Rattus norvegicus (rat))		BDBM31596
PNG
(substituted pyrazole, 13)
Show SMILES FC(F)(F)Cn1cc(c(n1)-c1ccc(OCc2ccc3ccccc3n2)cc1)-c1ccncc1
Show InChI InChI=1S/C26H19F3N4O/c27-26(28,29)17-33-15-23(18-11-13-30-14-12-18)25(32-33)20-6-9-22(10-7-20)34-16-21-8-5-19-3-1-2-4-24(19)31-21/h1-15H,16-17H2
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n/an/a 0.300n/an/an/an/an/an/a



Washington University

Curated by ChEMBL


Assay Description
Inhibition of rat PDE10A

Eur J Med Chem 46: 3986-95 (2011)


Article DOI: 10.1016/j.ejmech.2011.05.072
BindingDB Entry DOI: 10.7270/Q279452C
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))		BDBM50496811
PNG
(CHEMBL3222274)
Show SMILES COc1cc(COc2ccc(cc2)-c2c(cnn2C)-c2ccncc2)nc2ccccc12
Show InChI InChI=1S/C26H22N4O2/c1-30-26(23(16-28-30)18-11-13-27-14-12-18)19-7-9-21(10-8-19)32-17-20-15-25(31-2)22-5-3-4-6-24(22)29-20/h3-16H,17H2,1-2H3
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n/an/a 0.360n/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PDE10A catalytic domain assessed reduction in [3H]cAMP hydrolysis preincubated with enzyme for 5 mins prior to substr...

Medchemcomm 4: 443-449 (2013)


Article DOI: 10.1039/c2md20239e
BindingDB Entry DOI: 10.7270/Q2N58QBF
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))		BDBM50496800
PNG
(CHEMBL3218036)
Show SMILES COc1cc2ccccc2nc1COc1ccc(cc1)-c1nn(C)cc1-c1ccncc1
Show InChI InChI=1S/C26H22N4O2/c1-30-16-22(18-11-13-27-14-12-18)26(29-30)19-7-9-21(10-8-19)32-17-24-25(31-2)15-20-5-3-4-6-23(20)28-24/h3-16H,17H2,1-2H3
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n/an/a 0.400n/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PDE10A catalytic domain assessed reduction in [3H]cAMP hydrolysis preincubated with enzyme for 5 mins prior to substr...

Medchemcomm 4: 443-449 (2013)


Article DOI: 10.1039/c2md20239e
BindingDB Entry DOI: 10.7270/Q2N58QBF
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha


(Homo sapiens (Human))		BDBM50099491
PNG
(2-(4-(2-(3-cyclohexyl-1-(4-cyclohexylbutyl)ureido)...)
Show SMILES CC(C)(Sc1ccc(CCN(CCCCC2CCCCC2)C(=O)NC2CCCCC2)cc1)C(O)=O
Show InChI InChI=1S/C29H46N2O3S/c1-29(2,27(32)33)35-26-18-16-24(17-19-26)20-22-31(28(34)30-25-14-7-4-8-15-25)21-10-9-13-23-11-5-3-6-12-23/h16-19,23,25H,3-15,20-22H2,1-2H3,(H,30,34)(H,32,33)
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n/an/a 0.460n/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Agonist activity at PPARalpha-LBD expressed in HEK293 cells co-expressing GAL4-DBD after 16 to 19 hrs by beta lactamase reporter gene assay

Bioorg Med Chem Lett 22: 6233-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.08.010
BindingDB Entry DOI: 10.7270/Q25M66SF
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Peroxisome proliferator-activated receptor alpha


(Homo sapiens (Human))		BDBM50391057
PNG
(CHEMBL2088422)
Show SMILES COc1cccc(NC(=O)N(CCCCC2CCCCC2)CCc2ccc(SC(C)(C)C(O)=O)cc2)c1
Show InChI InChI=1S/C30H42N2O4S/c1-30(2,28(33)34)37-27-17-15-24(16-18-27)19-21-32(20-8-7-12-23-10-5-4-6-11-23)29(35)31-25-13-9-14-26(22-25)36-3/h9,13-18,22-23H,4-8,10-12,19-21H2,1-3H3,(H,31,35)(H,33,34)
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n/an/a 0.590n/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Agonist activity at PPARalpha-LBD expressed in HEK293 cells co-expressing GAL4-DBD after 16 to 19 hrs by beta lactamase reporter gene assay

Bioorg Med Chem Lett 22: 6233-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.08.010
BindingDB Entry DOI: 10.7270/Q25M66SF
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))		BDBM50496812
PNG
(CHEMBL3222276)
Show SMILES COc1ccc2nc(COc3ccc(cc3)-c3c(cnn3C)-c3ccncc3)ccc2c1
Show InChI InChI=1S/C26H22N4O2/c1-30-26(24(16-28-30)18-11-13-27-14-12-18)19-4-7-22(8-5-19)32-17-21-6-3-20-15-23(31-2)9-10-25(20)29-21/h3-16H,17H2,1-2H3
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n/an/a 1.80n/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PDE10A catalytic domain assessed reduction in [3H]cAMP hydrolysis preincubated with enzyme for 5 mins prior to substr...

Medchemcomm 4: 443-449 (2013)


Article DOI: 10.1039/c2md20239e
BindingDB Entry DOI: 10.7270/Q2N58QBF
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))		BDBM50496802
PNG
(CHEMBL3218039)
Show SMILES COc1ccc2nc(COc3ccc(cc3)-c3nn(C)cc3-c3ccncc3)ccc2c1
Show InChI InChI=1S/C26H22N4O2/c1-30-16-24(18-11-13-27-14-12-18)26(29-30)19-4-7-22(8-5-19)32-17-21-6-3-20-15-23(31-2)9-10-25(20)28-21/h3-16H,17H2,1-2H3
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n/an/a 1.80n/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PDE10A catalytic domain assessed reduction in [3H]cAMP hydrolysis preincubated with enzyme for 5 mins prior to substr...

Medchemcomm 4: 443-449 (2013)


Article DOI: 10.1039/c2md20239e
BindingDB Entry DOI: 10.7270/Q2N58QBF
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha


(Homo sapiens (Human))		BDBM50099489
PNG
(2-(4-{2-[1-(4-Cyclohexyl-butyl)-3-(2-methoxy-pheny...)
Show SMILES COc1ccccc1NC(=O)N(CCCCC1CCCCC1)CCc1ccc(SC(C)(C)C(O)=O)cc1
Show InChI InChI=1S/C30H42N2O4S/c1-30(2,28(33)34)37-25-18-16-24(17-19-25)20-22-32(21-10-9-13-23-11-5-4-6-12-23)29(35)31-26-14-7-8-15-27(26)36-3/h7-8,14-19,23H,4-6,9-13,20-22H2,1-3H3,(H,31,35)(H,33,34)
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n/an/a 1.90n/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Agonist activity at PPARalpha-LBD expressed in HEK293 cells co-expressing GAL4-DBD after 16 to 19 hrs by beta lactamase reporter gene assay

Bioorg Med Chem Lett 22: 6233-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.08.010
BindingDB Entry DOI: 10.7270/Q25M66SF
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 |r|
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 2.20n/an/an/an/an/an/a



Washington University



Assay Description
The caspase enzymatic activity was determined by measuring the accumulation of a fluorogenic product. All assays were prepared in 96-well format. Rec...

J Med Chem 52: 2188-91 (2009)


Article DOI: 10.1021/jm900135r
BindingDB Entry DOI: 10.7270/Q2B856G4
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 |r|
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 2.20n/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human caspase 3 by fluorometric assay

Bioorg Med Chem Lett 21: 2192-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.015
BindingDB Entry DOI: 10.7270/Q2TB176G
More data for this
Ligand-Target Pair
Caspase-7


(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 |r|
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 2.90n/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of caspase 7 by fluorometric assay

Bioorg Med Chem Lett 21: 2192-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.015
BindingDB Entry DOI: 10.7270/Q2TB176G
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Caspase-7


(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 |r|
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 2.95n/an/an/an/an/an/a



Washington University



Assay Description
The caspase enzymatic activity was determined by measuring the accumulation of a fluorogenic product. All assays were prepared in 96-well format. Rec...

J Med Chem 52: 2188-91 (2009)


Article DOI: 10.1021/jm900135r
BindingDB Entry DOI: 10.7270/Q2B856G4
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Caspase-3


(Homo sapiens (Human))		BDBM50340533
PNG
((S)-1-(4-(2-fluoroethoxy)benzyl)-5-(2-((pyridin-3-...)
Show SMILES FCCOc1ccc(CN2C(=O)C(=O)c3cc(ccc23)S(=O)(=O)N2CCC[C@H]2COc2cccnc2)cc1 |r|
Show InChI InChI=1S/C27H26FN3O6S/c28-11-14-36-21-7-5-19(6-8-21)17-30-25-10-9-23(15-24(25)26(32)27(30)33)38(34,35)31-13-2-3-20(31)18-37-22-4-1-12-29-16-22/h1,4-10,12,15-16,20H,2-3,11,13-14,17-18H2/t20-/m0/s1
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n/an/a 3.10n/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human caspase 3 by fluorometric assay

Bioorg Med Chem Lett 21: 2192-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.015
BindingDB Entry DOI: 10.7270/Q2TB176G
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))		BDBM50340530
PNG
((S)-1-(4-methoxybenzyl)-5-(2-((pyridin-3-yloxy)met...)
Show SMILES COc1ccc(CN2C(=O)C(=O)c3cc(ccc23)S(=O)(=O)N2CC[C@H]2COc2cccnc2)cc1 |r|
Show InChI InChI=1S/C25H23N3O6S/c1-33-19-6-4-17(5-7-19)15-27-23-9-8-21(13-22(23)24(29)25(27)30)35(31,32)28-12-10-18(28)16-34-20-3-2-11-26-14-20/h2-9,11,13-14,18H,10,12,15-16H2,1H3/t18-/m0/s1
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n/an/a 3.30n/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human caspase 3 by fluorometric assay

Bioorg Med Chem Lett 21: 2192-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.015
BindingDB Entry DOI: 10.7270/Q2TB176G
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))		BDBM50340529
PNG
((S)-1-(4-(2-fluoroethoxy)benzyl)-5-(2-((pyridin-3-...)
Show SMILES FCCOc1ccc(CN2C(=O)C(=O)c3cc(ccc23)S(=O)(=O)N2CC[C@H]2COc2cccnc2)cc1 |r|
Show InChI InChI=1S/C26H24FN3O6S/c27-10-13-35-20-5-3-18(4-6-20)16-29-24-8-7-22(14-23(24)25(31)26(29)32)37(33,34)30-12-9-19(30)17-36-21-2-1-11-28-15-21/h1-8,11,14-15,19H,9-10,12-13,16-17H2/t19-/m0/s1
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n/an/a 3.60n/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human caspase 3 by fluorometric assay

Bioorg Med Chem Lett 21: 2192-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.015
BindingDB Entry DOI: 10.7270/Q2TB176G
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))		BDBM50216416
PNG
(1-(4-bromo-benzyl)-5-[2-(pyridin-3-yl-oxymethyl)-p...)
Show SMILES Brc1ccc(CN2C(=O)C(=O)c3cc(ccc23)S(=O)(=O)N2CCC[C@H]2COc2cccnc2)cc1
Show InChI InChI=1S/C25H22BrN3O5S/c26-18-7-5-17(6-8-18)15-28-23-10-9-21(13-22(23)24(30)25(28)31)35(32,33)29-12-2-3-19(29)16-34-20-4-1-11-27-14-20/h1,4-11,13-14,19H,2-3,12,15-16H2/t19-/m0/s1
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n/an/a 3.60n/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase 3

J Med Chem 50: 3751-5 (2007)


Article DOI: 10.1021/jm070506t
BindingDB Entry DOI: 10.7270/Q2JW8DMM
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 |r|
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 3.80n/an/an/an/a7.437



Washington University School of Medicine



Assay Description
The substrate peptides terminating in AMC are processed by caspases with or without inhibitors. The amount of AMC released was determined by using a ...

J Med Chem 48: 7637-47 (2005)


Article DOI: 10.1021/jm0506625
BindingDB Entry DOI: 10.7270/Q2V40SDN
More data for this
Ligand-Target Pair
Caspase-7


(Homo sapiens (Human))		BDBM50340543
PNG
((S)-1-((1-(2-fluoroethyl)-1H-1,2,3-triazol-4-yl)me...)
Show SMILES FCCn1cc(CN2C(=O)C(=O)c3cc(ccc23)S(=O)(=O)N2CCC[C@H]2COc2cccnc2)nn1 |r|
Show InChI InChI=1S/C23H23FN6O5S/c24-7-10-28-13-16(26-27-28)14-29-21-6-5-19(11-20(21)22(31)23(29)32)36(33,34)30-9-2-3-17(30)15-35-18-4-1-8-25-12-18/h1,4-6,8,11-13,17H,2-3,7,9-10,14-15H2/t17-/m0/s1
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n/an/a 3.80n/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of caspase 7 by fluorometric assay

Bioorg Med Chem Lett 21: 2192-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.015
BindingDB Entry DOI: 10.7270/Q2TB176G
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))		BDBM50216421
PNG
(1-(4-hydroxy-benzyl)-5-[2-(pyridin-3-yl-oxymethyl)...)
Show SMILES Oc1ccc(CN2C(=O)C(=O)c3cc(ccc23)S(=O)(=O)N2CCC[C@H]2COc2cccnc2)cc1
Show InChI InChI=1S/C25H23N3O6S/c29-19-7-5-17(6-8-19)15-27-23-10-9-21(13-22(23)24(30)25(27)31)35(32,33)28-12-2-3-18(28)16-34-20-4-1-11-26-14-20/h1,4-11,13-14,18,29H,2-3,12,15-16H2/t18-/m0/s1
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n/an/a 3.90n/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase 3

J Med Chem 50: 3751-5 (2007)


Article DOI: 10.1021/jm070506t
BindingDB Entry DOI: 10.7270/Q2JW8DMM
More data for this
Ligand-Target Pair
Caspase-8


(Homo sapiens (Human))		BDBM50340547
PNG
((4S,7S,10S,13S)-4-sec-butyl-7-(2-carboxyethyl)-13-...)
Show SMILES CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(O)=O)C=O |r|
Show InChI InChI=1S/C21H34N4O10/c1-5-10(2)17(22-12(4)28)20(34)24-14(6-7-15(29)30)19(33)25-18(11(3)27)21(35)23-13(9-26)8-16(31)32/h9-11,13-14,17-18,27H,5-8H2,1-4H3,(H,22,28)(H,23,35)(H,24,34)(H,25,33)(H,29,30)(H,31,32)/t10-,11+,13-,14-,17-,18-/m0/s1
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n/an/a 4.20n/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of caspase 8 by fluorometric assay

Bioorg Med Chem Lett 21: 2192-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.015
BindingDB Entry DOI: 10.7270/Q2TB176G
More data for this
Ligand-Target Pair
Caspase-8


(Homo sapiens (Human))		BDBM10357
PNG
((4S)-4-{[(1S)-1-{[(2S)-1-carboxy-3-oxopropan-2-yl]...)
Show SMILES CCC(C)[C@H](NC(C)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C(C)O)C(=O)N[C@@H](CC(O)=O)C=O |r|
Show InChI InChI=1S/C21H34N4O10/c1-5-10(2)17(22-12(4)28)20(34)24-14(6-7-15(29)30)19(33)25-18(11(3)27)21(35)23-13(9-26)8-16(31)32/h9-11,13-14,17-18,27H,5-8H2,1-4H3,(H,22,28)(H,23,35)(H,24,34)(H,25,33)(H,29,30)(H,31,32)/t10?,11?,13-,14-,17-,18-/m0/s1
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n/an/a 4.20n/an/an/an/an/an/a



Washington University



Assay Description
The caspase enzymatic activity was determined by measuring the accumulation of a fluorogenic product. All assays were prepared in 96-well format. Rec...

J Med Chem 52: 2188-91 (2009)


Article DOI: 10.1021/jm900135r
BindingDB Entry DOI: 10.7270/Q2B856G4
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))		BDBM10352
PNG
(1-(4-Methylthiobenzyl)-5-(2-(pyridin-3-yl-oxymethy...)
Show SMILES CSc1ccc(CN2C(=O)C(=O)c3cc(ccc23)S(=O)(=O)N2CCC[C@H]2COc2cccnc2)cc1 |r|
Show InChI InChI=1S/C26H25N3O5S2/c1-35-21-8-6-18(7-9-21)16-28-24-11-10-22(14-23(24)25(30)26(28)31)36(32,33)29-13-3-4-19(29)17-34-20-5-2-12-27-15-20/h2,5-12,14-15,19H,3-4,13,16-17H2,1H3/t19-/m0/s1
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n/an/a 4.40n/an/an/an/an/an/a



Washington University School of Medicine



Assay Description
The substrate peptides terminating in AMC are processed by caspases with or without inhibitors. The amount of AMC released was determined by using a ...

J Med Chem 48: 7637-47 (2005)


Article DOI: 10.1021/jm0506625
BindingDB Entry DOI: 10.7270/Q2V40SDN
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))		BDBM50340543
PNG
((S)-1-((1-(2-fluoroethyl)-1H-1,2,3-triazol-4-yl)me...)
Show SMILES FCCn1cc(CN2C(=O)C(=O)c3cc(ccc23)S(=O)(=O)N2CCC[C@H]2COc2cccnc2)nn1 |r|
Show InChI InChI=1S/C23H23FN6O5S/c24-7-10-28-13-16(26-27-28)14-29-21-6-5-19(11-20(21)22(31)23(29)32)36(33,34)30-9-2-3-17(30)15-35-18-4-1-8-25-12-18/h1,4-6,8,11-13,17H,2-3,7,9-10,14-15H2/t17-/m0/s1
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n/an/a 4.5n/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human caspase 3 by fluorometric assay

Bioorg Med Chem Lett 21: 2192-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.015
BindingDB Entry DOI: 10.7270/Q2TB176G
More data for this
Ligand-Target Pair
Caspase-8


(Homo sapiens (Human))		BDBM10357
PNG
((4S)-4-{[(1S)-1-{[(2S)-1-carboxy-3-oxopropan-2-yl]...)
Show SMILES CCC(C)[C@H](NC(C)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C(C)O)C(=O)N[C@@H](CC(O)=O)C=O |r|
Show InChI InChI=1S/C21H34N4O10/c1-5-10(2)17(22-12(4)28)20(34)24-14(6-7-15(29)30)19(33)25-18(11(3)27)21(35)23-13(9-26)8-16(31)32/h9-11,13-14,17-18,27H,5-8H2,1-4H3,(H,22,28)(H,23,35)(H,24,34)(H,25,33)(H,29,30)(H,31,32)/t10?,11?,13-,14-,17-,18-/m0/s1
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n/an/a 4.70n/an/an/an/an/an/a



Washington University School of Medicine



Assay Description
The substrate peptides terminating in AMC are processed by caspases with or without inhibitors. The amount of AMC released was determined by using a ...

J Med Chem 48: 7637-47 (2005)


Article DOI: 10.1021/jm0506625
BindingDB Entry DOI: 10.7270/Q2V40SDN
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))		BDBM50216418
PNG
(2-{1-(4-bromo-benzyl)-2-oxo-5-[2-(pyridine-3-yloxy...)
Show SMILES Brc1ccc(-[#6]-[#7]-2-[#6](=O)\[#6](=[#6](\C#N)C#N)-c3cc(ccc-23)S(=O)(=O)[#7]-2-[#6]-[#6]-[#6]-[#6@H]-2-[#6]-[#8]-c2cccnc2)cc1
Show InChI InChI=1S/C28H22BrN5O4S/c29-21-7-5-19(6-8-21)17-33-26-10-9-24(13-25(26)27(28(33)35)20(14-30)15-31)39(36,37)34-12-2-3-22(34)18-38-23-4-1-11-32-16-23/h1,4-11,13,16,22H,2-3,12,17-18H2/t22-/m0/s1
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n/an/a 5.10n/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase 3

J Med Chem 50: 3751-5 (2007)


Article DOI: 10.1021/jm070506t
BindingDB Entry DOI: 10.7270/Q2JW8DMM
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))		BDBM10350
PNG
(1-Benzyl-5-(2-(pyridin-3-yl-oxymethyl)-pyrrolidine...)
Show SMILES O=C1N(Cc2ccccc2)c2ccc(cc2C1=O)S(=O)(=O)N1CCC[C@H]1COc1cccnc1 |r|
Show InChI InChI=1S/C25H23N3O5S/c29-24-22-14-21(10-11-23(22)27(25(24)30)16-18-6-2-1-3-7-18)34(31,32)28-13-5-8-19(28)17-33-20-9-4-12-26-15-20/h1-4,6-7,9-12,14-15,19H,5,8,13,16-17H2/t19-/m0/s1
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n/an/a 5.20n/an/an/an/an/an/a



Washington University School of Medicine



Assay Description
The substrate peptides terminating in AMC are processed by caspases with or without inhibitors. The amount of AMC released was determined by using a ...

J Med Chem 48: 7637-47 (2005)


Article DOI: 10.1021/jm0506625
BindingDB Entry DOI: 10.7270/Q2V40SDN
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))		BDBM50340542
PNG
((S)-1-((1-(2-fluoroethyl)-1H-1,2,3-triazol-4-yl)me...)
Show SMILES FCCn1cc(CN2C(=O)C(=O)c3cc(ccc23)S(=O)(=O)N2CC[C@H]2COc2cccnc2)nn1 |r|
Show InChI InChI=1S/C22H21FN6O5S/c23-6-9-27-12-15(25-26-27)13-28-20-4-3-18(10-19(20)21(30)22(28)31)35(32,33)29-8-5-16(29)14-34-17-2-1-7-24-11-17/h1-4,7,10-12,16H,5-6,8-9,13-14H2/t16-/m0/s1
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n/an/a 5.60n/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human caspase 3 by fluorometric assay

Bioorg Med Chem Lett 21: 2192-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.015
BindingDB Entry DOI: 10.7270/Q2TB176G
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))		BDBM10347
PNG
((S)-1-(6-Fluoropyridin-2-yl-methyl)-5-(2-phenoxyme...)
Show SMILES Fc1cccc(CN2C(=O)C(=O)c3cc(ccc23)S(=O)(=O)N2CC[C@H]2COc2ccccc2)n1 |r|
Show InChI InChI=1S/C24H20FN3O5S/c25-22-8-4-5-16(26-22)14-27-21-10-9-19(13-20(21)23(29)24(27)30)34(31,32)28-12-11-17(28)15-33-18-6-2-1-3-7-18/h1-10,13,17H,11-12,14-15H2/t17-/m0/s1
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n/an/a 5.80n/an/an/an/an/an/a



Washington University School of Medicine



Assay Description
The substrate peptides terminating in AMC are processed by caspases with or without inhibitors. The amount of AMC released was determined by using a ...

J Med Chem 48: 7637-47 (2005)


Article DOI: 10.1021/jm0506625
BindingDB Entry DOI: 10.7270/Q2V40SDN
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Rattus norvegicus (rat))		BDBM50351893
PNG
(CHEMBL1825071)
Show SMILES COc1cc2ncnc(C3CC[C@@H](C3)Oc3cnc4ccccc4n3)c2cc1OC |r|
Show InChI InChI=1S/C23H22N4O3/c1-28-20-10-16-19(11-21(20)29-2)25-13-26-23(16)14-7-8-15(9-14)30-22-12-24-17-5-3-4-6-18(17)27-22/h3-6,10-15H,7-9H2,1-2H3/t14?,15-/m0/s1
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n/an/a 6n/an/an/an/an/an/a



Washington University

Curated by ChEMBL


Assay Description
Inhibition of rat PDE10A

Eur J Med Chem 46: 3986-95 (2011)


Article DOI: 10.1016/j.ejmech.2011.05.072
BindingDB Entry DOI: 10.7270/Q279452C
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))		BDBM50340537
PNG
((S)-2-(1-(4-methoxybenzyl)-2-oxo-5-(2-((pyridin-3-...)
Show SMILES [#6]-[#8]-c1ccc(-[#6]-[#7]-2-[#6](=O)\[#6](=[#6](/C#N)C#N)-c3cc(ccc-23)S(=O)(=O)[#7]-2-[#6]-[#6]-[#6@H]-2-[#6]-[#8]-c2cccnc2)cc1 |r|
Show InChI InChI=1S/C28H23N5O5S/c1-37-22-6-4-19(5-7-22)17-32-26-9-8-24(13-25(26)27(28(32)34)20(14-29)15-30)39(35,36)33-12-10-21(33)18-38-23-3-2-11-31-16-23/h2-9,11,13,16,21H,10,12,17-18H2,1H3/t21-/m0/s1
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n/an/a 6n/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human caspase 3 by fluorometric assay

Bioorg Med Chem Lett 21: 2192-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.015
BindingDB Entry DOI: 10.7270/Q2TB176G
More data for this
Ligand-Target Pair
Caspase-7


(Homo sapiens (Human))		BDBM50340542
PNG
((S)-1-((1-(2-fluoroethyl)-1H-1,2,3-triazol-4-yl)me...)
Show SMILES FCCn1cc(CN2C(=O)C(=O)c3cc(ccc23)S(=O)(=O)N2CC[C@H]2COc2cccnc2)nn1 |r|
Show InChI InChI=1S/C22H21FN6O5S/c23-6-9-27-12-15(25-26-27)13-28-20-4-3-18(10-19(20)21(30)22(28)31)35(32,33)29-8-5-16(29)14-34-17-2-1-7-24-11-17/h1-4,7,10-12,16H,5-6,8-9,13-14H2/t16-/m0/s1
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n/an/a 6.10n/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of caspase 7 by fluorometric assay

Bioorg Med Chem Lett 21: 2192-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.015
BindingDB Entry DOI: 10.7270/Q2TB176G
More data for this
Ligand-Target Pair
Caspase-7


(Homo sapiens (Human))		BDBM50216416
PNG
(1-(4-bromo-benzyl)-5-[2-(pyridin-3-yl-oxymethyl)-p...)
Show SMILES Brc1ccc(CN2C(=O)C(=O)c3cc(ccc23)S(=O)(=O)N2CCC[C@H]2COc2cccnc2)cc1
Show InChI InChI=1S/C25H22BrN3O5S/c26-18-7-5-17(6-8-18)15-28-23-10-9-21(13-22(23)24(30)25(28)31)35(32,33)29-12-2-3-19(29)16-34-20-4-1-11-27-14-20/h1,4-11,13-14,19H,2-3,12,15-16H2/t19-/m0/s1
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n/an/a 6.60n/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase 7

J Med Chem 50: 3751-5 (2007)


Article DOI: 10.1021/jm070506t
BindingDB Entry DOI: 10.7270/Q2JW8DMM
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))		BDBM50340536
PNG
((S)-2-(1-(4-(2-fluoroethoxy)benzyl)-2-oxo-5-(2-((p...)
Show SMILES F[#6]-[#6]-[#8]-c1ccc(-[#6]-[#7]-2-[#6](=O)\[#6](=[#6](/C#N)C#N)-c3cc(ccc-23)S(=O)(=O)[#7]-2-[#6]-[#6]-[#6@H]-2-[#6]-[#8]-c2cccnc2)cc1 |r|
Show InChI InChI=1S/C29H24FN5O5S/c30-10-13-39-23-5-3-20(4-6-23)18-34-27-8-7-25(14-26(27)28(29(34)36)21(15-31)16-32)41(37,38)35-12-9-22(35)19-40-24-2-1-11-33-17-24/h1-8,11,14,17,22H,9-10,12-13,18-19H2/t22-/m0/s1
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n/an/a 7.10n/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human caspase 3 by fluorometric assay

Bioorg Med Chem Lett 21: 2192-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.015
BindingDB Entry DOI: 10.7270/Q2TB176G
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))		BDBM50340540
PNG
((S)-2-(1-(4-(2-fluoroethoxy)benzyl)-2-oxo-5-(2-((p...)
Show SMILES F[#6]-[#6]-[#8]-c1ccc(-[#6]-[#7]-2-[#6](=O)\[#6](=[#6](/C#N)C#N)-c3cc(ccc-23)S(=O)(=O)[#7]-2-[#6]-[#6]-[#6]-[#6@H]-2-[#6]-[#8]-c2cccnc2)cc1 |r|
Show InChI InChI=1S/C30H26FN5O5S/c31-11-14-40-24-7-5-21(6-8-24)19-35-28-10-9-26(15-27(28)29(30(35)37)22(16-32)17-33)42(38,39)36-13-2-3-23(36)20-41-25-4-1-12-34-18-25/h1,4-10,12,15,18,23H,2-3,11,13-14,19-20H2/t23-/m0/s1
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n/an/a 7.5n/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human caspase 3 by fluorometric assay

Bioorg Med Chem Lett 21: 2192-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.015
BindingDB Entry DOI: 10.7270/Q2TB176G
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))		BDBM50216415
PNG
(2-{1-benzyl-2-oxo-5-[2-(pyridine-3-yloxymethyl)-py...)
Show SMILES O=[#6]1-[#7](-[#6]-c2ccccc2)-c2ccc(cc2\[#6]-1=[#6](/C#N)C#N)S(=O)(=O)[#7]-1-[#6]-[#6]-[#6]-[#6@H]-1-[#6]-[#8]-c1cccnc1
Show InChI InChI=1S/C28H23N5O4S/c29-15-21(16-30)27-25-14-24(10-11-26(25)32(28(27)34)18-20-6-2-1-3-7-20)38(35,36)33-13-5-8-22(33)19-37-23-9-4-12-31-17-23/h1-4,6-7,9-12,14,17,22H,5,8,13,18-19H2/t22-/m0/s1
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n/an/a 7.60n/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase 3

J Med Chem 50: 3751-5 (2007)


Article DOI: 10.1021/jm070506t
BindingDB Entry DOI: 10.7270/Q2JW8DMM
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))		BDBM50216419
PNG
(2-{1-(4-methoxy-benzyl)-2-oxo-5-[2-(pyridin-3-ylox...)
Show SMILES [#6]-[#8]-c1ccc(-[#6]-[#7]-2-[#6](=O)\[#6](=[#6](\C#N)C#N)-c3cc(ccc-23)S(=O)(=O)[#7]-2-[#6]-[#6]-[#6]-[#6@H]-2-[#6]-[#8]-c2cccnc2)cc1
Show InChI InChI=1S/C29H25N5O5S/c1-38-23-8-6-20(7-9-23)18-33-27-11-10-25(14-26(27)28(29(33)35)21(15-30)16-31)40(36,37)34-13-3-4-22(34)19-39-24-5-2-12-32-17-24/h2,5-12,14,17,22H,3-4,13,18-19H2,1H3/t22-/m0/s1
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n/an/a 7.80n/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase 3

J Med Chem 50: 3751-5 (2007)


Article DOI: 10.1021/jm070506t
BindingDB Entry DOI: 10.7270/Q2JW8DMM
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))		BDBM50216417
PNG
(2-{1-(4-hydroxy-benzyl)-2-oxo-5-[2-(pyridine-3-ylo...)
Show SMILES [#8]-c1ccc(-[#6]-[#7]-2-[#6](=O)\[#6](=[#6](\C#N)C#N)-c3cc(ccc-23)S(=O)(=O)[#7]-2-[#6]-[#6]-[#6]-[#6@H]-2-[#6]-[#8]-c2cccnc2)cc1
Show InChI InChI=1S/C28H23N5O5S/c29-14-20(15-30)27-25-13-24(9-10-26(25)32(28(27)35)17-19-5-7-22(34)8-6-19)39(36,37)33-12-2-3-21(33)18-38-23-4-1-11-31-16-23/h1,4-11,13,16,21,34H,2-3,12,17-18H2/t21-/m0/s1
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n/an/a 7.80n/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase 3

J Med Chem 50: 3751-5 (2007)


Article DOI: 10.1021/jm070506t
BindingDB Entry DOI: 10.7270/Q2JW8DMM
More data for this
Ligand-Target Pair
Caspase-6


(Homo sapiens (Human))		BDBM50340548
PNG
((4S,7S,10S,13S)-10-sec-butyl-7-(2-carboxyethyl)-13...)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](NC(C)=O)C(C)C)C(=O)N[C@@H](CC(O)=O)C=O |r|
Show InChI InChI=1S/C22H36N4O9/c1-6-12(4)19(22(35)24-14(10-27)9-17(31)32)26-20(33)15(7-8-16(29)30)25-21(34)18(11(2)3)23-13(5)28/h10-12,14-15,18-19H,6-9H2,1-5H3,(H,23,28)(H,24,35)(H,25,34)(H,26,33)(H,29,30)(H,31,32)/t12-,14-,15-,18-,19-/m0/s1
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n/an/a 8n/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of caspase 6 by fluorometric assay

Bioorg Med Chem Lett 21: 2192-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.015
BindingDB Entry DOI: 10.7270/Q2TB176G
More data for this
Ligand-Target Pair
Caspase-6


(Homo sapiens (Human))		BDBM10356
PNG
((4S)-4-{[(1S)-1-{[(2S)-1-carboxy-3-oxopropan-2-yl]...)
Show SMILES CCC(C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](NC(C)=O)C(C)C)C(=O)N[C@@H](CC(O)=O)C=O |r|
Show InChI InChI=1S/C22H36N4O9/c1-6-12(4)19(22(35)24-14(10-27)9-17(31)32)26-20(33)15(7-8-16(29)30)25-21(34)18(11(2)3)23-13(5)28/h10-12,14-15,18-19H,6-9H2,1-5H3,(H,23,28)(H,24,35)(H,25,34)(H,26,33)(H,29,30)(H,31,32)/t12?,14-,15-,18-,19-/m0/s1
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n/an/a 8n/an/an/an/an/an/a



Washington University



Assay Description
The caspase enzymatic activity was determined by measuring the accumulation of a fluorogenic product. All assays were prepared in 96-well format. Rec...

J Med Chem 52: 2188-91 (2009)


Article DOI: 10.1021/jm900135r
BindingDB Entry DOI: 10.7270/Q2B856G4
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))		BDBM10355
PNG
((3S)-3-[(2S)-2-[(2S)-2-[(2S)-2-acetamido-3-(4-hydr...)
Show SMILES CC(C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(O)=O)C=O |r|
Show InChI InChI=1S/C23H32N4O8/c1-12(2)20(23(35)24-13(3)21(33)26-16(11-28)10-19(31)32)27-22(34)18(25-14(4)29)9-15-5-7-17(30)8-6-15/h5-8,11-13,16,18,20,30H,9-10H2,1-4H3,(H,24,35)(H,25,29)(H,26,33)(H,27,34)(H,31,32)/t13-,16-,18-,20-/m0/s1
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n/an/a 8.10n/an/an/an/an/an/a



Washington University School of Medicine



Assay Description
The substrate peptides terminating in AMC are processed by caspases with or without inhibitors. The amount of AMC released was determined by using a ...

J Med Chem 48: 7637-47 (2005)


Article DOI: 10.1021/jm0506625
BindingDB Entry DOI: 10.7270/Q2V40SDN
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))		BDBM10355
PNG
((3S)-3-[(2S)-2-[(2S)-2-[(2S)-2-acetamido-3-(4-hydr...)
Show SMILES CC(C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(O)=O)C=O |r|
Show InChI InChI=1S/C23H32N4O8/c1-12(2)20(23(35)24-13(3)21(33)26-16(11-28)10-19(31)32)27-22(34)18(25-14(4)29)9-15-5-7-17(30)8-6-15/h5-8,11-13,16,18,20,30H,9-10H2,1-4H3,(H,24,35)(H,25,29)(H,26,33)(H,27,34)(H,31,32)/t13-,16-,18-,20-/m0/s1
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n/an/a 8.40n/an/an/an/a7.437



Washington University



Assay Description
The caspase enzymatic activity was determined by measuring the accumulation of a fluorogenic product. All assays were prepared in 96-well format. Rec...

J Med Chem 52: 2188-91 (2009)


Article DOI: 10.1021/jm900135r
BindingDB Entry DOI: 10.7270/Q2B856G4
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))		BDBM10341
PNG
((S)-1-(4-Methoxybenzyl)-5-(2-phenoxymethyl-azetidi...)
Show SMILES COc1ccc(CN2C(=O)C(=O)c3cc(ccc23)S(=O)(=O)N2CC[C@H]2COc2ccccc2)cc1 |r|
Show InChI InChI=1S/C26H24N2O6S/c1-33-20-9-7-18(8-10-20)16-27-24-12-11-22(15-23(24)25(29)26(27)30)35(31,32)28-14-13-19(28)17-34-21-5-3-2-4-6-21/h2-12,15,19H,13-14,16-17H2,1H3/t19-/m0/s1
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n/an/a 8.40n/an/an/an/an/an/a



Washington University School of Medicine



Assay Description
The substrate peptides terminating in AMC are processed by caspases with or without inhibitors. The amount of AMC released was determined by using a ...

J Med Chem 48: 7637-47 (2005)


Article DOI: 10.1021/jm0506625
BindingDB Entry DOI: 10.7270/Q2V40SDN
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))		BDBM10355
PNG
((3S)-3-[(2S)-2-[(2S)-2-[(2S)-2-acetamido-3-(4-hydr...)
Show SMILES CC(C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(O)=O)C=O |r|
Show InChI InChI=1S/C23H32N4O8/c1-12(2)20(23(35)24-13(3)21(33)26-16(11-28)10-19(31)32)27-22(34)18(25-14(4)29)9-15-5-7-17(30)8-6-15/h5-8,11-13,16,18,20,30H,9-10H2,1-4H3,(H,24,35)(H,25,29)(H,26,33)(H,27,34)(H,31,32)/t13-,16-,18-,20-/m0/s1
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n/an/a 8.40n/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of caspase 1 by fluorometric assay

Bioorg Med Chem Lett 21: 2192-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.015
BindingDB Entry DOI: 10.7270/Q2TB176G
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))		BDBM10353
PNG
(1-(4-Fluorobenzyl)-5-(2-(pyridin-3-yl-oxymethyl)-p...)
Show SMILES Fc1ccc(CN2C(=O)C(=O)c3cc(ccc23)S(=O)(=O)N2CCC[C@H]2COc2cccnc2)cc1 |r|
Show InChI InChI=1S/C25H22FN3O5S/c26-18-7-5-17(6-8-18)15-28-23-10-9-21(13-22(23)24(30)25(28)31)35(32,33)29-12-2-3-19(29)16-34-20-4-1-11-27-14-20/h1,4-11,13-14,19H,2-3,12,15-16H2/t19-/m0/s1
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n/an/a 8.40n/an/an/an/an/an/a



Washington University School of Medicine



Assay Description
The substrate peptides terminating in AMC are processed by caspases with or without inhibitors. The amount of AMC released was determined by using a ...

J Med Chem 48: 7637-47 (2005)


Article DOI: 10.1021/jm0506625
BindingDB Entry DOI: 10.7270/Q2V40SDN
More data for this
Ligand-Target Pair
Caspase-7


(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 |r|
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 8.5n/an/an/an/an/an/a



Washington University School of Medicine



Assay Description
The substrate peptides terminating in AMC are processed by caspases with or without inhibitors. The amount of AMC released was determined by using a ...

J Med Chem 48: 7637-47 (2005)


Article DOI: 10.1021/jm0506625
BindingDB Entry DOI: 10.7270/Q2V40SDN
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
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