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Compile Data Set for Download or QSAR

Found 741 hits with Last Name = 'wu' and Initial = 'jc'   
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))
BDBM50133876
PNG
((S)-3-{(S)-3-Methyl-2-[2-(naphthalen-1-yloxy)-acet...)
Show SMILES CC(C)[C@H](NC(=O)COc1cccc2ccccc12)C(=O)N[C@@H](CC(O)=O)C(=O)COc1cccc2ccccc12
Show InChI InChI=1S/C32H32N2O7/c1-20(2)31(34-29(36)19-41-28-16-8-12-22-10-4-6-14-24(22)28)32(39)33-25(17-30(37)38)26(35)18-40-27-15-7-11-21-9-3-5-13-23(21)27/h3-16,20,25,31H,17-19H2,1-2H3,(H,33,39)(H,34,36)(H,37,38)/t25-,31-/m0/s1
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7.10n/an/an/an/an/an/an/an/a



Idun Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Binding affinity of the compound was tested against caspase-3 (Csp-3)


Bioorg Med Chem Lett 13: 3623-6 (2003)


Article DOI: 10.1016/s0960-894x(03)00755-8
BindingDB Entry DOI: 10.7270/Q21835WJ
More data for this
Ligand-Target Pair
Caspase-1


(Mus musculus)
BDBM50133876
PNG
((S)-3-{(S)-3-Methyl-2-[2-(naphthalen-1-yloxy)-acet...)
Show SMILES CC(C)[C@H](NC(=O)COc1cccc2ccccc12)C(=O)N[C@@H](CC(O)=O)C(=O)COc1cccc2ccccc12
Show InChI InChI=1S/C32H32N2O7/c1-20(2)31(34-29(36)19-41-28-16-8-12-22-10-4-6-14-24(22)28)32(39)33-25(17-30(37)38)26(35)18-40-27-15-7-11-21-9-3-5-13-23(21)27/h3-16,20,25,31H,17-19H2,1-2H3,(H,33,39)(H,34,36)(H,37,38)/t25-,31-/m0/s1
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70n/an/an/an/an/an/an/an/a



Idun Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Binding affinity of the compound was tested against Murine caspase-1 (mCsp-1)


Bioorg Med Chem Lett 13: 3623-6 (2003)


Article DOI: 10.1016/s0960-894x(03)00755-8
BindingDB Entry DOI: 10.7270/Q21835WJ
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))
BDBM50133889
PNG
((S)-3-{(S)-3-Methyl-2-[2-(naphthalen-1-yloxy)-acet...)
Show SMILES CC(C)[C@H](NC(=O)COc1cccc2ccccc12)C(=O)N[C@@H](CC(O)=O)C(=O)COc1ccc2ccccc2c1
Show InChI InChI=1S/C32H32N2O7/c1-20(2)31(34-29(36)19-41-28-13-7-11-22-9-5-6-12-25(22)28)32(39)33-26(17-30(37)38)27(35)18-40-24-15-14-21-8-3-4-10-23(21)16-24/h3-16,20,26,31H,17-19H2,1-2H3,(H,33,39)(H,34,36)(H,37,38)/t26-,31-/m0/s1
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90n/an/an/an/an/an/an/an/a



Idun Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Binding affinity of the compound was tested against caspase-3 (Csp-3)


Bioorg Med Chem Lett 13: 3623-6 (2003)


Article DOI: 10.1016/s0960-894x(03)00755-8
BindingDB Entry DOI: 10.7270/Q21835WJ
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))
BDBM50133879
PNG
((S)-5-(Biphenyl-4-yloxy)-3-{(S)-3-methyl-2-[2-(nap...)
Show SMILES CC(C)[C@H](NC(=O)COc1cccc2ccccc12)C(=O)N[C@@H](CC(O)=O)C(=O)COc1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C34H34N2O7/c1-22(2)33(36-31(38)21-43-30-14-8-12-25-11-6-7-13-27(25)30)34(41)35-28(19-32(39)40)29(37)20-42-26-17-15-24(16-18-26)23-9-4-3-5-10-23/h3-18,22,28,33H,19-21H2,1-2H3,(H,35,41)(H,36,38)(H,39,40)/t28-,33-/m0/s1
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100n/an/an/an/an/an/an/an/a



Idun Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Binding affinity of the compound was tested against caspase-3 (Csp-3)


Bioorg Med Chem Lett 13: 3623-6 (2003)


Article DOI: 10.1016/s0960-894x(03)00755-8
BindingDB Entry DOI: 10.7270/Q21835WJ
More data for this
Ligand-Target Pair
Caspase-1


(Mus musculus)
BDBM50133879
PNG
((S)-5-(Biphenyl-4-yloxy)-3-{(S)-3-methyl-2-[2-(nap...)
Show SMILES CC(C)[C@H](NC(=O)COc1cccc2ccccc12)C(=O)N[C@@H](CC(O)=O)C(=O)COc1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C34H34N2O7/c1-22(2)33(36-31(38)21-43-30-14-8-12-25-11-6-7-13-27(25)30)34(41)35-28(19-32(39)40)29(37)20-42-26-17-15-24(16-18-26)23-9-4-3-5-10-23/h3-18,22,28,33H,19-21H2,1-2H3,(H,35,41)(H,36,38)(H,39,40)/t28-,33-/m0/s1
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2.68E+3n/an/an/an/an/an/an/an/a



Idun Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Binding affinity of the compound was tested against Murine caspase-1 (mCsp-1)


Bioorg Med Chem Lett 13: 3623-6 (2003)


Article DOI: 10.1016/s0960-894x(03)00755-8
BindingDB Entry DOI: 10.7270/Q21835WJ
More data for this
Ligand-Target Pair
Caspase-1


(Mus musculus)
BDBM50133889
PNG
((S)-3-{(S)-3-Methyl-2-[2-(naphthalen-1-yloxy)-acet...)
Show SMILES CC(C)[C@H](NC(=O)COc1cccc2ccccc12)C(=O)N[C@@H](CC(O)=O)C(=O)COc1ccc2ccccc2c1
Show InChI InChI=1S/C32H32N2O7/c1-20(2)31(34-29(36)19-41-28-13-7-11-22-9-5-6-12-25(22)28)32(39)33-26(17-30(37)38)27(35)18-40-24-15-14-21-8-3-4-10-23(21)16-24/h3-16,20,26,31H,17-19H2,1-2H3,(H,33,39)(H,34,36)(H,37,38)/t26-,31-/m0/s1
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3.17E+3n/an/an/an/an/an/an/an/a



Idun Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Binding affinity of the compound was tested against Murine caspase-1 (mCsp-1)


Bioorg Med Chem Lett 13: 3623-6 (2003)


Article DOI: 10.1016/s0960-894x(03)00755-8
BindingDB Entry DOI: 10.7270/Q21835WJ
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50206900
PNG
(CHEMBL3895181)
Show SMILES CC#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(ccc4[C@H]3[C@H](C[C@]12C)OCC=C)C(=O)Nc1cccnc1C
Show InChI InChI=1S/C31H36N2O3/c1-5-14-31(35)15-13-25-24-12-9-21-18-22(29(34)33-26-8-7-16-32-20(26)3)10-11-23(21)28(24)27(36-17-6-2)19-30(25,31)4/h6-8,10-11,16,18,24-25,27-28,35H,2,9,12-13,15,17,19H2,1,3-4H3,(H,33,34)/t24-,25-,27-,28+,30-,31-/m0/s1
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n/an/a 0.0300n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Antagonist activity at GR in human HepG2 cells assessed as inhibition of protein mediated-transcriptional activity by MMTV-promoter driven luciferase...


Bioorg Med Chem Lett 27: 347-353 (2017)


Article DOI: 10.1016/j.bmcl.2016.11.007
BindingDB Entry DOI: 10.7270/Q24B339Q
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50206950
PNG
(CHEMBL3933702)
Show SMILES CC#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(ccc4[C@H]3[C@H](C[C@]12C)OCc1ccc(Cl)cc1)C(=O)Nc1cccnc1C
Show InChI InChI=1S/C35H37ClN2O3/c1-4-16-35(40)17-15-29-28-14-9-24-19-25(33(39)38-30-6-5-18-37-22(30)2)10-13-27(24)32(28)31(20-34(29,35)3)41-21-23-7-11-26(36)12-8-23/h5-8,10-13,18-19,28-29,31-32,40H,9,14-15,17,20-21H2,1-3H3,(H,38,39)/t28-,29-,31-,32+,34-,35-/m0/s1
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n/an/a 0.0700n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Antagonist activity at GR in human HepG2 cells assessed as inhibition of protein mediated-transcriptional activity by MMTV-promoter driven luciferase...


Bioorg Med Chem Lett 27: 347-353 (2017)


Article DOI: 10.1016/j.bmcl.2016.11.007
BindingDB Entry DOI: 10.7270/Q24B339Q
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50206947
PNG
(CHEMBL3966490)
Show SMILES CC#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(ccc4[C@H]3[C@H](C[C@]12C)OCc1ccccc1)C(=O)Nc1cccnc1C
Show InChI InChI=1S/C35H38N2O3/c1-4-17-35(39)18-16-29-28-15-12-25-20-26(33(38)37-30-11-8-19-36-23(30)2)13-14-27(25)32(28)31(21-34(29,35)3)40-22-24-9-6-5-7-10-24/h5-11,13-14,19-20,28-29,31-32,39H,12,15-16,18,21-22H2,1-3H3,(H,37,38)/t28-,29-,31-,32+,34-,35-/m0/s1
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n/an/a 0.400n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Antagonist activity at GR in human HepG2 cells assessed as inhibition of protein mediated-transcriptional activity by MMTV-promoter driven luciferase...


Bioorg Med Chem Lett 27: 347-353 (2017)


Article DOI: 10.1016/j.bmcl.2016.11.007
BindingDB Entry DOI: 10.7270/Q24B339Q
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50206952
PNG
(CHEMBL3907029)
Show SMILES CC#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(ccc4[C@H]3[C@H](C[C@]12C)OCc1cccc(Cl)c1)C(=O)Nc1cccnc1C
Show InChI InChI=1S/C35H37ClN2O3/c1-4-15-35(40)16-14-29-28-13-10-24-19-25(33(39)38-30-9-6-17-37-22(30)2)11-12-27(24)32(28)31(20-34(29,35)3)41-21-23-7-5-8-26(36)18-23/h5-9,11-12,17-19,28-29,31-32,40H,10,13-14,16,20-21H2,1-3H3,(H,38,39)/t28-,29-,31-,32+,34-,35-/m0/s1
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n/an/a 0.900n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Antagonist activity at GR in human HepG2 cells assessed as inhibition of protein mediated-transcriptional activity by MMTV-promoter driven luciferase...


Bioorg Med Chem Lett 27: 347-353 (2017)


Article DOI: 10.1016/j.bmcl.2016.11.007
BindingDB Entry DOI: 10.7270/Q24B339Q
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50206951
PNG
(CHEMBL3904106)
Show SMILES CC#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(ccc4[C@H]3[C@H](C[C@]12C)OCc1ccccc1Cl)C(=O)Nc1cccnc1C
Show InChI InChI=1S/C35H37ClN2O3/c1-4-16-35(40)17-15-28-27-14-11-23-19-24(33(39)38-30-10-7-18-37-22(30)2)12-13-26(23)32(27)31(20-34(28,35)3)41-21-25-8-5-6-9-29(25)36/h5-10,12-13,18-19,27-28,31-32,40H,11,14-15,17,20-21H2,1-3H3,(H,38,39)/t27-,28-,31-,32+,34-,35-/m0/s1
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n/an/a 1.40n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Antagonist activity at GR in human HepG2 cells assessed as inhibition of protein mediated-transcriptional activity by MMTV-promoter driven luciferase...


Bioorg Med Chem Lett 27: 347-353 (2017)


Article DOI: 10.1016/j.bmcl.2016.11.007
BindingDB Entry DOI: 10.7270/Q24B339Q
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM84796
PNG
(PF-00215924)
Show SMILES Clc1ccc(cc1)-c1c[nH]c(n1)-c1cc2ccccc2cn1
Show InChI InChI=1S/C18H14ClN3/c19-15-7-5-12(6-8-15)17-11-21-18(22-17)16-9-13-3-1-2-4-14(13)10-20-16/h1-8,10-11,16,20H,9H2/q-1/t16-/m0/s1
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n/an/a 1.80n/an/an/an/a7.525



Pfizer Inc.



Assay Description
Inhibition of active p38a MAP kinase by inhibitors was determinedusing a p38a cascade activity assay. A 30-lL reaction mixture wasprepared containing...


Chem Biol Drug Des 74: 547-59 (2009)


Article DOI: 10.1111/j.1747-0285.2009.00884.x
BindingDB Entry DOI: 10.7270/Q2930RPH
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))
BDBM50119218
PNG
(4-Benzyloxycarbonylamino-4-[1-(2-hydroxy-5-oxo-tet...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)OCc1ccccc1)C(=O)N[C@H]1CC(=O)OC1O
Show InChI InChI=1S/C23H31N3O9/c1-13(2)10-16(21(31)25-17-11-19(29)35-22(17)32)24-20(30)15(8-9-18(27)28)26-23(33)34-12-14-6-4-3-5-7-14/h3-7,13,15-17,22,32H,8-12H2,1-2H3,(H,24,30)(H,25,31)(H,26,33)(H,27,28)/t15-,16-,17-,22?/m0/s1
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n/an/a 2.30n/an/an/an/an/an/a



Idun Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibitory concentration of compound required against Caspase-3 compared to acylated dipeptides


Bioorg Med Chem Lett 12: 2969-71 (2002)


Article DOI: 10.1016/s0960-894x(02)00629-7
BindingDB Entry DOI: 10.7270/Q289157S
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))
BDBM50119218
PNG
(4-Benzyloxycarbonylamino-4-[1-(2-hydroxy-5-oxo-tet...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)OCc1ccccc1)C(=O)N[C@H]1CC(=O)OC1O
Show InChI InChI=1S/C23H31N3O9/c1-13(2)10-16(21(31)25-17-11-19(29)35-22(17)32)24-20(30)15(8-9-18(27)28)26-23(33)34-12-14-6-4-3-5-7-14/h3-7,13,15-17,22,32H,8-12H2,1-2H3,(H,24,30)(H,25,31)(H,26,33)(H,27,28)/t15-,16-,17-,22?/m0/s1
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n/an/a 2.30n/an/an/an/an/an/a



Idun Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibitory concentration of compound required against Caspase-3 enzyme compared to acylated dipeptides


Bioorg Med Chem Lett 12: 2973-5 (2002)


Article DOI: 10.1016/s0960-894x(02)00630-3
BindingDB Entry DOI: 10.7270/Q24M93VX
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))
BDBM50072047
PNG
(4-(2-Acetylamino-3-carboxy-propionylamino)-4-[1-((...)
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]1CC(=O)OC1O
Show InChI InChI=1S/C20H30N4O11/c1-8(2)16(19(33)23-12-7-15(30)35-20(12)34)24-17(31)10(4-5-13(26)27)22-18(32)11(6-14(28)29)21-9(3)25/h8,10-12,16,20,34H,4-7H2,1-3H3,(H,21,25)(H,22,32)(H,23,33)(H,24,31)(H,26,27)(H,28,29)/t10-,11-,12-,16-,20?/m0/s1
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n/an/a 3.5n/an/an/an/an/an/a



Idun Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibitory concentration of compound required against Caspase-3 enzyme compared to acylated dipeptides


Bioorg Med Chem Lett 12: 2973-5 (2002)


Article DOI: 10.1016/s0960-894x(02)00630-3
BindingDB Entry DOI: 10.7270/Q24M93VX
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))
BDBM50119245
PNG
(4-(2-Acetylamino-2-carboxy-acetylamino)-4-[1-(2-hy...)
Show SMILES CC(C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](NC(C)=O)C(O)=O)C(=O)N[C@H]1CC(=O)OC1O
Show InChI InChI=1S/C19H28N4O11/c1-7(2)13(16(29)22-10-6-12(27)34-19(10)33)23-15(28)9(4-5-11(25)26)21-17(30)14(18(31)32)20-8(3)24/h7,9-10,13-14,19,33H,4-6H2,1-3H3,(H,20,24)(H,21,30)(H,22,29)(H,23,28)(H,25,26)(H,31,32)/t9-,10-,13-,14+,19?/m0/s1
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n/an/a 3.5n/an/an/an/an/an/a



Idun Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibitory concentration of compound required against Caspase-3 compared to acylated dipeptides


Bioorg Med Chem Lett 12: 2969-71 (2002)


Article DOI: 10.1016/s0960-894x(02)00629-7
BindingDB Entry DOI: 10.7270/Q289157S
More data for this
Ligand-Target Pair
Caspase-6


(Homo sapiens (Human))
BDBM50119267
PNG
(4-[1-(2-Hydroxy-5-oxo-tetrahydro-furan-3-ylcarbamo...)
Show SMILES CC(C)CC(NC(=O)[C@H](CCC(O)=O)Oc1cccc2ccccc12)C(=O)N[C@H]1CC(=O)OC1O
Show InChI InChI=1S/C25H30N2O8/c1-14(2)12-17(23(31)27-18-13-22(30)35-25(18)33)26-24(32)20(10-11-21(28)29)34-19-9-5-7-15-6-3-4-8-16(15)19/h3-9,14,17-18,20,25,33H,10-13H2,1-2H3,(H,26,32)(H,27,31)(H,28,29)/t17?,18-,20-,25?/m0/s1
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n/an/a 3.5n/an/an/an/an/an/a



Idun Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Caspase-6


Bioorg Med Chem Lett 12: 2973-5 (2002)


Article DOI: 10.1016/s0960-894x(02)00630-3
BindingDB Entry DOI: 10.7270/Q24M93VX
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))
BDBM50119267
PNG
(4-[1-(2-Hydroxy-5-oxo-tetrahydro-furan-3-ylcarbamo...)
Show SMILES CC(C)CC(NC(=O)[C@H](CCC(O)=O)Oc1cccc2ccccc12)C(=O)N[C@H]1CC(=O)OC1O
Show InChI InChI=1S/C25H30N2O8/c1-14(2)12-17(23(31)27-18-13-22(30)35-25(18)33)26-24(32)20(10-11-21(28)29)34-19-9-5-7-15-6-3-4-8-16(15)19/h3-9,14,17-18,20,25,33H,10-13H2,1-2H3,(H,26,32)(H,27,31)(H,28,29)/t17?,18-,20-,25?/m0/s1
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n/an/a 3.80n/an/an/an/an/an/a



Idun Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Caspase-3


Bioorg Med Chem Lett 12: 2973-5 (2002)


Article DOI: 10.1016/s0960-894x(02)00630-3
BindingDB Entry DOI: 10.7270/Q24M93VX
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50323438
PNG
(4-(3-(3-tert-butyl-5-(3-naphthalen-1-ylureido)-1H-...)
Show SMILES CC(C)(C)c1cc(NC(=O)Nc2cccc3ccccc23)n(n1)-c1cccc(CNC(=O)CCC(O)=O)c1
Show InChI InChI=1S/C29H31N5O4/c1-29(2,3)24-17-25(32-28(38)31-23-13-7-10-20-9-4-5-12-22(20)23)34(33-24)21-11-6-8-19(16-21)18-30-26(35)14-15-27(36)37/h4-13,16-17H,14-15,18H2,1-3H3,(H,30,35)(H,36,37)(H2,31,32,38)
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n/an/a 5n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of unactive p38alpha


Bioorg Med Chem Lett 20: 4885-91 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.073
BindingDB Entry DOI: 10.7270/Q2Z31ZT2
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50005603
PNG
(CHEMBL3234630)
Show SMILES Oc1ccc(cc1)C(=N/c1ccccc1Cl)\c1ccc(O)cc1O
Show InChI InChI=1S/C19H14ClNO3/c20-16-3-1-2-4-17(16)21-19(12-5-7-13(22)8-6-12)15-10-9-14(23)11-18(15)24/h1-11,22-24H/b21-19+
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n/an/a 6n/an/an/an/an/an/a



Key Laboratory of Combinatorial Biosynthesis and Drug Discovery (Wuhan University)

Curated by ChEMBL


Assay Description
Antagonist activity at ERbeta (unknown origin) expressed in human HepG2 cells assessed as inhibition of 17beta-estradiol-induced transcriptional acti...


J Med Chem 57: 3532-45 (2014)


Article DOI: 10.1021/jm500268j
BindingDB Entry DOI: 10.7270/Q2MS3V9N
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50323438
PNG
(4-(3-(3-tert-butyl-5-(3-naphthalen-1-ylureido)-1H-...)
Show SMILES CC(C)(C)c1cc(NC(=O)Nc2cccc3ccccc23)n(n1)-c1cccc(CNC(=O)CCC(O)=O)c1
Show InChI InChI=1S/C29H31N5O4/c1-29(2,3)24-17-25(32-28(38)31-23-13-7-10-20-9-4-5-12-22(20)23)34(33-24)21-11-6-8-19(16-21)18-30-26(35)14-15-27(36)37/h4-13,16-17H,14-15,18H2,1-3H3,(H,30,35)(H,36,37)(H2,31,32,38)
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n/an/a 6n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of active p38alpha


Bioorg Med Chem Lett 20: 4885-91 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.073
BindingDB Entry DOI: 10.7270/Q2Z31ZT2
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50005588
PNG
(CHEMBL140411 | CHEMBL3234614)
Show SMILES Cc1ccccc1N=C(c1ccc(O)cc1)c1ccc(O)cc1
Show InChI InChI=1S/C20H17NO2/c1-14-4-2-3-5-19(14)21-20(15-6-10-17(22)11-7-15)16-8-12-18(23)13-9-16/h2-13,22-23H,1H3
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n/an/a 6n/an/an/an/an/an/a



Key Laboratory of Combinatorial Biosynthesis and Drug Discovery (Wuhan University)

Curated by ChEMBL


Assay Description
Antagonist activity at ERbeta (unknown origin) expressed in human HepG2 cells assessed as inhibition of 17beta-estradiol-induced transcriptional acti...


J Med Chem 57: 3532-45 (2014)


Article DOI: 10.1021/jm500268j
BindingDB Entry DOI: 10.7270/Q2MS3V9N
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50005596
PNG
(CHEMBL3234622)
Show SMILES Oc1ccc(cc1)C(=Nc1ccc(Br)cc1)c1ccc(O)cc1
Show InChI InChI=1S/C19H14BrNO2/c20-15-5-7-16(8-6-15)21-19(13-1-9-17(22)10-2-13)14-3-11-18(23)12-4-14/h1-12,22-23H
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n/an/a 6n/an/an/an/an/an/a



Key Laboratory of Combinatorial Biosynthesis and Drug Discovery (Wuhan University)

Curated by ChEMBL


Assay Description
Antagonist activity at ERbeta (unknown origin) expressed in human HepG2 cells assessed as inhibition of 17beta-estradiol-induced transcriptional acti...


J Med Chem 57: 3532-45 (2014)


Article DOI: 10.1021/jm500268j
BindingDB Entry DOI: 10.7270/Q2MS3V9N
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50005598
PNG
(CHEMBL3234626)
Show SMILES Oc1ccc(cc1)C(=N/c1ccccc1)\c1ccc(O)cc1O
Show InChI InChI=1S/C19H15NO3/c21-15-8-6-13(7-9-15)19(20-14-4-2-1-3-5-14)17-11-10-16(22)12-18(17)23/h1-12,21-23H/b20-19+
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n/an/a 6n/an/an/an/an/an/a



Key Laboratory of Combinatorial Biosynthesis and Drug Discovery (Wuhan University)

Curated by ChEMBL


Assay Description
Antagonist activity at ERbeta (unknown origin) expressed in human HepG2 cells assessed as inhibition of 17beta-estradiol-induced transcriptional acti...


J Med Chem 57: 3532-45 (2014)


Article DOI: 10.1021/jm500268j
BindingDB Entry DOI: 10.7270/Q2MS3V9N
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM84788
PNG
((9a) BIRB796)
Show SMILES Cc1ccc(cc1C(O)=O)C(=O)NC(C)(O)NCc1ccc(cc1)-n1nc(cc1NC(=O)Nc1ccccc1)C(C)(C)C
Show InChI InChI=1S/C32H35N6O5/c1-20-11-14-22(17-25(20)29(40)41)28(39)36-32(5,43)33-19-21-12-15-24(16-13-21)38-27(18-26(37-38)31(2,3)4)35-30(42)34-23-9-7-6-8-10-23/h6-18H,19H2,1-5H3,(H,40,41)(H2,34,35,42)(H2,33,36,39,43)
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n/an/a 6n/an/an/an/a7.525



Pfizer Inc.



Assay Description
Binding of inhibitors to unactivated p38a that leads to decreasedphosphorylation of p38alpha by MKK6 was determined by measuringthe activated p38alph...


Chem Biol Drug Des 74: 547-59 (2009)


Article DOI: 10.1111/j.1747-0285.2009.00884.x
BindingDB Entry DOI: 10.7270/Q2930RPH
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50323416
PNG
(2-acetamido-N-(3-(3-tert-butyl-5-(3-phenylureido)-...)
Show SMILES CC(=O)NCC(=O)NCc1cccc(c1)-n1nc(cc1NC(=O)Nc1ccccc1)C(C)(C)C
Show InChI InChI=1S/C25H30N6O3/c1-17(32)26-16-23(33)27-15-18-9-8-12-20(13-18)31-22(14-21(30-31)25(2,3)4)29-24(34)28-19-10-6-5-7-11-19/h5-14H,15-16H2,1-4H3,(H,26,32)(H,27,33)(H2,28,29,34)
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n/an/a 6n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of unactive p38alpha


Bioorg Med Chem Lett 20: 4885-91 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.073
BindingDB Entry DOI: 10.7270/Q2Z31ZT2
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM50119218
PNG
(4-Benzyloxycarbonylamino-4-[1-(2-hydroxy-5-oxo-tet...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)OCc1ccccc1)C(=O)N[C@H]1CC(=O)OC1O
Show InChI InChI=1S/C23H31N3O9/c1-13(2)10-16(21(31)25-17-11-19(29)35-22(17)32)24-20(30)15(8-9-18(27)28)26-23(33)34-12-14-6-4-3-5-7-14/h3-7,13,15-17,22,32H,8-12H2,1-2H3,(H,24,30)(H,25,31)(H,26,33)(H,27,28)/t15-,16-,17-,22?/m0/s1
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n/an/a 6.5n/an/an/an/an/an/a



Idun Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibitory concentration of compound required against Caspase-1 enzyme compared to acylated dipeptides


Bioorg Med Chem Lett 12: 2973-5 (2002)


Article DOI: 10.1016/s0960-894x(02)00630-3
BindingDB Entry DOI: 10.7270/Q24M93VX
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM50119218
PNG
(4-Benzyloxycarbonylamino-4-[1-(2-hydroxy-5-oxo-tet...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)OCc1ccccc1)C(=O)N[C@H]1CC(=O)OC1O
Show InChI InChI=1S/C23H31N3O9/c1-13(2)10-16(21(31)25-17-11-19(29)35-22(17)32)24-20(30)15(8-9-18(27)28)26-23(33)34-12-14-6-4-3-5-7-14/h3-7,13,15-17,22,32H,8-12H2,1-2H3,(H,24,30)(H,25,31)(H,26,33)(H,27,28)/t15-,16-,17-,22?/m0/s1
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n/an/a 6.5n/an/an/an/an/an/a



Idun Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibitory concentration of compound required against Caspase-1 compared to acylated dipeptides


Bioorg Med Chem Lett 12: 2969-71 (2002)


Article DOI: 10.1016/s0960-894x(02)00629-7
BindingDB Entry DOI: 10.7270/Q289157S
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50005595
PNG
(CHEMBL3234621)
Show SMILES Oc1ccc(cc1)C(=Nc1ccc(F)cc1)c1ccc(O)cc1
Show InChI InChI=1S/C19H14FNO2/c20-15-5-7-16(8-6-15)21-19(13-1-9-17(22)10-2-13)14-3-11-18(23)12-4-14/h1-12,22-23H
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n/an/a 7n/an/an/an/an/an/a



Key Laboratory of Combinatorial Biosynthesis and Drug Discovery (Wuhan University)

Curated by ChEMBL


Assay Description
Antagonist activity at ERbeta (unknown origin) expressed in human HepG2 cells assessed as inhibition of 17beta-estradiol-induced transcriptional acti...


J Med Chem 57: 3532-45 (2014)


Article DOI: 10.1021/jm500268j
BindingDB Entry DOI: 10.7270/Q2MS3V9N
More data for this
Ligand-Target Pair
Caspase-8


(Homo sapiens (Human))
BDBM50145622
PNG
((S)-3-{(S)-4-Methyl-2-[2-(naphthalen-1-ylamino)-ac...)
Show SMILES CC(C)C[C@H](NC(=O)CNc1cccc2ccccc12)C(=O)N[C@@H](CC(O)=O)C=O
Show InChI InChI=1S/C22H27N3O5/c1-14(2)10-19(22(30)24-16(13-26)11-21(28)29)25-20(27)12-23-18-9-5-7-15-6-3-4-8-17(15)18/h3-9,13-14,16,19,23H,10-12H2,1-2H3,(H,24,30)(H,25,27)(H,28,29)/t16-,19-/m0/s1
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n/an/a 7n/an/an/an/an/an/a



Idun Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Binding affinity of the compound towards human Caspase-8


Bioorg Med Chem Lett 14: 2685-91 (2004)


Article DOI: 10.1016/j.bmcl.2003.12.106
BindingDB Entry DOI: 10.7270/Q2BP027K
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM84786
PNG
((10a) BIRB796)
Show SMILES Cc1cc(ccc1C(O)=O)C(=O)NC(C)(O)NCc1ccc(cc1)-n1nc(cc1NC(=O)Nc1ccccc1)C(C)(C)C
Show InChI InChI=1S/C32H35N6O5/c1-20-17-22(13-16-25(20)29(40)41)28(39)36-32(5,43)33-19-21-11-14-24(15-12-21)38-27(18-26(37-38)31(2,3)4)35-30(42)34-23-9-7-6-8-10-23/h6-18H,19H2,1-5H3,(H,40,41)(H2,34,35,42)(H2,33,36,39,43)
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n/an/a 7n/an/an/an/a7.525



Pfizer Inc.



Assay Description
Binding of inhibitors to unactivated p38a that leads to decreasedphosphorylation of p38alpha by MKK6 was determined by measuringthe activated p38alph...


Chem Biol Drug Des 74: 547-59 (2009)


Article DOI: 10.1111/j.1747-0285.2009.00884.x
BindingDB Entry DOI: 10.7270/Q2930RPH
More data for this
Ligand-Target Pair
Caspase-8


(Homo sapiens (Human))
BDBM50119262
PNG
(4-Methyl-2-[2-(naphthalen-1-ylamino)-acetylamino]-...)
Show SMILES CC(C)CC(NC(=O)CNc1cccc2ccccc12)C(=O)N[C@H]1CC(=O)OC1O
Show InChI InChI=1S/C22H27N3O5/c1-13(2)10-17(21(28)25-18-11-20(27)30-22(18)29)24-19(26)12-23-16-9-5-7-14-6-3-4-8-15(14)16/h3-9,13,17-18,22-23,29H,10-12H2,1-2H3,(H,24,26)(H,25,28)/t17?,18-,22?/m0/s1
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n/an/a 7.60n/an/an/an/an/an/a



Idun Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Caspase-8 enzyme


Bioorg Med Chem Lett 12: 2973-5 (2002)


Article DOI: 10.1016/s0960-894x(02)00630-3
BindingDB Entry DOI: 10.7270/Q24M93VX
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM84782
PNG
((5a) BIRB796)
Show SMILES CC(=O)c1cc(ccc1C)C(=O)NCc1ccc(cc1)-n1nc(cc1NC(=O)Nc1cccc2ccccc12)C(C)(C)C
Show InChI InChI=1S/C35H35N5O3/c1-22-13-16-26(19-29(22)23(2)41)33(42)36-21-24-14-17-27(18-15-24)40-32(20-31(39-40)35(3,4)5)38-34(43)37-30-12-8-10-25-9-6-7-11-28(25)30/h6-20H,21H2,1-5H3,(H,36,42)(H2,37,38,43)
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n/an/a 8n/an/an/an/a7.525



Pfizer Inc.



Assay Description
Binding of inhibitors to unactivated p38a that leads to decreasedphosphorylation of p38alpha by MKK6 was determined by measuringthe activated p38alph...


Chem Biol Drug Des 74: 547-59 (2009)


Article DOI: 10.1111/j.1747-0285.2009.00884.x
BindingDB Entry DOI: 10.7270/Q2930RPH
More data for this
Ligand-Target Pair
Inosine Monophosphate Dehydrogenase Type 2 (IMPDH2)


(Homo sapiens (Human))
BDBM50054042
PNG
((E)-6-(4-Hydroxy-7-methyl-3-oxo-6-vinyl-1,3-dihydr...)
Show SMILES C\C(CCC(O)=O)=C/Cc1c(O)c2C(=O)OCc2c(C)c1C=C
Show InChI InChI=1S/C18H20O5/c1-4-12-11(3)14-9-23-18(22)16(14)17(21)13(12)7-5-10(2)6-8-15(19)20/h4-5,21H,1,6-9H2,2-3H3,(H,19,20)/b10-5+
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n/an/a 8.51n/an/an/an/an/an/a



Syntex Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant inosine monophosphate dehydrogenase type II .


J Med Chem 39: 4181-96 (1996)


Article DOI: 10.1021/jm9603633
BindingDB Entry DOI: 10.7270/Q2668C8Q
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50005593
PNG
(CHEMBL3234619)
Show SMILES Oc1ccc(cc1)C(=Nc1ccc(Cl)cc1)c1ccc(O)cc1
Show InChI InChI=1S/C19H14ClNO2/c20-15-5-7-16(8-6-15)21-19(13-1-9-17(22)10-2-13)14-3-11-18(23)12-4-14/h1-12,22-23H
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n/an/a 9n/an/an/an/an/an/a



Key Laboratory of Combinatorial Biosynthesis and Drug Discovery (Wuhan University)

Curated by ChEMBL


Assay Description
Antagonist activity at ERbeta (unknown origin) expressed in human HepG2 cells assessed as inhibition of 17beta-estradiol-induced transcriptional acti...


J Med Chem 57: 3532-45 (2014)


Article DOI: 10.1021/jm500268j
BindingDB Entry DOI: 10.7270/Q2MS3V9N
More data for this
Ligand-Target Pair
Caspase-7


(Homo sapiens (Human))
BDBM50119218
PNG
(4-Benzyloxycarbonylamino-4-[1-(2-hydroxy-5-oxo-tet...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)OCc1ccccc1)C(=O)N[C@H]1CC(=O)OC1O
Show InChI InChI=1S/C23H31N3O9/c1-13(2)10-16(21(31)25-17-11-19(29)35-22(17)32)24-20(30)15(8-9-18(27)28)26-23(33)34-12-14-6-4-3-5-7-14/h3-7,13,15-17,22,32H,8-12H2,1-2H3,(H,24,30)(H,25,31)(H,26,33)(H,27,28)/t15-,16-,17-,22?/m0/s1
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n/an/a 10n/an/an/an/an/an/a



Idun Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibitory concentration of compound required against Caspase-7 compared to acylated dipeptides


Bioorg Med Chem Lett 12: 2969-71 (2002)


Article DOI: 10.1016/s0960-894x(02)00629-7
BindingDB Entry DOI: 10.7270/Q289157S
More data for this
Ligand-Target Pair
Caspase-7


(Homo sapiens (Human))
BDBM50119245
PNG
(4-(2-Acetylamino-2-carboxy-acetylamino)-4-[1-(2-hy...)
Show SMILES CC(C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](NC(C)=O)C(O)=O)C(=O)N[C@H]1CC(=O)OC1O
Show InChI InChI=1S/C19H28N4O11/c1-7(2)13(16(29)22-10-6-12(27)34-19(10)33)23-15(28)9(4-5-11(25)26)21-17(30)14(18(31)32)20-8(3)24/h7,9-10,13-14,19,33H,4-6H2,1-3H3,(H,20,24)(H,21,30)(H,22,29)(H,23,28)(H,25,26)(H,31,32)/t9-,10-,13-,14+,19?/m0/s1
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n/an/a 10n/an/an/an/an/an/a



Idun Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibitory concentration of compound required against Caspase-7 compared to acylated dipeptides


Bioorg Med Chem Lett 12: 2969-71 (2002)


Article DOI: 10.1016/s0960-894x(02)00629-7
BindingDB Entry DOI: 10.7270/Q289157S
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))
BDBM50145661
PNG
((S)-3-{(S)-4-Methyl-2-[(naphthalen-1-ylaminooxalyl...)
Show SMILES CC(C)C[C@H](NC(=O)C(=O)Nc1cccc2ccccc12)C(=O)N[C@@H](CC(O)=O)C=O
Show InChI InChI=1S/C22H25N3O6/c1-13(2)10-18(20(29)23-15(12-26)11-19(27)28)25-22(31)21(30)24-17-9-5-7-14-6-3-4-8-16(14)17/h3-9,12-13,15,18H,10-11H2,1-2H3,(H,23,29)(H,24,30)(H,25,31)(H,27,28)/t15-,18-/m0/s1
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n/an/a 10n/an/an/an/an/an/a



Idun Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Binding affinity of the compound towards human Caspase-3


Bioorg Med Chem Lett 14: 2685-91 (2004)


Article DOI: 10.1016/j.bmcl.2003.12.106
BindingDB Entry DOI: 10.7270/Q2BP027K
More data for this
Ligand-Target Pair
Caspase-6


(Homo sapiens (Human))
BDBM50119245
PNG
(4-(2-Acetylamino-2-carboxy-acetylamino)-4-[1-(2-hy...)
Show SMILES CC(C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](NC(C)=O)C(O)=O)C(=O)N[C@H]1CC(=O)OC1O
Show InChI InChI=1S/C19H28N4O11/c1-7(2)13(16(29)22-10-6-12(27)34-19(10)33)23-15(28)9(4-5-11(25)26)21-17(30)14(18(31)32)20-8(3)24/h7,9-10,13-14,19,33H,4-6H2,1-3H3,(H,20,24)(H,21,30)(H,22,29)(H,23,28)(H,25,26)(H,31,32)/t9-,10-,13-,14+,19?/m0/s1
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n/an/a 10n/an/an/an/an/an/a



Idun Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibitory concentration of compound required against Caspase-6 compared to acylated dipeptides


Bioorg Med Chem Lett 12: 2969-71 (2002)


Article DOI: 10.1016/s0960-894x(02)00629-7
BindingDB Entry DOI: 10.7270/Q289157S
More data for this
Ligand-Target Pair
Caspase-6


(Homo sapiens (Human))
BDBM50072047
PNG
(4-(2-Acetylamino-3-carboxy-propionylamino)-4-[1-((...)
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]1CC(=O)OC1O
Show InChI InChI=1S/C20H30N4O11/c1-8(2)16(19(33)23-12-7-15(30)35-20(12)34)24-17(31)10(4-5-13(26)27)22-18(32)11(6-14(28)29)21-9(3)25/h8,10-12,16,20,34H,4-7H2,1-3H3,(H,21,25)(H,22,32)(H,23,33)(H,24,31)(H,26,27)(H,28,29)/t10-,11-,12-,16-,20?/m0/s1
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n/an/a 10n/an/an/an/an/an/a



Idun Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibitory concentration of compound required against Caspase-6 enzyme compared to acylated dipeptides


Bioorg Med Chem Lett 12: 2973-5 (2002)


Article DOI: 10.1016/s0960-894x(02)00630-3
BindingDB Entry DOI: 10.7270/Q24M93VX
More data for this
Ligand-Target Pair
Caspase-7


(Homo sapiens (Human))
BDBM50072047
PNG
(4-(2-Acetylamino-3-carboxy-propionylamino)-4-[1-((...)
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]1CC(=O)OC1O
Show InChI InChI=1S/C20H30N4O11/c1-8(2)16(19(33)23-12-7-15(30)35-20(12)34)24-17(31)10(4-5-13(26)27)22-18(32)11(6-14(28)29)21-9(3)25/h8,10-12,16,20,34H,4-7H2,1-3H3,(H,21,25)(H,22,32)(H,23,33)(H,24,31)(H,26,27)(H,28,29)/t10-,11-,12-,16-,20?/m0/s1
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n/an/a 10n/an/an/an/an/an/a



Idun Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibitory concentration of compound required against Caspase-7 enzyme compared to acylated dipeptides


Bioorg Med Chem Lett 12: 2973-5 (2002)


Article DOI: 10.1016/s0960-894x(02)00630-3
BindingDB Entry DOI: 10.7270/Q24M93VX
More data for this
Ligand-Target Pair
Caspase-7


(Homo sapiens (Human))
BDBM50119218
PNG
(4-Benzyloxycarbonylamino-4-[1-(2-hydroxy-5-oxo-tet...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)OCc1ccccc1)C(=O)N[C@H]1CC(=O)OC1O
Show InChI InChI=1S/C23H31N3O9/c1-13(2)10-16(21(31)25-17-11-19(29)35-22(17)32)24-20(30)15(8-9-18(27)28)26-23(33)34-12-14-6-4-3-5-7-14/h3-7,13,15-17,22,32H,8-12H2,1-2H3,(H,24,30)(H,25,31)(H,26,33)(H,27,28)/t15-,16-,17-,22?/m0/s1
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n/an/a 10n/an/an/an/an/an/a



Idun Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibitory concentration of compound required against Caspase-7 enzyme compared to acylated dipeptides


Bioorg Med Chem Lett 12: 2973-5 (2002)


Article DOI: 10.1016/s0960-894x(02)00630-3
BindingDB Entry DOI: 10.7270/Q24M93VX
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM84791
PNG
((11a) BIRB796)
Show SMILES Cc1ccc(cc1C(O)=O)C(=O)NC(=O)NCc1ccc(cc1)-n1nc(cc1NC(=O)Nc1ccccc1)C(C)(C)C
Show InChI InChI=1S/C33H38N6O5/c1-21-12-15-23(18-26(21)30(41)42)29(40)37-33(5,6,44)34-20-22-13-16-25(17-14-22)39-28(19-27(38-39)32(2,3)4)36-31(43)35-24-10-8-7-9-11-24/h7-19H,20H2,1-6H3,(H,41,42)(H2,35,36,43)(H2,34,37,40,44)
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n/an/a 11n/an/an/an/a7.525



Pfizer Inc.



Assay Description
Binding of inhibitors to unactivated p38a that leads to decreasedphosphorylation of p38alpha by MKK6 was determined by measuringthe activated p38alph...


Chem Biol Drug Des 74: 547-59 (2009)


Article DOI: 10.1111/j.1747-0285.2009.00884.x
BindingDB Entry DOI: 10.7270/Q2930RPH
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM84785
PNG
((7a) BIRB796)
Show SMILES Cc1ccc(cc1C(O)=O)C(=O)NCc1ccc(cc1)-n1nc(cc1NC(=O)Nc1cccc2ccccc12)C(C)(C)C
Show InChI InChI=1S/C34H33N5O4/c1-21-12-15-24(18-27(21)32(41)42)31(40)35-20-22-13-16-25(17-14-22)39-30(19-29(38-39)34(2,3)4)37-33(43)36-28-11-7-9-23-8-5-6-10-26(23)28/h5-19H,20H2,1-4H3,(H,35,40)(H,41,42)(H2,36,37,43)
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n/an/a 11n/an/an/an/a7.525



Pfizer Inc.



Assay Description
Binding of inhibitors to unactivated p38a that leads to decreasedphosphorylation of p38alpha by MKK6 was determined by measuringthe activated p38alph...


Chem Biol Drug Des 74: 547-59 (2009)


Article DOI: 10.1111/j.1747-0285.2009.00884.x
BindingDB Entry DOI: 10.7270/Q2930RPH
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM84784
PNG
((6a) BIRB796 | (8a) BIRB796)
Show SMILES Cc1cc(ccc1C(O)=O)C(=O)NCc1ccc(cc1)-n1nc(cc1NC(=O)Nc1cccc2ccccc12)C(C)(C)C
Show InChI InChI=1S/C34H33N5O4/c1-21-18-24(14-17-26(21)32(41)42)31(40)35-20-22-12-15-25(16-13-22)39-30(19-29(38-39)34(2,3)4)37-33(43)36-28-11-7-9-23-8-5-6-10-27(23)28/h5-19H,20H2,1-4H3,(H,35,40)(H,41,42)(H2,36,37,43)
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n/an/a 11n/an/an/an/a7.525



Pfizer Inc.



Assay Description
Binding of inhibitors to unactivated p38a that leads to decreasedphosphorylation of p38alpha by MKK6 was determined by measuringthe activated p38alph...


Chem Biol Drug Des 74: 547-59 (2009)


Article DOI: 10.1111/j.1747-0285.2009.00884.x
BindingDB Entry DOI: 10.7270/Q2930RPH
More data for this
Ligand-Target Pair
Caspase-8


(Homo sapiens (Human))
BDBM50119264
PNG
(4-[1-(2-Hydroxy-5-oxo-tetrahydro-furan-3-ylcarbamo...)
Show SMILES CC(C)CC(NC(=O)[C@@H](CCC(O)=O)Oc1cccc2ccccc12)C(=O)N[C@H]1CC(=O)OC1O
Show InChI InChI=1S/C25H30N2O8/c1-14(2)12-17(23(31)27-18-13-22(30)35-25(18)33)26-24(32)20(10-11-21(28)29)34-19-9-5-7-15-6-3-4-8-16(15)19/h3-9,14,17-18,20,25,33H,10-13H2,1-2H3,(H,26,32)(H,27,31)(H,28,29)/t17?,18-,20+,25?/m0/s1
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n/an/a 12n/an/an/an/an/an/a



Idun Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Caspase-8 enzyme


Bioorg Med Chem Lett 12: 2973-5 (2002)


Article DOI: 10.1016/s0960-894x(02)00630-3
BindingDB Entry DOI: 10.7270/Q24M93VX
More data for this
Ligand-Target Pair
Inosine Monophosphate Dehydrogenase Type 2 (IMPDH2)


(Homo sapiens (Human))
BDBM50054021
PNG
((E)-6-(6-Ethyl-4-hydroxy-7-methyl-3-oxo-1,3-dihydr...)
Show SMILES CCc1c(C)c2COC(=O)c2c(O)c1C\C=C(/C)CCC(O)=O
Show InChI InChI=1S/C18H22O5/c1-4-12-11(3)14-9-23-18(22)16(14)17(21)13(12)7-5-10(2)6-8-15(19)20/h5,21H,4,6-9H2,1-3H3,(H,19,20)/b10-5+
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n/an/a 12.6n/an/an/an/an/an/a



Syntex Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant inosine monophosphate dehydrogenase type II .


J Med Chem 39: 4181-96 (1996)


Article DOI: 10.1021/jm9603633
BindingDB Entry DOI: 10.7270/Q2668C8Q
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50005587
PNG
(CHEMBL138420 | CHEMBL3234612)
Show SMILES Oc1ccc(cc1)C(=Nc1ccccc1)c1ccc(O)cc1
Show InChI InChI=1S/C19H15NO2/c21-17-10-6-14(7-11-17)19(15-8-12-18(22)13-9-15)20-16-4-2-1-3-5-16/h1-13,21-22H
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n/an/a 13n/an/an/an/an/an/a



Key Laboratory of Combinatorial Biosynthesis and Drug Discovery (Wuhan University)

Curated by ChEMBL


Assay Description
Antagonist activity at ERbeta (unknown origin) expressed in human HepG2 cells assessed as inhibition of 17beta-estradiol-induced transcriptional acti...


J Med Chem 57: 3532-45 (2014)


Article DOI: 10.1021/jm500268j
BindingDB Entry DOI: 10.7270/Q2MS3V9N
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))
BDBM50119262
PNG
(4-Methyl-2-[2-(naphthalen-1-ylamino)-acetylamino]-...)
Show SMILES CC(C)CC(NC(=O)CNc1cccc2ccccc12)C(=O)N[C@H]1CC(=O)OC1O
Show InChI InChI=1S/C22H27N3O5/c1-13(2)10-17(21(28)25-18-11-20(27)30-22(18)29)24-19(26)12-23-16-9-5-7-14-6-3-4-8-15(14)16/h3-9,13,17-18,22-23,29H,10-12H2,1-2H3,(H,24,26)(H,25,28)/t17?,18-,22?/m0/s1
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n/an/a 13n/an/an/an/an/an/a



Idun Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Caspase-3


Bioorg Med Chem Lett 12: 2973-5 (2002)


Article DOI: 10.1016/s0960-894x(02)00630-3
BindingDB Entry DOI: 10.7270/Q24M93VX
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))
BDBM50145622
PNG
((S)-3-{(S)-4-Methyl-2-[2-(naphthalen-1-ylamino)-ac...)
Show SMILES CC(C)C[C@H](NC(=O)CNc1cccc2ccccc12)C(=O)N[C@@H](CC(O)=O)C=O
Show InChI InChI=1S/C22H27N3O5/c1-14(2)10-19(22(30)24-16(13-26)11-21(28)29)25-20(27)12-23-18-9-5-7-15-6-3-4-8-17(15)18/h3-9,13-14,16,19,23H,10-12H2,1-2H3,(H,24,30)(H,25,27)(H,28,29)/t16-,19-/m0/s1
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n/an/a 13n/an/an/an/an/an/a



Idun Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Binding affinity of the compound towards human Caspase-3


Bioorg Med Chem Lett 14: 2685-91 (2004)


Article DOI: 10.1016/j.bmcl.2003.12.106
BindingDB Entry DOI: 10.7270/Q2BP027K
More data for this
Ligand-Target Pair
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