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PubMed code 16046125

Compile data set for download or QSAR
Found 18 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kJ/mole		IC50
nM		Kd
nM		EC50/IC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
Caspase-1


(Homo sapiens (Human))		BDBM50189360
PNG
((1S,10S)-9-[(Isoquinoline-1-carbonyl)-amino]-6,10-...)
Show SMILES CCO[C@@H]1OC(=O)C[C@@H]1NC(=O)[C@@H]1CCCN2N1C(=O)[C@H](CCC2=O)NC(=O)c1nccc2ccccc12
Show InChI InChI=1S/C26H29N5O7/c1-2-37-26-18(14-21(33)38-26)29-23(34)19-8-5-13-30-20(32)10-9-17(25(36)31(19)30)28-24(35)22-16-7-4-3-6-15(16)11-12-27-22/h3-4,6-7,11-12,17-19,26H,2,5,8-10,13-14H2,1H3,(H,28,35)(H,29,34)/t17-,18-,19-,26+/m0/s1
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n/an/a 2n/an/an/an/an/an/a



Procter& Gamble Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of caspase-1 using fluorogenic substrate and BMG Fluostar plate reader for 30 min at 37 degree C

Bioorg Med Chem Lett 15: 4291-4 (2005)


Article DOI: 10.1016/j.bmcl.2005.06.050
BindingDB Entry DOI: 10.7270/Q2J103ZQ
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))		BDBM50171134
PNG
(CHEMBL370347 | Isoquinoline-1-carboxylic acid {(S)...)
Show SMILES OC1OC(=O)C[C@@H]1NC(=O)CN1CCCN(C[C@H](NC(=O)c2nccc3ccccc23)C1=O)C(=O)c1ccccc1
Show InChI InChI=1S/C29H29N5O7/c35-23(31-21-15-24(36)41-29(21)40)17-34-14-6-13-33(27(38)19-8-2-1-3-9-19)16-22(28(34)39)32-26(37)25-20-10-5-4-7-18(20)11-12-30-25/h1-5,7-12,21-22,29,40H,6,13-17H2,(H,31,35)(H,32,37)/t21-,22-,29?/m0/s1
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Procter& Gamble Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of caspase-1 using fluorogenic substrate and BMG Fluostar plate reader for 30 min at 37 degree C

Bioorg Med Chem Lett 15: 4291-4 (2005)


Article DOI: 10.1016/j.bmcl.2005.06.050
BindingDB Entry DOI: 10.7270/Q2J103ZQ
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))		BDBM50171130
PNG
(CHEMBL372509 | Naphthalene-2-carboxylic acid [(S)-...)
Show SMILES COc1ccccc1C(=O)N1CCCN(CC(=O)N[C@H]2CC(=O)OC2O)C(=O)[C@H](C1)NC(=O)c1ccc2ccccc2c1
Show InChI InChI=1S/C31H32N4O8/c1-42-25-10-5-4-9-22(25)29(39)34-13-6-14-35(18-26(36)32-23-16-27(37)43-31(23)41)30(40)24(17-34)33-28(38)21-12-11-19-7-2-3-8-20(19)15-21/h2-5,7-12,15,23-24,31,41H,6,13-14,16-18H2,1H3,(H,32,36)(H,33,38)/t23-,24-,31?/m0/s1
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n/an/a 38n/an/an/an/an/an/a



Procter& Gamble Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of caspase-1 using fluorogenic substrate and BMG Fluostar plate reader for 30 min at 37 degree C

Bioorg Med Chem Lett 15: 4291-4 (2005)


Article DOI: 10.1016/j.bmcl.2005.06.050
BindingDB Entry DOI: 10.7270/Q2J103ZQ
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))		BDBM50171127
PNG
(CHEMBL196571 | Naphthalene-2-carboxylic acid [(S)-...)
Show SMILES OC1OC(=O)C[C@@H]1NC(=O)CN1CCCN(C[C@H](NC(=O)c2ccc3ccccc3c2)C1=O)C(=O)N1CCOCC1
Show InChI InChI=1S/C28H33N5O8/c34-23(29-21-15-24(35)41-27(21)38)17-32-8-3-9-33(28(39)31-10-12-40-13-11-31)16-22(26(32)37)30-25(36)20-7-6-18-4-1-2-5-19(18)14-20/h1-2,4-7,14,21-22,27,38H,3,8-13,15-17H2,(H,29,34)(H,30,36)/t21-,22-,27?/m0/s1
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n/an/a 44n/an/an/an/an/an/a



Procter& Gamble Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of caspase-1 using fluorogenic substrate and BMG Fluostar plate reader for 30 min at 37 degree C

Bioorg Med Chem Lett 15: 4291-4 (2005)


Article DOI: 10.1016/j.bmcl.2005.06.050
BindingDB Entry DOI: 10.7270/Q2J103ZQ
More data for this
Ligand-Target Pair
Caspase-8


(Homo sapiens (Human))		BDBM50171129
PNG
(CHEMBL372887 | Naphthalene-2-carboxylic acid [(S)-...)
Show SMILES OC1OC(=O)C[C@@H]1NC(=O)CN1CCCN(C[C@H](NC(=O)c2ccc3ccccc3c2)C1=O)C(=O)N1CCNCC1
Show InChI InChI=1S/C28H34N6O7/c35-23(30-21-15-24(36)41-27(21)39)17-33-10-3-11-34(28(40)32-12-8-29-9-13-32)16-22(26(33)38)31-25(37)20-7-6-18-4-1-2-5-19(18)14-20/h1-2,4-7,14,21-22,27,29,39H,3,8-13,15-17H2,(H,30,35)(H,31,37)/t21-,22-,27?/m0/s1
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Procter& Gamble Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of caspase 8 using fluorogenic substrate and BMG Fluostar plate reader for 30 min at 37 degree C

Bioorg Med Chem Lett 15: 4291-4 (2005)


Article DOI: 10.1016/j.bmcl.2005.06.050
BindingDB Entry DOI: 10.7270/Q2J103ZQ
More data for this
Ligand-Target Pair
Caspase-8


(Homo sapiens (Human))		BDBM50171126
PNG
(CHEMBL370395 | Naphthalene-2-carboxylic acid {(S)-...)
Show SMILES OC1OC(=O)C[C@@H]1NC(=O)CN1CCCN(C[C@H](NC(=O)c2ccc3ccccc3c2)C1=O)C(=O)c1ccccc1
Show InChI InChI=1S/C30H30N4O7/c35-25(31-23-16-26(36)41-30(23)40)18-34-14-6-13-33(28(38)20-8-2-1-3-9-20)17-24(29(34)39)32-27(37)22-12-11-19-7-4-5-10-21(19)15-22/h1-5,7-12,15,23-24,30,40H,6,13-14,16-18H2,(H,31,35)(H,32,37)/t23-,24-,30?/m0/s1
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Procter& Gamble Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of caspase 8 using fluorogenic substrate and BMG Fluostar plate reader for 30 min at 37 degree C

Bioorg Med Chem Lett 15: 4291-4 (2005)


Article DOI: 10.1016/j.bmcl.2005.06.050
BindingDB Entry DOI: 10.7270/Q2J103ZQ
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))		BDBM50171127
PNG
(CHEMBL196571 | Naphthalene-2-carboxylic acid [(S)-...)
Show SMILES OC1OC(=O)C[C@@H]1NC(=O)CN1CCCN(C[C@H](NC(=O)c2ccc3ccccc3c2)C1=O)C(=O)N1CCOCC1
Show InChI InChI=1S/C28H33N5O8/c34-23(29-21-15-24(35)41-27(21)38)17-32-8-3-9-33(28(39)31-10-12-40-13-11-31)16-22(26(32)37)30-25(36)20-7-6-18-4-1-2-5-19(18)14-20/h1-2,4-7,14,21-22,27,38H,3,8-13,15-17H2,(H,29,34)(H,30,36)/t21-,22-,27?/m0/s1
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Procter& Gamble Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of caspase 3 using fluorogenic substrate and BMG Fluostar plate reader for 30 min at 37 degree C

Bioorg Med Chem Lett 15: 4291-4 (2005)


Article DOI: 10.1016/j.bmcl.2005.06.050
BindingDB Entry DOI: 10.7270/Q2J103ZQ
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))		BDBM50171130
PNG
(CHEMBL372509 | Naphthalene-2-carboxylic acid [(S)-...)
Show SMILES COc1ccccc1C(=O)N1CCCN(CC(=O)N[C@H]2CC(=O)OC2O)C(=O)[C@H](C1)NC(=O)c1ccc2ccccc2c1
Show InChI InChI=1S/C31H32N4O8/c1-42-25-10-5-4-9-22(25)29(39)34-13-6-14-35(18-26(36)32-23-16-27(37)43-31(23)41)30(40)24(17-34)33-28(38)21-12-11-19-7-2-3-8-20(19)15-21/h2-5,7-12,15,23-24,31,41H,6,13-14,16-18H2,1H3,(H,32,36)(H,33,38)/t23-,24-,31?/m0/s1
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Procter& Gamble Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of caspase 3 using fluorogenic substrate and BMG Fluostar plate reader for 30 min at 37 degree C

Bioorg Med Chem Lett 15: 4291-4 (2005)


Article DOI: 10.1016/j.bmcl.2005.06.050
BindingDB Entry DOI: 10.7270/Q2J103ZQ
More data for this
Ligand-Target Pair
Caspase-8


(Homo sapiens (Human))		BDBM50171134
PNG
(CHEMBL370347 | Isoquinoline-1-carboxylic acid {(S)...)
Show SMILES OC1OC(=O)C[C@@H]1NC(=O)CN1CCCN(C[C@H](NC(=O)c2nccc3ccccc23)C1=O)C(=O)c1ccccc1
Show InChI InChI=1S/C29H29N5O7/c35-23(31-21-15-24(36)41-29(21)40)17-34-14-6-13-33(27(38)19-8-2-1-3-9-19)16-22(28(34)39)32-26(37)25-20-10-5-4-7-18(20)11-12-30-25/h1-5,7-12,21-22,29,40H,6,13-17H2,(H,31,35)(H,32,37)/t21-,22-,29?/m0/s1
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Procter& Gamble Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of caspase 8 using fluorogenic substrate and BMG Fluostar plate reader for 30 min at 37 degree C

Bioorg Med Chem Lett 15: 4291-4 (2005)


Article DOI: 10.1016/j.bmcl.2005.06.050
BindingDB Entry DOI: 10.7270/Q2J103ZQ
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))		BDBM50171129
PNG
(CHEMBL372887 | Naphthalene-2-carboxylic acid [(S)-...)
Show SMILES OC1OC(=O)C[C@@H]1NC(=O)CN1CCCN(C[C@H](NC(=O)c2ccc3ccccc3c2)C1=O)C(=O)N1CCNCC1
Show InChI InChI=1S/C28H34N6O7/c35-23(30-21-15-24(36)41-27(21)39)17-33-10-3-11-34(28(40)32-12-8-29-9-13-32)16-22(26(33)38)31-25(37)20-7-6-18-4-1-2-5-19(18)14-20/h1-2,4-7,14,21-22,27,29,39H,3,8-13,15-17H2,(H,30,35)(H,31,37)/t21-,22-,27?/m0/s1
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Procter& Gamble Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of caspase 3 using fluorogenic substrate and BMG Fluostar plate reader for 30 min at 37 degree C

Bioorg Med Chem Lett 15: 4291-4 (2005)


Article DOI: 10.1016/j.bmcl.2005.06.050
BindingDB Entry DOI: 10.7270/Q2J103ZQ
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))		BDBM50171134
PNG
(CHEMBL370347 | Isoquinoline-1-carboxylic acid {(S)...)
Show SMILES OC1OC(=O)C[C@@H]1NC(=O)CN1CCCN(C[C@H](NC(=O)c2nccc3ccccc23)C1=O)C(=O)c1ccccc1
Show InChI InChI=1S/C29H29N5O7/c35-23(31-21-15-24(36)41-29(21)40)17-34-14-6-13-33(27(38)19-8-2-1-3-9-19)16-22(28(34)39)32-26(37)25-20-10-5-4-7-18(20)11-12-30-25/h1-5,7-12,21-22,29,40H,6,13-17H2,(H,31,35)(H,32,37)/t21-,22-,29?/m0/s1
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Procter& Gamble Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of caspase 3 using fluorogenic substrate and BMG Fluostar plate reader for 30 min at 37 degree C

Bioorg Med Chem Lett 15: 4291-4 (2005)


Article DOI: 10.1016/j.bmcl.2005.06.050
BindingDB Entry DOI: 10.7270/Q2J103ZQ
More data for this
Ligand-Target Pair
Caspase-8


(Homo sapiens (Human))		BDBM50171125
PNG
(CHEMBL371004 | Naphthalene-2-carboxylic acid {(S)-...)
Show SMILES OC1OC(=O)C[C@@H]1NC(=O)CN1CCCN(C[C@H](NC(=O)c2ccc3ccccc3c2)C1=O)C(=O)c1cccc(F)c1
Show InChI InChI=1S/C30H29FN4O7/c31-22-8-3-7-21(14-22)28(39)34-11-4-12-35(17-25(36)32-23-15-26(37)42-30(23)41)29(40)24(16-34)33-27(38)20-10-9-18-5-1-2-6-19(18)13-20/h1-3,5-10,13-14,23-24,30,41H,4,11-12,15-17H2,(H,32,36)(H,33,38)/t23-,24-,30?/m0/s1
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Procter& Gamble Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of caspase 8 using fluorogenic substrate and BMG Fluostar plate reader for 30 min at 37 degree C

Bioorg Med Chem Lett 15: 4291-4 (2005)


Article DOI: 10.1016/j.bmcl.2005.06.050
BindingDB Entry DOI: 10.7270/Q2J103ZQ
More data for this
Ligand-Target Pair
Caspase-8


(Homo sapiens (Human))		BDBM50171130
PNG
(CHEMBL372509 | Naphthalene-2-carboxylic acid [(S)-...)
Show SMILES COc1ccccc1C(=O)N1CCCN(CC(=O)N[C@H]2CC(=O)OC2O)C(=O)[C@H](C1)NC(=O)c1ccc2ccccc2c1
Show InChI InChI=1S/C31H32N4O8/c1-42-25-10-5-4-9-22(25)29(39)34-13-6-14-35(18-26(36)32-23-16-27(37)43-31(23)41)30(40)24(17-34)33-28(38)21-12-11-19-7-2-3-8-20(19)15-21/h2-5,7-12,15,23-24,31,41H,6,13-14,16-18H2,1H3,(H,32,36)(H,33,38)/t23-,24-,31?/m0/s1
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Procter& Gamble Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of caspase 8 using fluorogenic substrate and BMG Fluostar plate reader for 30 min at 37 degree C

Bioorg Med Chem Lett 15: 4291-4 (2005)


Article DOI: 10.1016/j.bmcl.2005.06.050
BindingDB Entry DOI: 10.7270/Q2J103ZQ
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))		BDBM50171125
PNG
(CHEMBL371004 | Naphthalene-2-carboxylic acid {(S)-...)
Show SMILES OC1OC(=O)C[C@@H]1NC(=O)CN1CCCN(C[C@H](NC(=O)c2ccc3ccccc3c2)C1=O)C(=O)c1cccc(F)c1
Show InChI InChI=1S/C30H29FN4O7/c31-22-8-3-7-21(14-22)28(39)34-11-4-12-35(17-25(36)32-23-15-26(37)42-30(23)41)29(40)24(16-34)33-27(38)20-10-9-18-5-1-2-6-19(18)13-20/h1-3,5-10,13-14,23-24,30,41H,4,11-12,15-17H2,(H,32,36)(H,33,38)/t23-,24-,30?/m0/s1
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Procter& Gamble Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of caspase 3 using fluorogenic substrate and BMG Fluostar plate reader for 30 min at 37 degree C

Bioorg Med Chem Lett 15: 4291-4 (2005)


Article DOI: 10.1016/j.bmcl.2005.06.050
BindingDB Entry DOI: 10.7270/Q2J103ZQ
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))		BDBM50171128
PNG
(CHEMBL370792 | Naphthalene-2-carboxylic acid [(S)-...)
Show SMILES COc1cccc(c1)C(=O)N1CCCN(CC(=O)N[C@H]2CC(=O)OC2O)C(=O)[C@H](C1)NC(=O)c1ccc2ccccc2c1
Show InChI InChI=1S/C31H32N4O8/c1-42-23-9-4-8-22(15-23)29(39)34-12-5-13-35(18-26(36)32-24-16-27(37)43-31(24)41)30(40)25(17-34)33-28(38)21-11-10-19-6-2-3-7-20(19)14-21/h2-4,6-11,14-15,24-25,31,41H,5,12-13,16-18H2,1H3,(H,32,36)(H,33,38)/t24-,25-,31?/m0/s1
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Procter& Gamble Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of caspase 3 using fluorogenic substrate and BMG Fluostar plate reader for 30 min at 37 degree C

Bioorg Med Chem Lett 15: 4291-4 (2005)


Article DOI: 10.1016/j.bmcl.2005.06.050
BindingDB Entry DOI: 10.7270/Q2J103ZQ
More data for this
Ligand-Target Pair
Caspase-8


(Homo sapiens (Human))		BDBM50171128
PNG
(CHEMBL370792 | Naphthalene-2-carboxylic acid [(S)-...)
Show SMILES COc1cccc(c1)C(=O)N1CCCN(CC(=O)N[C@H]2CC(=O)OC2O)C(=O)[C@H](C1)NC(=O)c1ccc2ccccc2c1
Show InChI InChI=1S/C31H32N4O8/c1-42-23-9-4-8-22(15-23)29(39)34-12-5-13-35(18-26(36)32-24-16-27(37)43-31(24)41)30(40)25(17-34)33-28(38)21-11-10-19-6-2-3-7-20(19)14-21/h2-4,6-11,14-15,24-25,31,41H,5,12-13,16-18H2,1H3,(H,32,36)(H,33,38)/t24-,25-,31?/m0/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Procter& Gamble Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of caspase 8 using fluorogenic substrate and BMG Fluostar plate reader for 30 min at 37 degree C

Bioorg Med Chem Lett 15: 4291-4 (2005)


Article DOI: 10.1016/j.bmcl.2005.06.050
BindingDB Entry DOI: 10.7270/Q2J103ZQ
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))		BDBM50171126
PNG
(CHEMBL370395 | Naphthalene-2-carboxylic acid {(S)-...)
Show SMILES OC1OC(=O)C[C@@H]1NC(=O)CN1CCCN(C[C@H](NC(=O)c2ccc3ccccc3c2)C1=O)C(=O)c1ccccc1
Show InChI InChI=1S/C30H30N4O7/c35-25(31-23-16-26(36)41-30(23)40)18-34-14-6-13-33(28(38)20-8-2-1-3-9-20)17-24(29(34)39)32-27(37)22-12-11-19-7-4-5-10-21(19)15-22/h1-5,7-12,15,23-24,30,40H,6,13-14,16-18H2,(H,31,35)(H,32,37)/t23-,24-,30?/m0/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Procter& Gamble Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of caspase 3 using fluorogenic substrate and BMG Fluostar plate reader for 30 min at 37 degree C

Bioorg Med Chem Lett 15: 4291-4 (2005)


Article DOI: 10.1016/j.bmcl.2005.06.050
BindingDB Entry DOI: 10.7270/Q2J103ZQ
More data for this
Ligand-Target Pair
Caspase-8


(Homo sapiens (Human))		BDBM50171127
PNG
(CHEMBL196571 | Naphthalene-2-carboxylic acid [(S)-...)
Show SMILES OC1OC(=O)C[C@@H]1NC(=O)CN1CCCN(C[C@H](NC(=O)c2ccc3ccccc3c2)C1=O)C(=O)N1CCOCC1
Show InChI InChI=1S/C28H33N5O8/c34-23(29-21-15-24(35)41-27(21)38)17-32-8-3-9-33(28(39)31-10-12-40-13-11-31)16-22(26(32)37)30-25(36)20-7-6-18-4-1-2-5-19(18)14-20/h1-2,4-7,14,21-22,27,38H,3,8-13,15-17H2,(H,29,34)(H,30,36)/t21-,22-,27?/m0/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Procter& Gamble Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of caspase 8 using fluorogenic substrate and BMG Fluostar plate reader for 30 min at 37 degree C

Bioorg Med Chem Lett 15: 4291-4 (2005)


Article DOI: 10.1016/j.bmcl.2005.06.050
BindingDB Entry DOI: 10.7270/Q2J103ZQ
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%