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Compile Data Set for Download or QSAR

Found 88 hits with Last Name = 'nguyen' and Initial = 'qd'   
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
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50326519
PNG
((E)-N-(4-(3-chloro-4-fluorophenylamino)-3-cyano-7-...)
Show SMILES CCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)\C=C\CNCC#C
Show InChI InChI=1S/C25H21ClFN5O2/c1-3-9-29-10-5-6-24(33)32-22-12-18-21(13-23(22)34-4-2)30-15-16(14-28)25(18)31-17-7-8-20(27)19(26)11-17/h1,5-8,11-13,15,29H,4,9-10H2,2H3,(H,30,31)(H,32,33)/b6-5+
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n/an/a 0.0300n/an/an/an/an/an/a



Imperial College London

Curated by ChEMBL


Assay Description
Inhibition of EGFR


Bioorg Med Chem 18: 6634-45 (2010)


Article DOI: 10.1016/j.bmc.2010.08.004
BindingDB Entry DOI: 10.7270/Q25H7GG2
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM31090
PNG
((E)-N-[4-(3-chloro-4-fluoro-anilino)-3-cyano-7-eth...)
Show SMILES CCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)\C=C\CN(C)C
Show InChI InChI=1S/C24H23ClFN5O2/c1-4-33-22-12-20-17(11-21(22)30-23(32)6-5-9-31(2)3)24(15(13-27)14-28-20)29-16-7-8-19(26)18(25)10-16/h5-8,10-12,14H,4,9H2,1-3H3,(H,28,29)(H,30,32)/b6-5+
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n/an/a 0.240n/an/an/an/an/an/a



Imperial College London

Curated by ChEMBL


Assay Description
Inhibition of EGFR


Bioorg Med Chem 18: 6634-45 (2010)


Article DOI: 10.1016/j.bmc.2010.08.004
BindingDB Entry DOI: 10.7270/Q25H7GG2
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50326514
PNG
((E)-4-(Methylamino)-but-2-enoic acid [4-(3-chloro-...)
Show SMILES CCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)\C=C\CNC
Show InChI InChI=1S/C23H21ClFN5O2/c1-3-32-21-11-19-16(10-20(21)30-22(31)5-4-8-27-2)23(14(12-26)13-28-19)29-15-6-7-18(25)17(24)9-15/h4-7,9-11,13,27H,3,8H2,1-2H3,(H,28,29)(H,30,31)/b5-4+
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n/an/a 0.25n/an/an/an/an/an/a



Imperial College London

Curated by ChEMBL


Assay Description
Inhibition of EGFR


Bioorg Med Chem 18: 6634-45 (2010)


Article DOI: 10.1016/j.bmc.2010.08.004
BindingDB Entry DOI: 10.7270/Q25H7GG2
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50326513
PNG
((E)-4-Methylamino-but-2-enoicacid[4-(3-chloro-4-fl...)
Show SMILES CNC\C=C\C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)c(cnc2cc1OCCF)C#N
Show InChI InChI=1S/C23H20ClF2N5O2/c1-28-7-2-3-22(32)31-20-10-16-19(11-21(20)33-8-6-25)29-13-14(12-27)23(16)30-15-4-5-18(26)17(24)9-15/h2-5,9-11,13,28H,6-8H2,1H3,(H,29,30)(H,31,32)/b3-2+
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n/an/a 0.290n/an/an/an/an/an/a



Imperial College London

Curated by ChEMBL


Assay Description
Inhibition of EGFR


Bioorg Med Chem 18: 6634-45 (2010)


Article DOI: 10.1016/j.bmc.2010.08.004
BindingDB Entry DOI: 10.7270/Q25H7GG2
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50326517
PNG
((E)-4-[(4-Fluorobenzyl)methylamino]-but-2-enoic ac...)
Show SMILES CCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)\C=C\CN(C)Cc1ccc(F)cc1
Show InChI InChI=1S/C30H26ClF2N5O2/c1-3-40-28-15-26-23(30(20(16-34)17-35-26)36-22-10-11-25(33)24(31)13-22)14-27(28)37-29(39)5-4-12-38(2)18-19-6-8-21(32)9-7-19/h4-11,13-15,17H,3,12,18H2,1-2H3,(H,35,36)(H,37,39)/b5-4+
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n/an/a 0.570n/an/an/an/an/an/a



Imperial College London

Curated by ChEMBL


Assay Description
Inhibition of EGFR


Bioorg Med Chem 18: 6634-45 (2010)


Article DOI: 10.1016/j.bmc.2010.08.004
BindingDB Entry DOI: 10.7270/Q25H7GG2
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50326518
PNG
((E)-4-[(2-Fluoroethyl)methylamino]-but-2-enoic aci...)
Show SMILES CCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)\C=C\CN(C)CCF
Show InChI InChI=1S/C25H24ClF2N5O2/c1-3-35-23-13-21-18(12-22(23)32-24(34)5-4-9-33(2)10-8-27)25(16(14-29)15-30-21)31-17-6-7-20(28)19(26)11-17/h4-7,11-13,15H,3,8-10H2,1-2H3,(H,30,31)(H,32,34)/b5-4+
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n/an/a 0.800n/an/an/an/an/an/a



Imperial College London

Curated by ChEMBL


Assay Description
Inhibition of EGFR


Bioorg Med Chem 18: 6634-45 (2010)


Article DOI: 10.1016/j.bmc.2010.08.004
BindingDB Entry DOI: 10.7270/Q25H7GG2
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM3303
PNG
(4-Anilinoquinazoline deriv. 54 | 4-N-(3-bromopheny...)
Show SMILES Nc1cc2ncnc(Nc3cccc(Br)c3)c2cc1N
Show InChI InChI=1S/C14H12BrN5/c15-8-2-1-3-9(4-8)20-14-10-5-11(16)12(17)6-13(10)18-7-19-14/h1-7H,16-17H2,(H,18,19,20)
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n/an/a 0.810n/an/an/an/an/an/a



Imperial College London

Curated by ChEMBL


Assay Description
Inhibition of EGFR


Bioorg Med Chem 18: 6634-45 (2010)


Article DOI: 10.1016/j.bmc.2010.08.004
BindingDB Entry DOI: 10.7270/Q25H7GG2
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50326516
PNG
((E)-4-{[1-(2-Fluoroethyl)-1H-[1,2,3]triazol-4-ylme...)
Show SMILES CCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)\C=C\CNCc1cn(CCF)nn1
Show InChI InChI=1S/C27H25ClF2N8O2/c1-2-40-25-12-23-20(27(17(13-31)14-33-23)34-18-5-6-22(30)21(28)10-18)11-24(25)35-26(39)4-3-8-32-15-19-16-38(9-7-29)37-36-19/h3-6,10-12,14,16,32H,2,7-9,15H2,1H3,(H,33,34)(H,35,39)/b4-3+
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n/an/a 1.81n/an/an/an/an/an/a



Imperial College London

Curated by ChEMBL


Assay Description
Inhibition of EGFR


Bioorg Med Chem 18: 6634-45 (2010)


Article DOI: 10.1016/j.bmc.2010.08.004
BindingDB Entry DOI: 10.7270/Q25H7GG2
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50326515
PNG
((E)-N-[4-(3-Chloro-4-fluorophenylamino)-3-cyano-7-...)
Show SMILES CCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)\C=C\c1cn(CCF)nn1
Show InChI InChI=1S/C25H20ClF2N7O2/c1-2-37-23-11-21-18(10-22(23)32-24(36)6-4-17-14-35(8-7-27)34-33-17)25(15(12-29)13-30-21)31-16-3-5-20(28)19(26)9-16/h3-6,9-11,13-14H,2,7-8H2,1H3,(H,30,31)(H,32,36)/b6-4+
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n/an/a 4.05n/an/an/an/an/an/a



Imperial College London

Curated by ChEMBL


Assay Description
Inhibition of EGFR


Bioorg Med Chem 18: 6634-45 (2010)


Article DOI: 10.1016/j.bmc.2010.08.004
BindingDB Entry DOI: 10.7270/Q25H7GG2
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50326514
PNG
((E)-4-(Methylamino)-but-2-enoic acid [4-(3-chloro-...)
Show SMILES CCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)\C=C\CNC
Show InChI InChI=1S/C23H21ClFN5O2/c1-3-32-21-11-19-16(10-20(21)30-22(31)5-4-8-27-2)23(14(12-26)13-28-19)29-15-6-7-18(25)17(24)9-15/h4-7,9-11,13,27H,3,8H2,1-2H3,(H,28,29)(H,30,31)/b5-4+
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n/an/a 5.35n/an/an/an/an/an/a



Imperial College London

Curated by ChEMBL


Assay Description
Inhibition of EGFR autophosphorylation in human A431 cells


Bioorg Med Chem 18: 6634-45 (2010)


Article DOI: 10.1016/j.bmc.2010.08.004
BindingDB Entry DOI: 10.7270/Q25H7GG2
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM31090
PNG
((E)-N-[4-(3-chloro-4-fluoro-anilino)-3-cyano-7-eth...)
Show SMILES CCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)\C=C\CN(C)C
Show InChI InChI=1S/C24H23ClFN5O2/c1-4-33-22-12-20-17(11-21(22)30-23(32)6-5-9-31(2)3)24(15(13-27)14-28-20)29-16-7-8-19(26)18(25)10-16/h5-8,10-12,14H,4,9H2,1-3H3,(H,28,29)(H,30,32)/b6-5+
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n/an/a 8.02n/an/an/an/an/an/a



Imperial College London

Curated by ChEMBL


Assay Description
Inhibition of EGFR autophosphorylation in human A431 cells


Bioorg Med Chem 18: 6634-45 (2010)


Article DOI: 10.1016/j.bmc.2010.08.004
BindingDB Entry DOI: 10.7270/Q25H7GG2
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50326513
PNG
((E)-4-Methylamino-but-2-enoicacid[4-(3-chloro-4-fl...)
Show SMILES CNC\C=C\C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)c(cnc2cc1OCCF)C#N
Show InChI InChI=1S/C23H20ClF2N5O2/c1-28-7-2-3-22(32)31-20-10-16-19(11-21(20)33-8-6-25)29-13-14(12-27)23(16)30-15-4-5-18(26)17(24)9-15/h2-5,9-11,13,28H,6-8H2,1H3,(H,29,30)(H,31,32)/b3-2+
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n/an/a 8.12n/an/an/an/an/an/a



Imperial College London

Curated by ChEMBL


Assay Description
Inhibition of EGFR autophosphorylation in human A431 cells


Bioorg Med Chem 18: 6634-45 (2010)


Article DOI: 10.1016/j.bmc.2010.08.004
BindingDB Entry DOI: 10.7270/Q25H7GG2
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50326517
PNG
((E)-4-[(4-Fluorobenzyl)methylamino]-but-2-enoic ac...)
Show SMILES CCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)\C=C\CN(C)Cc1ccc(F)cc1
Show InChI InChI=1S/C30H26ClF2N5O2/c1-3-40-28-15-26-23(30(20(16-34)17-35-26)36-22-10-11-25(33)24(31)13-22)14-27(28)37-29(39)5-4-12-38(2)18-19-6-8-21(32)9-7-19/h4-11,13-15,17H,3,12,18H2,1-2H3,(H,35,36)(H,37,39)/b5-4+
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n/an/a 16.5n/an/an/an/an/an/a



Imperial College London

Curated by ChEMBL


Assay Description
Inhibition of EGFR autophosphorylation in human A431 cells


Bioorg Med Chem 18: 6634-45 (2010)


Article DOI: 10.1016/j.bmc.2010.08.004
BindingDB Entry DOI: 10.7270/Q25H7GG2
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50326516
PNG
((E)-4-{[1-(2-Fluoroethyl)-1H-[1,2,3]triazol-4-ylme...)
Show SMILES CCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)\C=C\CNCc1cn(CCF)nn1
Show InChI InChI=1S/C27H25ClF2N8O2/c1-2-40-25-12-23-20(27(17(13-31)14-33-23)34-18-5-6-22(30)21(28)10-18)11-24(25)35-26(39)4-3-8-32-15-19-16-38(9-7-29)37-36-19/h3-6,10-12,14,16,32H,2,7-9,15H2,1H3,(H,33,34)(H,35,39)/b4-3+
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n/an/a 22.0n/an/an/an/an/an/a



Imperial College London

Curated by ChEMBL


Assay Description
Inhibition of EGFR autophosphorylation in human A431 cells


Bioorg Med Chem 18: 6634-45 (2010)


Article DOI: 10.1016/j.bmc.2010.08.004
BindingDB Entry DOI: 10.7270/Q25H7GG2
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50326518
PNG
((E)-4-[(2-Fluoroethyl)methylamino]-but-2-enoic aci...)
Show SMILES CCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)\C=C\CN(C)CCF
Show InChI InChI=1S/C25H24ClF2N5O2/c1-3-35-23-13-21-18(12-22(23)32-24(34)5-4-9-33(2)10-8-27)25(16(14-29)15-30-21)31-17-6-7-20(28)19(26)11-17/h4-7,11-13,15H,3,8-10H2,1-2H3,(H,30,31)(H,32,34)/b5-4+
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n/an/a 23.0n/an/an/an/an/an/a



Imperial College London

Curated by ChEMBL


Assay Description
Inhibition of EGFR autophosphorylation in human A431 cells


Bioorg Med Chem 18: 6634-45 (2010)


Article DOI: 10.1016/j.bmc.2010.08.004
BindingDB Entry DOI: 10.7270/Q25H7GG2
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50326519
PNG
((E)-N-(4-(3-chloro-4-fluorophenylamino)-3-cyano-7-...)
Show SMILES CCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)\C=C\CNCC#C
Show InChI InChI=1S/C25H21ClFN5O2/c1-3-9-29-10-5-6-24(33)32-22-12-18-21(13-23(22)34-4-2)30-15-16(14-28)25(18)31-17-7-8-20(27)19(26)11-17/h1,5-8,11-13,15,29H,4,9-10H2,2H3,(H,30,31)(H,32,33)/b6-5+
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n/an/a 60.2n/an/an/an/an/an/a



Imperial College London

Curated by ChEMBL


Assay Description
Inhibition of EGFR autophosphorylation in human A431 cells


Bioorg Med Chem 18: 6634-45 (2010)


Article DOI: 10.1016/j.bmc.2010.08.004
BindingDB Entry DOI: 10.7270/Q25H7GG2
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM3303
PNG
(4-Anilinoquinazoline deriv. 54 | 4-N-(3-bromopheny...)
Show SMILES Nc1cc2ncnc(Nc3cccc(Br)c3)c2cc1N
Show InChI InChI=1S/C14H12BrN5/c15-8-2-1-3-9(4-8)20-14-10-5-11(16)12(17)6-13(10)18-7-19-14/h1-7H,16-17H2,(H,18,19,20)
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n/an/a>1.00E+3n/an/an/an/an/an/a



Imperial College London

Curated by ChEMBL


Assay Description
Inhibition of EGFR autophosphorylation in human A431 cells


Bioorg Med Chem 18: 6634-45 (2010)


Article DOI: 10.1016/j.bmc.2010.08.004
BindingDB Entry DOI: 10.7270/Q25H7GG2
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50326515
PNG
((E)-N-[4-(3-Chloro-4-fluorophenylamino)-3-cyano-7-...)
Show SMILES CCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)\C=C\c1cn(CCF)nn1
Show InChI InChI=1S/C25H20ClF2N7O2/c1-2-37-23-11-21-18(10-22(23)32-24(36)6-4-17-14-35(8-7-27)34-33-17)25(15(12-29)13-30-21)31-16-3-5-20(28)19(26)9-16/h3-6,9-11,13-14H,2,7-8H2,1H3,(H,30,31)(H,32,36)/b6-4+
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n/an/a>1.00E+3n/an/an/an/an/an/a



Imperial College London

Curated by ChEMBL


Assay Description
Inhibition of EGFR autophosphorylation in human A431 cells


Bioorg Med Chem 18: 6634-45 (2010)


Article DOI: 10.1016/j.bmc.2010.08.004
BindingDB Entry DOI: 10.7270/Q25H7GG2
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))
BDBM50273926
PNG
(1-(4-Fluorobenzyl)-5-(pyrrolidine-1-sulfonyl)isati...)
Show SMILES Fc1ccc(CN2C(=O)C(=O)c3cc(ccc23)S(=O)(=O)N2CCCC2)cc1
Show InChI InChI=1S/C19H17FN2O4S/c20-14-5-3-13(4-6-14)12-22-17-8-7-15(11-16(17)18(23)19(22)24)27(25,26)21-9-1-2-10-21/h3-8,11H,1-2,9-10,12H2
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n/an/an/an/a 200n/an/an/an/a



Imperial College London

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase 3 assessed as accumulation of 7-amino-4-methylcoumarin substrate


J Med Chem 51: 8057-67 (2008)


Article DOI: 10.1021/jm801107u
BindingDB Entry DOI: 10.7270/Q2ZK5GHK
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))
BDBM50273927
PNG
((S)-1-(4-Fluorobenzyl)-5-(2-(4-fluorophenoxymethyl...)
Show SMILES Fc1ccc(CN2C(=O)C(=O)c3cc(ccc23)S(=O)(=O)N2CCC[C@H]2COc2ccc(F)cc2)cc1 |r|
Show InChI InChI=1S/C26H22F2N2O5S/c27-18-5-3-17(4-6-18)15-29-24-12-11-22(14-23(24)25(31)26(29)32)36(33,34)30-13-1-2-20(30)16-35-21-9-7-19(28)8-10-21/h3-12,14,20H,1-2,13,15-16H2/t20-/m0/s1
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n/an/an/an/a 26.1n/an/an/an/a



Imperial College London

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase 3 assessed as accumulation of 7-amino-4-methylcoumarin substrate


J Med Chem 51: 8057-67 (2008)


Article DOI: 10.1021/jm801107u
BindingDB Entry DOI: 10.7270/Q2ZK5GHK
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))
BDBM50273928
PNG
((S)-1-(4-Fluorobenzyl)-5-(2-(3-fluorophenoxymethyl...)
Show SMILES Fc1ccc(CN2C(=O)C(=O)c3cc(ccc23)S(=O)(=O)N2CCC[C@H]2COc2cccc(F)c2)cc1 |r|
Show InChI InChI=1S/C26H22F2N2O5S/c27-18-8-6-17(7-9-18)15-29-24-11-10-22(14-23(24)25(31)26(29)32)36(33,34)30-12-2-4-20(30)16-35-21-5-1-3-19(28)13-21/h1,3,5-11,13-14,20H,2,4,12,15-16H2/t20-/m0/s1
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n/an/an/an/a 17n/an/an/an/a



Imperial College London

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase 3 assessed as accumulation of 7-amino-4-methylcoumarin substrate


J Med Chem 51: 8057-67 (2008)


Article DOI: 10.1021/jm801107u
BindingDB Entry DOI: 10.7270/Q2ZK5GHK
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))
BDBM50273929
PNG
((S)-1-(4-Fluorobenzyl)-5-(2-(2,4-difluorophenoxyme...)
Show SMILES Fc1ccc(CN2C(=O)C(=O)c3cc(ccc23)S(=O)(=O)N2CCC[C@H]2COc2ccc(F)cc2F)cc1 |r|
Show InChI InChI=1S/C26H21F3N2O5S/c27-17-5-3-16(4-6-17)14-30-23-9-8-20(13-21(23)25(32)26(30)33)37(34,35)31-11-1-2-19(31)15-36-24-10-7-18(28)12-22(24)29/h3-10,12-13,19H,1-2,11,14-15H2/t19-/m0/s1
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n/an/an/an/a 12.4n/an/an/an/a



Imperial College London

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase 3 assessed as accumulation of 7-amino-4-methylcoumarin substrate


J Med Chem 51: 8057-67 (2008)


Article DOI: 10.1021/jm801107u
BindingDB Entry DOI: 10.7270/Q2ZK5GHK
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))
BDBM50273989
PNG
((S)-1-(4-Fluorobenzyl)-5-(2-(3,5-difluorophenoxyme...)
Show SMILES Fc1ccc(CN2C(=O)C(=O)c3cc(ccc23)S(=O)(=O)N2CCC[C@H]2COc2cc(F)cc(F)c2)cc1 |r|
Show InChI InChI=1S/C26H21F3N2O5S/c27-17-5-3-16(4-6-17)14-30-24-8-7-22(13-23(24)25(32)26(30)33)37(34,35)31-9-1-2-20(31)15-36-21-11-18(28)10-19(29)12-21/h3-8,10-13,20H,1-2,9,14-15H2/t20-/m0/s1
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n/an/an/an/a 16.8n/an/an/an/a



Imperial College London

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase 3 assessed as accumulation of 7-amino-4-methylcoumarin substrate


J Med Chem 51: 8057-67 (2008)


Article DOI: 10.1021/jm801107u
BindingDB Entry DOI: 10.7270/Q2ZK5GHK
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))
BDBM50273990
PNG
((S)-1-(4-Fluorobenzyl)-5-(2-(tetrahydro-2H-pyran-4...)
Show SMILES Fc1ccc(CN2C(=O)C(=O)c3cc(ccc23)S(=O)(=O)N2CCC[C@H]2COC2CCOCC2)cc1 |r|
Show InChI InChI=1S/C25H27FN2O6S/c26-18-5-3-17(4-6-18)15-27-23-8-7-21(14-22(23)24(29)25(27)30)35(31,32)28-11-1-2-19(28)16-34-20-9-12-33-13-10-20/h3-8,14,19-20H,1-2,9-13,15-16H2/t19-/m0/s1
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n/an/an/an/a 2.30n/an/an/an/a



Imperial College London

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase 3 assessed as accumulation of 7-amino-4-methylcoumarin substrate


J Med Chem 51: 8057-67 (2008)


Article DOI: 10.1021/jm801107u
BindingDB Entry DOI: 10.7270/Q2ZK5GHK
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))
BDBM50273991
PNG
((S)-1-(4-Fluorobenzyl)-5-(2-(pyrimidin-4-yloxymeth...)
Show SMILES Fc1ccc(CN2C(=O)C(=O)c3cc(ccc23)S(=O)(=O)N2CCC[C@H]2COc2ccncn2)cc1 |r|
Show InChI InChI=1S/C24H21FN4O5S/c25-17-5-3-16(4-6-17)13-28-21-8-7-19(12-20(21)23(30)24(28)31)35(32,33)29-11-1-2-18(29)14-34-22-9-10-26-15-27-22/h3-10,12,15,18H,1-2,11,13-14H2/t18-/m0/s1
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n/an/an/an/a 5.5n/an/an/an/a



Imperial College London

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase 3 assessed as accumulation of 7-amino-4-methylcoumarin substrate


J Med Chem 51: 8057-67 (2008)


Article DOI: 10.1021/jm801107u
BindingDB Entry DOI: 10.7270/Q2ZK5GHK
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))
BDBM50273992
PNG
((S)-1-(2-Propynyl)-5-(2-(2,4-difluorophenoxymethyl...)
Show SMILES Fc1ccc(OC[C@@H]2CCCN2S(=O)(=O)c2ccc3N(CC#C)C(=O)C(=O)c3c2)c(F)c1 |r|
Show InChI InChI=1S/C22H18F2N2O5S/c1-2-9-25-19-7-6-16(12-17(19)21(27)22(25)28)32(29,30)26-10-3-4-15(26)13-31-20-8-5-14(23)11-18(20)24/h1,5-8,11-12,15H,3-4,9-10,13H2/t15-/m0/s1
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n/an/an/an/a 50.1n/an/an/an/a



Imperial College London

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase 3 assessed as accumulation of 7-amino-4-methylcoumarin substrate


J Med Chem 51: 8057-67 (2008)


Article DOI: 10.1021/jm801107u
BindingDB Entry DOI: 10.7270/Q2ZK5GHK
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))
BDBM50273337
PNG
((S)-1-((1-(2-Fluoroethyl)-1H-[1,2,3]-triazol-4-yl)...)
Show SMILES FCCn1cc(CN2C(=O)C(=O)c3cc(ccc23)S(=O)(=O)N2CCC[C@H]2COc2ccccc2)nn1 |r|
Show InChI InChI=1S/C24H24FN5O5S/c25-10-12-28-14-17(26-27-28)15-29-22-9-8-20(13-21(22)23(31)24(29)32)36(33,34)30-11-4-5-18(30)16-35-19-6-2-1-3-7-19/h1-3,6-9,13-14,18H,4-5,10-12,15-16H2/t18-/m0/s1
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n/an/an/an/a 16.7n/an/an/an/a



Imperial College London

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase 3 assessed as accumulation of 7-amino-4-methylcoumarin substrate


J Med Chem 51: 8057-67 (2008)


Article DOI: 10.1021/jm801107u
BindingDB Entry DOI: 10.7270/Q2ZK5GHK
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))
BDBM50273338
PNG
((S)-1-((1-(2-Fluoroethyl)-1H-[1,2,3]-triazol-4-yl)...)
Show SMILES FCCn1cc(CN2C(=O)C(=O)c3cc(ccc23)S(=O)(=O)N2CCC[C@H]2COc2ccc(F)cc2F)nn1 |r|
Show InChI InChI=1S/C24H22F3N5O5S/c25-7-9-30-12-16(28-29-30)13-31-21-5-4-18(11-19(21)23(33)24(31)34)38(35,36)32-8-1-2-17(32)14-37-22-6-3-15(26)10-20(22)27/h3-6,10-12,17H,1-2,7-9,13-14H2/t17-/m0/s1
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n/an/an/an/a 0.5n/an/an/an/a



Imperial College London

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase 3 assessed as accumulation of 7-amino-4-methylcoumarin substrate


J Med Chem 51: 8057-67 (2008)


Article DOI: 10.1021/jm801107u
BindingDB Entry DOI: 10.7270/Q2ZK5GHK
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))
BDBM50273339
PNG
((S)-1-(4-Fluorobenzyl)-5-(2-((1-(2-fluoroethyl)-1H...)
Show SMILES FCCn1cc(COC[C@@H]2CCCN2S(=O)(=O)c2ccc3N(Cc4ccc(F)cc4)C(=O)C(=O)c3c2)nn1 |r|
Show InChI InChI=1S/C25H25F2N5O5S/c26-9-11-30-14-19(28-29-30)15-37-16-20-2-1-10-32(20)38(35,36)21-7-8-23-22(12-21)24(33)25(34)31(23)13-17-3-5-18(27)6-4-17/h3-8,12,14,20H,1-2,9-11,13,15-16H2/t20-/m0/s1
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n/an/an/an/a 12.6n/an/an/an/a



Imperial College London

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase 3 assessed as accumulation of 7-amino-4-methylcoumarin substrate


J Med Chem 51: 8057-67 (2008)


Article DOI: 10.1021/jm801107u
BindingDB Entry DOI: 10.7270/Q2ZK5GHK
More data for this
Ligand-Target Pair
Caspase-7


(Homo sapiens (Human))
BDBM10323
PNG
((S)-1-Benzyl-5-{1-[2-(phenoxymethyl)pyrrolidinyl]s...)
Show SMILES O=C1N(Cc2ccccc2)c2ccc(cc2C1=O)S(=O)(=O)N1CCC[C@H]1COc1ccccc1 |r|
Show InChI InChI=1S/C26H24N2O5S/c29-25-23-16-22(13-14-24(23)27(26(25)30)17-19-8-3-1-4-9-19)34(31,32)28-15-7-10-20(28)18-33-21-11-5-2-6-12-21/h1-6,8-9,11-14,16,20H,7,10,15,17-18H2/t20-/m0/s1
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n/an/an/an/a 29.4n/an/an/an/a



Imperial College London

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase 7 assessed as accumulation of 7-amino-4-methylcoumarin substrate


J Med Chem 51: 8057-67 (2008)


Article DOI: 10.1021/jm801107u
BindingDB Entry DOI: 10.7270/Q2ZK5GHK
More data for this
Ligand-Target Pair
Caspase-7


(Homo sapiens (Human))
BDBM50200305
PNG
((S)-1-(4-iodobenzyl)-5-(2-phenoxymethyl-pyrrolidin...)
Show SMILES Ic1ccc(CN2C(=O)C(=O)c3cc(ccc23)S(=O)(=O)N2CCC[C@H]2COc2ccccc2)cc1 |r|
Show InChI InChI=1S/C26H23IN2O5S/c27-19-10-8-18(9-11-19)16-28-24-13-12-22(15-23(24)25(30)26(28)31)35(32,33)29-14-4-5-20(29)17-34-21-6-2-1-3-7-21/h1-3,6-13,15,20H,4-5,14,16-17H2/t20-/m0/s1
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n/an/an/an/a 25.3n/an/an/an/a



Imperial College London

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase 7 assessed as accumulation of 7-amino-4-methylcoumarin substrate


J Med Chem 51: 8057-67 (2008)


Article DOI: 10.1021/jm801107u
BindingDB Entry DOI: 10.7270/Q2ZK5GHK
More data for this
Ligand-Target Pair
Caspase-7


(Homo sapiens (Human))
BDBM10331
PNG
((S)-1-(4-Fluorobenzyl)-5-(2-phenoxymethyl-pyrrolid...)
Show SMILES Fc1ccc(CN2C(=O)C(=O)c3cc(ccc23)S(=O)(=O)N2CCC[C@H]2COc2ccccc2)cc1 |r|
Show InChI InChI=1S/C26H23FN2O5S/c27-19-10-8-18(9-11-19)16-28-24-13-12-22(15-23(24)25(30)26(28)31)35(32,33)29-14-4-5-20(29)17-34-21-6-2-1-3-7-21/h1-3,6-13,15,20H,4-5,14,16-17H2/t20-/m0/s1
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n/an/an/an/a 19.8n/an/an/an/a



Imperial College London

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase 7 assessed as accumulation of 7-amino-4-methylcoumarin substrate


J Med Chem 51: 8057-67 (2008)


Article DOI: 10.1021/jm801107u
BindingDB Entry DOI: 10.7270/Q2ZK5GHK
More data for this
Ligand-Target Pair
Caspase-7


(Homo sapiens (Human))
BDBM50273926
PNG
(1-(4-Fluorobenzyl)-5-(pyrrolidine-1-sulfonyl)isati...)
Show SMILES Fc1ccc(CN2C(=O)C(=O)c3cc(ccc23)S(=O)(=O)N2CCCC2)cc1
Show InChI InChI=1S/C19H17FN2O4S/c20-14-5-3-13(4-6-14)12-22-17-8-7-15(11-16(17)18(23)19(22)24)27(25,26)21-9-1-2-10-21/h3-8,11H,1-2,9-10,12H2
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n/an/an/an/a 78.6n/an/an/an/a



Imperial College London

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase 7 assessed as accumulation of 7-amino-4-methylcoumarin substrate


J Med Chem 51: 8057-67 (2008)


Article DOI: 10.1021/jm801107u
BindingDB Entry DOI: 10.7270/Q2ZK5GHK
More data for this
Ligand-Target Pair
Caspase-7


(Homo sapiens (Human))
BDBM50273927
PNG
((S)-1-(4-Fluorobenzyl)-5-(2-(4-fluorophenoxymethyl...)
Show SMILES Fc1ccc(CN2C(=O)C(=O)c3cc(ccc23)S(=O)(=O)N2CCC[C@H]2COc2ccc(F)cc2)cc1 |r|
Show InChI InChI=1S/C26H22F2N2O5S/c27-18-5-3-17(4-6-18)15-29-24-12-11-22(14-23(24)25(31)26(29)32)36(33,34)30-13-1-2-20(30)16-35-21-9-7-19(28)8-10-21/h3-12,14,20H,1-2,13,15-16H2/t20-/m0/s1
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n/an/an/an/a 8n/an/an/an/a



Imperial College London

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase 7 assessed as accumulation of 7-amino-4-methylcoumarin substrate


J Med Chem 51: 8057-67 (2008)


Article DOI: 10.1021/jm801107u
BindingDB Entry DOI: 10.7270/Q2ZK5GHK
More data for this
Ligand-Target Pair
Caspase-7


(Homo sapiens (Human))
BDBM50273928
PNG
((S)-1-(4-Fluorobenzyl)-5-(2-(3-fluorophenoxymethyl...)
Show SMILES Fc1ccc(CN2C(=O)C(=O)c3cc(ccc23)S(=O)(=O)N2CCC[C@H]2COc2cccc(F)c2)cc1 |r|
Show InChI InChI=1S/C26H22F2N2O5S/c27-18-8-6-17(7-9-18)15-29-24-11-10-22(14-23(24)25(31)26(29)32)36(33,34)30-12-2-4-20(30)16-35-21-5-1-3-19(28)13-21/h1,3,5-11,13-14,20H,2,4,12,15-16H2/t20-/m0/s1
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n/an/an/an/a 13.5n/an/an/an/a



Imperial College London

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase 7 assessed as accumulation of 7-amino-4-methylcoumarin substrate


J Med Chem 51: 8057-67 (2008)


Article DOI: 10.1021/jm801107u
BindingDB Entry DOI: 10.7270/Q2ZK5GHK
More data for this
Ligand-Target Pair
Caspase-7


(Homo sapiens (Human))
BDBM50273929
PNG
((S)-1-(4-Fluorobenzyl)-5-(2-(2,4-difluorophenoxyme...)
Show SMILES Fc1ccc(CN2C(=O)C(=O)c3cc(ccc23)S(=O)(=O)N2CCC[C@H]2COc2ccc(F)cc2F)cc1 |r|
Show InChI InChI=1S/C26H21F3N2O5S/c27-17-5-3-16(4-6-17)14-30-23-9-8-20(13-21(23)25(32)26(30)33)37(34,35)31-11-1-2-19(31)15-36-24-10-7-18(28)12-22(24)29/h3-10,12-13,19H,1-2,11,14-15H2/t19-/m0/s1
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n/an/an/an/a 13n/an/an/an/a



Imperial College London

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase 7 assessed as accumulation of 7-amino-4-methylcoumarin substrate


J Med Chem 51: 8057-67 (2008)


Article DOI: 10.1021/jm801107u
BindingDB Entry DOI: 10.7270/Q2ZK5GHK
More data for this
Ligand-Target Pair
Caspase-7


(Homo sapiens (Human))
BDBM50273989
PNG
((S)-1-(4-Fluorobenzyl)-5-(2-(3,5-difluorophenoxyme...)
Show SMILES Fc1ccc(CN2C(=O)C(=O)c3cc(ccc23)S(=O)(=O)N2CCC[C@H]2COc2cc(F)cc(F)c2)cc1 |r|
Show InChI InChI=1S/C26H21F3N2O5S/c27-17-5-3-16(4-6-17)14-30-24-8-7-22(13-23(24)25(32)26(30)33)37(34,35)31-9-1-2-20(31)15-36-21-11-18(28)10-19(29)12-21/h3-8,10-13,20H,1-2,9,14-15H2/t20-/m0/s1
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n/an/an/an/a 16.8n/an/an/an/a



Imperial College London

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase 7 assessed as accumulation of 7-amino-4-methylcoumarin substrate


J Med Chem 51: 8057-67 (2008)


Article DOI: 10.1021/jm801107u
BindingDB Entry DOI: 10.7270/Q2ZK5GHK
More data for this
Ligand-Target Pair
Caspase-7


(Homo sapiens (Human))
BDBM50273990
PNG
((S)-1-(4-Fluorobenzyl)-5-(2-(tetrahydro-2H-pyran-4...)
Show SMILES Fc1ccc(CN2C(=O)C(=O)c3cc(ccc23)S(=O)(=O)N2CCC[C@H]2COC2CCOCC2)cc1 |r|
Show InChI InChI=1S/C25H27FN2O6S/c26-18-5-3-17(4-6-18)15-27-23-8-7-21(14-22(23)24(29)25(27)30)35(31,32)28-11-1-2-19(28)16-34-20-9-12-33-13-10-20/h3-8,14,19-20H,1-2,9-13,15-16H2/t19-/m0/s1
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n/an/an/an/a 14.4n/an/an/an/a



Imperial College London

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase 7 assessed as accumulation of 7-amino-4-methylcoumarin substrate


J Med Chem 51: 8057-67 (2008)


Article DOI: 10.1021/jm801107u
BindingDB Entry DOI: 10.7270/Q2ZK5GHK
More data for this
Ligand-Target Pair
Caspase-7


(Homo sapiens (Human))
BDBM50273991
PNG
((S)-1-(4-Fluorobenzyl)-5-(2-(pyrimidin-4-yloxymeth...)
Show SMILES Fc1ccc(CN2C(=O)C(=O)c3cc(ccc23)S(=O)(=O)N2CCC[C@H]2COc2ccncn2)cc1 |r|
Show InChI InChI=1S/C24H21FN4O5S/c25-17-5-3-16(4-6-17)13-28-21-8-7-19(12-20(21)23(30)24(28)31)35(32,33)29-11-1-2-18(29)14-34-22-9-10-26-15-27-22/h3-10,12,15,18H,1-2,11,13-14H2/t18-/m0/s1
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n/an/an/an/a 2.30n/an/an/an/a



Imperial College London

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase 7 assessed as accumulation of 7-amino-4-methylcoumarin substrate


J Med Chem 51: 8057-67 (2008)


Article DOI: 10.1021/jm801107u
BindingDB Entry DOI: 10.7270/Q2ZK5GHK
More data for this
Ligand-Target Pair
Caspase-7


(Homo sapiens (Human))
BDBM50273992
PNG
((S)-1-(2-Propynyl)-5-(2-(2,4-difluorophenoxymethyl...)
Show SMILES Fc1ccc(OC[C@@H]2CCCN2S(=O)(=O)c2ccc3N(CC#C)C(=O)C(=O)c3c2)c(F)c1 |r|
Show InChI InChI=1S/C22H18F2N2O5S/c1-2-9-25-19-7-6-16(12-17(19)21(27)22(25)28)32(29,30)26-10-3-4-15(26)13-31-20-8-5-14(23)11-18(20)24/h1,5-8,11-12,15H,3-4,9-10,13H2/t15-/m0/s1
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n/an/an/an/a 60.4n/an/an/an/a



Imperial College London

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase 7 assessed as accumulation of 7-amino-4-methylcoumarin substrate


J Med Chem 51: 8057-67 (2008)


Article DOI: 10.1021/jm801107u
BindingDB Entry DOI: 10.7270/Q2ZK5GHK
More data for this
Ligand-Target Pair
Caspase-7


(Homo sapiens (Human))
BDBM50273337
PNG
((S)-1-((1-(2-Fluoroethyl)-1H-[1,2,3]-triazol-4-yl)...)
Show SMILES FCCn1cc(CN2C(=O)C(=O)c3cc(ccc23)S(=O)(=O)N2CCC[C@H]2COc2ccccc2)nn1 |r|
Show InChI InChI=1S/C24H24FN5O5S/c25-10-12-28-14-17(26-27-28)15-29-22-9-8-20(13-21(22)23(31)24(29)32)36(33,34)30-11-4-5-18(30)16-35-19-6-2-1-3-7-19/h1-3,6-9,13-14,18H,4-5,10-12,15-16H2/t18-/m0/s1
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n/an/an/an/a 28.2n/an/an/an/a



Imperial College London

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase 7 assessed as accumulation of 7-amino-4-methylcoumarin substrate


J Med Chem 51: 8057-67 (2008)


Article DOI: 10.1021/jm801107u
BindingDB Entry DOI: 10.7270/Q2ZK5GHK
More data for this
Ligand-Target Pair
Caspase-7


(Homo sapiens (Human))
BDBM50273338
PNG
((S)-1-((1-(2-Fluoroethyl)-1H-[1,2,3]-triazol-4-yl)...)
Show SMILES FCCn1cc(CN2C(=O)C(=O)c3cc(ccc23)S(=O)(=O)N2CCC[C@H]2COc2ccc(F)cc2F)nn1 |r|
Show InChI InChI=1S/C24H22F3N5O5S/c25-7-9-30-12-16(28-29-30)13-31-21-5-4-18(11-19(21)23(33)24(31)34)38(35,36)32-8-1-2-17(32)14-37-22-6-3-15(26)10-20(22)27/h3-6,10-12,17H,1-2,7-9,13-14H2/t17-/m0/s1
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n/an/an/an/a 2.20n/an/an/an/a



Imperial College London

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase 7 assessed as accumulation of 7-amino-4-methylcoumarin substrate


J Med Chem 51: 8057-67 (2008)


Article DOI: 10.1021/jm801107u
BindingDB Entry DOI: 10.7270/Q2ZK5GHK
More data for this
Ligand-Target Pair
Caspase-7


(Homo sapiens (Human))
BDBM50273339
PNG
((S)-1-(4-Fluorobenzyl)-5-(2-((1-(2-fluoroethyl)-1H...)
Show SMILES FCCn1cc(COC[C@@H]2CCCN2S(=O)(=O)c2ccc3N(Cc4ccc(F)cc4)C(=O)C(=O)c3c2)nn1 |r|
Show InChI InChI=1S/C25H25F2N5O5S/c26-9-11-30-14-19(28-29-30)15-37-16-20-2-1-10-32(20)38(35,36)21-7-8-23-22(12-21)24(33)25(34)31(23)13-17-3-5-18(27)6-4-17/h3-8,12,14,20H,1-2,9-11,13,15-16H2/t20-/m0/s1
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n/an/an/an/a 18.3n/an/an/an/a



Imperial College London

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase 7 assessed as accumulation of 7-amino-4-methylcoumarin substrate


J Med Chem 51: 8057-67 (2008)


Article DOI: 10.1021/jm801107u
BindingDB Entry DOI: 10.7270/Q2ZK5GHK
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM10323
PNG
((S)-1-Benzyl-5-{1-[2-(phenoxymethyl)pyrrolidinyl]s...)
Show SMILES O=C1N(Cc2ccccc2)c2ccc(cc2C1=O)S(=O)(=O)N1CCC[C@H]1COc1ccccc1 |r|
Show InChI InChI=1S/C26H24N2O5S/c29-25-23-16-22(13-14-24(23)27(26(25)30)17-19-8-3-1-4-9-19)34(31,32)28-15-7-10-20(28)18-33-21-11-5-2-6-12-21/h1-6,8-9,11-14,16,20H,7,10,15,17-18H2/t20-/m0/s1
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n/an/an/an/a>5.00E+3n/an/an/an/a



Imperial College London

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase 1 assessed as accumulation of 7-amino-4-methylcoumarin substrate


J Med Chem 51: 8057-67 (2008)


Article DOI: 10.1021/jm801107u
BindingDB Entry DOI: 10.7270/Q2ZK5GHK
More data for this
Ligand-Target Pair
Caspase-6


(Homo sapiens (Human))
BDBM10323
PNG
((S)-1-Benzyl-5-{1-[2-(phenoxymethyl)pyrrolidinyl]s...)
Show SMILES O=C1N(Cc2ccccc2)c2ccc(cc2C1=O)S(=O)(=O)N1CCC[C@H]1COc1ccccc1 |r|
Show InChI InChI=1S/C26H24N2O5S/c29-25-23-16-22(13-14-24(23)27(26(25)30)17-19-8-3-1-4-9-19)34(31,32)28-15-7-10-20(28)18-33-21-11-5-2-6-12-21/h1-6,8-9,11-14,16,20H,7,10,15,17-18H2/t20-/m0/s1
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n/an/an/an/a>5.00E+3n/an/an/an/a



Imperial College London

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase 6 assessed as accumulation of 7-amino-4-methylcoumarin substrate


J Med Chem 51: 8057-67 (2008)


Article DOI: 10.1021/jm801107u
BindingDB Entry DOI: 10.7270/Q2ZK5GHK
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM50273337
PNG
((S)-1-((1-(2-Fluoroethyl)-1H-[1,2,3]-triazol-4-yl)...)
Show SMILES FCCn1cc(CN2C(=O)C(=O)c3cc(ccc23)S(=O)(=O)N2CCC[C@H]2COc2ccccc2)nn1 |r|
Show InChI InChI=1S/C24H24FN5O5S/c25-10-12-28-14-17(26-27-28)15-29-22-9-8-20(13-21(22)23(31)24(29)32)36(33,34)30-11-4-5-18(30)16-35-19-6-2-1-3-7-19/h1-3,6-9,13-14,18H,4-5,10-12,15-16H2/t18-/m0/s1
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n/an/an/an/a>5.00E+3n/an/an/an/a



Imperial College London

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase 1 assessed as accumulation of 7-amino-4-methylcoumarin substrate


J Med Chem 51: 8057-67 (2008)


Article DOI: 10.1021/jm801107u
BindingDB Entry DOI: 10.7270/Q2ZK5GHK
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM50273992
PNG
((S)-1-(2-Propynyl)-5-(2-(2,4-difluorophenoxymethyl...)
Show SMILES Fc1ccc(OC[C@@H]2CCCN2S(=O)(=O)c2ccc3N(CC#C)C(=O)C(=O)c3c2)c(F)c1 |r|
Show InChI InChI=1S/C22H18F2N2O5S/c1-2-9-25-19-7-6-16(12-17(19)21(27)22(25)28)32(29,30)26-10-3-4-15(26)13-31-20-8-5-14(23)11-18(20)24/h1,5-8,11-12,15H,3-4,9-10,13H2/t15-/m0/s1
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n/an/an/an/a>5.00E+3n/an/an/an/a



Imperial College London

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase 1 assessed as accumulation of 7-amino-4-methylcoumarin substrate


J Med Chem 51: 8057-67 (2008)


Article DOI: 10.1021/jm801107u
BindingDB Entry DOI: 10.7270/Q2ZK5GHK
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM50273991
PNG
((S)-1-(4-Fluorobenzyl)-5-(2-(pyrimidin-4-yloxymeth...)
Show SMILES Fc1ccc(CN2C(=O)C(=O)c3cc(ccc23)S(=O)(=O)N2CCC[C@H]2COc2ccncn2)cc1 |r|
Show InChI InChI=1S/C24H21FN4O5S/c25-17-5-3-16(4-6-17)13-28-21-8-7-19(12-20(21)23(30)24(28)31)35(32,33)29-11-1-2-18(29)14-34-22-9-10-26-15-27-22/h3-10,12,15,18H,1-2,11,13-14H2/t18-/m0/s1
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n/an/an/an/a>5.00E+3n/an/an/an/a



Imperial College London

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase 1 assessed as accumulation of 7-amino-4-methylcoumarin substrate


J Med Chem 51: 8057-67 (2008)


Article DOI: 10.1021/jm801107u
BindingDB Entry DOI: 10.7270/Q2ZK5GHK
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM50273990
PNG
((S)-1-(4-Fluorobenzyl)-5-(2-(tetrahydro-2H-pyran-4...)
Show SMILES Fc1ccc(CN2C(=O)C(=O)c3cc(ccc23)S(=O)(=O)N2CCC[C@H]2COC2CCOCC2)cc1 |r|
Show InChI InChI=1S/C25H27FN2O6S/c26-18-5-3-17(4-6-18)15-27-23-8-7-21(14-22(23)24(29)25(27)30)35(31,32)28-11-1-2-19(28)16-34-20-9-12-33-13-10-20/h3-8,14,19-20H,1-2,9-13,15-16H2/t19-/m0/s1
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n/an/an/an/a>5.00E+3n/an/an/an/a



Imperial College London

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase 1 assessed as accumulation of 7-amino-4-methylcoumarin substrate


J Med Chem 51: 8057-67 (2008)


Article DOI: 10.1021/jm801107u
BindingDB Entry DOI: 10.7270/Q2ZK5GHK
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM50273989
PNG
((S)-1-(4-Fluorobenzyl)-5-(2-(3,5-difluorophenoxyme...)
Show SMILES Fc1ccc(CN2C(=O)C(=O)c3cc(ccc23)S(=O)(=O)N2CCC[C@H]2COc2cc(F)cc(F)c2)cc1 |r|
Show InChI InChI=1S/C26H21F3N2O5S/c27-17-5-3-16(4-6-17)14-30-24-8-7-22(13-23(24)25(32)26(30)33)37(34,35)31-9-1-2-20(31)15-36-21-11-18(28)10-19(29)12-21/h3-8,10-13,20H,1-2,9,14-15H2/t20-/m0/s1
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n/an/an/an/a>5.00E+3n/an/an/an/a



Imperial College London

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase 1 assessed as accumulation of 7-amino-4-methylcoumarin substrate


J Med Chem 51: 8057-67 (2008)


Article DOI: 10.1021/jm801107u
BindingDB Entry DOI: 10.7270/Q2ZK5GHK
More data for this
Ligand-Target Pair
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