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15 similar compounds to monomer 50031588

Compile data set for download or QSAR
Wt: 372.4
BDBM50031581
Wt: 316.3
BDBM50031577
Wt: 344.4
BDBM50031579
Wt: 344.3
BDBM50031583
Wt: 450.2
BDBM50031590
Wt: 464.2
BDBM50031591
Wt: 492.3
BDBM50031593
Wt: 506.3
BDBM50031594
Wt: 417.2
BDBM50031599
Wt: 475.3
BDBM50031605
Wt: 342.3
BDBM50031609
Wt: 402.4
BDBM50031611
Wt: 449.4
BDBM50031614
Wt: 417.4
BDBM50031626
Wt: 417.4
BDBM50031629

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 49 hits for monomerid = 50031581,50031577,50031579,50031583,50031590,50031591,50031593,50031594,50031599,50031605,50031609,50031611,50031614,50031626,50031629   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50031577
PNG
(CHEMBL3359164)
Show SMILES CC(C)(C)OC(=O)NCCOc1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1S/C13H20N2O5S/c1-13(2,3)20-12(16)15-8-9-19-10-4-6-11(7-5-10)21(14,17)18/h4-7H,8-9H2,1-3H3,(H,15,16)(H2,14,17,18)
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5n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human CA-2 by stopped flow CO2 hydrase assay


J Med Chem 57: 9673-86 (2014)


Article DOI: 10.1021/jm501497m
BindingDB Entry DOI: 10.7270/Q2CR5W08
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50031581
PNG
(CHEMBL3359168)
Show SMILES CC(C)(C)OC(=O)NCCCCCCOc1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1S/C17H28N2O5S/c1-17(2,3)24-16(20)19-12-6-4-5-7-13-23-14-8-10-15(11-9-14)25(18,21)22/h8-11H,4-7,12-13H2,1-3H3,(H,19,20)(H2,18,21,22)
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5.20n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human CA-2 by stopped flow CO2 hydrase assay


J Med Chem 57: 9673-86 (2014)


Article DOI: 10.1021/jm501497m
BindingDB Entry DOI: 10.7270/Q2CR5W08
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50031577
PNG
(CHEMBL3359164)
Show SMILES CC(C)(C)OC(=O)NCCOc1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1S/C13H20N2O5S/c1-13(2,3)20-12(16)15-8-9-19-10-4-6-11(7-5-10)21(14,17)18/h4-7H,8-9H2,1-3H3,(H,15,16)(H2,14,17,18)
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5.30n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human CA-1 by stopped flow CO2 hydrase assay


J Med Chem 57: 9673-86 (2014)


Article DOI: 10.1021/jm501497m
BindingDB Entry DOI: 10.7270/Q2CR5W08
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50031579
PNG
(CHEMBL3359166)
Show SMILES CC(C)(C)OC(=O)NCCCCOc1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1S/C15H24N2O5S/c1-15(2,3)22-14(18)17-10-4-5-11-21-12-6-8-13(9-7-12)23(16,19)20/h6-9H,4-5,10-11H2,1-3H3,(H,17,18)(H2,16,19,20)
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5.70n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human CA-2 by stopped flow CO2 hydrase assay


J Med Chem 57: 9673-86 (2014)


Article DOI: 10.1021/jm501497m
BindingDB Entry DOI: 10.7270/Q2CR5W08
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50031581
PNG
(CHEMBL3359168)
Show SMILES CC(C)(C)OC(=O)NCCCCCCOc1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1S/C17H28N2O5S/c1-17(2,3)24-16(20)19-12-6-4-5-7-13-23-14-8-10-15(11-9-14)25(18,21)22/h8-11H,4-7,12-13H2,1-3H3,(H,19,20)(H2,18,21,22)
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6.10n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human CA-1 by stopped flow CO2 hydrase assay


J Med Chem 57: 9673-86 (2014)


Article DOI: 10.1021/jm501497m
BindingDB Entry DOI: 10.7270/Q2CR5W08
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50031581
PNG
(CHEMBL3359168)
Show SMILES CC(C)(C)OC(=O)NCCCCCCOc1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1S/C17H28N2O5S/c1-17(2,3)24-16(20)19-12-6-4-5-7-13-23-14-8-10-15(11-9-14)25(18,21)22/h8-11H,4-7,12-13H2,1-3H3,(H,19,20)(H2,18,21,22)
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6.40n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human CA-12 by stopped flow CO2 hydrase assay


J Med Chem 57: 9673-86 (2014)


Article DOI: 10.1021/jm501497m
BindingDB Entry DOI: 10.7270/Q2CR5W08
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50031579
PNG
(CHEMBL3359166)
Show SMILES CC(C)(C)OC(=O)NCCCCOc1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1S/C15H24N2O5S/c1-15(2,3)22-14(18)17-10-4-5-11-21-12-6-8-13(9-7-12)23(16,19)20/h6-9H,4-5,10-11H2,1-3H3,(H,17,18)(H2,16,19,20)
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6.60n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human CA-12 by stopped flow CO2 hydrase assay


J Med Chem 57: 9673-86 (2014)


Article DOI: 10.1021/jm501497m
BindingDB Entry DOI: 10.7270/Q2CR5W08
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50031581
PNG
(CHEMBL3359168)
Show SMILES CC(C)(C)OC(=O)NCCCCCCOc1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1S/C17H28N2O5S/c1-17(2,3)24-16(20)19-12-6-4-5-7-13-23-14-8-10-15(11-9-14)25(18,21)22/h8-11H,4-7,12-13H2,1-3H3,(H,19,20)(H2,18,21,22)
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6.90n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human CA-9 by stopped flow CO2 hydrase assay


J Med Chem 57: 9673-86 (2014)


Article DOI: 10.1021/jm501497m
BindingDB Entry DOI: 10.7270/Q2CR5W08
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50031577
PNG
(CHEMBL3359164)
Show SMILES CC(C)(C)OC(=O)NCCOc1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1S/C13H20N2O5S/c1-13(2,3)20-12(16)15-8-9-19-10-4-6-11(7-5-10)21(14,17)18/h4-7H,8-9H2,1-3H3,(H,15,16)(H2,14,17,18)
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7.20n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human CA-12 by stopped flow CO2 hydrase assay


J Med Chem 57: 9673-86 (2014)


Article DOI: 10.1021/jm501497m
BindingDB Entry DOI: 10.7270/Q2CR5W08
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50031579
PNG
(CHEMBL3359166)
Show SMILES CC(C)(C)OC(=O)NCCCCOc1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1S/C15H24N2O5S/c1-15(2,3)22-14(18)17-10-4-5-11-21-12-6-8-13(9-7-12)23(16,19)20/h6-9H,4-5,10-11H2,1-3H3,(H,17,18)(H2,16,19,20)
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7.70n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human CA-9 by stopped flow CO2 hydrase assay


J Med Chem 57: 9673-86 (2014)


Article DOI: 10.1021/jm501497m
BindingDB Entry DOI: 10.7270/Q2CR5W08
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50031577
PNG
(CHEMBL3359164)
Show SMILES CC(C)(C)OC(=O)NCCOc1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1S/C13H20N2O5S/c1-13(2,3)20-12(16)15-8-9-19-10-4-6-11(7-5-10)21(14,17)18/h4-7H,8-9H2,1-3H3,(H,15,16)(H2,14,17,18)
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8.30n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human CA-9 by stopped flow CO2 hydrase assay


J Med Chem 57: 9673-86 (2014)


Article DOI: 10.1021/jm501497m
BindingDB Entry DOI: 10.7270/Q2CR5W08
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50031583
PNG
(CHEMBL3359170)
Show SMILES NS(=O)(=O)c1ccc(OCCC[NH3+])cc1
Show InChI InChI=1S/C9H14N2O3S/c10-6-1-7-14-8-2-4-9(5-3-8)15(11,12)13/h2-5H,1,6-7,10H2,(H2,11,12,13)/p+1
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9.60n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human CA-12 by stopped flow CO2 hydrase assay


J Med Chem 57: 9673-86 (2014)


Article DOI: 10.1021/jm501497m
BindingDB Entry DOI: 10.7270/Q2CR5W08
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50031583
PNG
(CHEMBL3359170)
Show SMILES NS(=O)(=O)c1ccc(OCCC[NH3+])cc1
Show InChI InChI=1S/C9H14N2O3S/c10-6-1-7-14-8-2-4-9(5-3-8)15(11,12)13/h2-5H,1,6-7,10H2,(H2,11,12,13)/p+1
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18n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human CA-9 by stopped flow CO2 hydrase assay


J Med Chem 57: 9673-86 (2014)


Article DOI: 10.1021/jm501497m
BindingDB Entry DOI: 10.7270/Q2CR5W08
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50031583
PNG
(CHEMBL3359170)
Show SMILES NS(=O)(=O)c1ccc(OCCC[NH3+])cc1
Show InChI InChI=1S/C9H14N2O3S/c10-6-1-7-14-8-2-4-9(5-3-8)15(11,12)13/h2-5H,1,6-7,10H2,(H2,11,12,13)/p+1
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37n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human CA-2 by stopped flow CO2 hydrase assay


J Med Chem 57: 9673-86 (2014)


Article DOI: 10.1021/jm501497m
BindingDB Entry DOI: 10.7270/Q2CR5W08
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50031579
PNG
(CHEMBL3359166)
Show SMILES CC(C)(C)OC(=O)NCCCCOc1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1S/C15H24N2O5S/c1-15(2,3)22-14(18)17-10-4-5-11-21-12-6-8-13(9-7-12)23(16,19)20/h6-9H,4-5,10-11H2,1-3H3,(H,17,18)(H2,16,19,20)
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41n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human CA-1 by stopped flow CO2 hydrase assay


J Med Chem 57: 9673-86 (2014)


Article DOI: 10.1021/jm501497m
BindingDB Entry DOI: 10.7270/Q2CR5W08
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50031614
PNG
(CHEMBL3359758)
Show SMILES NC1=N[C@@]2(CO1)c1cc(ccc1Oc1ncc(cc21)-c1ccc(cc1)C#N)-c1cccnc1F
Show InChI InChI=1S/C26H16FN5O2/c27-23-19(2-1-9-30-23)17-7-8-22-20(10-17)26(14-33-25(29)32-26)21-11-18(13-31-24(21)34-22)16-5-3-15(12-28)4-6-16/h1-11,13H,14H2,(H2,29,32)/t26-/m0/s1
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210n/an/an/an/an/an/an/an/a



Amgen Inc

Curated by ChEMBL


Assay Description
Inhibition of human ERG channel expressed in HEK293 cells assessed as [3H]-dofetilide binding after 90 mins by liquid scintillation counting analysis


J Med Chem 57: 9811-31 (2014)


Article DOI: 10.1021/jm5012676
BindingDB Entry DOI: 10.7270/Q20G3MRW
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50031583
PNG
(CHEMBL3359170)
Show SMILES NS(=O)(=O)c1ccc(OCCC[NH3+])cc1
Show InChI InChI=1S/C9H14N2O3S/c10-6-1-7-14-8-2-4-9(5-3-8)15(11,12)13/h2-5H,1,6-7,10H2,(H2,11,12,13)/p+1
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452n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human CA-1 by stopped flow CO2 hydrase assay


J Med Chem 57: 9673-86 (2014)


Article DOI: 10.1021/jm501497m
BindingDB Entry DOI: 10.7270/Q2CR5W08
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50031626
PNG
(CHEMBL3359750)
Show SMILES CC(C)(C)COc1ccc2Oc3ncc(cc3[C@@]3(COC(N)=N3)c2c1)-c1cncnc1
Show InChI InChI=1S/C23H23N5O3/c1-22(2,3)11-29-16-4-5-19-17(7-16)23(12-30-21(24)28-23)18-6-14(10-27-20(18)31-19)15-8-25-13-26-9-15/h4-10,13H,11-12H2,1-3H3,(H2,24,28)/t23-/m1/s1
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3.81E+3n/an/an/an/an/an/an/an/a



Amgen Inc

Curated by ChEMBL


Assay Description
Inhibition of human ERG channel expressed in HEK293 cells assessed as [3H]-dofetilide binding after 90 mins by liquid scintillation counting analysis


J Med Chem 57: 9811-31 (2014)


Article DOI: 10.1021/jm5012676
BindingDB Entry DOI: 10.7270/Q20G3MRW
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50031629
PNG
(CHEMBL3359747)
Show SMILES CC(C)(C)COc1cnc2Oc3ccc(cc3[C@@]3(COC(N)=N3)c2c1)-c1cncnc1
Show InChI InChI=1S/C23H23N5O3/c1-22(2,3)11-29-16-7-18-20(27-10-16)31-19-5-4-14(15-8-25-13-26-9-15)6-17(19)23(18)12-30-21(24)28-23/h4-10,13H,11-12H2,1-3H3,(H2,24,28)/t23-/m0/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



Amgen Inc

Curated by ChEMBL


Assay Description
Inhibition of human ERG channel expressed in HEK293 cells assessed as [3H]-dofetilide binding after 90 mins by liquid scintillation counting analysis


J Med Chem 57: 9811-31 (2014)


Article DOI: 10.1021/jm5012676
BindingDB Entry DOI: 10.7270/Q20G3MRW
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))
BDBM50031611
PNG
(CHEMBL3359203)
Show SMILES COC[C@@H]1CCCN1S(=O)(=O)c1cc2C(=O)C(=O)N(CCCF)c2c(F)c1
Show InChI InChI=1S/C17H20F2N2O5S/c1-26-10-11-4-2-7-21(11)27(24,25)12-8-13-15(14(19)9-12)20(6-3-5-18)17(23)16(13)22/h8-9,11H,2-7,10H2,1H3/t11-/m0/s1
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n/an/a 41n/an/an/an/an/an/a



Westf£lische Wilhelms-Universit£t M£nster

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase 3 using Ac-DEVD-AMC substrate assessed as accumulation of cleaved fluorogenic product


J Med Chem 57: 9383-95 (2014)


Article DOI: 10.1021/jm500718e
BindingDB Entry DOI: 10.7270/Q2474CGM
More data for this
Ligand-Target Pair
Caspase-6


(Homo sapiens (Human))
BDBM50031594
PNG
(CHEMBL3359186)
Show SMILES CCCCN1C(=O)C(=O)c2cc(cc(I)c12)S(=O)(=O)N1CCC[C@H]1COC
Show InChI InChI=1S/C18H23IN2O5S/c1-3-4-7-20-16-14(17(22)18(20)23)9-13(10-15(16)19)27(24,25)21-8-5-6-12(21)11-26-2/h9-10,12H,3-8,11H2,1-2H3/t12-/m0/s1
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n/an/a 5.00E+5n/an/an/an/an/an/a



Westf£lische Wilhelms-Universit£t M£nster

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase 6 using Ac-VEID-AMC substrate assessed as accumulation of cleaved fluorogenic product


J Med Chem 57: 9383-95 (2014)


Article DOI: 10.1021/jm500718e
BindingDB Entry DOI: 10.7270/Q2474CGM
More data for this
Ligand-Target Pair
Caspase-6


(Homo sapiens (Human))
BDBM50031605
PNG
(CHEMBL3359197)
Show SMILES COC[C@@H]1CCCN1S(=O)(=O)c1cc2C(=O)C(=O)N(CCCCO)c2c(Br)c1
Show InChI InChI=1S/C18H23BrN2O6S/c1-27-11-12-5-4-7-21(12)28(25,26)13-9-14-16(15(19)10-13)20(6-2-3-8-22)18(24)17(14)23/h9-10,12,22H,2-8,11H2,1H3/t12-/m0/s1
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n/an/a 5.00E+5n/an/an/an/an/an/a



Westf£lische Wilhelms-Universit£t M£nster

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase 6 using Ac-VEID-AMC substrate assessed as accumulation of cleaved fluorogenic product


J Med Chem 57: 9383-95 (2014)


Article DOI: 10.1021/jm500718e
BindingDB Entry DOI: 10.7270/Q2474CGM
More data for this
Ligand-Target Pair
Caspase-6


(Homo sapiens (Human))
BDBM50031609
PNG
(CHEMBL3359201)
Show SMILES COC[C@@H]1CCCN1S(=O)(=O)c1cc2C(=O)C(=O)Nc2c(F)c1
Show InChI InChI=1S/C14H15FN2O5S/c1-22-7-8-3-2-4-17(8)23(20,21)9-5-10-12(11(15)6-9)16-14(19)13(10)18/h5-6,8H,2-4,7H2,1H3,(H,16,18,19)/t8-/m0/s1
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n/an/a 5.00E+5n/an/an/an/an/an/a



Westf£lische Wilhelms-Universit£t M£nster

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase 6 using Ac-VEID-AMC substrate assessed as accumulation of cleaved fluorogenic product


J Med Chem 57: 9383-95 (2014)


Article DOI: 10.1021/jm500718e
BindingDB Entry DOI: 10.7270/Q2474CGM
More data for this
Ligand-Target Pair
Caspase-6


(Homo sapiens (Human))
BDBM50031611
PNG
(CHEMBL3359203)
Show SMILES COC[C@@H]1CCCN1S(=O)(=O)c1cc2C(=O)C(=O)N(CCCF)c2c(F)c1
Show InChI InChI=1S/C17H20F2N2O5S/c1-26-10-11-4-2-7-21(11)27(24,25)12-8-13-15(14(19)9-12)20(6-3-5-18)17(23)16(13)22/h8-9,11H,2-7,10H2,1H3/t11-/m0/s1
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n/an/a 1.29E+4n/an/an/an/an/an/a



Westf£lische Wilhelms-Universit£t M£nster

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase 6 using Ac-VEID-AMC substrate assessed as accumulation of cleaved fluorogenic product


J Med Chem 57: 9383-95 (2014)


Article DOI: 10.1021/jm500718e
BindingDB Entry DOI: 10.7270/Q2474CGM
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50031614
PNG
(CHEMBL3359758)
Show SMILES NC1=N[C@@]2(CO1)c1cc(ccc1Oc1ncc(cc21)-c1ccc(cc1)C#N)-c1cccnc1F
Show InChI InChI=1S/C26H16FN5O2/c27-23-19(2-1-9-30-23)17-7-8-22-20(10-17)26(14-33-25(29)32-26)21-11-18(13-31-24(21)34-22)16-5-3-15(12-28)4-6-16/h1-11,13H,14H2,(H2,29,32)/t26-/m0/s1
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n/an/a 8.20n/an/an/an/an/an/a



Amgen Inc

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in HEK293 cells assessed as Abeta40 level after overnight incubation by sandwich ELISA


J Med Chem 57: 9811-31 (2014)


Article DOI: 10.1021/jm5012676
BindingDB Entry DOI: 10.7270/Q20G3MRW
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50031626
PNG
(CHEMBL3359750)
Show SMILES CC(C)(C)COc1ccc2Oc3ncc(cc3[C@@]3(COC(N)=N3)c2c1)-c1cncnc1
Show InChI InChI=1S/C23H23N5O3/c1-22(2,3)11-29-16-4-5-19-17(7-16)23(12-30-21(24)28-23)18-6-14(10-27-20(18)31-19)15-8-25-13-26-9-15/h4-10,13H,11-12H2,1-3H3,(H2,24,28)/t23-/m1/s1
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n/an/a 1.35E+3n/an/an/an/an/an/a



Amgen Inc

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in HEK293 cells assessed as Abeta40 level after overnight incubation by sandwich ELISA


J Med Chem 57: 9811-31 (2014)


Article DOI: 10.1021/jm5012676
BindingDB Entry DOI: 10.7270/Q20G3MRW
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50031629
PNG
(CHEMBL3359747)
Show SMILES CC(C)(C)COc1cnc2Oc3ccc(cc3[C@@]3(COC(N)=N3)c2c1)-c1cncnc1
Show InChI InChI=1S/C23H23N5O3/c1-22(2,3)11-29-16-7-18-20(27-10-16)31-19-5-4-14(15-8-25-13-26-9-15)6-17(19)23(18)12-30-21(24)28-23/h4-10,13H,11-12H2,1-3H3,(H2,24,28)/t23-/m0/s1
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n/an/a 4.40n/an/an/an/an/an/a



Amgen Inc

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in HEK293 cells assessed as Abeta40 level after overnight incubation by sandwich ELISA


J Med Chem 57: 9811-31 (2014)


Article DOI: 10.1021/jm5012676
BindingDB Entry DOI: 10.7270/Q20G3MRW
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50031614
PNG
(CHEMBL3359758)
Show SMILES NC1=N[C@@]2(CO1)c1cc(ccc1Oc1ncc(cc21)-c1ccc(cc1)C#N)-c1cccnc1F
Show InChI InChI=1S/C26H16FN5O2/c27-23-19(2-1-9-30-23)17-7-8-22-20(10-17)26(14-33-25(29)32-26)21-11-18(13-31-24(21)34-22)16-5-3-15(12-28)4-6-16/h1-11,13H,14H2,(H2,29,32)/t26-/m0/s1
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n/an/a 0.800n/an/an/an/an/an/a



Amgen Inc

Curated by ChEMBL


Assay Description
Inhibition of BACE1 (unknown origin) incubated for 60 mins prior to substrate addition measured after 60 mins by fluorescence assay


J Med Chem 57: 9811-31 (2014)


Article DOI: 10.1021/jm5012676
BindingDB Entry DOI: 10.7270/Q20G3MRW
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50031626
PNG
(CHEMBL3359750)
Show SMILES CC(C)(C)COc1ccc2Oc3ncc(cc3[C@@]3(COC(N)=N3)c2c1)-c1cncnc1
Show InChI InChI=1S/C23H23N5O3/c1-22(2,3)11-29-16-4-5-19-17(7-16)23(12-30-21(24)28-23)18-6-14(10-27-20(18)31-19)15-8-25-13-26-9-15/h4-10,13H,11-12H2,1-3H3,(H2,24,28)/t23-/m1/s1
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n/an/a 248n/an/an/an/an/an/a



Amgen Inc

Curated by ChEMBL


Assay Description
Inhibition of BACE1 (unknown origin) incubated for 60 mins prior to substrate addition measured after 60 mins by fluorescence assay


J Med Chem 57: 9811-31 (2014)


Article DOI: 10.1021/jm5012676
BindingDB Entry DOI: 10.7270/Q20G3MRW
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))
BDBM50031609
PNG
(CHEMBL3359201)
Show SMILES COC[C@@H]1CCCN1S(=O)(=O)c1cc2C(=O)C(=O)Nc2c(F)c1
Show InChI InChI=1S/C14H15FN2O5S/c1-22-7-8-3-2-4-17(8)23(20,21)9-5-10-12(11(15)6-9)16-14(19)13(10)18/h5-6,8H,2-4,7H2,1H3,(H,16,18,19)/t8-/m0/s1
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n/an/a 5.00E+5n/an/an/an/an/an/a



Westf£lische Wilhelms-Universit£t M£nster

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase 3 using Ac-DEVD-AMC substrate assessed as accumulation of cleaved fluorogenic product


J Med Chem 57: 9383-95 (2014)


Article DOI: 10.1021/jm500718e
BindingDB Entry DOI: 10.7270/Q2474CGM
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))
BDBM50031605
PNG
(CHEMBL3359197)
Show SMILES COC[C@@H]1CCCN1S(=O)(=O)c1cc2C(=O)C(=O)N(CCCCO)c2c(Br)c1
Show InChI InChI=1S/C18H23BrN2O6S/c1-27-11-12-5-4-7-21(12)28(25,26)13-9-14-16(15(19)10-13)20(6-2-3-8-22)18(24)17(14)23/h9-10,12,22H,2-8,11H2,1H3/t12-/m0/s1
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n/an/a 2.60n/an/an/an/an/an/a



Westf£lische Wilhelms-Universit£t M£nster

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase 3 using Ac-DEVD-AMC substrate assessed as accumulation of cleaved fluorogenic product


J Med Chem 57: 9383-95 (2014)


Article DOI: 10.1021/jm500718e
BindingDB Entry DOI: 10.7270/Q2474CGM
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))
BDBM50031599
PNG
(CHEMBL3359191)
Show SMILES COC[C@@H]1CCCN1S(=O)(=O)c1cc2C(=O)C(=O)N(C)c2c(Br)c1
Show InChI InChI=1S/C15H17BrN2O5S/c1-17-13-11(14(19)15(17)20)6-10(7-12(13)16)24(21,22)18-5-3-4-9(18)8-23-2/h6-7,9H,3-5,8H2,1-2H3/t9-/m0/s1
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n/an/a 353n/an/an/an/an/an/a



Westf£lische Wilhelms-Universit£t M£nster

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase 3 using Ac-DEVD-AMC substrate assessed as accumulation of cleaved fluorogenic product


J Med Chem 57: 9383-95 (2014)


Article DOI: 10.1021/jm500718e
BindingDB Entry DOI: 10.7270/Q2474CGM
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))
BDBM50031594
PNG
(CHEMBL3359186)
Show SMILES CCCCN1C(=O)C(=O)c2cc(cc(I)c12)S(=O)(=O)N1CCC[C@H]1COC
Show InChI InChI=1S/C18H23IN2O5S/c1-3-4-7-20-16-14(17(22)18(20)23)9-13(10-15(16)19)27(24,25)21-8-5-6-12(21)11-26-2/h9-10,12H,3-8,11H2,1-2H3/t12-/m0/s1
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n/an/a 17n/an/an/an/an/an/a



Westf£lische Wilhelms-Universit£t M£nster

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase 3 using Ac-DEVD-AMC substrate assessed as accumulation of cleaved fluorogenic product


J Med Chem 57: 9383-95 (2014)


Article DOI: 10.1021/jm500718e
BindingDB Entry DOI: 10.7270/Q2474CGM
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))
BDBM50031593
PNG
(CHEMBL3359185)
Show SMILES CCCN1C(=O)C(=O)c2cc(cc(I)c12)S(=O)(=O)N1CCC[C@H]1COC
Show InChI InChI=1S/C17H21IN2O5S/c1-3-6-19-15-13(16(21)17(19)22)8-12(9-14(15)18)26(23,24)20-7-4-5-11(20)10-25-2/h8-9,11H,3-7,10H2,1-2H3/t11-/m0/s1
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n/an/a 124n/an/an/an/an/an/a



Westf£lische Wilhelms-Universit£t M£nster

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase 3 using Ac-DEVD-AMC substrate assessed as accumulation of cleaved fluorogenic product


J Med Chem 57: 9383-95 (2014)


Article DOI: 10.1021/jm500718e
BindingDB Entry DOI: 10.7270/Q2474CGM
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))
BDBM50031591
PNG
(CHEMBL3359183)
Show SMILES COC[C@@H]1CCCN1S(=O)(=O)c1cc2C(=O)C(=O)N(C)c2c(I)c1
Show InChI InChI=1S/C15H17IN2O5S/c1-17-13-11(14(19)15(17)20)6-10(7-12(13)16)24(21,22)18-5-3-4-9(18)8-23-2/h6-7,9H,3-5,8H2,1-2H3/t9-/m0/s1
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n/an/a 1.19E+3n/an/an/an/an/an/a



Westf£lische Wilhelms-Universit£t M£nster

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase 3 using Ac-DEVD-AMC substrate assessed as accumulation of cleaved fluorogenic product


J Med Chem 57: 9383-95 (2014)


Article DOI: 10.1021/jm500718e
BindingDB Entry DOI: 10.7270/Q2474CGM
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))
BDBM50031590
PNG
(CHEMBL3359182)
Show SMILES COC[C@@H]1CCCN1S(=O)(=O)c1cc2C(=O)C(=O)Nc2c(I)c1
Show InChI InChI=1S/C14H15IN2O5S/c1-22-7-8-3-2-4-17(8)23(20,21)9-5-10-12(11(15)6-9)16-14(19)13(10)18/h5-6,8H,2-4,7H2,1H3,(H,16,18,19)/t8-/m0/s1
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n/an/a 5.00E+5n/an/an/an/an/an/a



Westf£lische Wilhelms-Universit£t M£nster

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase 3 using Ac-DEVD-AMC substrate assessed as accumulation of cleaved fluorogenic product


J Med Chem 57: 9383-95 (2014)


Article DOI: 10.1021/jm500718e
BindingDB Entry DOI: 10.7270/Q2474CGM
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM50031594
PNG
(CHEMBL3359186)
Show SMILES CCCCN1C(=O)C(=O)c2cc(cc(I)c12)S(=O)(=O)N1CCC[C@H]1COC
Show InChI InChI=1S/C18H23IN2O5S/c1-3-4-7-20-16-14(17(22)18(20)23)9-13(10-15(16)19)27(24,25)21-8-5-6-12(21)11-26-2/h9-10,12H,3-8,11H2,1-2H3/t12-/m0/s1
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n/an/a 5.00E+5n/an/an/an/an/an/a



Westf£lische Wilhelms-Universit£t M£nster

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase 1 using Ac-YVAD-AMC substrate assessed as accumulation of cleaved fluorogenic product


J Med Chem 57: 9383-95 (2014)


Article DOI: 10.1021/jm500718e
BindingDB Entry DOI: 10.7270/Q2474CGM
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM50031605
PNG
(CHEMBL3359197)
Show SMILES COC[C@@H]1CCCN1S(=O)(=O)c1cc2C(=O)C(=O)N(CCCCO)c2c(Br)c1
Show InChI InChI=1S/C18H23BrN2O6S/c1-27-11-12-5-4-7-21(12)28(25,26)13-9-14-16(15(19)10-13)20(6-2-3-8-22)18(24)17(14)23/h9-10,12,22H,2-8,11H2,1H3/t12-/m0/s1
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n/an/a 5.00E+5n/an/an/an/an/an/a



Westf£lische Wilhelms-Universit£t M£nster

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase 1 using Ac-YVAD-AMC substrate assessed as accumulation of cleaved fluorogenic product


J Med Chem 57: 9383-95 (2014)


Article DOI: 10.1021/jm500718e
BindingDB Entry DOI: 10.7270/Q2474CGM
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM50031609
PNG
(CHEMBL3359201)
Show SMILES COC[C@@H]1CCCN1S(=O)(=O)c1cc2C(=O)C(=O)Nc2c(F)c1
Show InChI InChI=1S/C14H15FN2O5S/c1-22-7-8-3-2-4-17(8)23(20,21)9-5-10-12(11(15)6-9)16-14(19)13(10)18/h5-6,8H,2-4,7H2,1H3,(H,16,18,19)/t8-/m0/s1
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n/an/a 5.00E+5n/an/an/an/an/an/a



Westf£lische Wilhelms-Universit£t M£nster

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase 1 using Ac-YVAD-AMC substrate assessed as accumulation of cleaved fluorogenic product


J Med Chem 57: 9383-95 (2014)


Article DOI: 10.1021/jm500718e
BindingDB Entry DOI: 10.7270/Q2474CGM
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50031629
PNG
(CHEMBL3359747)
Show SMILES CC(C)(C)COc1cnc2Oc3ccc(cc3[C@@]3(COC(N)=N3)c2c1)-c1cncnc1
Show InChI InChI=1S/C23H23N5O3/c1-22(2,3)11-29-16-7-18-20(27-10-16)31-19-5-4-14(15-8-25-13-26-9-15)6-17(19)23(18)12-30-21(24)28-23/h4-10,13H,11-12H2,1-3H3,(H2,24,28)/t23-/m0/s1
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n/an/a 0.700n/an/an/an/an/an/a



Amgen Inc

Curated by ChEMBL


Assay Description
Inhibition of BACE1 (unknown origin) incubated for 60 mins prior to substrate addition measured after 60 mins by fluorescence assay


J Med Chem 57: 9811-31 (2014)


Article DOI: 10.1021/jm5012676
BindingDB Entry DOI: 10.7270/Q20G3MRW
More data for this
Ligand-Target Pair
Caspase-7


(Homo sapiens (Human))
BDBM50031611
PNG
(CHEMBL3359203)
Show SMILES COC[C@@H]1CCCN1S(=O)(=O)c1cc2C(=O)C(=O)N(CCCF)c2c(F)c1
Show InChI InChI=1S/C17H20F2N2O5S/c1-26-10-11-4-2-7-21(11)27(24,25)12-8-13-15(14(19)9-12)20(6-3-5-18)17(23)16(13)22/h8-9,11H,2-7,10H2,1H3/t11-/m0/s1
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n/an/a 39n/an/an/an/an/an/a



Westf£lische Wilhelms-Universit£t M£nster

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase 7 using Ac-DEVD-AMC substrate assessed as accumulation of cleaved fluorogenic product


J Med Chem 57: 9383-95 (2014)


Article DOI: 10.1021/jm500718e
BindingDB Entry DOI: 10.7270/Q2474CGM
More data for this
Ligand-Target Pair
Caspase-7


(Homo sapiens (Human))
BDBM50031609
PNG
(CHEMBL3359201)
Show SMILES COC[C@@H]1CCCN1S(=O)(=O)c1cc2C(=O)C(=O)Nc2c(F)c1
Show InChI InChI=1S/C14H15FN2O5S/c1-22-7-8-3-2-4-17(8)23(20,21)9-5-10-12(11(15)6-9)16-14(19)13(10)18/h5-6,8H,2-4,7H2,1H3,(H,16,18,19)/t8-/m0/s1
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n/an/a 6.62E+3n/an/an/an/an/an/a



Westf£lische Wilhelms-Universit£t M£nster

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase 7 using Ac-DEVD-AMC substrate assessed as accumulation of cleaved fluorogenic product


J Med Chem 57: 9383-95 (2014)


Article DOI: 10.1021/jm500718e
BindingDB Entry DOI: 10.7270/Q2474CGM
More data for this
Ligand-Target Pair
Caspase-7


(Homo sapiens (Human))
BDBM50031605
PNG
(CHEMBL3359197)
Show SMILES COC[C@@H]1CCCN1S(=O)(=O)c1cc2C(=O)C(=O)N(CCCCO)c2c(Br)c1
Show InChI InChI=1S/C18H23BrN2O6S/c1-27-11-12-5-4-7-21(12)28(25,26)13-9-14-16(15(19)10-13)20(6-2-3-8-22)18(24)17(14)23/h9-10,12,22H,2-8,11H2,1H3/t12-/m0/s1
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n/an/a 23n/an/an/an/an/an/a



Westf£lische Wilhelms-Universit£t M£nster

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase 7 using Ac-DEVD-AMC substrate assessed as accumulation of cleaved fluorogenic product


J Med Chem 57: 9383-95 (2014)


Article DOI: 10.1021/jm500718e
BindingDB Entry DOI: 10.7270/Q2474CGM
More data for this
Ligand-Target Pair
Caspase-7


(Homo sapiens (Human))
BDBM50031599
PNG
(CHEMBL3359191)
Show SMILES COC[C@@H]1CCCN1S(=O)(=O)c1cc2C(=O)C(=O)N(C)c2c(Br)c1
Show InChI InChI=1S/C15H17BrN2O5S/c1-17-13-11(14(19)15(17)20)6-10(7-12(13)16)24(21,22)18-5-3-4-9(18)8-23-2/h6-7,9H,3-5,8H2,1-2H3/t9-/m0/s1
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n/an/a 553n/an/an/an/an/an/a



Westf£lische Wilhelms-Universit£t M£nster

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase 7 using Ac-DEVD-AMC substrate assessed as accumulation of cleaved fluorogenic product


J Med Chem 57: 9383-95 (2014)


Article DOI: 10.1021/jm500718e
BindingDB Entry DOI: 10.7270/Q2474CGM
More data for this
Ligand-Target Pair
Caspase-7


(Homo sapiens (Human))
BDBM50031594
PNG
(CHEMBL3359186)
Show SMILES CCCCN1C(=O)C(=O)c2cc(cc(I)c12)S(=O)(=O)N1CCC[C@H]1COC
Show InChI InChI=1S/C18H23IN2O5S/c1-3-4-7-20-16-14(17(22)18(20)23)9-13(10-15(16)19)27(24,25)21-8-5-6-12(21)11-26-2/h9-10,12H,3-8,11H2,1-2H3/t12-/m0/s1
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n/an/a 907n/an/an/an/an/an/a



Westf£lische Wilhelms-Universit£t M£nster

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase 7 using Ac-DEVD-AMC substrate assessed as accumulation of cleaved fluorogenic product


J Med Chem 57: 9383-95 (2014)


Article DOI: 10.1021/jm500718e
BindingDB Entry DOI: 10.7270/Q2474CGM
More data for this
Ligand-Target Pair
Caspase-7


(Homo sapiens (Human))
BDBM50031593
PNG
(CHEMBL3359185)
Show SMILES CCCN1C(=O)C(=O)c2cc(cc(I)c12)S(=O)(=O)N1CCC[C@H]1COC
Show InChI InChI=1S/C17H21IN2O5S/c1-3-6-19-15-13(16(21)17(19)22)8-12(9-14(15)18)26(23,24)20-7-4-5-11(20)10-25-2/h8-9,11H,3-7,10H2,1-2H3/t11-/m0/s1
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n/an/a 42n/an/an/an/an/an/a



Westf£lische Wilhelms-Universit£t M£nster

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase 7 using Ac-DEVD-AMC substrate assessed as accumulation of cleaved fluorogenic product


J Med Chem 57: 9383-95 (2014)


Article DOI: 10.1021/jm500718e
BindingDB Entry DOI: 10.7270/Q2474CGM
More data for this
Ligand-Target Pair
Caspase-7


(Homo sapiens (Human))
BDBM50031591
PNG
(CHEMBL3359183)
Show SMILES COC[C@@H]1CCCN1S(=O)(=O)c1cc2C(=O)C(=O)N(C)c2c(I)c1
Show InChI InChI=1S/C15H17IN2O5S/c1-17-13-11(14(19)15(17)20)6-10(7-12(13)16)24(21,22)18-5-3-4-9(18)8-23-2/h6-7,9H,3-5,8H2,1-2H3/t9-/m0/s1
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n/an/a 1.05E+4n/an/an/an/an/an/a



Westf£lische Wilhelms-Universit£t M£nster

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase 7 using Ac-DEVD-AMC substrate assessed as accumulation of cleaved fluorogenic product


J Med Chem 57: 9383-95 (2014)


Article DOI: 10.1021/jm500718e
BindingDB Entry DOI: 10.7270/Q2474CGM
More data for this
Ligand-Target Pair
Caspase-7


(Homo sapiens (Human))
BDBM50031590
PNG
(CHEMBL3359182)
Show SMILES COC[C@@H]1CCCN1S(=O)(=O)c1cc2C(=O)C(=O)Nc2c(I)c1
Show InChI InChI=1S/C14H15IN2O5S/c1-22-7-8-3-2-4-17(8)23(20,21)9-5-10-12(11(15)6-9)16-14(19)13(10)18/h5-6,8H,2-4,7H2,1H3,(H,16,18,19)/t8-/m0/s1
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n/an/a 5.00E+5n/an/an/an/an/an/a



Westf£lische Wilhelms-Universit£t M£nster

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase 7 using Ac-DEVD-AMC substrate assessed as accumulation of cleaved fluorogenic product


J Med Chem 57: 9383-95 (2014)


Article DOI: 10.1021/jm500718e
BindingDB Entry DOI: 10.7270/Q2474CGM
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM50031611
PNG
(CHEMBL3359203)
Show SMILES COC[C@@H]1CCCN1S(=O)(=O)c1cc2C(=O)C(=O)N(CCCF)c2c(F)c1
Show InChI InChI=1S/C17H20F2N2O5S/c1-26-10-11-4-2-7-21(11)27(24,25)12-8-13-15(14(19)9-12)20(6-3-5-18)17(23)16(13)22/h8-9,11H,2-7,10H2,1H3/t11-/m0/s1
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n/an/a 7.43E+3n/an/an/an/an/an/a



Westf£lische Wilhelms-Universit£t M£nster

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase 1 using Ac-YVAD-AMC substrate assessed as accumulation of cleaved fluorogenic product


J Med Chem 57: 9383-95 (2014)


Article DOI: 10.1021/jm500718e
BindingDB Entry DOI: 10.7270/Q2474CGM
More data for this
Ligand-Target Pair