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Compile Data Set for Download or QSAR

Found 234 hits with Last Name = 'golec' and Initial = 'jm'   
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
Aurora kinase A


(Homo sapiens (Human))
BDBM13534
PNG
(CHEMBL572878 | N-[4-({4-[(3-methyl-1H-pyrazol-5-yl...)
Show SMILES CN1CCN(CC1)c1cc(Nc2cc(C)n[nH]2)nc(Sc2ccc(NC(=O)C3CC3)cc2)n1
Show InChI InChI=1S/C23H28N8OS/c1-15-13-20(29-28-15)25-19-14-21(31-11-9-30(2)10-12-31)27-23(26-19)33-18-7-5-17(6-8-18)24-22(32)16-3-4-16/h5-8,13-14,16H,3-4,9-12H2,1-2H3,(H,24,32)(H2,25,26,27,28,29)
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0.600 -52.1n/an/an/an/an/a7.522



Vertex Pharmaceuticals (Europe) Limited



Assay Description
The kinase activity was determined by incubation of enzyme and its substrate, and test compound, in the presence ATP/[gamma-32P] ATP. After incubatio...


Nat Med 10: 262-7 (2004)


Article DOI: 10.1038/nm1003
BindingDB Entry DOI: 10.7270/Q25M63ZF
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase Aurora-C


(Homo sapiens (Human))
BDBM13534
PNG
(CHEMBL572878 | N-[4-({4-[(3-methyl-1H-pyrazol-5-yl...)
Show SMILES CN1CCN(CC1)c1cc(Nc2cc(C)n[nH]2)nc(Sc2ccc(NC(=O)C3CC3)cc2)n1
Show InChI InChI=1S/C23H28N8OS/c1-15-13-20(29-28-15)25-19-14-21(31-11-9-30(2)10-12-31)27-23(26-19)33-18-7-5-17(6-8-18)24-22(32)16-3-4-16/h5-8,13-14,16H,3-4,9-12H2,1-2H3,(H,24,32)(H2,25,26,27,28,29)
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4.60 -47.1n/an/an/an/an/a7.522



Vertex Pharmaceuticals (Europe) Limited



Assay Description
The kinase activity was determined by incubation of enzyme and its substrate, and test compound, in the presence ATP/[gamma-32P] ATP. After incubatio...


Nat Med 10: 262-7 (2004)


Article DOI: 10.1038/nm1003
BindingDB Entry DOI: 10.7270/Q25M63ZF
More data for this
Ligand-Target Pair
Caspase-1


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



TBA

Curated by ChEMBL


Assay Description
Binding affinity towards IL-1 beta converting enzyme (ICE)


Bioorg Med Chem Lett 4: 2359-2364 (1994)


Article DOI: 10.1016/0960-894X(94)85040-2
BindingDB Entry DOI: 10.7270/Q2NG4QK5
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase ATR


(Homo sapiens (Human))
BDBM50341751
PNG
(3-amino-6-(4-((1-(dimethylamino)propan-2-yl)sulfon...)
Show SMILES CC(CN(C)C)S(=O)(=O)c1ccc(cc1)-c1cnc(N)c(n1)C(=O)Nc1ccccc1
Show InChI InChI=1S/C22H25N5O3S/c1-15(14-27(2)3)31(29,30)18-11-9-16(10-12-18)19-13-24-21(23)20(26-19)22(28)25-17-7-5-4-6-8-17/h4-13,15H,14H2,1-3H3,(H2,23,24)(H,25,28)
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6n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals (Europe) Ltd.

Curated by ChEMBL


Assay Description
Competitive inhibition of full length recombinant ATR Morrison equation analysis


J Med Chem 54: 2320-30 (2011)


Article DOI: 10.1021/jm101488z
BindingDB Entry DOI: 10.7270/Q2WS8TK6
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM50283345
PNG
((S)-3-((S)-2-{(S)-2-[(S)-2-Acetylamino-3-(4-hydrox...)
Show SMILES CC(C)[C@H](NC(=O)[C@H](Cc1cc(I)c(O)c(I)c1)NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(O)=O)C=O
Show InChI InChI=1S/C23H30I2N4O8/c1-10(2)19(23(37)26-11(3)21(35)28-14(9-30)8-18(32)33)29-22(36)17(27-12(4)31)7-13-5-15(24)20(34)16(25)6-13/h5-6,9-11,14,17,19,34H,7-8H2,1-4H3,(H,26,37)(H,27,31)(H,28,35)(H,29,36)(H,32,33)/t11-,14-,17-,19-/m0/s1
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7.5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity towards IL-1 beta converting enzyme (ICE)


Bioorg Med Chem Lett 4: 2359-2364 (1994)


Article DOI: 10.1016/0960-894X(94)85040-2
BindingDB Entry DOI: 10.7270/Q2NG4QK5
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM50290014
PNG
((S)-2-((S)-2-{(S)-2-[(S)-2-Acetylamino-3-(4-hydrox...)
Show SMILES CC(C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(O)=O)C(O)=O
Show InChI InChI=1S/C23H32N4O9/c1-11(2)19(22(34)24-12(3)20(32)26-17(23(35)36)10-18(30)31)27-21(33)16(25-13(4)28)9-14-5-7-15(29)8-6-14/h5-8,11-12,16-17,19,29H,9-10H2,1-4H3,(H,24,34)(H,25,28)(H,26,32)(H,27,33)(H,30,31)(H,35,36)/t12-,16-,17-,19-/m0/s1
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9n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of IL-1 beta converting enzyme


Bioorg Med Chem Lett 7: 2181-2186 (1997)


Article DOI: 10.1016/S0960-894X(97)00394-6
BindingDB Entry DOI: 10.7270/Q2VH5NT2
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))
BDBM13534
PNG
(CHEMBL572878 | N-[4-({4-[(3-methyl-1H-pyrazol-5-yl...)
Show SMILES CN1CCN(CC1)c1cc(Nc2cc(C)n[nH]2)nc(Sc2ccc(NC(=O)C3CC3)cc2)n1
Show InChI InChI=1S/C23H28N8OS/c1-15-13-20(29-28-15)25-19-14-21(31-11-9-30(2)10-12-31)27-23(26-19)33-18-7-5-17(6-8-18)24-22(32)16-3-4-16/h5-8,13-14,16H,3-4,9-12H2,1-2H3,(H,24,32)(H2,25,26,27,28,29)
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18 -43.8n/an/an/an/an/a7.522



Vertex Pharmaceuticals (Europe) Limited



Assay Description
The kinase activity was determined by incubation of enzyme and its substrate, and test compound, in the presence ATP/[gamma-32P] ATP. After incubatio...


Nat Med 10: 262-7 (2004)


Article DOI: 10.1038/nm1003
BindingDB Entry DOI: 10.7270/Q25M63ZF
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM50283348
PNG
((S)-3-{(S)-2-[(S)-2-(3,3-Dichloro-propionylamino)-...)
Show SMILES CC(C)[C@H](NC(=O)CC(Cl)Cl)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(O)=O)C=O
Show InChI InChI=1S/C15H23Cl2N3O6/c1-7(2)13(20-11(22)5-10(16)17)15(26)18-8(3)14(25)19-9(6-21)4-12(23)24/h6-10,13H,4-5H2,1-3H3,(H,18,26)(H,19,25)(H,20,22)(H,23,24)/t8-,9-,13-/m0/s1
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28n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity towards IL-1 beta converting enzyme (ICE)


Bioorg Med Chem Lett 4: 2359-2364 (1994)


Article DOI: 10.1016/0960-894X(94)85040-2
BindingDB Entry DOI: 10.7270/Q2NG4QK5
More data for this
Ligand-Target Pair
Cytochrome P450 19A1


(Homo sapiens (Human))
BDBM13534
PNG
(CHEMBL572878 | N-[4-({4-[(3-methyl-1H-pyrazol-5-yl...)
Show SMILES CN1CCN(CC1)c1cc(Nc2cc(C)n[nH]2)nc(Sc2ccc(NC(=O)C3CC3)cc2)n1
Show InChI InChI=1S/C23H28N8OS/c1-15-13-20(29-28-15)25-19-14-21(31-11-9-30(2)10-12-31)27-23(26-19)33-18-7-5-17(6-8-18)24-22(32)16-3-4-16/h5-8,13-14,16H,3-4,9-12H2,1-2H3,(H,24,32)(H2,25,26,27,28,29)
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30 -42.5n/an/an/an/an/a7.522



Vertex Pharmaceuticals (Europe) Limited



Assay Description
The kinase activity was determined by incubation of enzyme and its substrate, and test compound, in the presence ATP/[gamma-32P] ATP. After incubatio...


Nat Med 10: 262-7 (2004)


Article DOI: 10.1038/nm1003
BindingDB Entry DOI: 10.7270/Q25M63ZF
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM50283341
PNG
((S)-3-{(S)-2-[(S)-2-((S)-2-Acetylamino-3-phenyl-pr...)
Show SMILES CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(O)=O)C=O
Show InChI InChI=1S/C23H32N4O7/c1-13(2)20(23(34)24-14(3)21(32)26-17(12-28)11-19(30)31)27-22(33)18(25-15(4)29)10-16-8-6-5-7-9-16/h5-9,12-14,17-18,20H,10-11H2,1-4H3,(H,24,34)(H,25,29)(H,26,32)(H,27,33)(H,30,31)/t14-,17-,18-,20-/m0/s1
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42n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity towards IL-1 beta converting enzyme (ICE)


Bioorg Med Chem Lett 4: 2359-2364 (1994)


Article DOI: 10.1016/0960-894X(94)85040-2
BindingDB Entry DOI: 10.7270/Q2NG4QK5
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM50290012
PNG
((S)-2-{(S)-2-[(S)-3-Methyl-2-(3-phenyl-propionylam...)
Show SMILES CC(C)[C@H](NC(=O)CCc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(O)=O)C(O)=O
Show InChI InChI=1S/C21H29N3O7/c1-12(2)18(24-16(25)10-9-14-7-5-4-6-8-14)20(29)22-13(3)19(28)23-15(21(30)31)11-17(26)27/h4-8,12-13,15,18H,9-11H2,1-3H3,(H,22,29)(H,23,28)(H,24,25)(H,26,27)(H,30,31)/t13-,15-,18-/m0/s1
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54n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of IL-1 beta converting enzyme


Bioorg Med Chem Lett 7: 2181-2186 (1997)


Article DOI: 10.1016/S0960-894X(97)00394-6
BindingDB Entry DOI: 10.7270/Q2VH5NT2
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM50290009
PNG
((S)-3-(2-{3-[2-Acetylamino-2-(4-hydroxy-phenyl)-ac...)
Show SMILES CC(=O)NC(C(=O)Nc1ccc(Cc2ccccc2)n(CC(=O)N[C@@H](CC(O)=O)C=O)c1=O)c1ccc(O)cc1
Show InChI InChI=1S/C28H28N4O8/c1-17(34)29-26(19-7-10-22(35)11-8-19)27(39)31-23-12-9-21(13-18-5-3-2-4-6-18)32(28(23)40)15-24(36)30-20(16-33)14-25(37)38/h2-12,16,20,26,35H,13-15H2,1H3,(H,29,34)(H,30,36)(H,31,39)(H,37,38)/t20-,26?/m0/s1
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54n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of IL-1 beta converting enzyme


Bioorg Med Chem Lett 7: 2181-2186 (1997)


Article DOI: 10.1016/S0960-894X(97)00394-6
BindingDB Entry DOI: 10.7270/Q2VH5NT2
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM50058529
PNG
((S)-2-[(S)-2-((S)-2-Benzyloxycarbonylamino-3-methy...)
Show SMILES CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(O)=O)C(O)=O
Show InChI InChI=1S/C20H27N3O8/c1-11(2)16(23-20(30)31-10-13-7-5-4-6-8-13)18(27)21-12(3)17(26)22-14(19(28)29)9-15(24)25/h4-8,11-12,14,16H,9-10H2,1-3H3,(H,21,27)(H,22,26)(H,23,30)(H,24,25)(H,28,29)/t12-,14-,16-/m0/s1
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55n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of IL-1 beta converting enzyme


Bioorg Med Chem Lett 7: 2181-2186 (1997)


Article DOI: 10.1016/S0960-894X(97)00394-6
BindingDB Entry DOI: 10.7270/Q2VH5NT2
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM50283346
PNG
((S)-3-[(S)-2-({(S)-2-[(S)-2-Acetylamino-3-(4-hydro...)
Show SMILES CC(C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(O)=O)C=O
Show InChI InChI=1S/C24H34N4O8/c1-13(2)21(24(36)28(5)14(3)22(34)26-17(12-29)11-20(32)33)27-23(35)19(25-15(4)30)10-16-6-8-18(31)9-7-16/h6-9,12-14,17,19,21,31H,10-11H2,1-5H3,(H,25,30)(H,26,34)(H,27,35)(H,32,33)/t14-,17-,19-,21-/m0/s1
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59n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity towards IL-1 beta converting enzyme (ICE)


Bioorg Med Chem Lett 4: 2359-2364 (1994)


Article DOI: 10.1016/0960-894X(94)85040-2
BindingDB Entry DOI: 10.7270/Q2NG4QK5
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Lck


(Homo sapiens (Human))
BDBM13534
PNG
(CHEMBL572878 | N-[4-({4-[(3-methyl-1H-pyrazol-5-yl...)
Show SMILES CN1CCN(CC1)c1cc(Nc2cc(C)n[nH]2)nc(Sc2ccc(NC(=O)C3CC3)cc2)n1
Show InChI InChI=1S/C23H28N8OS/c1-15-13-20(29-28-15)25-19-14-21(31-11-9-30(2)10-12-31)27-23(26-19)33-18-7-5-17(6-8-18)24-22(32)16-3-4-16/h5-8,13-14,16H,3-4,9-12H2,1-2H3,(H,24,32)(H2,25,26,27,28,29)
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80 -40.1n/an/an/an/an/a7.522



Vertex Pharmaceuticals (Europe) Limited



Assay Description
The kinase activity was determined by incubation of enzyme and its substrate, and test compound, in the presence ATP/[gamma-32P] ATP. After incubatio...


Nat Med 10: 262-7 (2004)


Article DOI: 10.1038/nm1003
BindingDB Entry DOI: 10.7270/Q25M63ZF
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM50283338
PNG
((S)-3-((S)-2-{(S)-2-[(S)-2-(Acetyl-methyl-amino)-3...)
Show SMILES CC(C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)N(C)C(C)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(O)=O)C=O
Show InChI InChI=1S/C24H34N4O8/c1-13(2)21(24(36)25-14(3)22(34)26-17(12-29)11-20(32)33)27-23(35)19(28(5)15(4)30)10-16-6-8-18(31)9-7-16/h6-9,12-14,17,19,21,31H,10-11H2,1-5H3,(H,25,36)(H,26,34)(H,27,35)(H,32,33)/t14-,17-,19-,21-/m0/s1
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120n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity towards IL-1 beta converting enzyme (ICE)


Bioorg Med Chem Lett 4: 2359-2364 (1994)


Article DOI: 10.1016/0960-894X(94)85040-2
BindingDB Entry DOI: 10.7270/Q2NG4QK5
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM50290015
PNG
((S)-4-Oxo-3-{(S)-2-[2-oxo-3-(3-phenyl-propionylami...)
Show SMILES C[C@@H](C(=O)N[C@@H](CC(O)=O)C=O)n1cccc(NC(=O)CCc2ccccc2)c1=O
Show InChI InChI=1S/C21H23N3O6/c1-14(20(29)22-16(13-25)12-19(27)28)24-11-5-8-17(21(24)30)23-18(26)10-9-15-6-3-2-4-7-15/h2-8,11,13-14,16H,9-10,12H2,1H3,(H,22,29)(H,23,26)(H,27,28)/t14-,16-/m0/s1
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150n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of IL-1 beta converting enzyme


Bioorg Med Chem Lett 7: 2181-2186 (1997)


Article DOI: 10.1016/S0960-894X(97)00394-6
BindingDB Entry DOI: 10.7270/Q2VH5NT2
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM50290006
PNG
((S)-3-{2-[6-Benzyl-2-oxo-3-(3-phenyl-propionylamin...)
Show SMILES OC(=O)C[C@H](NC(=O)Cn1c(Cc2ccccc2)ccc(NC(=O)CCc2ccccc2)c1=O)C=O
Show InChI InChI=1S/C27H27N3O6/c31-18-21(16-26(34)35)28-25(33)17-30-22(15-20-9-5-2-6-10-20)12-13-23(27(30)36)29-24(32)14-11-19-7-3-1-4-8-19/h1-10,12-13,18,21H,11,14-17H2,(H,28,33)(H,29,32)(H,34,35)/t21-/m0/s1
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150n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of IL-1 beta converting enzyme


Bioorg Med Chem Lett 7: 2181-2186 (1997)


Article DOI: 10.1016/S0960-894X(97)00394-6
BindingDB Entry DOI: 10.7270/Q2VH5NT2
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))
BDBM13534
PNG
(CHEMBL572878 | N-[4-({4-[(3-methyl-1H-pyrazol-5-yl...)
Show SMILES CN1CCN(CC1)c1cc(Nc2cc(C)n[nH]2)nc(Sc2ccc(NC(=O)C3CC3)cc2)n1
Show InChI InChI=1S/C23H28N8OS/c1-15-13-20(29-28-15)25-19-14-21(31-11-9-30(2)10-12-31)27-23(26-19)33-18-7-5-17(6-8-18)24-22(32)16-3-4-16/h5-8,13-14,16H,3-4,9-12H2,1-2H3,(H,24,32)(H2,25,26,27,28,29)
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PubMed
350 -36.5n/an/an/an/an/a7.522



Vertex Pharmaceuticals (Europe) Limited



Assay Description
The kinase activity was determined by incubation of enzyme and its substrate, and test compound, in the presence ATP/[gamma-32P] ATP. After incubatio...


Nat Med 10: 262-7 (2004)


Article DOI: 10.1038/nm1003
BindingDB Entry DOI: 10.7270/Q25M63ZF
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM50283343
PNG
(3-((S)-2-{(S)-2-[(S)-2-((S)-Acetylamino)-3-(4-hydr...)
Show SMILES CC(C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(O)=O)C=NNC(N)=O |w:34.35|
Show InChI InChI=1S/C24H35N7O8/c1-12(2)20(30-22(37)18(28-14(4)32)9-15-5-7-17(33)8-6-15)23(38)27-13(3)21(36)29-16(10-19(34)35)11-26-31-24(25)39/h5-8,11-13,16,18,20,33H,9-10H2,1-4H3,(H,27,38)(H,28,32)(H,29,36)(H,30,37)(H,34,35)(H3,25,31,39)/t13-,16-,18-,20-/m0/s1
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500n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity towards IL-1 beta converting enzyme (ICE)


Bioorg Med Chem Lett 4: 2359-2364 (1994)


Article DOI: 10.1016/0960-894X(94)85040-2
BindingDB Entry DOI: 10.7270/Q2NG4QK5
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM50290011
PNG
((S)-4-Oxo-3-{2-[2-oxo-6-phenyl-3-(3-phenyl-propion...)
Show SMILES OC(=O)C[C@H](NC(=O)Cn1c(ccc(NC(=O)CCc2ccccc2)c1=O)-c1ccccc1)C=O
Show InChI InChI=1S/C26H25N3O6/c30-17-20(15-25(33)34)27-24(32)16-29-22(19-9-5-2-6-10-19)13-12-21(26(29)35)28-23(31)14-11-18-7-3-1-4-8-18/h1-10,12-13,17,20H,11,14-16H2,(H,27,32)(H,28,31)(H,33,34)/t20-/m0/s1
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900n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of IL-1 beta converting enzyme


Bioorg Med Chem Lett 7: 2181-2186 (1997)


Article DOI: 10.1016/S0960-894X(97)00394-6
BindingDB Entry DOI: 10.7270/Q2VH5NT2
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM50290005
PNG
((S)-3-{2-[6-Benzyl-2-oxo-3-(3-phenyl-propionylamin...)
Show SMILES CC(C(=O)N[C@@H](CC(O)=O)C=O)n1c(Cc2ccccc2)ccc(NC(=O)CCc2ccccc2)c1=O
Show InChI InChI=1S/C28H29N3O6/c1-19(27(36)29-22(18-32)17-26(34)35)31-23(16-21-10-6-3-7-11-21)13-14-24(28(31)37)30-25(33)15-12-20-8-4-2-5-9-20/h2-11,13-14,18-19,22H,12,15-17H2,1H3,(H,29,36)(H,30,33)(H,34,35)/t19?,22-/m0/s1
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970n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of IL-1 beta converting enzyme


Bioorg Med Chem Lett 7: 2181-2186 (1997)


Article DOI: 10.1016/S0960-894X(97)00394-6
BindingDB Entry DOI: 10.7270/Q2VH5NT2
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM50290007
PNG
((S)-3-{2-[6-Butyl-2-oxo-3-(3-phenyl-propionylamino...)
Show SMILES CCCCc1ccc(NC(=O)CCc2ccccc2)c(=O)n1CC(=O)N[C@@H](CC(O)=O)C=O
Show InChI InChI=1S/C24H29N3O6/c1-2-3-9-19-11-12-20(26-21(29)13-10-17-7-5-4-6-8-17)24(33)27(19)15-22(30)25-18(16-28)14-23(31)32/h4-8,11-12,16,18H,2-3,9-10,13-15H2,1H3,(H,25,30)(H,26,29)(H,31,32)/t18-/m0/s1
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1.00E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of IL-1 beta converting enzyme


Bioorg Med Chem Lett 7: 2181-2186 (1997)


Article DOI: 10.1016/S0960-894X(97)00394-6
BindingDB Entry DOI: 10.7270/Q2VH5NT2
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM50290013
PNG
((S)-4-Oxo-3-{2-[2-oxo-6-phenethyl-3-(3-phenyl-prop...)
Show SMILES OC(=O)C[C@H](NC(=O)Cn1c(CCc2ccccc2)ccc(NC(=O)CCc2ccccc2)c1=O)C=O
Show InChI InChI=1S/C28H29N3O6/c32-19-22(17-27(35)36)29-26(34)18-31-23(13-11-20-7-3-1-4-8-20)14-15-24(28(31)37)30-25(33)16-12-21-9-5-2-6-10-21/h1-10,14-15,19,22H,11-13,16-18H2,(H,29,34)(H,30,33)(H,35,36)/t22-/m0/s1
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1.20E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of IL-1 beta converting enzyme


Bioorg Med Chem Lett 7: 2181-2186 (1997)


Article DOI: 10.1016/S0960-894X(97)00394-6
BindingDB Entry DOI: 10.7270/Q2VH5NT2
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM50290016
PNG
((S)-2-[2-((S)-2-Benzyloxycarbonylamino-3-methyl-bu...)
Show SMILES CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)NCC(=O)N[C@@H](CC(O)=O)C(O)=O
Show InChI InChI=1S/C19H25N3O8/c1-11(2)16(22-19(29)30-10-12-6-4-3-5-7-12)17(26)20-9-14(23)21-13(18(27)28)8-15(24)25/h3-7,11,13,16H,8-10H2,1-2H3,(H,20,26)(H,21,23)(H,22,29)(H,24,25)(H,27,28)/t13-,16-/m0/s1
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1.30E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of IL-1 beta converting enzyme


Bioorg Med Chem Lett 7: 2181-2186 (1997)


Article DOI: 10.1016/S0960-894X(97)00394-6
BindingDB Entry DOI: 10.7270/Q2VH5NT2
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM50283350
PNG
((S)-3-[(S)-2-((S)-2-Acetylamino-3-methyl-butyrylam...)
Show SMILES CC(C)[C@H](NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(O)=O)C=O
Show InChI InChI=1S/C14H23N3O6/c1-7(2)12(16-9(4)19)14(23)15-8(3)13(22)17-10(6-18)5-11(20)21/h6-8,10,12H,5H2,1-4H3,(H,15,23)(H,16,19)(H,17,22)(H,20,21)/t8-,10-,12-/m0/s1
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1.70E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity towards IL-1 beta converting enzyme (ICE)


Bioorg Med Chem Lett 4: 2359-2364 (1994)


Article DOI: 10.1016/0960-894X(94)85040-2
BindingDB Entry DOI: 10.7270/Q2NG4QK5
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM50283349
PNG
((S)-3-{(S)-2-[(S)-2-Acetylamino-3-(4-hydroxy-pheny...)
Show SMILES C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O)C(=O)N[C@@H](CC(O)=O)C=O
Show InChI InChI=1S/C18H23N3O7/c1-10(17(27)21-13(9-22)8-16(25)26)19-18(28)15(20-11(2)23)7-12-3-5-14(24)6-4-12/h3-6,9-10,13,15,24H,7-8H2,1-2H3,(H,19,28)(H,20,23)(H,21,27)(H,25,26)/t10-,13-,15-/m0/s1
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2.10E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity towards IL-1 beta converting enzyme (ICE)


Bioorg Med Chem Lett 4: 2359-2364 (1994)


Article DOI: 10.1016/0960-894X(94)85040-2
BindingDB Entry DOI: 10.7270/Q2NG4QK5
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM50283342
PNG
((S)-3-{(S)-2-[(S)-2-Acetylamino-3-(4-hydroxy-pheny...)
Show SMILES CC(C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O)C(=O)N[C@@H](CC(O)=O)C=O
Show InChI InChI=1S/C20H27N3O7/c1-11(2)18(20(30)22-14(10-24)9-17(27)28)23-19(29)16(21-12(3)25)8-13-4-6-15(26)7-5-13/h4-7,10-11,14,16,18,26H,8-9H2,1-3H3,(H,21,25)(H,22,30)(H,23,29)(H,27,28)/t14-,16-,18-/m0/s1
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2.40E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity towards IL-1 beta converting enzyme (ICE)


Bioorg Med Chem Lett 4: 2359-2364 (1994)


Article DOI: 10.1016/0960-894X(94)85040-2
BindingDB Entry DOI: 10.7270/Q2NG4QK5
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM50290008
PNG
((S)-3-{2-[6-Methyl-2-oxo-3-(3-phenyl-propionylamin...)
Show SMILES Cc1ccc(NC(=O)CCc2ccccc2)c(=O)n1CC(=O)N[C@@H](CC(O)=O)C=O
Show InChI InChI=1S/C21H23N3O6/c1-14-7-9-17(23-18(26)10-8-15-5-3-2-4-6-15)21(30)24(14)12-19(27)22-16(13-25)11-20(28)29/h2-7,9,13,16H,8,10-12H2,1H3,(H,22,27)(H,23,26)(H,28,29)/t16-/m0/s1
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3.50E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of IL-1 beta converting enzyme


Bioorg Med Chem Lett 7: 2181-2186 (1997)


Article DOI: 10.1016/S0960-894X(97)00394-6
BindingDB Entry DOI: 10.7270/Q2VH5NT2
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM50290010
PNG
((S)-4-Oxo-3-{2-[2-oxo-3-(3-phenyl-propionylamino)-...)
Show SMILES OC(=O)C[C@H](NC(=O)Cn1cccc(NC(=O)CCc2ccccc2)c1=O)C=O
Show InChI InChI=1S/C20H21N3O6/c24-13-15(11-19(27)28)21-18(26)12-23-10-4-7-16(20(23)29)22-17(25)9-8-14-5-2-1-3-6-14/h1-7,10,13,15H,8-9,11-12H2,(H,21,26)(H,22,25)(H,27,28)/t15-/m0/s1
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4.80E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of IL-1 beta converting enzyme


Bioorg Med Chem Lett 7: 2181-2186 (1997)


Article DOI: 10.1016/S0960-894X(97)00394-6
BindingDB Entry DOI: 10.7270/Q2VH5NT2
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM50283340
PNG
((S)-3-[((S)-2-{(S)-2-[(S)-2-Acetylamino-3-(4-hydro...)
Show SMILES CC(C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O)C(=O)N[C@@H](C)C(=O)N(C)[C@@H](CC(O)=O)C=O
Show InChI InChI=1S/C24H34N4O8/c1-13(2)21(23(35)25-14(3)24(36)28(5)17(12-29)11-20(32)33)27-22(34)19(26-15(4)30)10-16-6-8-18(31)9-7-16/h6-9,12-14,17,19,21,31H,10-11H2,1-5H3,(H,25,35)(H,26,30)(H,27,34)(H,32,33)/t14-,17-,19-,21-/m0/s1
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>2.00E+4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity towards IL-1 beta converting enzyme (ICE)


Bioorg Med Chem Lett 4: 2359-2364 (1994)


Article DOI: 10.1016/0960-894X(94)85040-2
BindingDB Entry DOI: 10.7270/Q2NG4QK5
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM50283344
PNG
((S)-2-[(S)-2-Acetylamino-3-(4-hydroxy-phenyl)-prop...)
Show SMILES CC(C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@@H]1COC(=O)C1
Show InChI InChI=1S/C23H32N4O7/c1-12(2)20(23(33)24-13(3)21(31)26-16-10-19(30)34-11-16)27-22(32)18(25-14(4)28)9-15-5-7-17(29)8-6-15/h5-8,12-13,16,18,20,29H,9-11H2,1-4H3,(H,24,33)(H,25,28)(H,26,31)(H,27,32)/t13-,16-,18-,20-/m0/s1
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>2.00E+4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity towards IL-1 beta converting enzyme (ICE)


Bioorg Med Chem Lett 4: 2359-2364 (1994)


Article DOI: 10.1016/0960-894X(94)85040-2
BindingDB Entry DOI: 10.7270/Q2NG4QK5
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM50283339
PNG
((S)-2-[(S)-2-Acetylamino-3-(4-hydroxy-phenyl)-prop...)
Show SMILES CC(C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@@H]1CNC(=O)C1
Show InChI InChI=1S/C23H33N5O6/c1-12(2)20(23(34)25-13(3)21(32)27-16-10-19(31)24-11-16)28-22(33)18(26-14(4)29)9-15-5-7-17(30)8-6-15/h5-8,12-13,16,18,20,30H,9-11H2,1-4H3,(H,24,31)(H,25,34)(H,26,29)(H,27,32)(H,28,33)/t13-,16-,18-,20-/m0/s1
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>2.00E+4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity towards IL-1 beta converting enzyme (ICE)


Bioorg Med Chem Lett 4: 2359-2364 (1994)


Article DOI: 10.1016/0960-894X(94)85040-2
BindingDB Entry DOI: 10.7270/Q2NG4QK5
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM50091562
PNG
(3-((S)-2-{(S)-2-[(S)-2-Acetylamino-3-(4-hydroxy-ph...)
Show SMILES CC(C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O)C(=O)N[C@@H](C)C(=O)NCCC(O)=O
Show InChI InChI=1S/C22H32N4O7/c1-12(2)19(22(33)24-13(3)20(31)23-10-9-18(29)30)26-21(32)17(25-14(4)27)11-15-5-7-16(28)8-6-15/h5-8,12-13,17,19,28H,9-11H2,1-4H3,(H,23,31)(H,24,33)(H,25,27)(H,26,32)(H,29,30)/t13-,17-,19-/m0/s1
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>2.00E+4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity towards IL-1 beta converting enzyme (ICE)


Bioorg Med Chem Lett 4: 2359-2364 (1994)


Article DOI: 10.1016/0960-894X(94)85040-2
BindingDB Entry DOI: 10.7270/Q2NG4QK5
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM50283352
PNG
((S)-3-[(S)-2-Acetylamino-3-(4-hydroxy-phenyl)-prop...)
Show SMILES CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(O)=O)C=O
Show InChI InChI=1S/C15H18N2O6/c1-9(19)16-13(6-10-2-4-12(20)5-3-10)15(23)17-11(8-18)7-14(21)22/h2-5,8,11,13,20H,6-7H2,1H3,(H,16,19)(H,17,23)(H,21,22)/t11-,13-/m0/s1
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>2.00E+4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity towards IL-1 beta converting enzyme (ICE)


Bioorg Med Chem Lett 4: 2359-2364 (1994)


Article DOI: 10.1016/0960-894X(94)85040-2
BindingDB Entry DOI: 10.7270/Q2NG4QK5
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM50283347
PNG
((S)-3-((S)-2-Acetylamino-propionylamino)-4-oxo-but...)
Show SMILES C[C@H](NC(C)=O)C(=O)N[C@@H](CC(O)=O)C=O
Show InChI InChI=1S/C9H14N2O5/c1-5(10-6(2)13)9(16)11-7(4-12)3-8(14)15/h4-5,7H,3H2,1-2H3,(H,10,13)(H,11,16)(H,14,15)/t5-,7-/m0/s1
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>2.00E+4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity towards IL-1 beta converting enzyme (ICE)


Bioorg Med Chem Lett 4: 2359-2364 (1994)


Article DOI: 10.1016/0960-894X(94)85040-2
BindingDB Entry DOI: 10.7270/Q2NG4QK5
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM50283351
PNG
((S)-3-[(S)-2-((S)-2-{[(S)-2-Acetylamino-3-(4-hydro...)
Show SMILES CC(C)[C@H](N(C)C(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(O)=O)C=O
Show InChI InChI=1S/C24H34N4O8/c1-13(2)21(23(35)25-14(3)22(34)27-17(12-29)11-20(32)33)28(5)24(36)19(26-15(4)30)10-16-6-8-18(31)9-7-16/h6-9,12-14,17,19,21,31H,10-11H2,1-5H3,(H,25,35)(H,26,30)(H,27,34)(H,32,33)/t14-,17-,19-,21-/m0/s1
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5.00E+4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity towards IL-1 beta converting enzyme (ICE)


Bioorg Med Chem Lett 4: 2359-2364 (1994)


Article DOI: 10.1016/0960-894X(94)85040-2
BindingDB Entry DOI: 10.7270/Q2NG4QK5
More data for this
Ligand-Target Pair
Voltage-gated sodium channel subunit alpha Nav1.8


(Rattus norvegicus (Rat))
BDBM161329
PNG
(US10087143, Compound 114 | US9051270, 114 | US9163...)
Show SMILES COc1cc(F)ccc1Oc1cc(Cl)c(Cl)cc1C(=O)Nc1cc[nH]c(=O)c1
Show InChI InChI=1S/C19H13Cl2FN2O4/c1-27-17-6-10(22)2-3-15(17)28-16-9-14(21)13(20)8-12(16)19(26)24-11-4-5-23-18(25)7-11/h2-9H,1H3,(H2,23,24,25,26)
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n/an/a 1n/an/an/an/an/an/a



VERTEX PHARMACEUTICALS INCORPORATED

US Patent


Assay Description
Patch clamp electrophysiology was used to assess the efficacy and selectivity of sodium channel blockers in dorsal root ganglion neurons. Rat neurons...


US Patent US9163042 (2015)


BindingDB Entry DOI: 10.7270/Q21Z4361
More data for this
Ligand-Target Pair
Voltage-gated sodium channel subunit alpha Nav1.8


(Rattus norvegicus (Rat))
BDBM161326
PNG
(US10087143, Compound 111 | US9051270, 111 | US9163...)
Show SMILES COc1cc(F)ccc1Oc1cc(ccc1C(=O)Nc1cc[nH]c(=O)c1)C(F)(F)C(F)(F)F
Show InChI InChI=1S/C21H14F6N2O4/c1-32-17-9-12(22)3-5-15(17)33-16-8-11(20(23,24)21(25,26)27)2-4-14(16)19(31)29-13-6-7-28-18(30)10-13/h2-10H,1H3,(H2,28,29,30,31)
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n/an/a 3n/an/an/an/an/an/a



VERTEX PHARMACEUTICALS INCORPORATED

US Patent


Assay Description
Patch clamp electrophysiology was used to assess the efficacy and selectivity of sodium channel blockers in dorsal root ganglion neurons. Rat neurons...


US Patent US9163042 (2015)


BindingDB Entry DOI: 10.7270/Q21Z4361
More data for this
Ligand-Target Pair
Voltage-gated sodium channel subunit alpha Nav1.8


(Rattus norvegicus (Rat))
BDBM186571
PNG
(US9163042, 1)
Show SMILES COc1cc(F)ccc1Oc1cc(Cl)c(Cl)cc1C(=O)Nc1ccn(COP(O)(O)=O)c(=O)c1
Show InChI InChI=1S/C20H16Cl2FN2O8P/c1-31-18-6-11(23)2-3-16(18)33-17-9-15(22)14(21)8-13(17)20(27)24-12-4-5-25(19(26)7-12)10-32-34(28,29)30/h2-9H,10H2,1H3,(H,24,27)(H2,28,29,30)
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n/an/a 4n/an/an/an/an/an/a



VERTEX PHARMACEUTICALS INCORPORATED

US Patent


Assay Description
Patch clamp electrophysiology was used to assess the efficacy and selectivity of sodium channel blockers in dorsal root ganglion neurons. Rat neurons...


US Patent US9163042 (2015)


BindingDB Entry DOI: 10.7270/Q21Z4361
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase ATR


(Homo sapiens (Human))
BDBM50341750
PNG
(3-amino-6-(4-(tert-butylsulfonyl)phenyl)-N-phenylp...)
Show SMILES CC(C)(C)S(=O)(=O)c1ccc(cc1)-c1cnc(N)c(n1)C(=O)Nc1ccccc1
Show InChI InChI=1S/C21H22N4O3S/c1-21(2,3)29(27,28)16-11-9-14(10-12-16)17-13-23-19(22)18(25-17)20(26)24-15-7-5-4-6-8-15/h4-13H,1-3H3,(H2,22,23)(H,24,26)
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n/an/a 6n/an/an/an/an/an/a



Vertex Pharmaceuticals (Europe) Ltd.

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant ATR after 24 hrs by radiometric phosphate incorporation assay


J Med Chem 54: 2320-30 (2011)


Article DOI: 10.1021/jm101488z
BindingDB Entry DOI: 10.7270/Q2WS8TK6
More data for this
Ligand-Target Pair
Voltage-gated sodium channel subunit alpha Nav1.8


(Rattus norvegicus (Rat))
BDBM161328
PNG
(US10087143, Compound 113 | US9051270, 113 | US9163...)
Show SMILES Fc1ccc(Oc2cc(Cl)c(Cl)cc2C(=O)Nc2cc[nH]c(=O)c2)cc1
Show InChI InChI=1S/C18H11Cl2FN2O3/c19-14-8-13(18(25)23-11-5-6-22-17(24)7-11)16(9-15(14)20)26-12-3-1-10(21)2-4-12/h1-9H,(H2,22,23,24,25)
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n/an/a 6n/an/an/an/an/an/a



VERTEX PHARMACEUTICALS INCORPORATED

US Patent


Assay Description
Patch clamp electrophysiology was used to assess the efficacy and selectivity of sodium channel blockers in dorsal root ganglion neurons. Rat neurons...


US Patent US9163042 (2015)


BindingDB Entry DOI: 10.7270/Q21Z4361
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase ATR


(Homo sapiens (Human))
BDBM50341752
PNG
(3-amino-6-(4-((4-hydroxybutan-2-yl)sulfonyl)phenyl...)
Show SMILES CC(CCO)S(=O)(=O)c1ccc(cc1)-c1cnc(N)c(n1)C(=O)Nc1ccccc1
Show InChI InChI=1S/C21H22N4O4S/c1-14(11-12-26)30(28,29)17-9-7-15(8-10-17)18-13-23-20(22)19(25-18)21(27)24-16-5-3-2-4-6-16/h2-10,13-14,26H,11-12H2,1H3,(H2,22,23)(H,24,27)
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n/an/a 8n/an/an/an/an/an/a



Vertex Pharmaceuticals (Europe) Ltd.

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant ATR after 24 hrs by radiometric phosphate incorporation assay


J Med Chem 54: 2320-30 (2011)


Article DOI: 10.1021/jm101488z
BindingDB Entry DOI: 10.7270/Q2WS8TK6
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase ATR


(Homo sapiens (Human))
BDBM50341747
PNG
(3-amino-6-(4-(isopropylsulfonyl)phenyl)-N-phenylpy...)
Show SMILES CC(C)S(=O)(=O)c1ccc(cc1)-c1cnc(N)c(n1)C(=O)Nc1ccccc1
Show InChI InChI=1S/C20H20N4O3S/c1-13(2)28(26,27)16-10-8-14(9-11-16)17-12-22-19(21)18(24-17)20(25)23-15-6-4-3-5-7-15/h3-13H,1-2H3,(H2,21,22)(H,23,25)
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n/an/a 8n/an/an/an/an/an/a



Vertex Pharmaceuticals (Europe) Ltd.

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant ATR after 24 hrs by radiometric phosphate incorporation assay


J Med Chem 54: 2320-30 (2011)


Article DOI: 10.1021/jm101488z
BindingDB Entry DOI: 10.7270/Q2WS8TK6
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase ATR


(Homo sapiens (Human))
BDBM50341749
PNG
(3-amino-6-(4-(sec-butylsulfonyl)phenyl)-N-phenylpy...)
Show SMILES CCC(C)S(=O)(=O)c1ccc(cc1)-c1cnc(N)c(n1)C(=O)Nc1ccccc1
Show InChI InChI=1S/C21H22N4O3S/c1-3-14(2)29(27,28)17-11-9-15(10-12-17)18-13-23-20(22)19(25-18)21(26)24-16-7-5-4-6-8-16/h4-14H,3H2,1-2H3,(H2,22,23)(H,24,26)
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n/an/a 10n/an/an/an/an/an/a



Vertex Pharmaceuticals (Europe) Ltd.

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant ATR after 24 hrs by radiometric phosphate incorporation assay


J Med Chem 54: 2320-30 (2011)


Article DOI: 10.1021/jm101488z
BindingDB Entry DOI: 10.7270/Q2WS8TK6
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase ATR


(Homo sapiens (Human))
BDBM50341753
PNG
((R)-3-amino-N-phenyl-6-(4-((tetrahydrofuran-3-yl)s...)
Show SMILES Nc1ncc(nc1C(=O)Nc1ccccc1)-c1ccc(cc1)S(=O)(=O)[C@@H]1CCOC1 |r|
Show InChI InChI=1S/C21H20N4O4S/c22-20-19(21(26)24-15-4-2-1-3-5-15)25-18(12-23-20)14-6-8-16(9-7-14)30(27,28)17-10-11-29-13-17/h1-9,12,17H,10-11,13H2,(H2,22,23)(H,24,26)/t17-/m1/s1
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Vertex Pharmaceuticals (Europe) Ltd.

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant ATR after 24 hrs by radiometric phosphate incorporation assay


J Med Chem 54: 2320-30 (2011)


Article DOI: 10.1021/jm101488z
BindingDB Entry DOI: 10.7270/Q2WS8TK6
More data for this
Ligand-Target Pair
Voltage-gated sodium channel subunit alpha Nav1.8


(Rattus norvegicus (Rat))
BDBM161245
PNG
(US10087143, Compound 30 | US9051270, 30 | US916304...)
Show SMILES COc1cc(F)ccc1Oc1ccc(cc1C(=O)Nc1cc[nH]c(=O)c1)C(F)(F)F
Show InChI InChI=1S/C20H14F4N2O4/c1-29-17-9-12(21)3-5-16(17)30-15-4-2-11(20(22,23)24)8-14(15)19(28)26-13-6-7-25-18(27)10-13/h2-10H,1H3,(H2,25,26,27,28)
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n/an/a 11n/an/an/an/an/an/a



VERTEX PHARMACEUTICALS INCORPORATED

US Patent


Assay Description
Patch clamp electrophysiology was used to assess the efficacy and selectivity of sodium channel blockers in dorsal root ganglion neurons. Rat neurons...


US Patent US9163042 (2015)


BindingDB Entry DOI: 10.7270/Q21Z4361
More data for this
Ligand-Target Pair
Voltage-gated sodium channel subunit alpha Nav1.8


(Rattus norvegicus (Rat))
BDBM161294
PNG
(US9051270, 79 | US9051270, 82 | US9163042, 5a | US...)
Show SMILES FC(F)(F)Oc1ccc(Oc2cc(ccc2C(=O)Nc2cc[nH]c(=O)c2)C(F)(F)F)cc1
Show InChI InChI=1S/C20H12F6N2O4/c21-19(22,23)11-1-6-15(18(30)28-12-7-8-27-17(29)10-12)16(9-11)31-13-2-4-14(5-3-13)32-20(24,25)26/h1-10H,(H2,27,28,29,30)
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n/an/a 11n/an/an/an/an/an/a



VERTEX PHARMACEUTICALS INCORPORATED

US Patent


Assay Description
Patch clamp electrophysiology was used to assess the efficacy and selectivity of sodium channel blockers in dorsal root ganglion neurons. Rat neurons...


US Patent US9163042 (2015)


BindingDB Entry DOI: 10.7270/Q21Z4361
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase ATR


(Homo sapiens (Human))
BDBM50341746
PNG
(3-amino-6-(4-(ethylsulfonyl)phenyl)-N-phenylpyrazi...)
Show SMILES CCS(=O)(=O)c1ccc(cc1)-c1cnc(N)c(n1)C(=O)Nc1ccccc1
Show InChI InChI=1S/C19H18N4O3S/c1-2-27(25,26)15-10-8-13(9-11-15)16-12-21-18(20)17(23-16)19(24)22-14-6-4-3-5-7-14/h3-12H,2H2,1H3,(H2,20,21)(H,22,24)
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Vertex Pharmaceuticals (Europe) Ltd.

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant ATR after 24 hrs by radiometric phosphate incorporation assay


J Med Chem 54: 2320-30 (2011)


Article DOI: 10.1021/jm101488z
BindingDB Entry DOI: 10.7270/Q2WS8TK6
More data for this
Ligand-Target Pair
Voltage-gated sodium channel subunit alpha Nav1.8


(Rattus norvegicus (Rat))
BDBM161303
PNG
(US10087143, Compound 88 | US9051270, 88 | US916304...)
Show SMILES Fc1ccc(Oc2cc(ccc2C(=O)Nc2cc[nH]c(=O)c2)C(F)(F)C(F)(F)F)cc1
Show InChI InChI=1S/C20H12F6N2O3/c21-12-2-4-14(5-3-12)31-16-9-11(19(22,23)20(24,25)26)1-6-15(16)18(30)28-13-7-8-27-17(29)10-13/h1-10H,(H2,27,28,29,30)
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VERTEX PHARMACEUTICALS INCORPORATED

US Patent


Assay Description
Patch clamp electrophysiology was used to assess the efficacy and selectivity of sodium channel blockers in dorsal root ganglion neurons. Rat neurons...


US Patent US9163042 (2015)


BindingDB Entry DOI: 10.7270/Q21Z4361
More data for this
Ligand-Target Pair
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