Found 257 hits with Last Name = 'golec' and Initial = 'jm' Target/Host
(Institution) | Ligand | Target/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 | pH | Temp
°C |
|---|
Aurora kinase A
(Homo sapiens (Human)) | BDBM13534
(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) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
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| Purchase
CHEMBL
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| PDB
Article
PubMed
| 0.600 | -52.1 | n/a | n/a | n/a | n/a | n/a | 7.5 | 22 |
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 Structure (crystal) |
Aurora kinase C
(Homo sapiens (Human)) | BDBM13534
(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) | PDB
NCI pathway
KEGG
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| PDB
Article
PubMed
| 4.60 | -47.1 | n/a | n/a | n/a | n/a | n/a | 7.5 | 22 |
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 Structure (crystal) |
Caspase-1
(Homo sapiens (Human)) | BDBM10355
((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 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
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CHEMBL
MCE
PC cid
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| Article
| 6 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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
(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) | PDB
Reactome pathway
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PC sid
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| Article
PubMed
| 6 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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
((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 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
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DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
KEGG
PC cid
PC sid
UniChem
Similars
| Article
| 7.5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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
((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 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
KEGG
PC cid
PC sid
UniChem
Patents
Similars
| Article
| 9 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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
(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) | PDB
Reactome pathway
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| PDB
Article
PubMed
| 18 | -43.8 | n/a | n/a | n/a | n/a | n/a | 7.5 | 22 |
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 Structure (crystal) |
Caspase-1
(Homo sapiens (Human)) | BDBM50283348
((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 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
| 28 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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 | |
Aromatase
(Homo sapiens (Human)) | BDBM13534
(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) | PDB
MMDB
Reactome pathway
KEGG
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CHEMBL
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| Article
PubMed
| 30 | -42.5 | n/a | n/a | n/a | n/a | n/a | 7.5 | 22 |
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
((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 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
| 42 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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)) | BDBM50290009
((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 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
| 54 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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)) | BDBM50290012
((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 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
KEGG
PC cid
PC sid
UniChem
Similars
| Article
| 54 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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
((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 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
KEGG
PC cid
PC sid
UniChem
Patents
Similars
| Article
| 55 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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
((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 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
| 59 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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
(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) | PDB
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| Article
PubMed
| 80 | -40.1 | n/a | n/a | n/a | n/a | n/a | 7.5 | 22 |
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
((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 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
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| Purchase
CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
| 120 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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
((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 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
| 150 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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
((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 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
| 150 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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
(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) | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem
Patents
Similars
| Article
PubMed
| 350 | -36.5 | n/a | n/a | n/a | n/a | n/a | 7.5 | 22 |
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
(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 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| Article
| 500 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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
((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 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
| 900 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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
((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 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
| 970 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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
((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 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
| 1.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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
((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 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
| 1.20E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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
((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 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
KEGG
PC cid
PC sid
UniChem
Similars
| Article
| 1.30E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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
((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 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
CHEMBL
MCE
PC cid
PC sid
UniChem
Similars
| Article
| 1.70E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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
((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 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
| 2.10E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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
((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 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
| 2.40E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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
((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 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
| 3.50E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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
((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 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
| 4.80E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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)) | BDBM50283347
((S)-3-((S)-2-Acetylamino-propionylamino)-4-oxo-but...)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 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
KEGG
PC cid
PC sid
UniChem
Similars
| Article
| >2.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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
(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 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
| >2.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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
((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 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
| >2.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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)) | BDBM50283340
((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 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
| >2.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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
((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 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
| >2.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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
((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 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
| >2.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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
((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 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
| 5.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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 | |
Sodium channel protein type 10 subunit alpha
(Rattus norvegicus (Rat)) | BDBM161329
(US10087143, Compound 114 | US10738009, Compound 11...)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) | PDB
KEGG
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| US Patent
| n/a | n/a | 1 | n/a | n/a | n/a | n/a | n/a | n/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 | |
Sodium channel protein type 10 subunit alpha
(Homo sapiens (Human)) | BDBM161329
(US10087143, Compound 114 | US10738009, Compound 11...)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) | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| US Patent
| n/a | n/a | 1 | n/a | n/a | n/a | n/a | n/a | n/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 US10787472 (2020)
BindingDB Entry DOI: 10.7270/Q2377CSG |
More data for this
Ligand-Target Pair | |
Sodium channel protein type 10 subunit alpha
(Rattus norvegicus (Rat)) | BDBM161326
(US10087143, Compound 111 | US10738009, Compound 11...)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) | PDB
KEGG
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| US Patent
| n/a | n/a | 3 | n/a | n/a | n/a | n/a | n/a | n/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 | |
Sodium channel protein type 10 subunit alpha
(Homo sapiens (Human)) | BDBM161326
(US10087143, Compound 111 | US10738009, Compound 11...)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) | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| US Patent
| n/a | n/a | 3 | n/a | n/a | n/a | n/a | n/a | n/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 US10787472 (2020)
BindingDB Entry DOI: 10.7270/Q2377CSG |
More data for this
Ligand-Target Pair | |
Sodium channel protein type 10 subunit alpha
(Rattus norvegicus (Rat)) | BDBM186571
(US10787472, Compound 1 | 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) | PDB
KEGG
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| US Patent
| n/a | n/a | 4 | n/a | n/a | n/a | n/a | n/a | n/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 | |
Sodium channel protein type 10 subunit alpha
(Homo sapiens (Human)) | BDBM186571
(US10787472, Compound 1 | 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) | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| US Patent
| n/a | n/a | 4 | n/a | n/a | n/a | n/a | n/a | n/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 US10787472 (2020)
BindingDB Entry DOI: 10.7270/Q2377CSG |
More data for this
Ligand-Target Pair | |
Sodium channel protein type 10 subunit alpha
(Rattus norvegicus (Rat)) | BDBM161328
(US10087143, Compound 113 | US10738009, Compound 11...)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) | PDB
KEGG
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| US Patent
| n/a | n/a | 6 | n/a | n/a | n/a | n/a | n/a | n/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
(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) | PDB
Reactome pathway
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 6 | n/a | n/a | n/a | n/a | n/a | n/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 | |
Sodium channel protein type 10 subunit alpha
(Homo sapiens (Human)) | BDBM161328
(US10087143, Compound 113 | US10738009, Compound 11...)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) | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| US Patent
| n/a | n/a | 6 | n/a | n/a | n/a | n/a | n/a | n/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 US10787472 (2020)
BindingDB Entry DOI: 10.7270/Q2377CSG |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase ATR
(Homo sapiens (Human)) | BDBM50341747
(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) | PDB
Reactome pathway
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 8 | n/a | n/a | n/a | n/a | n/a | n/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)) | BDBM50341752
(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) | PDB
Reactome pathway
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 8 | n/a | n/a | n/a | n/a | n/a | n/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
(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) | PDB
Reactome pathway
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 10 | n/a | n/a | n/a | n/a | n/a | n/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
((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 | PDB
Reactome pathway
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 10 | n/a | n/a | n/a | n/a | n/a | n/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 | |
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