Found 8 hits Enz. Inhib. hit(s) with all data for entry = 50029283 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 |
|---|
Caspase-1
(Homo sapiens (Human)) | BDBM50282978
(3-{(S)-2-[(S)-3-Methyl-2-(3-phenyl-propionylamino)...)Show SMILES CC(C)[C@H](NC(=O)CCc1ccccc1)C(=O)N[C@@H](C)C(=O)NC(CC(O)=O)C(=O)COC(=O)CCc1ccccc1 Show InChI InChI=1S/C31H39N3O8/c1-20(2)29(34-26(36)16-14-22-10-6-4-7-11-22)31(41)32-21(3)30(40)33-24(18-27(37)38)25(35)19-42-28(39)17-15-23-12-8-5-9-13-23/h4-13,20-21,24,29H,14-19H2,1-3H3,(H,32,41)(H,33,40)(H,34,36)(H,37,38)/t21-,24?,29-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
| CHEMBL
PC cid
PC sid
UniChem
| Article
| 2.70 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Tested for inhibition of cysteine proteinase IL-1 beta converting enzyme (ICE) |
Bioorg Med Chem Lett 4: 1965-1968 (1994)
Article DOI: 10.1016/S0960-894X(01)80544-8
BindingDB Entry DOI: 10.7270/Q24M94GD |
More data for this
Ligand-Target Pair | |
Caspase-1
(Homo sapiens (Human)) | BDBM50282981
(3-{(S)-2-[(S)-3-Methyl-2-(3-phenyl-propionylamino)...)Show SMILES CC(C)[C@H](NC(=O)CCc1ccccc1)C(=O)N[C@@H](C)C(=O)NC(CC(O)=O)C(=O)CNCCc1ccccc1 Show InChI InChI=1S/C30H40N4O6/c1-20(2)28(34-26(36)15-14-22-10-6-4-7-11-22)30(40)32-21(3)29(39)33-24(18-27(37)38)25(35)19-31-17-16-23-12-8-5-9-13-23/h4-13,20-21,24,28,31H,14-19H2,1-3H3,(H,32,40)(H,33,39)(H,34,36)(H,37,38)/t21-,24?,28-/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
| 4.70 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Tested for inhibition of cysteine proteinase IL-1 beta converting enzyme (ICE) |
Bioorg Med Chem Lett 4: 1965-1968 (1994)
Article DOI: 10.1016/S0960-894X(01)80544-8
BindingDB Entry DOI: 10.7270/Q24M94GD |
More data for this
Ligand-Target Pair | |
Caspase-1
(Homo sapiens (Human)) | BDBM50282984
(3-{(S)-2-[(S)-3-Methyl-2-(3-phenyl-propionylamino)...)Show SMILES CC(C)[C@H](NC(=O)CCc1ccccc1)C(=O)N[C@@H](C)C(=O)NC(CC(O)=O)C(=O)CSCCCc1ccccc1 Show InChI InChI=1S/C31H41N3O6S/c1-21(2)29(34-27(36)17-16-24-13-8-5-9-14-24)31(40)32-22(3)30(39)33-25(19-28(37)38)26(35)20-41-18-10-15-23-11-6-4-7-12-23/h4-9,11-14,21-22,25,29H,10,15-20H2,1-3H3,(H,32,40)(H,33,39)(H,34,36)(H,37,38)/t22-,25?,29-/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
| 11 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Tested for inhibition of cysteine proteinase IL-1 beta converting enzyme (ICE) |
Bioorg Med Chem Lett 4: 1965-1968 (1994)
Article DOI: 10.1016/S0960-894X(01)80544-8
BindingDB Entry DOI: 10.7270/Q24M94GD |
More data for this
Ligand-Target Pair | |
Caspase-1
(Homo sapiens (Human)) | BDBM50282979
(3-{(S)-2-[(S)-3-Methyl-2-(3-phenyl-propionylamino)...)Show SMILES CC(C)[C@H](NC(=O)CCc1ccccc1)C(=O)N[C@@H](C)C(=O)NC(CC(O)=O)C(=O)CS(=O)CCCc1ccccc1 Show InChI InChI=1S/C31H41N3O7S/c1-21(2)29(34-27(36)17-16-24-13-8-5-9-14-24)31(40)32-22(3)30(39)33-25(19-28(37)38)26(35)20-42(41)18-10-15-23-11-6-4-7-12-23/h4-9,11-14,21-22,25,29H,10,15-20H2,1-3H3,(H,32,40)(H,33,39)(H,34,36)(H,37,38)/t22-,25?,29-,42?/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
| 27 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Tested for inhibition of cysteine proteinase IL-1 beta converting enzyme (ICE) |
Bioorg Med Chem Lett 4: 1965-1968 (1994)
Article DOI: 10.1016/S0960-894X(01)80544-8
BindingDB Entry DOI: 10.7270/Q24M94GD |
More data for this
Ligand-Target Pair | |
Caspase-1
(Homo sapiens (Human)) | BDBM50282980
(5-(Benzyl-phenethyl-amino)-3-{(S)-2-[(S)-3-methyl-...)Show SMILES CC(C)[C@H](NC(=O)CCc1ccccc1)C(=O)N[C@@H](C)C(=O)NC(CC(O)=O)C(=O)CN(CCc1ccccc1)Cc1ccccc1 Show InChI InChI=1S/C37H46N4O6/c1-26(2)35(40-33(43)20-19-28-13-7-4-8-14-28)37(47)38-27(3)36(46)39-31(23-34(44)45)32(42)25-41(24-30-17-11-6-12-18-30)22-21-29-15-9-5-10-16-29/h4-18,26-27,31,35H,19-25H2,1-3H3,(H,38,47)(H,39,46)(H,40,43)(H,44,45)/t27-,31?,35-/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
| 60 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Tested for inhibition of cysteine proteinase IL-1 beta converting enzyme (ICE) |
Bioorg Med Chem Lett 4: 1965-1968 (1994)
Article DOI: 10.1016/S0960-894X(01)80544-8
BindingDB Entry DOI: 10.7270/Q24M94GD |
More data for this
Ligand-Target Pair | |
Caspase-1
(Homo sapiens (Human)) | BDBM50282983
(3-{(S)-2-[(S)-3-Methyl-2-(3-phenyl-propionylamino)...)Show SMILES CC(C)[C@H](NC(=O)CCc1ccccc1)C(=O)N[C@@H](C)C(=O)NC(CC(O)=O)C(=O)CCCCc1ccccc1 Show InChI InChI=1S/C31H41N3O6/c1-21(2)29(34-27(36)19-18-24-14-8-5-9-15-24)31(40)32-22(3)30(39)33-25(20-28(37)38)26(35)17-11-10-16-23-12-6-4-7-13-23/h4-9,12-15,21-22,25,29H,10-11,16-20H2,1-3H3,(H,32,40)(H,33,39)(H,34,36)(H,37,38)/t22-,25?,29-/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
| 100 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Tested for inhibition of cysteine proteinase IL-1 beta converting enzyme (ICE) |
Bioorg Med Chem Lett 4: 1965-1968 (1994)
Article DOI: 10.1016/S0960-894X(01)80544-8
BindingDB Entry DOI: 10.7270/Q24M94GD |
More data for this
Ligand-Target Pair | |
Caspase-1
(Homo sapiens (Human)) | BDBM50282977
(3-{(S)-2-[(S)-3-Methyl-2-(3-phenyl-propionylamino)...)Show SMILES CC(C)[C@H](NC(=O)CCc1ccccc1)C(=O)N[C@@H](C)C(=O)NC(CC(O)=O)C(=O)CS(=O)(=O)CCCc1ccccc1 Show InChI InChI=1S/C31H41N3O8S/c1-21(2)29(34-27(36)17-16-24-13-8-5-9-14-24)31(40)32-22(3)30(39)33-25(19-28(37)38)26(35)20-43(41,42)18-10-15-23-11-6-4-7-12-23/h4-9,11-14,21-22,25,29H,10,15-20H2,1-3H3,(H,32,40)(H,33,39)(H,34,36)(H,37,38)/t22-,25?,29-/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
| 113 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Tested for inhibition of cysteine proteinase IL-1 beta converting enzyme (ICE) |
Bioorg Med Chem Lett 4: 1965-1968 (1994)
Article DOI: 10.1016/S0960-894X(01)80544-8
BindingDB Entry DOI: 10.7270/Q24M94GD |
More data for this
Ligand-Target Pair | |
Caspase-1
(Homo sapiens (Human)) | BDBM50282982
(5-Benzylcarbamoyloxy-3-{(S)-2-[(S)-3-methyl-2-(3-p...)Show SMILES CC(C)[C@H](NC(=O)CCc1ccccc1)C(=O)N[C@@H](C)C(=O)NC(CC(O)=O)C(=O)COC(=O)NCc1ccccc1 Show InChI InChI=1S/C30H38N4O8/c1-19(2)27(34-25(36)15-14-21-10-6-4-7-11-21)29(40)32-20(3)28(39)33-23(16-26(37)38)24(35)18-42-30(41)31-17-22-12-8-5-9-13-22/h4-13,19-20,23,27H,14-18H2,1-3H3,(H,31,41)(H,32,40)(H,33,39)(H,34,36)(H,37,38)/t20-,23?,27-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| Article
| 120 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Tested for inhibition of cysteine proteinase IL-1 beta converting enzyme (ICE) |
Bioorg Med Chem Lett 4: 1965-1968 (1994)
Article DOI: 10.1016/S0960-894X(01)80544-8
BindingDB Entry DOI: 10.7270/Q24M94GD |
More data for this
Ligand-Target Pair | |
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