Found 30 hits of Enzyme Inhibition Constant Data 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)) | BDBM50203364
(CHEMBL248310 | N-((S)-3-(2-(3-(1H-tetrazol-5-ylami...)Show SMILES CCCCCC[NH+](C)CC(=O)[C@H](CC(O)=O)NC(=O)C(CC)n1cc(nc(Nc2nnn[nH]2)c1=O)C(C)(C)C |w:19.19,6.6| Show InChI InChI=1S/C25H41N9O5/c1-7-9-10-11-12-33(6)14-18(35)16(13-20(36)37)26-22(38)17(8-2)34-15-19(25(3,4)5)27-21(23(34)39)28-24-29-31-32-30-24/h15-17H,7-14H2,1-6H3,(H,26,38)(H,36,37)(H2,27,28,29,30,31,32)/p+1/t16-,17?/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
PubMed
| n/a | n/a | 3.40 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Frosst Centre for Therapeutic Research
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant caspase 1 |
Bioorg Med Chem Lett 17: 1671-4 (2007)
Article DOI: 10.1016/j.bmcl.2006.12.110
BindingDB Entry DOI: 10.7270/Q22R3RBJ |
More data for this
Ligand-Target Pair | |
Caspase-3
(Homo sapiens (Human)) | BDBM50203361
((3S)-3-(2-(3-(1H-tetrazol-5-ylamino)-5-tert-butyl-...)Show SMILES CCC(C(=O)N[C@@H](CC(O)=O)C(=O)CCCc1ccccc1)n1cc(nc(Nc2nnn[nH]2)c1=O)C(C)(C)C |w:2.1| Show InChI InChI=1S/C26H34N8O5/c1-5-18(34-15-20(26(2,3)4)28-22(24(34)39)29-25-30-32-33-31-25)23(38)27-17(14-21(36)37)19(35)13-9-12-16-10-7-6-8-11-16/h6-8,10-11,15,17-18H,5,9,12-14H2,1-4H3,(H,27,38)(H,36,37)(H2,28,29,30,31,32,33)/t17-,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
PubMed
| n/a | n/a | 5 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Frosst Centre for Therapeutic Research
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant caspase 3 |
Bioorg Med Chem Lett 17: 1671-4 (2007)
Article DOI: 10.1016/j.bmcl.2006.12.110
BindingDB Entry DOI: 10.7270/Q22R3RBJ |
More data for this
Ligand-Target Pair | |
Caspase-3
(Homo sapiens (Human)) | BDBM50203364
(CHEMBL248310 | N-((S)-3-(2-(3-(1H-tetrazol-5-ylami...)Show SMILES CCCCCC[NH+](C)CC(=O)[C@H](CC(O)=O)NC(=O)C(CC)n1cc(nc(Nc2nnn[nH]2)c1=O)C(C)(C)C |w:19.19,6.6| Show InChI InChI=1S/C25H41N9O5/c1-7-9-10-11-12-33(6)14-18(35)16(13-20(36)37)26-22(38)17(8-2)34-15-19(25(3,4)5)27-21(23(34)39)28-24-29-31-32-30-24/h15-17H,7-14H2,1-6H3,(H,26,38)(H,36,37)(H2,27,28,29,30,31,32)/p+1/t16-,17?/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
PubMed
| n/a | n/a | 6.60 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Frosst Centre for Therapeutic Research
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant caspase 3 |
Bioorg Med Chem Lett 17: 1671-4 (2007)
Article DOI: 10.1016/j.bmcl.2006.12.110
BindingDB Entry DOI: 10.7270/Q22R3RBJ |
More data for this
Ligand-Target Pair | |
Caspase-7
(Homo sapiens (Human)) | BDBM50203361
((3S)-3-(2-(3-(1H-tetrazol-5-ylamino)-5-tert-butyl-...)Show SMILES CCC(C(=O)N[C@@H](CC(O)=O)C(=O)CCCc1ccccc1)n1cc(nc(Nc2nnn[nH]2)c1=O)C(C)(C)C |w:2.1| Show InChI InChI=1S/C26H34N8O5/c1-5-18(34-15-20(26(2,3)4)28-22(24(34)39)29-25-30-32-33-31-25)23(38)27-17(14-21(36)37)19(35)13-9-12-16-10-7-6-8-11-16/h6-8,10-11,15,17-18H,5,9,12-14H2,1-4H3,(H,27,38)(H,36,37)(H2,28,29,30,31,32,33)/t17-,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
PubMed
| n/a | n/a | 8 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Frosst Centre for Therapeutic Research
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant caspase 7 |
Bioorg Med Chem Lett 17: 1671-4 (2007)
Article DOI: 10.1016/j.bmcl.2006.12.110
BindingDB Entry DOI: 10.7270/Q22R3RBJ |
More data for this
Ligand-Target Pair | |
Caspase-1
(Homo sapiens (Human)) | BDBM50203361
((3S)-3-(2-(3-(1H-tetrazol-5-ylamino)-5-tert-butyl-...)Show SMILES CCC(C(=O)N[C@@H](CC(O)=O)C(=O)CCCc1ccccc1)n1cc(nc(Nc2nnn[nH]2)c1=O)C(C)(C)C |w:2.1| Show InChI InChI=1S/C26H34N8O5/c1-5-18(34-15-20(26(2,3)4)28-22(24(34)39)29-25-30-32-33-31-25)23(38)27-17(14-21(36)37)19(35)13-9-12-16-10-7-6-8-11-16/h6-8,10-11,15,17-18H,5,9,12-14H2,1-4H3,(H,27,38)(H,36,37)(H2,28,29,30,31,32,33)/t17-,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
PubMed
| n/a | n/a | 9 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Frosst Centre for Therapeutic Research
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant caspase 1 |
Bioorg Med Chem Lett 17: 1671-4 (2007)
Article DOI: 10.1016/j.bmcl.2006.12.110
BindingDB Entry DOI: 10.7270/Q22R3RBJ |
More data for this
Ligand-Target Pair | |
Caspase-8
(Homo sapiens (Human)) | BDBM50203361
((3S)-3-(2-(3-(1H-tetrazol-5-ylamino)-5-tert-butyl-...)Show SMILES CCC(C(=O)N[C@@H](CC(O)=O)C(=O)CCCc1ccccc1)n1cc(nc(Nc2nnn[nH]2)c1=O)C(C)(C)C |w:2.1| Show InChI InChI=1S/C26H34N8O5/c1-5-18(34-15-20(26(2,3)4)28-22(24(34)39)29-25-30-32-33-31-25)23(38)27-17(14-21(36)37)19(35)13-9-12-16-10-7-6-8-11-16/h6-8,10-11,15,17-18H,5,9,12-14H2,1-4H3,(H,27,38)(H,36,37)(H2,28,29,30,31,32,33)/t17-,18?/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 14 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Frosst Centre for Therapeutic Research
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant caspase 8 |
Bioorg Med Chem Lett 17: 1671-4 (2007)
Article DOI: 10.1016/j.bmcl.2006.12.110
BindingDB Entry DOI: 10.7270/Q22R3RBJ |
More data for this
Ligand-Target Pair | |
Caspase-3
(Homo sapiens (Human)) | BDBM50160976
((3S)-3-(2-(5-tert-butyl-3-((4-methyl-1,2,5-oxadiaz...)Show SMILES CCC(C(=O)N[C@@H](CC(O)=O)C(=O)CCCc1ccccc1)n1cc(nc(NCc2nonc2C)c1=O)C(C)(C)C Show InChI InChI=1S/C29H38N6O6/c1-6-22(27(39)31-20(15-25(37)38)23(36)14-10-13-19-11-8-7-9-12-19)35-17-24(29(3,4)5)32-26(28(35)40)30-16-21-18(2)33-41-34-21/h7-9,11-12,17,20,22H,6,10,13-16H2,1-5H3,(H,30,32)(H,31,39)(H,37,38)/t20-,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
PubMed
| n/a | n/a | 14 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Frosst Centre for Therapeutic Research
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant caspase 3 |
Bioorg Med Chem Lett 17: 1671-4 (2007)
Article DOI: 10.1016/j.bmcl.2006.12.110
BindingDB Entry DOI: 10.7270/Q22R3RBJ |
More data for this
Ligand-Target Pair | |
Caspase-3
(Homo sapiens (Human)) | BDBM50203365
((3S)-3-(2-(5-tert-butyl-3-(2,3-dihydrobenzo[b][1,4...)Show SMILES CCC(C(=O)N[C@@H](CC(O)=O)C(=O)CCCc1ccccc1)n1cc(nc(Nc2ccc3OCCOc3c2)c1=O)C(C)(C)C |w:2.1| Show InChI InChI=1S/C33H40N4O7/c1-5-24(31(41)35-23(19-29(39)40)25(38)13-9-12-21-10-7-6-8-11-21)37-20-28(33(2,3)4)36-30(32(37)42)34-22-14-15-26-27(18-22)44-17-16-43-26/h6-8,10-11,14-15,18,20,23-24H,5,9,12-13,16-17,19H2,1-4H3,(H,34,36)(H,35,41)(H,39,40)/t23-,24?/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 28 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Frosst Centre for Therapeutic Research
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant caspase 3 |
Bioorg Med Chem Lett 17: 1671-4 (2007)
Article DOI: 10.1016/j.bmcl.2006.12.110
BindingDB Entry DOI: 10.7270/Q22R3RBJ |
More data for this
Ligand-Target Pair | |
Caspase-3
(Homo sapiens (Human)) | BDBM50203366
((3S)-3-(2-(5-tert-butyl-2-oxo-3-(2-(thiophen-2-yl)...)Show SMILES CCC(C(=O)N[C@@H](CC(O)=O)C(=O)CCCc1ccccc1)n1cc(nc(NCCc2cccs2)c1=O)C(C)(C)C |w:2.1| Show InChI InChI=1S/C31H40N4O5S/c1-5-24(29(39)33-23(19-27(37)38)25(36)15-9-13-21-11-7-6-8-12-21)35-20-26(31(2,3)4)34-28(30(35)40)32-17-16-22-14-10-18-41-22/h6-8,10-12,14,18,20,23-24H,5,9,13,15-17,19H2,1-4H3,(H,32,34)(H,33,39)(H,37,38)/t23-,24?/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
PubMed
| n/a | n/a | 50 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Frosst Centre for Therapeutic Research
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant caspase 3 |
Bioorg Med Chem Lett 17: 1671-4 (2007)
Article DOI: 10.1016/j.bmcl.2006.12.110
BindingDB Entry DOI: 10.7270/Q22R3RBJ |
More data for this
Ligand-Target Pair | |
Caspase-7
(Homo sapiens (Human)) | BDBM50203364
(CHEMBL248310 | N-((S)-3-(2-(3-(1H-tetrazol-5-ylami...)Show SMILES CCCCCC[NH+](C)CC(=O)[C@H](CC(O)=O)NC(=O)C(CC)n1cc(nc(Nc2nnn[nH]2)c1=O)C(C)(C)C |w:19.19,6.6| Show InChI InChI=1S/C25H41N9O5/c1-7-9-10-11-12-33(6)14-18(35)16(13-20(36)37)26-22(38)17(8-2)34-15-19(25(3,4)5)27-21(23(34)39)28-24-29-31-32-30-24/h15-17H,7-14H2,1-6H3,(H,26,38)(H,36,37)(H2,27,28,29,30,31,32)/p+1/t16-,17?/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
PubMed
| n/a | n/a | 64.7 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Frosst Centre for Therapeutic Research
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant caspase 7 |
Bioorg Med Chem Lett 17: 1671-4 (2007)
Article DOI: 10.1016/j.bmcl.2006.12.110
BindingDB Entry DOI: 10.7270/Q22R3RBJ |
More data for this
Ligand-Target Pair | |
Caspase-3
(Homo sapiens (Human)) | BDBM50203362
((3S)-3-(2-(5-tert-butyl-3-(1-carboxy-3-methylbutyl...)Show SMILES CCC(C(=O)N[C@@H](CC(O)=O)C(=O)CCCc1ccccc1)n1cc(nc(NC(CC(C)C)C(O)=O)c1=O)C(C)(C)C |w:2.1,28.28| Show InChI InChI=1S/C31H44N4O7/c1-7-23(28(39)33-21(17-26(37)38)24(36)15-11-14-20-12-9-8-10-13-20)35-18-25(31(4,5)6)34-27(29(35)40)32-22(30(41)42)16-19(2)3/h8-10,12-13,18-19,21-23H,7,11,14-17H2,1-6H3,(H,32,34)(H,33,39)(H,37,38)(H,41,42)/t21-,22?,23?/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
PubMed
| n/a | n/a | 100 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Frosst Centre for Therapeutic Research
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant caspase 3 |
Bioorg Med Chem Lett 17: 1671-4 (2007)
Article DOI: 10.1016/j.bmcl.2006.12.110
BindingDB Entry DOI: 10.7270/Q22R3RBJ |
More data for this
Ligand-Target Pair | |
Caspase-7
(Homo sapiens (Human)) | BDBM50160976
((3S)-3-(2-(5-tert-butyl-3-((4-methyl-1,2,5-oxadiaz...)Show SMILES CCC(C(=O)N[C@@H](CC(O)=O)C(=O)CCCc1ccccc1)n1cc(nc(NCc2nonc2C)c1=O)C(C)(C)C Show InChI InChI=1S/C29H38N6O6/c1-6-22(27(39)31-20(15-25(37)38)23(36)14-10-13-19-11-8-7-9-12-19)35-17-24(29(3,4)5)32-26(28(35)40)30-16-21-18(2)33-41-34-21/h7-9,11-12,17,20,22H,6,10,13-16H2,1-5H3,(H,30,32)(H,31,39)(H,37,38)/t20-,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
PubMed
| n/a | n/a | 140 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Frosst Centre for Therapeutic Research
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant caspase 7 |
Bioorg Med Chem Lett 17: 1671-4 (2007)
Article DOI: 10.1016/j.bmcl.2006.12.110
BindingDB Entry DOI: 10.7270/Q22R3RBJ |
More data for this
Ligand-Target Pair | |
Caspase-3
(Homo sapiens (Human)) | BDBM50203363
((3S)-3-(2-(3-(3,5-dimethoxybenzylamino)-5-tert-but...)Show SMILES CCC(C(=O)N[C@@H](CC(O)=O)C(=O)CCCc1ccccc1)n1cc(nc(NCc2cc(OC)cc(OC)c2)c1=O)C(C)(C)C |w:2.1| Show InChI InChI=1S/C34H44N4O7/c1-7-27(32(42)36-26(19-30(40)41)28(39)15-11-14-22-12-9-8-10-13-22)38-21-29(34(2,3)4)37-31(33(38)43)35-20-23-16-24(44-5)18-25(17-23)45-6/h8-10,12-13,16-18,21,26-27H,7,11,14-15,19-20H2,1-6H3,(H,35,37)(H,36,42)(H,40,41)/t26-,27?/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
PubMed
| n/a | n/a | 160 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Frosst Centre for Therapeutic Research
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant caspase 3 |
Bioorg Med Chem Lett 17: 1671-4 (2007)
Article DOI: 10.1016/j.bmcl.2006.12.110
BindingDB Entry DOI: 10.7270/Q22R3RBJ |
More data for this
Ligand-Target Pair | |
Caspase-8
(Homo sapiens (Human)) | BDBM50203364
(CHEMBL248310 | N-((S)-3-(2-(3-(1H-tetrazol-5-ylami...)Show SMILES CCCCCC[NH+](C)CC(=O)[C@H](CC(O)=O)NC(=O)C(CC)n1cc(nc(Nc2nnn[nH]2)c1=O)C(C)(C)C |w:19.19,6.6| Show InChI InChI=1S/C25H41N9O5/c1-7-9-10-11-12-33(6)14-18(35)16(13-20(36)37)26-22(38)17(8-2)34-15-19(25(3,4)5)27-21(23(34)39)28-24-29-31-32-30-24/h15-17H,7-14H2,1-6H3,(H,26,38)(H,36,37)(H2,27,28,29,30,31,32)/p+1/t16-,17?/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 164 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Frosst Centre for Therapeutic Research
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant caspase 8 |
Bioorg Med Chem Lett 17: 1671-4 (2007)
Article DOI: 10.1016/j.bmcl.2006.12.110
BindingDB Entry DOI: 10.7270/Q22R3RBJ |
More data for this
Ligand-Target Pair | |
Caspase-7
(Homo sapiens (Human)) | BDBM50203365
((3S)-3-(2-(5-tert-butyl-3-(2,3-dihydrobenzo[b][1,4...)Show SMILES CCC(C(=O)N[C@@H](CC(O)=O)C(=O)CCCc1ccccc1)n1cc(nc(Nc2ccc3OCCOc3c2)c1=O)C(C)(C)C |w:2.1| Show InChI InChI=1S/C33H40N4O7/c1-5-24(31(41)35-23(19-29(39)40)25(38)13-9-12-21-10-7-6-8-11-21)37-20-28(33(2,3)4)36-30(32(37)42)34-22-14-15-26-27(18-22)44-17-16-43-26/h6-8,10-11,14-15,18,20,23-24H,5,9,12-13,16-17,19H2,1-4H3,(H,34,36)(H,35,41)(H,39,40)/t23-,24?/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 280 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Frosst Centre for Therapeutic Research
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant caspase 7 |
Bioorg Med Chem Lett 17: 1671-4 (2007)
Article DOI: 10.1016/j.bmcl.2006.12.110
BindingDB Entry DOI: 10.7270/Q22R3RBJ |
More data for this
Ligand-Target Pair | |
Caspase-8
(Homo sapiens (Human)) | BDBM50203366
((3S)-3-(2-(5-tert-butyl-2-oxo-3-(2-(thiophen-2-yl)...)Show SMILES CCC(C(=O)N[C@@H](CC(O)=O)C(=O)CCCc1ccccc1)n1cc(nc(NCCc2cccs2)c1=O)C(C)(C)C |w:2.1| Show InChI InChI=1S/C31H40N4O5S/c1-5-24(29(39)33-23(19-27(37)38)25(36)15-9-13-21-11-7-6-8-12-21)35-20-26(31(2,3)4)34-28(30(35)40)32-17-16-22-14-10-18-41-22/h6-8,10-12,14,18,20,23-24H,5,9,13,15-17,19H2,1-4H3,(H,32,34)(H,33,39)(H,37,38)/t23-,24?/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 300 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Frosst Centre for Therapeutic Research
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant caspase 8 |
Bioorg Med Chem Lett 17: 1671-4 (2007)
Article DOI: 10.1016/j.bmcl.2006.12.110
BindingDB Entry DOI: 10.7270/Q22R3RBJ |
More data for this
Ligand-Target Pair | |
Caspase-1
(Homo sapiens (Human)) | BDBM50203363
((3S)-3-(2-(3-(3,5-dimethoxybenzylamino)-5-tert-but...)Show SMILES CCC(C(=O)N[C@@H](CC(O)=O)C(=O)CCCc1ccccc1)n1cc(nc(NCc2cc(OC)cc(OC)c2)c1=O)C(C)(C)C |w:2.1| Show InChI InChI=1S/C34H44N4O7/c1-7-27(32(42)36-26(19-30(40)41)28(39)15-11-14-22-12-9-8-10-13-22)38-21-29(34(2,3)4)37-31(33(38)43)35-20-23-16-24(44-5)18-25(17-23)45-6/h8-10,12-13,16-18,21,26-27H,7,11,14-15,19-20H2,1-6H3,(H,35,37)(H,36,42)(H,40,41)/t26-,27?/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
PubMed
| n/a | n/a | 320 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Frosst Centre for Therapeutic Research
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant caspase 1 |
Bioorg Med Chem Lett 17: 1671-4 (2007)
Article DOI: 10.1016/j.bmcl.2006.12.110
BindingDB Entry DOI: 10.7270/Q22R3RBJ |
More data for this
Ligand-Target Pair | |
Caspase-1
(Homo sapiens (Human)) | BDBM50203365
((3S)-3-(2-(5-tert-butyl-3-(2,3-dihydrobenzo[b][1,4...)Show SMILES CCC(C(=O)N[C@@H](CC(O)=O)C(=O)CCCc1ccccc1)n1cc(nc(Nc2ccc3OCCOc3c2)c1=O)C(C)(C)C |w:2.1| Show InChI InChI=1S/C33H40N4O7/c1-5-24(31(41)35-23(19-29(39)40)25(38)13-9-12-21-10-7-6-8-11-21)37-20-28(33(2,3)4)36-30(32(37)42)34-22-14-15-26-27(18-22)44-17-16-43-26/h6-8,10-11,14-15,18,20,23-24H,5,9,12-13,16-17,19H2,1-4H3,(H,34,36)(H,35,41)(H,39,40)/t23-,24?/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 330 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Frosst Centre for Therapeutic Research
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant caspase 1 |
Bioorg Med Chem Lett 17: 1671-4 (2007)
Article DOI: 10.1016/j.bmcl.2006.12.110
BindingDB Entry DOI: 10.7270/Q22R3RBJ |
More data for this
Ligand-Target Pair | |
Caspase-7
(Homo sapiens (Human)) | BDBM50203363
((3S)-3-(2-(3-(3,5-dimethoxybenzylamino)-5-tert-but...)Show SMILES CCC(C(=O)N[C@@H](CC(O)=O)C(=O)CCCc1ccccc1)n1cc(nc(NCc2cc(OC)cc(OC)c2)c1=O)C(C)(C)C |w:2.1| Show InChI InChI=1S/C34H44N4O7/c1-7-27(32(42)36-26(19-30(40)41)28(39)15-11-14-22-12-9-8-10-13-22)38-21-29(34(2,3)4)37-31(33(38)43)35-20-23-16-24(44-5)18-25(17-23)45-6/h8-10,12-13,16-18,21,26-27H,7,11,14-15,19-20H2,1-6H3,(H,35,37)(H,36,42)(H,40,41)/t26-,27?/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
PubMed
| n/a | n/a | 800 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Frosst Centre for Therapeutic Research
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant caspase 7 |
Bioorg Med Chem Lett 17: 1671-4 (2007)
Article DOI: 10.1016/j.bmcl.2006.12.110
BindingDB Entry DOI: 10.7270/Q22R3RBJ |
More data for this
Ligand-Target Pair | |
Caspase-7
(Homo sapiens (Human)) | BDBM50203366
((3S)-3-(2-(5-tert-butyl-2-oxo-3-(2-(thiophen-2-yl)...)Show SMILES CCC(C(=O)N[C@@H](CC(O)=O)C(=O)CCCc1ccccc1)n1cc(nc(NCCc2cccs2)c1=O)C(C)(C)C |w:2.1| Show InChI InChI=1S/C31H40N4O5S/c1-5-24(29(39)33-23(19-27(37)38)25(36)15-9-13-21-11-7-6-8-12-21)35-20-26(31(2,3)4)34-28(30(35)40)32-17-16-22-14-10-18-41-22/h6-8,10-12,14,18,20,23-24H,5,9,13,15-17,19H2,1-4H3,(H,32,34)(H,33,39)(H,37,38)/t23-,24?/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
PubMed
| n/a | n/a | 920 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Frosst Centre for Therapeutic Research
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant caspase 7 |
Bioorg Med Chem Lett 17: 1671-4 (2007)
Article DOI: 10.1016/j.bmcl.2006.12.110
BindingDB Entry DOI: 10.7270/Q22R3RBJ |
More data for this
Ligand-Target Pair | |
Caspase-8
(Homo sapiens (Human)) | BDBM50203365
((3S)-3-(2-(5-tert-butyl-3-(2,3-dihydrobenzo[b][1,4...)Show SMILES CCC(C(=O)N[C@@H](CC(O)=O)C(=O)CCCc1ccccc1)n1cc(nc(Nc2ccc3OCCOc3c2)c1=O)C(C)(C)C |w:2.1| Show InChI InChI=1S/C33H40N4O7/c1-5-24(31(41)35-23(19-29(39)40)25(38)13-9-12-21-10-7-6-8-11-21)37-20-28(33(2,3)4)36-30(32(37)42)34-22-14-15-26-27(18-22)44-17-16-43-26/h6-8,10-11,14-15,18,20,23-24H,5,9,12-13,16-17,19H2,1-4H3,(H,34,36)(H,35,41)(H,39,40)/t23-,24?/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 1.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Frosst Centre for Therapeutic Research
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant caspase 8 |
Bioorg Med Chem Lett 17: 1671-4 (2007)
Article DOI: 10.1016/j.bmcl.2006.12.110
BindingDB Entry DOI: 10.7270/Q22R3RBJ |
More data for this
Ligand-Target Pair | |
Caspase-1
(Homo sapiens (Human)) | BDBM50203366
((3S)-3-(2-(5-tert-butyl-2-oxo-3-(2-(thiophen-2-yl)...)Show SMILES CCC(C(=O)N[C@@H](CC(O)=O)C(=O)CCCc1ccccc1)n1cc(nc(NCCc2cccs2)c1=O)C(C)(C)C |w:2.1| Show InChI InChI=1S/C31H40N4O5S/c1-5-24(29(39)33-23(19-27(37)38)25(36)15-9-13-21-11-7-6-8-12-21)35-20-26(31(2,3)4)34-28(30(35)40)32-17-16-22-14-10-18-41-22/h6-8,10-12,14,18,20,23-24H,5,9,13,15-17,19H2,1-4H3,(H,32,34)(H,33,39)(H,37,38)/t23-,24?/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
PubMed
| n/a | n/a | 2.31E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Frosst Centre for Therapeutic Research
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant caspase 1 |
Bioorg Med Chem Lett 17: 1671-4 (2007)
Article DOI: 10.1016/j.bmcl.2006.12.110
BindingDB Entry DOI: 10.7270/Q22R3RBJ |
More data for this
Ligand-Target Pair | |
Caspase-8
(Homo sapiens (Human)) | BDBM50203363
((3S)-3-(2-(3-(3,5-dimethoxybenzylamino)-5-tert-but...)Show SMILES CCC(C(=O)N[C@@H](CC(O)=O)C(=O)CCCc1ccccc1)n1cc(nc(NCc2cc(OC)cc(OC)c2)c1=O)C(C)(C)C |w:2.1| Show InChI InChI=1S/C34H44N4O7/c1-7-27(32(42)36-26(19-30(40)41)28(39)15-11-14-22-12-9-8-10-13-22)38-21-29(34(2,3)4)37-31(33(38)43)35-20-23-16-24(44-5)18-25(17-23)45-6/h8-10,12-13,16-18,21,26-27H,7,11,14-15,19-20H2,1-6H3,(H,35,37)(H,36,42)(H,40,41)/t26-,27?/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 3.05E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Frosst Centre for Therapeutic Research
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant caspase 8 |
Bioorg Med Chem Lett 17: 1671-4 (2007)
Article DOI: 10.1016/j.bmcl.2006.12.110
BindingDB Entry DOI: 10.7270/Q22R3RBJ |
More data for this
Ligand-Target Pair | |
Caspase-7
(Homo sapiens (Human)) | BDBM50203362
((3S)-3-(2-(5-tert-butyl-3-(1-carboxy-3-methylbutyl...)Show SMILES CCC(C(=O)N[C@@H](CC(O)=O)C(=O)CCCc1ccccc1)n1cc(nc(NC(CC(C)C)C(O)=O)c1=O)C(C)(C)C |w:2.1,28.28| Show InChI InChI=1S/C31H44N4O7/c1-7-23(28(39)33-21(17-26(37)38)24(36)15-11-14-20-12-9-8-10-13-20)35-18-25(31(4,5)6)34-27(29(35)40)32-22(30(41)42)16-19(2)3/h8-10,12-13,18-19,21-23H,7,11,14-17H2,1-6H3,(H,32,34)(H,33,39)(H,37,38)(H,41,42)/t21-,22?,23?/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
PubMed
| n/a | n/a | 3.49E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Frosst Centre for Therapeutic Research
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant caspase 7 |
Bioorg Med Chem Lett 17: 1671-4 (2007)
Article DOI: 10.1016/j.bmcl.2006.12.110
BindingDB Entry DOI: 10.7270/Q22R3RBJ |
More data for this
Ligand-Target Pair | |
Caspase-1
(Homo sapiens (Human)) | BDBM50160976
((3S)-3-(2-(5-tert-butyl-3-((4-methyl-1,2,5-oxadiaz...)Show SMILES CCC(C(=O)N[C@@H](CC(O)=O)C(=O)CCCc1ccccc1)n1cc(nc(NCc2nonc2C)c1=O)C(C)(C)C Show InChI InChI=1S/C29H38N6O6/c1-6-22(27(39)31-20(15-25(37)38)23(36)14-10-13-19-11-8-7-9-12-19)35-17-24(29(3,4)5)32-26(28(35)40)30-16-21-18(2)33-41-34-21/h7-9,11-12,17,20,22H,6,10,13-16H2,1-5H3,(H,30,32)(H,31,39)(H,37,38)/t20-,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
PubMed
| n/a | n/a | 5.13E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Frosst Centre for Therapeutic Research
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant caspase 1 |
Bioorg Med Chem Lett 17: 1671-4 (2007)
Article DOI: 10.1016/j.bmcl.2006.12.110
BindingDB Entry DOI: 10.7270/Q22R3RBJ |
More data for this
Ligand-Target Pair | |
Caspase-8
(Homo sapiens (Human)) | BDBM50160976
((3S)-3-(2-(5-tert-butyl-3-((4-methyl-1,2,5-oxadiaz...)Show SMILES CCC(C(=O)N[C@@H](CC(O)=O)C(=O)CCCc1ccccc1)n1cc(nc(NCc2nonc2C)c1=O)C(C)(C)C Show InChI InChI=1S/C29H38N6O6/c1-6-22(27(39)31-20(15-25(37)38)23(36)14-10-13-19-11-8-7-9-12-19)35-17-24(29(3,4)5)32-26(28(35)40)30-16-21-18(2)33-41-34-21/h7-9,11-12,17,20,22H,6,10,13-16H2,1-5H3,(H,30,32)(H,31,39)(H,37,38)/t20-,22?/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 5.29E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Frosst Centre for Therapeutic Research
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant caspase 8 |
Bioorg Med Chem Lett 17: 1671-4 (2007)
Article DOI: 10.1016/j.bmcl.2006.12.110
BindingDB Entry DOI: 10.7270/Q22R3RBJ |
More data for this
Ligand-Target Pair | |
Caspase-1
(Homo sapiens (Human)) | BDBM50203362
((3S)-3-(2-(5-tert-butyl-3-(1-carboxy-3-methylbutyl...)Show SMILES CCC(C(=O)N[C@@H](CC(O)=O)C(=O)CCCc1ccccc1)n1cc(nc(NC(CC(C)C)C(O)=O)c1=O)C(C)(C)C |w:2.1,28.28| Show InChI InChI=1S/C31H44N4O7/c1-7-23(28(39)33-21(17-26(37)38)24(36)15-11-14-20-12-9-8-10-13-20)35-18-25(31(4,5)6)34-27(29(35)40)32-22(30(41)42)16-19(2)3/h8-10,12-13,18-19,21-23H,7,11,14-17H2,1-6H3,(H,32,34)(H,33,39)(H,37,38)(H,41,42)/t21-,22?,23?/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
PubMed
| n/a | n/a | 5.49E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Frosst Centre for Therapeutic Research
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant caspase 1 |
Bioorg Med Chem Lett 17: 1671-4 (2007)
Article DOI: 10.1016/j.bmcl.2006.12.110
BindingDB Entry DOI: 10.7270/Q22R3RBJ |
More data for this
Ligand-Target Pair | |
Caspase-3
(Homo sapiens (Human)) | BDBM50203364
(CHEMBL248310 | N-((S)-3-(2-(3-(1H-tetrazol-5-ylami...)Show SMILES CCCCCC[NH+](C)CC(=O)[C@H](CC(O)=O)NC(=O)C(CC)n1cc(nc(Nc2nnn[nH]2)c1=O)C(C)(C)C |w:19.19,6.6| Show InChI InChI=1S/C25H41N9O5/c1-7-9-10-11-12-33(6)14-18(35)16(13-20(36)37)26-22(38)17(8-2)34-15-19(25(3,4)5)27-21(23(34)39)28-24-29-31-32-30-24/h15-17H,7-14H2,1-6H3,(H,26,38)(H,36,37)(H2,27,28,29,30,31,32)/p+1/t16-,17?/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
PubMed
| n/a | n/a | 6.07E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Frosst Centre for Therapeutic Research
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant caspase 3 in NT2 by whole cell assay |
Bioorg Med Chem Lett 17: 1671-4 (2007)
Article DOI: 10.1016/j.bmcl.2006.12.110
BindingDB Entry DOI: 10.7270/Q22R3RBJ |
More data for this
Ligand-Target Pair | |
Caspase-8
(Homo sapiens (Human)) | BDBM50203362
((3S)-3-(2-(5-tert-butyl-3-(1-carboxy-3-methylbutyl...)Show SMILES CCC(C(=O)N[C@@H](CC(O)=O)C(=O)CCCc1ccccc1)n1cc(nc(NC(CC(C)C)C(O)=O)c1=O)C(C)(C)C |w:2.1,28.28| Show InChI InChI=1S/C31H44N4O7/c1-7-23(28(39)33-21(17-26(37)38)24(36)15-11-14-20-12-9-8-10-13-20)35-18-25(31(4,5)6)34-27(29(35)40)32-22(30(41)42)16-19(2)3/h8-10,12-13,18-19,21-23H,7,11,14-17H2,1-6H3,(H,32,34)(H,33,39)(H,37,38)(H,41,42)/t21-,22?,23?/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Frosst Centre for Therapeutic Research
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant caspase 8 |
Bioorg Med Chem Lett 17: 1671-4 (2007)
Article DOI: 10.1016/j.bmcl.2006.12.110
BindingDB Entry DOI: 10.7270/Q22R3RBJ |
More data for this
Ligand-Target Pair | |
Caspase-3
(Homo sapiens (Human)) | BDBM50203361
((3S)-3-(2-(3-(1H-tetrazol-5-ylamino)-5-tert-butyl-...)Show SMILES CCC(C(=O)N[C@@H](CC(O)=O)C(=O)CCCc1ccccc1)n1cc(nc(Nc2nnn[nH]2)c1=O)C(C)(C)C |w:2.1| Show InChI InChI=1S/C26H34N8O5/c1-5-18(34-15-20(26(2,3)4)28-22(24(34)39)29-25-30-32-33-31-25)23(38)27-17(14-21(36)37)19(35)13-9-12-16-10-7-6-8-11-16/h6-8,10-11,15,17-18H,5,9,12-14H2,1-4H3,(H,27,38)(H,36,37)(H2,28,29,30,31,32,33)/t17-,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
PubMed
| n/a | n/a | 1.94E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Frosst Centre for Therapeutic Research
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant caspase 3 in NT2 by whole cell assay |
Bioorg Med Chem Lett 17: 1671-4 (2007)
Article DOI: 10.1016/j.bmcl.2006.12.110
BindingDB Entry DOI: 10.7270/Q22R3RBJ |
More data for this
Ligand-Target Pair | |
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