Found 4 hits in this display 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)) | BDBM50453053
(CHEMBL4213802)Show SMILES CC(C(=O)N[C@H]1CC(=O)OC1O)n1c(=O)c(NC(=O)c2ccc(Nc3cnc4ccccc4n3)cc2)cn(C)c1=O |r| Show InChI InChI=1S/C27H25N7O7/c1-14(23(36)31-19-11-22(35)41-26(19)39)34-25(38)20(13-33(2)27(34)40)32-24(37)15-7-9-16(10-8-15)29-21-12-28-17-5-3-4-6-18(17)30-21/h3-10,12-14,19,26,39H,11H2,1-2H3,(H,29,30)(H,31,36)(H,32,37)/t14?,19-,26?/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 5.60 | n/a | n/a | n/a | n/a | n/a | n/a |
Nestl� Skin Health R&D
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant caspase-1 using AC-WEHD-AMC as substrate at Km after 20 mins by fluorescence assay |
J Med Chem 61: 4030-4051 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00067
BindingDB Entry DOI: 10.7270/Q2FR006X |
More data for this
Ligand-Target Pair | |
Caspase-1
(Homo sapiens (Human)) | BDBM50453053
(CHEMBL4213802)Show SMILES CC(C(=O)N[C@H]1CC(=O)OC1O)n1c(=O)c(NC(=O)c2ccc(Nc3cnc4ccccc4n3)cc2)cn(C)c1=O |r| Show InChI InChI=1S/C27H25N7O7/c1-14(23(36)31-19-11-22(35)41-26(19)39)34-25(38)20(13-33(2)27(34)40)32-24(37)15-7-9-16(10-8-15)29-21-12-28-17-5-3-4-6-18(17)30-21/h3-10,12-14,19,26,39H,11H2,1-2H3,(H,29,30)(H,31,36)(H,32,37)/t14?,19-,26?/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 5.60 | n/a | n/a | n/a | n/a | n/a | n/a |
Nestl� Skin Health R&D
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant caspase-1 using AC-WEHD-AMC as substrate at Km after 20 mins by fluorescence assay |
J Med Chem 61: 4030-4051 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00067
BindingDB Entry DOI: 10.7270/Q2FR006X |
More data for this
Ligand-Target Pair | |
Caspase-1
(Homo sapiens (Human)) | BDBM50453053
(CHEMBL4213802)Show SMILES CC(C(=O)N[C@H]1CC(=O)OC1O)n1c(=O)c(NC(=O)c2ccc(Nc3cnc4ccccc4n3)cc2)cn(C)c1=O |r| Show InChI InChI=1S/C27H25N7O7/c1-14(23(36)31-19-11-22(35)41-26(19)39)34-25(38)20(13-33(2)27(34)40)32-24(37)15-7-9-16(10-8-15)29-21-12-28-17-5-3-4-6-18(17)30-21/h3-10,12-14,19,26,39H,11H2,1-2H3,(H,29,30)(H,31,36)(H,32,37)/t14?,19-,26?/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 32 | n/a | n/a | n/a | n/a | n/a | n/a |
Nestl� Skin Health R&D
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant caspase-1 using AC-WEHD-AMC as substrate at 20 times Km after 20 mins by fluorescence assay |
J Med Chem 61: 4030-4051 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00067
BindingDB Entry DOI: 10.7270/Q2FR006X |
More data for this
Ligand-Target Pair | |
Caspase-1
(Homo sapiens (Human)) | BDBM50453053
(CHEMBL4213802)Show SMILES CC(C(=O)N[C@H]1CC(=O)OC1O)n1c(=O)c(NC(=O)c2ccc(Nc3cnc4ccccc4n3)cc2)cn(C)c1=O |r| Show InChI InChI=1S/C27H25N7O7/c1-14(23(36)31-19-11-22(35)41-26(19)39)34-25(38)20(13-33(2)27(34)40)32-24(37)15-7-9-16(10-8-15)29-21-12-28-17-5-3-4-6-18(17)30-21/h3-10,12-14,19,26,39H,11H2,1-2H3,(H,29,30)(H,31,36)(H,32,37)/t14?,19-,26?/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 48 | n/a | n/a | n/a | n/a | n/a | n/a |
Nestl� Skin Health R&D
Curated by ChEMBL
| Assay Description
Inhibition of caspase-1 in human THP1 cells assessed as decrease in LPS-induced IL-1beta secretion after overnight incubation by sandwich immunoassay |
J Med Chem 61: 4030-4051 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00067
BindingDB Entry DOI: 10.7270/Q2FR006X |
More data for this
Ligand-Target Pair | |