BDBM50324953 (R)-2-((S)-4-(2-(1,2-dimethyl-1H-indol-3-yl)ethylamino)-2-isopropyl-4-oxobutanamido)-3-oxopropanoic acid::CHEMBL1221644
SMILES: CC(C)[C@H](CC(=O)NCCc1c(C)n(C)c2ccccc12)C(=O)N[C@@H](CC(O)=O)C=O
InChI Key: InChIKey=OMLDOUTZZAOFDF-LPHOPBHVSA-N
Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB
Found 2 hits for monomerid = 50324953 Target/Host (Institution) | Ligand | Target/Host Links | Ligand Links | Trg + Lig Links | Ki nM | ΔG° kcal/mole | IC50 nM | Kd nM | EC50/IC50 nM | koff s-1 | kon M-1s-1 | pH | Temp °C |
Caspase-1
(Homo sapiens (Human)) | BDBM50324953
((R)-2-((S)-4-(2-(1,2-dimethyl-1H-indol-3-yl)ethyla...)Show SMILES CC(C)[C@H](CC(=O)NCCc1c(C)n(C)c2ccccc12)C(=O)N[C@@H](CC(O)=O)C=O |r| Show InChI InChI=1S/C23H31N3O5/c1-14(2)19(23(31)25-16(13-27)11-22(29)30)12-21(28)24-10-9-17-15(3)26(4)20-8-6-5-7-18(17)20/h5-8,13-14,16,19H,9-12H2,1-4H3,(H,24,28)(H,25,31)(H,29,30)/t16-,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 PubMed
| 0.900 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description Inhibition of human ICE |
Bioorg Med Chem Lett 20: 5184-90 (2010)
Article DOI: 10.1016/j.bmcl.2010.07.004 BindingDB Entry DOI: 10.7270/Q2QZ2B5X |
More data for this Ligand-Target Pair | |
Caspase-1
(Homo sapiens (Human)) | BDBM50324953
((R)-2-((S)-4-(2-(1,2-dimethyl-1H-indol-3-yl)ethyla...)Show SMILES CC(C)[C@H](CC(=O)NCCc1c(C)n(C)c2ccccc12)C(=O)N[C@@H](CC(O)=O)C=O |r| Show InChI InChI=1S/C23H31N3O5/c1-14(2)19(23(31)25-16(13-27)11-22(29)30)12-21(28)24-10-9-17-15(3)26(4)20-8-6-5-7-18(17)20/h5-8,13-14,16,19H,9-12H2,1-4H3,(H,24,28)(H,25,31)(H,29,30)/t16-,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 PubMed
| n/a | n/a | 42.5 | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description Inhibition of human ICE |
Bioorg Med Chem Lett 20: 5184-90 (2010)
Article DOI: 10.1016/j.bmcl.2010.07.004 BindingDB Entry DOI: 10.7270/Q2QZ2B5X |
More data for this Ligand-Target Pair | |