BDBM50324944 (R)-2-((S)-2-isopropyl-4-(3-(4-methoxyphenyl)propylamino)-4-oxobutanamido)-3-oxopropanoic acid::CHEMBL1221503
SMILES: COc1ccc(CCCNC(=O)C[C@@H](C(C)C)C(=O)N[C@@H](CC(O)=O)C=O)cc1
InChI Key: InChIKey=PPACBCFRZQTQAI-WMZOPIPTSA-N
Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB
Found 2 hits for monomerid = 50324944 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)) | BDBM50324944
((R)-2-((S)-2-isopropyl-4-(3-(4-methoxyphenyl)propy...)Show SMILES COc1ccc(CCCNC(=O)C[C@@H](C(C)C)C(=O)N[C@@H](CC(O)=O)C=O)cc1 |r| Show InChI InChI=1S/C21H30N2O6/c1-14(2)18(21(28)23-16(13-24)11-20(26)27)12-19(25)22-10-4-5-15-6-8-17(29-3)9-7-15/h6-9,13-14,16,18H,4-5,10-12H2,1-3H3,(H,22,25)(H,23,28)(H,26,27)/t16-,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
| 70.9 | 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)) | BDBM50324944
((R)-2-((S)-2-isopropyl-4-(3-(4-methoxyphenyl)propy...)Show SMILES COc1ccc(CCCNC(=O)C[C@@H](C(C)C)C(=O)N[C@@H](CC(O)=O)C=O)cc1 |r| Show InChI InChI=1S/C21H30N2O6/c1-14(2)18(21(28)23-16(13-24)11-20(26)27)12-19(25)22-10-4-5-15-6-8-17(29-3)9-7-15/h6-9,13-14,16,18H,4-5,10-12H2,1-3H3,(H,22,25)(H,23,28)(H,26,27)/t16-,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 | 410 | 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 | |