BDBM50324936 (R)-2-((S)-4-(2-(1H-indol-3-yl)ethylamino)-2-isopropyl-4-oxobutanamido)-3-oxopropanoic acid::CHEMBL1221598
SMILES: CC(C)[C@H](CC(=O)NCCc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(O)=O)C=O
InChI Key: InChIKey=UVMXVPMJXVGFOO-RDJZCZTQSA-N
Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB
Found 2 hits for monomerid = 50324936 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)) | BDBM50324936
((R)-2-((S)-4-(2-(1H-indol-3-yl)ethylamino)-2-isopr...)Show SMILES CC(C)[C@H](CC(=O)NCCc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(O)=O)C=O |r| Show InChI InChI=1S/C21H27N3O5/c1-13(2)17(21(29)24-15(12-25)9-20(27)28)10-19(26)22-8-7-14-11-23-18-6-4-3-5-16(14)18/h3-6,11-13,15,17,23H,7-10H2,1-2H3,(H,22,26)(H,24,29)(H,27,28)/t15-,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
| 5.02 | 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)) | BDBM50324936
((R)-2-((S)-4-(2-(1H-indol-3-yl)ethylamino)-2-isopr...)Show SMILES CC(C)[C@H](CC(=O)NCCc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(O)=O)C=O |r| Show InChI InChI=1S/C21H27N3O5/c1-13(2)17(21(29)24-15(12-25)9-20(27)28)10-19(26)22-8-7-14-11-23-18-6-4-3-5-16(14)18/h3-6,11-13,15,17,23H,7-10H2,1-2H3,(H,22,26)(H,24,29)(H,27,28)/t15-,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 | 23.1 | 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 | |