BDBM50324935 (R)-2-((S)-4-(2-(5-fluoro-1H-indol-3-yl)ethylamino)-2-isopropyl-4-oxobutanamido)-3-oxopropanoic acid::CHEMBL1221599
SMILES: CC(C)[C@H](CC(=O)NCCc1c[nH]c2ccc(F)cc12)C(=O)N[C@@H](CC(O)=O)C=O
InChI Key: InChIKey=VGFJRCPXGNOGEI-HOTGVXAUSA-N
Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB
Found 2 hits for monomerid = 50324935 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)) | BDBM50324935
((R)-2-((S)-4-(2-(5-fluoro-1H-indol-3-yl)ethylamino...)Show SMILES CC(C)[C@H](CC(=O)NCCc1c[nH]c2ccc(F)cc12)C(=O)N[C@@H](CC(O)=O)C=O |r| Show InChI InChI=1S/C21H26FN3O5/c1-12(2)16(21(30)25-15(11-26)8-20(28)29)9-19(27)23-6-5-13-10-24-18-4-3-14(22)7-17(13)18/h3-4,7,10-12,15-16,24H,5-6,8-9H2,1-2H3,(H,23,27)(H,25,30)(H,28,29)/t15-,16-/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
| 7.90 | 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)) | BDBM50324935
((R)-2-((S)-4-(2-(5-fluoro-1H-indol-3-yl)ethylamino...)Show SMILES CC(C)[C@H](CC(=O)NCCc1c[nH]c2ccc(F)cc12)C(=O)N[C@@H](CC(O)=O)C=O |r| Show InChI InChI=1S/C21H26FN3O5/c1-12(2)16(21(30)25-15(11-26)8-20(28)29)9-19(27)23-6-5-13-10-24-18-4-3-14(22)7-17(13)18/h3-4,7,10-12,15-16,24H,5-6,8-9H2,1-2H3,(H,23,27)(H,25,30)(H,28,29)/t15-,16-/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 | 37 | 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 | |