null
SMILES: O=C1NC(=O)c2ccccc2C1=O
InChI Key: InChIKey=YIOFGHHAURBGSJ-UHFFFAOYSA-N
PDB links: 1 PDB ID matches this monomer. 3 PDB IDs contain this monomer as substructures. 3 PDB IDs contain inhibitors having a similarity of 90% to this monomer.
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-3 (Homo sapiens (Human)) | BDBM10247 (1,2,3,4-tetrahydroisoquinoline-1,3,4-trione | Isoq...) | PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | Purchase MCE MMDB PC cid PC sid PDB UniChem Patents Similars | MMDB PDB Article PubMed | n/a | n/a | 149 | n/a | n/a | n/a | n/a | 7.5 | 35 |
Shanghai Institutes for Biological Sciences | Assay Description The rate of chromogenic substrate hydrolysis was monitored by the change of absorbance at 405 nm for 3 min. Compounds were tested in duplicate. The I... | J Med Chem 49: 1613-23 (2006) Article DOI: 10.1021/jm050896o BindingDB Entry DOI: 10.7270/Q23N21MB | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (crystal) | ||||||||||||
Caspase-2 (Homo sapiens (Human)) | BDBM10247 (1,2,3,4-tetrahydroisoquinoline-1,3,4-trione | Isoq...) | PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet | Purchase MCE MMDB PC cid PC sid PDB UniChem Patents Similars | Article PubMed | n/a | n/a | 1.53E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Shanghai Institutes for Biological Sciences | Assay Description The rate of chromogenic substrate hydrolysis was monitored by the change of absorbance at 405 nm for 3 min. Compounds were tested in duplicate. The I... | J Med Chem 49: 1613-23 (2006) Article DOI: 10.1021/jm050896o BindingDB Entry DOI: 10.7270/Q23N21MB | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Heat shock protein HSP 90-beta (Homo sapiens (Human)) | BDBM10247 (1,2,3,4-tetrahydroisoquinoline-1,3,4-trione | Isoq...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | Purchase MCE MMDB PC cid PC sid PDB UniChem Patents Similars | D3R | n/a | n/a | 5.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
D3R | Assay Description FRET Assay 1 | D3R 408: (2016) BindingDB Entry DOI: 10.7270/Q2VX0FC0 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Caspase-7 (Homo sapiens (Human)) | BDBM10247 (1,2,3,4-tetrahydroisoquinoline-1,3,4-trione | Isoq...) | PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | Purchase MCE MMDB PC cid PC sid PDB UniChem Patents Similars | Article PubMed | n/a | n/a | 386 | n/a | n/a | n/a | n/a | n/a | n/a |
Shanghai Institutes for Biological Sciences | Assay Description The rate of chromogenic substrate hydrolysis was monitored by the change of absorbance at 405 nm for 3 min. Compounds were tested in duplicate. The I... | J Med Chem 49: 1613-23 (2006) Article DOI: 10.1021/jm050896o BindingDB Entry DOI: 10.7270/Q23N21MB | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Caspase-8 (Homo sapiens (Human)) | BDBM10247 (1,2,3,4-tetrahydroisoquinoline-1,3,4-trione | Isoq...) | PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet | Purchase MCE MMDB PC cid PC sid PDB UniChem Patents Similars | Article PubMed | n/a | n/a | 1.91E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Shanghai Institutes for Biological Sciences | Assay Description The rate of chromogenic substrate hydrolysis was monitored by the change of absorbance at 405 nm for 3 min. Compounds were tested in duplicate. The I... | J Med Chem 49: 1613-23 (2006) Article DOI: 10.1021/jm050896o BindingDB Entry DOI: 10.7270/Q23N21MB | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Caspase-6 (Homo sapiens (Human)) | BDBM10247 (1,2,3,4-tetrahydroisoquinoline-1,3,4-trione | Isoq...) | PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet | Purchase MCE MMDB PC cid PC sid PDB UniChem Patents Similars | Article PubMed | n/a | n/a | 474 | n/a | n/a | n/a | n/a | n/a | n/a |
Shanghai Institutes for Biological Sciences | Assay Description The rate of chromogenic substrate hydrolysis was monitored by the change of absorbance at 405 nm for 3 min. Compounds were tested in duplicate. The I... | J Med Chem 49: 1613-23 (2006) Article DOI: 10.1021/jm050896o BindingDB Entry DOI: 10.7270/Q23N21MB | |||||||||||
More data for this Ligand-Target Pair |