BDBM50107904 (3S,3aR,6aS)-1-Cyclopropanecarbonyl-4-[(S)-1-(5-dimethylamino-naphthalene-1-sulfonyl)-pyrrolidine-2-carbonyl]-3-methyl-hexahydro-pyrrolo[3,2-b]pyrrol-2-one::4-Cyclopropanecarbonyl-1-[1-(5-dimethylamino-naphthalene-1-sulfonyl)-pyrrolidine-2-carbonyl]-6-methyl-hexahydro-cyclopenta[b]pyrrol-5-one::CHEMBL299435
SMILES: C[C@H]1[C@@H]2[C@H](CCN2C(=O)[C@@H]2CCCN2S(=O)(=O)c2cccc3c(cccc23)N(C)C)N(C(=O)C2CC2)C1=O
InChI Key: InChIKey=VSHOGRNAHIXNQF-XVYJZYCRSA-N
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 |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Human herpes virus 5 capsid protein P40 (Human cytomegalovirus (strain AD169) (HHV-5) (Huma...) | BDBM50107904 ((3S,3aR,6aS)-1-Cyclopropanecarbonyl-4-[(S)-1-(5-di...) | PDB MMDB UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | Article PubMed | 20 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline Research and Development Curated by ChEMBL | Assay Description Potency against human cytomegalovirus protease in HCMV pNA assay | J Med Chem 46: 4428-49 (2003) Article DOI: 10.1021/jm030810w BindingDB Entry DOI: 10.7270/Q2WH2PD8 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Human rhinovirus A protease (Human rhinovirus B) | BDBM50107904 ((3S,3aR,6aS)-1-Cyclopropanecarbonyl-4-[(S)-1-(5-di...) | MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | PubMed | 20 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline Research and Development Curated by ChEMBL | Assay Description Binding affinity towards Human cytomegalovirus (HCMV) protease | J Med Chem 45: 1-18 (2001) BindingDB Entry DOI: 10.7270/Q2Q52NZ1 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Human herpes virus 5 capsid protein P40 (Human cytomegalovirus (strain AD169) (HHV-5) (Huma...) | BDBM50107904 ((3S,3aR,6aS)-1-Cyclopropanecarbonyl-4-[(S)-1-(5-di...) | PDB MMDB UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | PubMed | n/a | n/a | 340 | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline Research and Development Curated by ChEMBL | Assay Description Concentration required for inhibition of human cytomegalo virus (HCMV) protease activity. | J Med Chem 45: 1-18 (2001) BindingDB Entry DOI: 10.7270/Q2Q52NZ1 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Human herpes virus 5 capsid protein P40 (Human cytomegalovirus (strain AD169) (HHV-5) (Huma...) | BDBM50107904 ((3S,3aR,6aS)-1-Cyclopropanecarbonyl-4-[(S)-1-(5-di...) | PDB MMDB UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | PubMed | n/a | n/a | 340 | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline Research and Development Curated by ChEMBL | Assay Description Tested in vitro for inhibitory activity of the compound against Protease | Bioorg Med Chem Lett 12: 1719-22 (2002) BindingDB Entry DOI: 10.7270/Q22F7MRP | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Acetylcholinesterase (Homo sapiens (Human)) | BDBM50107904 ((3S,3aR,6aS)-1-Cyclopropanecarbonyl-4-[(S)-1-(5-di...) | PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | PubMed | n/a | n/a | >1.00E+5 | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline Research and Development Curated by ChEMBL | Assay Description Concentration required for 50% Acetylcholinesterase inhibition | J Med Chem 45: 1-18 (2001) BindingDB Entry DOI: 10.7270/Q2Q52NZ1 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Human herpes virus 5 capsid protein P40 (Human cytomegalovirus (strain AD169) (HHV-5) (Huma...) | BDBM50107904 ((3S,3aR,6aS)-1-Cyclopropanecarbonyl-4-[(S)-1-(5-di...) | PDB MMDB UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | Article PubMed | n/a | n/a | 340 | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline Research and Development Curated by ChEMBL | Assay Description Inhibition of human cytomegalovirus protease in HCMV pNA assay. | J Med Chem 46: 4428-49 (2003) Article DOI: 10.1021/jm030810w BindingDB Entry DOI: 10.7270/Q2WH2PD8 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Prothrombin (Homo sapiens (Human)) | BDBM50107904 ((3S,3aR,6aS)-1-Cyclopropanecarbonyl-4-[(S)-1-(5-di...) | PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | PubMed | n/a | n/a | >2.00E+5 | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline Research and Development Curated by ChEMBL | Assay Description Concentration required for 50% thrombin inhibition | J Med Chem 45: 1-18 (2001) BindingDB Entry DOI: 10.7270/Q2Q52NZ1 | |||||||||||
More data for this Ligand-Target Pair |