null
SMILES: CC(C)C1=Cc2ccc3c(CCCC3(C)C)c2C(=O)C1=O
InChI Key: InChIKey=FEFAIBOZOKSLJR-UHFFFAOYSA-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 |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Replicase polyprotein 1a (Human SARS coronavirus (SARS-CoV)) | BDBM50009219 (2-isopropyl-8,8-dimethyl-5,6,7,8-tetrahydrophenant...) | PDB UniProtKB/SwissProt GoogleScholar AffyNet | Purchase CHEMBL MCE KEGG PC cid PC sid UniChem Patents Similars | Article PubMed | n/a | n/a | 2.11E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Korea Research Institute of Bioscience and Biotechnology Curated by ChEMBL | Assay Description Inhibition of SARS-CoV 3CLpro expressed in Escherichia coli BL21 (DE3) using Dabcyl-KNSTLQSGLRKE-Edan as substrate after 60 mins by FRET analysis | Bioorg Med Chem 20: 5928-35 (2012) Article DOI: 10.1016/j.bmc.2012.07.038 BindingDB Entry DOI: 10.7270/Q2QF8TZ4 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Replicase polyprotein 1ab (Human SARS coronavirus (SARS-CoV) (Severe acute re...) | BDBM50009219 (2-isopropyl-8,8-dimethyl-5,6,7,8-tetrahydrophenant...) | PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet | Purchase CHEMBL MCE KEGG PC cid PC sid UniChem Patents Similars | Article PubMed | n/a | n/a | 2.11E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA | Assay Description This is a review article. Please point to the original journal. | Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00409 BindingDB Entry DOI: 10.7270/Q2J1069F | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Replicase polyprotein 1a (Human SARS coronavirus (SARS-CoV)) | BDBM50009219 (2-isopropyl-8,8-dimethyl-5,6,7,8-tetrahydrophenant...) | PDB UniProtKB/SwissProt GoogleScholar AffyNet | Purchase CHEMBL MCE KEGG PC cid PC sid UniChem Patents Similars | Article PubMed | n/a | n/a | 3.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Korea Research Institute of Bioscience and Biotechnology Curated by ChEMBL | Assay Description Inhibition of SARS-CoV PLpro expressed in Escherichia coli BL21 (DE3) using Arg-Leu-Arg-Gly-Gly-AMC as substrate preincubated for 30 mins by fluoresc... | Bioorg Med Chem 20: 5928-35 (2012) Article DOI: 10.1016/j.bmc.2012.07.038 BindingDB Entry DOI: 10.7270/Q2QF8TZ4 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Replicase polyprotein 1a (Human SARS coronavirus (SARS-CoV)) | BDBM50009219 (2-isopropyl-8,8-dimethyl-5,6,7,8-tetrahydrophenant...) | PDB UniProtKB/SwissProt GoogleScholar AffyNet | Purchase CHEMBL MCE KEGG PC cid PC sid UniChem Patents Similars | Article PubMed | n/a | n/a | 6.02E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Korea Research Institute of Bioscience and Biotechnology Curated by ChEMBL | Assay Description Inhibition of SARS-CoV PLpro deubiququitination expressed in Escherichia coli BL21 (DE3) using Arg-Leu-Arg-Gly-Gly-AMC as substrate by fluorescence a... | Bioorg Med Chem 20: 5928-35 (2012) Article DOI: 10.1016/j.bmc.2012.07.038 BindingDB Entry DOI: 10.7270/Q2QF8TZ4 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Replicase polyprotein 1a (Human SARS coronavirus (SARS-CoV)) | BDBM50009219 (2-isopropyl-8,8-dimethyl-5,6,7,8-tetrahydrophenant...) | PDB UniProtKB/SwissProt GoogleScholar AffyNet | Purchase CHEMBL MCE KEGG PC cid PC sid UniChem Patents Similars | Article PubMed | n/a | n/a | 7.89E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Korea Research Institute of Bioscience and Biotechnology Curated by ChEMBL | Assay Description Inhibition of SARS-CoV PLpro expressed in Escherichia coli BL21 (DE3) using Arg-Leu-Arg-Gly-Gly-AMC as substrate by fluorescence assay | Bioorg Med Chem 20: 5928-35 (2012) Article DOI: 10.1016/j.bmc.2012.07.038 BindingDB Entry DOI: 10.7270/Q2QF8TZ4 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Papain (Carica papaya) | BDBM50009219 (2-isopropyl-8,8-dimethyl-5,6,7,8-tetrahydrophenant...) | PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet | Purchase CHEMBL MCE KEGG PC cid PC sid UniChem Patents Similars | Article PubMed | n/a | n/a | 8.80E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Korea Research Institute of Bioscience and Biotechnology Curated by ChEMBL | Assay Description Inhibition of papaya papain using N-alpha-benzoyl-L-arginine-pnitroanilide as substrate after 5 mins | Bioorg Med Chem 20: 5928-35 (2012) Article DOI: 10.1016/j.bmc.2012.07.038 BindingDB Entry DOI: 10.7270/Q2QF8TZ4 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Liver carboxylesterase 1 (Homo sapiens (Human)) | BDBM50009219 (2-isopropyl-8,8-dimethyl-5,6,7,8-tetrahydrophenant...) | PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet | Purchase CHEMBL MCE KEGG PC cid PC sid UniChem Patents Similars | Article PubMed | 2.53E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
St. Jude Children's Research Hospital Curated by ChEMBL | Assay Description Inhibition of human liver carboxylesterase 1 using o-nitrophenyl acetate as substrate | Eur J Med Chem 149: 79-89 (2018) Article DOI: 10.1016/j.ejmech.2018.02.052 BindingDB Entry DOI: 10.7270/Q2K076WP | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Liver carboxylesterase 1 (Homo sapiens (Human)) | BDBM50009219 (2-isopropyl-8,8-dimethyl-5,6,7,8-tetrahydrophenant...) | PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet | Purchase CHEMBL MCE KEGG PC cid PC sid UniChem Patents Similars | Article PubMed | 2.53E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
St. Jude Children's Research Hospital Curated by ChEMBL | Assay Description Inhibition of human CE1 using o-NPA as substrate by spectrophotometric assay | J Nat Prod 76: 36-44 (2013) Article DOI: 10.1021/np300628a BindingDB Entry DOI: 10.7270/Q2VX0HWJ | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Cocaine esterase (Homo sapiens (Human)) | BDBM50009219 (2-isopropyl-8,8-dimethyl-5,6,7,8-tetrahydrophenant...) | NCI pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet | Purchase CHEMBL MCE KEGG PC cid PC sid UniChem Patents Similars | Article PubMed | 40 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
St. Jude Children's Research Hospital Curated by ChEMBL | Assay Description Inhibition of human iCE using o-NPA as substrate by spectrophotometric assay | J Nat Prod 76: 36-44 (2013) Article DOI: 10.1021/np300628a BindingDB Entry DOI: 10.7270/Q2VX0HWJ | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Acetylcholinesterase (Homo sapiens (Human)) | BDBM50009219 (2-isopropyl-8,8-dimethyl-5,6,7,8-tetrahydrophenant...) | PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | Purchase CHEMBL MCE KEGG PC cid PC sid UniChem Patents Similars | Article PubMed | >1.00E+5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
St. Jude Children's Research Hospital Curated by ChEMBL | Assay Description Inhibition of human AChE using acetylthiocholine as substrate by spectrophotometric assay | J Nat Prod 76: 36-44 (2013) Article DOI: 10.1021/np300628a BindingDB Entry DOI: 10.7270/Q2VX0HWJ | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Acetylcholinesterase (Homo sapiens (Human)) | BDBM50009219 (2-isopropyl-8,8-dimethyl-5,6,7,8-tetrahydrophenant...) | PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | Purchase CHEMBL MCE KEGG PC cid PC sid UniChem Patents Similars | Article PubMed | >1.00E+5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
St. Jude Children's Research Hospital Curated by ChEMBL | Assay Description Inhibition of human BChE using butyrylthiocholine as substrate by spectrophotometric assay | J Nat Prod 76: 36-44 (2013) Article DOI: 10.1021/np300628a BindingDB Entry DOI: 10.7270/Q2VX0HWJ | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Replicase polyprotein 1a (Human SARS coronavirus (SARS-CoV)) | BDBM50009219 (2-isopropyl-8,8-dimethyl-5,6,7,8-tetrahydrophenant...) | PDB UniProtKB/SwissProt GoogleScholar AffyNet | Purchase CHEMBL MCE KEGG PC cid PC sid UniChem Patents Similars | Article PubMed | 2.15E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Korea Research Institute of Bioscience and Biotechnology Curated by ChEMBL | Assay Description Time dependent inhibition of SARS-CoV PLpro expressed in Escherichia coli BL21 (DE3) using Arg-Leu-Arg-Gly-Gly-AMC as substrate at 3 to 100 uM up to ... | Bioorg Med Chem 20: 5928-35 (2012) Article DOI: 10.1016/j.bmc.2012.07.038 BindingDB Entry DOI: 10.7270/Q2QF8TZ4 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Cocaine esterase (Homo sapiens (Human)) | BDBM50009219 (2-isopropyl-8,8-dimethyl-5,6,7,8-tetrahydrophenant...) | NCI pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet | Purchase CHEMBL MCE KEGG PC cid PC sid UniChem Patents Similars | Article PubMed | 84 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
St. Jude Children's Research Hospital Curated by ChEMBL | Assay Description Inhibition of human iCE using CPT-11 as substrate by spectrophotometric assay | J Nat Prod 76: 36-44 (2013) Article DOI: 10.1021/np300628a BindingDB Entry DOI: 10.7270/Q2VX0HWJ | |||||||||||
More data for this Ligand-Target Pair |