BindingDB PrimarySearch

null

SMILES: Nc1ncnc2[nH]c(nc12)C(F)(F)F

InChI Key: InChIKey=LMWFSHBVFKCMHW-UHFFFAOYSA-N

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 15 hits for monomerid = 154573
Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/mole	IC50 nM	Kd nM	EC50/IC50 nM	k_off s^-1	k_on M^-1s^-1	pH	Temp °C
Replicase polyprotein 1ab (Human SARS coronavirus (SARS-CoV) (Severe acute re...)	BDBM154573 (8-(trifluoromethyl)-9H-purin-6-amine (4) \| acs.jme...) Show SMILES Nc1ncnc2[nH]c(nc12)C(F)(F)F Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.20E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Illinois at Chicago Curated by ChEMBL					Assay Description Inhibition of SARS coronavirus 3C-like protease using 5-FAM-TSATLQSGFRK(QXL520)-NH2 as substrate preincubated for 5 mins followed by substrate additi...				Bioorg Med Chem 22: 167-77 (2014) Article DOI: 10.1016/j.bmc.2013.11.041 BindingDB Entry DOI: 10.7270/Q2G73HPP
University of Illinois at Chicago Curated by ChEMBL					More data for this Ligand-Target Pair
ORF1a (Middle East respiratory syndrome coronavirus (Viru...)	BDBM154573 (8-(trifluoromethyl)-9H-purin-6-amine (4) \| acs.jme...) Show SMILES Nc1ncnc2[nH]c(nc12)C(F)(F)F Show InChI	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	Article PubMed	7.60E+3	n/a	6.20E+3	n/a	n/a	n/a	n/a	7.5	n/a
University of Illinois at Chicago					Assay Description done in a single pass in black 384-well plates (Matrix Technologies). The SARS-PLpro enzyme (20 nM final concentration) was prepared in an assay buff...				ACS Chem Biol 10: 1456-65 (2015) Article DOI: 10.1021/cb500917m BindingDB Entry DOI: 10.7270/Q2086426
University of Illinois at Chicago					More data for this Ligand-Target Pair
Replicase polyprotein 1ab [1541-1855] (Human SARS coronavirus (SARS-CoV))	BDBM154573 (8-(trifluoromethyl)-9H-purin-6-amine (4) \| acs.jme...) Show SMILES Nc1ncnc2[nH]c(nc12)C(F)(F)F Show InChI	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	Article PubMed	1.15E+4	n/a	1.09E+4	n/a	n/a	n/a	n/a	7.5	n/a
University of Illinois at Chicago					Assay Description done in a single pass in black 384-well plates (Matrix Technologies). The SARS-PLpro enzyme (20 nM final concentration) was prepared in an assay buff...				ACS Chem Biol 10: 1456-65 (2015) Article DOI: 10.1021/cb500917m BindingDB Entry DOI: 10.7270/Q2086426
University of Illinois at Chicago					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (Human SARS coronavirus (SARS-CoV) (Severe acute re...)	BDBM154573 (8-(trifluoromethyl)-9H-purin-6-amine (4) \| acs.jme...) Show SMILES Nc1ncnc2[nH]c(nc12)C(F)(F)F Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.39E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Bonn					Assay Description This is a review article.				J Med Chem 59: 6595-628 (2016) Article DOI: 10.1021/acs.jmedchem.5b01461 BindingDB Entry DOI: 10.7270/Q2PK0JH1
University of Bonn					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (Human SARS coronavirus (SARS-CoV) (Severe acute re...)	BDBM154573 (8-(trifluoromethyl)-9H-purin-6-amine (4) \| acs.jme...) Show SMILES Nc1ncnc2[nH]c(nc12)C(F)(F)F Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.39E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Illinois at Chicago Curated by ChEMBL					Assay Description Inhibition of SARS coronavirus 3C-like protease using 5-FAM-TSATLQSGFRK(QXL520)-NH2 as substrate				Bioorg Med Chem 22: 167-77 (2014) Article DOI: 10.1016/j.bmc.2013.11.041 BindingDB Entry DOI: 10.7270/Q2G73HPP
University of Illinois at Chicago Curated by ChEMBL					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (Human SARS coronavirus (SARS-CoV) (Severe acute re...)	BDBM154573 (8-(trifluoromethyl)-9H-purin-6-amine (4) \| acs.jme...) Show SMILES Nc1ncnc2[nH]c(nc12)C(F)(F)F Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.39E+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
TBA					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (Human SARS coronavirus (SARS-CoV) (Severe acute re...)	BDBM154573 (8-(trifluoromethyl)-9H-purin-6-amine (4) \| acs.jme...) Show SMILES Nc1ncnc2[nH]c(nc12)C(F)(F)F Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.04E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Illinois at Chicago Curated by ChEMBL					Assay Description Inhibition of SARS coronavirus 3C-like protease using 5-FAM-TSATLQSGFRK(QXL520)-NH2 as substrate preincubated for 5 mins followed by substrate additi...				Bioorg Med Chem 22: 167-77 (2014) Article DOI: 10.1016/j.bmc.2013.11.041 BindingDB Entry DOI: 10.7270/Q2G73HPP
University of Illinois at Chicago Curated by ChEMBL					More data for this Ligand-Target Pair
Genome polyprotein (Hepatitis C Virus (Virus))	BDBM154573 (8-(trifluoromethyl)-9H-purin-6-amine (4) \| acs.jme...) Show SMILES Nc1ncnc2[nH]c(nc12)C(F)(F)F Show InChI	PDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	Article PubMed	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a	7.5	n/a
University of Illinois at Chicago					Assay Description The fluorogenic substrate used in this study was ubiquitin-AMC (Boston Biochem). All assays were performed in 384-well black plates (Corning) in a to...				ACS Chem Biol 10: 1456-65 (2015) Article DOI: 10.1021/cb500917m BindingDB Entry DOI: 10.7270/Q2086426
University of Illinois at Chicago					More data for this Ligand-Target Pair
Dihydroorotase (Bacillus anthracis (Firmicute))	BDBM154573 (8-(trifluoromethyl)-9H-purin-6-amine (4) \| acs.jme...) Show SMILES Nc1ncnc2[nH]c(nc12)C(F)(F)F Show InChI	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	Article PubMed	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a	7.5	n/a
University of Illinois at Chicago					Assay Description The fluorogenic substrate used in this study was ubiquitin-AMC (Boston Biochem). All assays were performed in 384-well black plates (Corning) in a to...				ACS Chem Biol 10: 1456-65 (2015) Article DOI: 10.1021/cb500917m BindingDB Entry DOI: 10.7270/Q2086426
University of Illinois at Chicago					More data for this Ligand-Target Pair
Tyrosine-protein kinase ABL1 (Homo sapiens (Human))	BDBM154573 (8-(trifluoromethyl)-9H-purin-6-amine (4) \| acs.jme...) Show SMILES Nc1ncnc2[nH]c(nc12)C(F)(F)F Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	Article PubMed	n/a	n/a	3.80E+5	n/a	n/a	n/a	n/a	n/a	n/a
Chemical Biology and Therapeutics, Novartis Institutes for Biomedical Research, 4002 Basel, Switzerland. Curated by ChEMBL					Assay Description Inhibition of catalytic site of N-terminal His6-tagged ABL (83 to 534 residues) (unknown origin) expressed in Escherichia coli co-expressing Protein ...				ACS Med Chem Lett 8: 632-635 (2017) Article DOI: 10.1021/acsmedchemlett.7b00084 BindingDB Entry DOI: 10.7270/Q2RB772B
					More data for this Ligand-Target Pair
ORF1a (Middle East respiratory syndrome coronavirus (Viru...)	BDBM154573 (8-(trifluoromethyl)-9H-purin-6-amine (4) \| acs.jme...) Show SMILES Nc1ncnc2[nH]c(nc12)C(F)(F)F Show InChI	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	1.84E+4	n/a	n/a	n/a	7.4	n/a
University of Illinois at Chicago					Assay Description Each PLpro enzyme was immobilized on a CM5 sensor chip using standard aminecoupling with running buffer HBS-P (10 mM HEPES, 150 mM NaCl, 0.05% surfac...				ACS Chem Biol 10: 1456-65 (2015) Article DOI: 10.1021/cb500917m BindingDB Entry DOI: 10.7270/Q2086426
University of Illinois at Chicago					More data for this Ligand-Target Pair
Replicase polyprotein 1ab [1541-1855] (Human SARS coronavirus (SARS-CoV))	BDBM154573 (8-(trifluoromethyl)-9H-purin-6-amine (4) \| acs.jme...) Show SMILES Nc1ncnc2[nH]c(nc12)C(F)(F)F Show InChI	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	2.63E+4	n/a	n/a	n/a	7.4	n/a
University of Illinois at Chicago					Assay Description Each PLpro enzyme was immobilized on a CM5 sensor chip using standard aminecoupling with running buffer HBS-P (10 mM HEPES, 150 mM NaCl, 0.05% surfac...				ACS Chem Biol 10: 1456-65 (2015) Article DOI: 10.1021/cb500917m BindingDB Entry DOI: 10.7270/Q2086426
University of Illinois at Chicago					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (Human SARS coronavirus (SARS-CoV) (Severe acute re...)	BDBM154573 (8-(trifluoromethyl)-9H-purin-6-amine (4) \| acs.jme...) Show SMILES Nc1ncnc2[nH]c(nc12)C(F)(F)F Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	Article PubMed	1.11E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Illinois at Chicago Curated by ChEMBL					Assay Description Mixed-type inhibition of SARS coronavirus 3C-like protease using 5-FAM-TSATLQSGFRK(QXL520)-NH2 as substrate assessed as enzyme-substrate-inhibitor co...				Bioorg Med Chem 22: 167-77 (2014) Article DOI: 10.1016/j.bmc.2013.11.041 BindingDB Entry DOI: 10.7270/Q2G73HPP
University of Illinois at Chicago Curated by ChEMBL					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (Human SARS coronavirus (SARS-CoV) (Severe acute re...)	BDBM154573 (8-(trifluoromethyl)-9H-purin-6-amine (4) \| acs.jme...) Show SMILES Nc1ncnc2[nH]c(nc12)C(F)(F)F Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	Article PubMed	1.11E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Illinois at Chicago Curated by ChEMBL					Assay Description Mixed-type inhibition of SARS coronavirus 3C-like protease using 5-FAM-TSATLQSGFRK(QXL520)-NH2 as substrate assessed as enzyme-inhibitor complex by D...				Bioorg Med Chem 22: 167-77 (2014) Article DOI: 10.1016/j.bmc.2013.11.041 BindingDB Entry DOI: 10.7270/Q2G73HPP
University of Illinois at Chicago Curated by ChEMBL					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (Human SARS coronavirus (SARS-CoV) (Severe acute re...)	BDBM154573 (8-(trifluoromethyl)-9H-purin-6-amine (4) \| acs.jme...) Show SMILES Nc1ncnc2[nH]c(nc12)C(F)(F)F Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	2.13E+4	n/a	n/a	n/a	n/a	n/a
University of Illinois at Chicago Curated by ChEMBL					Assay Description Binding affinity to SARS coronavirus 3C-like protease using 5-FAM-TSATLQSGFRK(QXL520)-NH2 as substrate by SPR analysis				Bioorg Med Chem 22: 167-77 (2014) Article DOI: 10.1016/j.bmc.2013.11.041 BindingDB Entry DOI: 10.7270/Q2G73HPP
University of Illinois at Chicago Curated by ChEMBL					More data for this Ligand-Target Pair