BindingDB PrimarySearch

null

SMILES: CCS(=O)(=O)[C@]1(C)CC[C@](CF)(N=C1N)c1cc(NC(=O)c2cc3OC(F)(F)Oc3cn2)ccc1F

InChI Key:

PDB links: 1 PDB ID matches this monomer.

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 17 hits for monomerid = 50579806
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
Beta-secretase 1 (Homo sapiens (Human))	BDBM50579806 (CHEMBL5092328) Show SMILES Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	Article PubMed	0.210	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Displacement of [3H]-JNJ962 from BACE1 (unknown origin) expressed in HEK293 cell membrane assessed as inhibition constant by scintillation counting a...				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00935 BindingDB Entry DOI: 10.7270/Q2V69PFZ
TBA					More data for this Ligand-Target Pair
Beta-secretase 2 (Homo sapiens (Human))	BDBM50579806 (CHEMBL5092328) Show SMILES Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	Article PubMed	50	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Displacement of [3H]-JNJ962 from BACE2 (unknown origin) expressed in HEK293 cell membrane assessed as inhibition constant by scintillation counting a...				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00935 BindingDB Entry DOI: 10.7270/Q2V69PFZ
TBA					More data for this Ligand-Target Pair
Sodium-dependent serotonin transporter (Homo sapiens (Human))	BDBM50579806 (CHEMBL5092328) Show SMILES Show InChI	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	Article PubMed	1.10E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Displacement of [3H]-imipramine from recombinant human 5-HT transporter after 60 mins by scintillation counting analysis				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00935 BindingDB Entry DOI: 10.7270/Q2V69PFZ
TBA					More data for this Ligand-Target Pair
Substance-K receptor (Homo sapiens (Human))	BDBM50579806 (CHEMBL5092328) Show SMILES Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	Article PubMed	1.20E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Displacement of [125I]NKA from human recombinant NK2 receptor after 60 mins by scintillation counting analysis				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00935 BindingDB Entry DOI: 10.7270/Q2V69PFZ
TBA					More data for this Ligand-Target Pair
Muscarinic acetylcholine receptor M1 (Homo sapiens (Human))	BDBM50579806 (CHEMBL5092328) Show SMILES Show InChI	UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	Article PubMed	7.20E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Displacement of [3H]-pirenzepine from human recombinant muscarinic 1 receptor after 60 mins by scintillation counting analysis				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00935 BindingDB Entry DOI: 10.7270/Q2V69PFZ
TBA					More data for this Ligand-Target Pair
Adenosine receptor A1 (Homo sapiens (Human))	BDBM50579806 (CHEMBL5092328) Show SMILES Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	Article PubMed	7.40E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Displacement of [3H]-CCPA from human recombinant adenosine A1 receptor after 60 mins by scintillation counting analysis				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00935 BindingDB Entry DOI: 10.7270/Q2V69PFZ
TBA					More data for this Ligand-Target Pair
Muscarinic acetylcholine receptor M2 (Homo sapiens (Human))	BDBM50579806 (CHEMBL5092328) Show SMILES Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	Article PubMed	8.20E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Displacement of [3H]-AF-DX 384 from human recombinant muscarinic 2 receptor after 60 mins by scintillation counting analysis				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00935 BindingDB Entry DOI: 10.7270/Q2V69PFZ
TBA					More data for this Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM50579806 (CHEMBL5092328) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of human ERG				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00935 BindingDB Entry DOI: 10.7270/Q2V69PFZ
TBA					More data for this Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM50579806 (CHEMBL5092328) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	8.30E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of human ERG expressed in CHO cells by patch-clamp assay				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00935 BindingDB Entry DOI: 10.7270/Q2V69PFZ
TBA					More data for this Ligand-Target Pair
Cytochrome P450 2C19 (Homo sapiens)	BDBM50579806 (CHEMBL5092328) Show SMILES Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	1.95E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Reversible inhibition of human CYP2C19				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00935 BindingDB Entry DOI: 10.7270/Q2V69PFZ
TBA					More data for this Ligand-Target Pair
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50579806 (CHEMBL5092328) Show SMILES Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	800	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Reversible inhibition of human CYP2D6				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00935 BindingDB Entry DOI: 10.7270/Q2V69PFZ
TBA					More data for this Ligand-Target Pair
Cytochrome P450 1A2 (Homo sapiens (Human))	BDBM50579806 (CHEMBL5092328) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	1.48E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Reversible inhibition of human CYP1A2				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00935 BindingDB Entry DOI: 10.7270/Q2V69PFZ
TBA					More data for this Ligand-Target Pair
Cathepsin D (Homo sapiens (Human))	BDBM50579806 (CHEMBL5092328) Show SMILES Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of human cathepsin D incubated for 3.5 hrs by fluorescence assay				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00935 BindingDB Entry DOI: 10.7270/Q2V69PFZ
TBA					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50579806 (CHEMBL5092328) Show SMILES Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	5.10	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of BACE1 in human SNKBE2 cells expressing wild type APP695 assessed as reduction in amyloid beta 42 secretion incubated for 18 hrs by sand...				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00935 BindingDB Entry DOI: 10.7270/Q2V69PFZ
TBA					More data for this Ligand-Target Pair
Beta-secretase 2 (Mus musculus (Mouse))	BDBM50579806 (CHEMBL5092328) Show SMILES Show InChI	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	309	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of BACE2 in mouse MIN6 cells expressing TMEM27 assessed as reduction in TMEM27 secretion incubated for 24 hrs by MSD electrochemiluminesce...				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00935 BindingDB Entry DOI: 10.7270/Q2V69PFZ
TBA					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50579806 (CHEMBL5092328) Show SMILES Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	2.70	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of BACE1 (1 to 454 residues) (unknown origin) using APP harboring Swedish Lys-Met/Asn-Leu mutant-derived peptide as substrate by FRET assa...				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00935 BindingDB Entry DOI: 10.7270/Q2V69PFZ
TBA					More data for this Ligand-Target Pair
Beta-secretase 2 (Homo sapiens (Human))	BDBM50579806 (CHEMBL5092328) Show SMILES Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	195	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of BACE2 (unknown origin) using APP harboring Swedish Lys-Met/Asn-Leu mutant-derived peptide as substrate incubated for 2 hrs by FRET assa...				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00935 BindingDB Entry DOI: 10.7270/Q2V69PFZ
TBA					More data for this Ligand-Target Pair