Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 429.3 BDBM50545175

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 10 hits in this display   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kJ/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Beta-secretase 1 (Homo sapiens (Human))	BDBM50545175 (CHEMBL4643511) Show SMILES NC1=N[C@@](CF)(CCC1(F)F)c1cc(NC(=O)c2cnc(OCF)cn2)ccc1F |r,t:1| Show InChI InChI=1S/C18H16F5N5O2/c19-8-17(3-4-18(22,23)16(24)28-17)11-5-10(1-2-12(11)21)27-15(29)13-6-26-14(7-25-13)30-9-20/h1-2,5-7H,3-4,8-9H2,(H2,24,28)(H,27,29)/t17-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	8.90	n/a	n/a	n/a	n/a	n/a	n/a
Janssen Research & Development Curated by ChEMBL					Assay Description Inhibition of BACE1 (unknown origin)				Bioorg Med Chem Lett 30: (2020) Article DOI: 10.1016/j.bmcl.2020.126999 BindingDB Entry DOI: 10.7270/Q2W95DRH
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50545175 (CHEMBL4643511) Show SMILES NC1=N[C@@](CF)(CCC1(F)F)c1cc(NC(=O)c2cnc(OCF)cn2)ccc1F |r,t:1| Show InChI InChI=1S/C18H16F5N5O2/c19-8-17(3-4-18(22,23)16(24)28-17)11-5-10(1-2-12(11)21)27-15(29)13-6-26-14(7-25-13)30-9-20/h1-2,5-7H,3-4,8-9H2,(H2,24,28)(H,27,29)/t17-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	93	n/a	n/a	n/a	n/a	n/a	n/a
Janssen Research & Development Curated by ChEMBL					Assay Description Inhibition of BACE1 (unknown origin) assessed as reduction in Abeta42 level by cell based assay				Bioorg Med Chem Lett 30: (2020) Article DOI: 10.1016/j.bmcl.2020.126999 BindingDB Entry DOI: 10.7270/Q2W95DRH
					More data for this Ligand-Target Pair
Beta-secretase 2 (Homo sapiens (Human))	BDBM50545175 (CHEMBL4643511) Show SMILES NC1=N[C@@](CF)(CCC1(F)F)c1cc(NC(=O)c2cnc(OCF)cn2)ccc1F |r,t:1| Show InChI InChI=1S/C18H16F5N5O2/c19-8-17(3-4-18(22,23)16(24)28-17)11-5-10(1-2-12(11)21)27-15(29)13-6-26-14(7-25-13)30-9-20/h1-2,5-7H,3-4,8-9H2,(H2,24,28)(H,27,29)/t17-/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	138	n/a	n/a	n/a	n/a	n/a	n/a
Janssen Research & Development Curated by ChEMBL					Assay Description Inhibition of BACE2 (unknown origin)				Bioorg Med Chem Lett 30: (2020) Article DOI: 10.1016/j.bmcl.2020.126999 BindingDB Entry DOI: 10.7270/Q2W95DRH
					More data for this Ligand-Target Pair
Cytochrome P450 2C8 (Homo sapiens (Human))	BDBM50545175 (CHEMBL4643511) Show SMILES NC1=N[C@@](CF)(CCC1(F)F)c1cc(NC(=O)c2cnc(OCF)cn2)ccc1F |r,t:1| Show InChI InChI=1S/C18H16F5N5O2/c19-8-17(3-4-18(22,23)16(24)28-17)11-5-10(1-2-12(11)21)27-15(29)13-6-26-14(7-25-13)30-9-20/h1-2,5-7H,3-4,8-9H2,(H2,24,28)(H,27,29)/t17-/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Janssen Research & Development Curated by ChEMBL					Assay Description Inhibition of CYP2C8 (unknown origin)				Bioorg Med Chem Lett 30: (2020) Article DOI: 10.1016/j.bmcl.2020.126999 BindingDB Entry DOI: 10.7270/Q2W95DRH
					More data for this Ligand-Target Pair
Cytochrome P450 2C9 (Homo sapiens (Human))	BDBM50545175 (CHEMBL4643511) Show SMILES NC1=N[C@@](CF)(CCC1(F)F)c1cc(NC(=O)c2cnc(OCF)cn2)ccc1F |r,t:1| Show InChI InChI=1S/C18H16F5N5O2/c19-8-17(3-4-18(22,23)16(24)28-17)11-5-10(1-2-12(11)21)27-15(29)13-6-26-14(7-25-13)30-9-20/h1-2,5-7H,3-4,8-9H2,(H2,24,28)(H,27,29)/t17-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Janssen Research & Development Curated by ChEMBL					Assay Description Inhibition of CYP2C9 (unknown origin)				Bioorg Med Chem Lett 30: (2020) Article DOI: 10.1016/j.bmcl.2020.126999 BindingDB Entry DOI: 10.7270/Q2W95DRH
					More data for this Ligand-Target Pair
Cytochrome P450 2C19 (Homo sapiens (Human))	BDBM50545175 (CHEMBL4643511) Show SMILES NC1=N[C@@](CF)(CCC1(F)F)c1cc(NC(=O)c2cnc(OCF)cn2)ccc1F |r,t:1| Show InChI InChI=1S/C18H16F5N5O2/c19-8-17(3-4-18(22,23)16(24)28-17)11-5-10(1-2-12(11)21)27-15(29)13-6-26-14(7-25-13)30-9-20/h1-2,5-7H,3-4,8-9H2,(H2,24,28)(H,27,29)/t17-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Janssen Research & Development Curated by ChEMBL					Assay Description Inhibition of CYP2C19 (unknown origin)				Bioorg Med Chem Lett 30: (2020) Article DOI: 10.1016/j.bmcl.2020.126999 BindingDB Entry DOI: 10.7270/Q2W95DRH
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50545175 (CHEMBL4643511) Show SMILES NC1=N[C@@](CF)(CCC1(F)F)c1cc(NC(=O)c2cnc(OCF)cn2)ccc1F |r,t:1| Show InChI InChI=1S/C18H16F5N5O2/c19-8-17(3-4-18(22,23)16(24)28-17)11-5-10(1-2-12(11)21)27-15(29)13-6-26-14(7-25-13)30-9-20/h1-2,5-7H,3-4,8-9H2,(H2,24,28)(H,27,29)/t17-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Janssen Research & Development Curated by ChEMBL					Assay Description Inhibition of CYP3A4 (unknown origin)				Bioorg Med Chem Lett 30: (2020) Article DOI: 10.1016/j.bmcl.2020.126999 BindingDB Entry DOI: 10.7270/Q2W95DRH
					More data for this Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM50545175 (CHEMBL4643511) Show SMILES NC1=N[C@@](CF)(CCC1(F)F)c1cc(NC(=O)c2cnc(OCF)cn2)ccc1F |r,t:1| Show InChI InChI=1S/C18H16F5N5O2/c19-8-17(3-4-18(22,23)16(24)28-17)11-5-10(1-2-12(11)21)27-15(29)13-6-26-14(7-25-13)30-9-20/h1-2,5-7H,3-4,8-9H2,(H2,24,28)(H,27,29)/t17-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Janssen Research & Development Curated by ChEMBL					Assay Description Inhibition of human ERG				Bioorg Med Chem Lett 30: (2020) Article DOI: 10.1016/j.bmcl.2020.126999 BindingDB Entry DOI: 10.7270/Q2W95DRH
					More data for this Ligand-Target Pair
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50545175 (CHEMBL4643511) Show SMILES NC1=N[C@@](CF)(CCC1(F)F)c1cc(NC(=O)c2cnc(OCF)cn2)ccc1F |r,t:1| Show InChI InChI=1S/C18H16F5N5O2/c19-8-17(3-4-18(22,23)16(24)28-17)11-5-10(1-2-12(11)21)27-15(29)13-6-26-14(7-25-13)30-9-20/h1-2,5-7H,3-4,8-9H2,(H2,24,28)(H,27,29)/t17-/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Janssen Research & Development Curated by ChEMBL					Assay Description Inhibition of CYP2D6 (unknown origin)				Bioorg Med Chem Lett 30: (2020) Article DOI: 10.1016/j.bmcl.2020.126999 BindingDB Entry DOI: 10.7270/Q2W95DRH
					More data for this Ligand-Target Pair
Cytochrome P450 1A2 (Homo sapiens (Human))	BDBM50545175 (CHEMBL4643511) Show SMILES NC1=N[C@@](CF)(CCC1(F)F)c1cc(NC(=O)c2cnc(OCF)cn2)ccc1F |r,t:1| Show InChI InChI=1S/C18H16F5N5O2/c19-8-17(3-4-18(22,23)16(24)28-17)11-5-10(1-2-12(11)21)27-15(29)13-6-26-14(7-25-13)30-9-20/h1-2,5-7H,3-4,8-9H2,(H2,24,28)(H,27,29)/t17-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Janssen Research & Development Curated by ChEMBL					Assay Description Inhibition of CYP1A2 (unknown origin)				Bioorg Med Chem Lett 30: (2020) Article DOI: 10.1016/j.bmcl.2020.126999 BindingDB Entry DOI: 10.7270/Q2W95DRH
					More data for this Ligand-Target Pair