Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 390.2 BDBM116227

Wt: 390.2 BDBM116228

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

Found 14 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
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H] (Homo sapiens (Human))	BDBM116227 (US10035794, Example 1 | US10683287, Example 1 | US...) Show SMILES C[C@]1(COCC(N)=N1)c1cccc(NC(=O)c2ccc(Br)cn2)n1 |r,c:6| Show InChI InChI=1S/C16H16BrN5O2/c1-16(9-24-8-13(18)22-16)12-3-2-4-14(20-12)21-15(23)11-6-5-10(17)7-19-11/h2-7H,8-9H2,1H3,(H2,18,22)(H,20,21,23)/t16-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	41	n/a	n/a	n/a	n/a	n/a	n/a
Novartis AG US Patent					Assay Description Chinese hamster ovary cells are transfected with the human gene for amyloid precursor protein. The cells are plated at a density of 8000 cells/well i...				US Patent US10035794 (2018) BindingDB Entry DOI: 10.7270/Q2RB76M3
					More data for this Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H] (Homo sapiens (Human))	BDBM116228 (US10035794, Example 2 | US10683287, Example 2 | US...) Show SMILES CC1(COCC(N)=N1)c1cccc(NC(=O)c2ccc(Br)cn2)n1 |c:6| Show InChI InChI=1S/C16H16BrN5O2/c1-16(9-24-8-13(18)22-16)12-3-2-4-14(20-12)21-15(23)11-6-5-10(17)7-19-11/h2-7H,8-9H2,1H3,(H2,18,22)(H,20,21,23)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	58	n/a	n/a	n/a	n/a	n/a	n/a
Novartis AG US Patent					Assay Description Chinese hamster ovary cells are transfected with the human gene for amyloid precursor protein. The cells are plated at a density of 8000 cells/well i...				US Patent US10035794 (2018) BindingDB Entry DOI: 10.7270/Q2RB76M3
					More data for this Ligand-Target Pair
Beta-secretase 2 (Homo sapiens (Human))	BDBM116227 (US10035794, Example 1 | US10683287, Example 1 | US...) Show SMILES C[C@]1(COCC(N)=N1)c1cccc(NC(=O)c2ccc(Br)cn2)n1 |r,c:6| Show InChI InChI=1S/C16H16BrN5O2/c1-16(9-24-8-13(18)22-16)12-3-2-4-14(20-12)21-15(23)11-6-5-10(17)7-19-11/h2-7H,8-9H2,1H3,(H2,18,22)(H,20,21,23)/t16-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	260	n/a	n/a	n/a	n/a	4.5	25
Novartis AG US Patent					Assay Description Recombinant BACE-2 (extracellular domain, expressed in baculovirus and purified using standard methods) at 0.1 to 10 nM concentrations is incubated w...				US Patent US8637508 (2014) BindingDB Entry DOI: 10.7270/Q2JD4VFD
					More data for this Ligand-Target Pair
Beta-secretase 2 (Homo sapiens (Human))	BDBM116227 (US10035794, Example 1 | US10683287, Example 1 | US...) Show SMILES C[C@]1(COCC(N)=N1)c1cccc(NC(=O)c2ccc(Br)cn2)n1 |r,c:6| Show InChI InChI=1S/C16H16BrN5O2/c1-16(9-24-8-13(18)22-16)12-3-2-4-14(20-12)21-15(23)11-6-5-10(17)7-19-11/h2-7H,8-9H2,1H3,(H2,18,22)(H,20,21,23)/t16-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	260	n/a	n/a	n/a	n/a	4.5	25
Novartis AG US Patent					Assay Description Recombinant BACE-2 (extracellular domain, expressed in baculovirus and purified using standard methods) at 0.1 to 10 nM concentrations is incubated w...				US Patent US10035794 (2018) BindingDB Entry DOI: 10.7270/Q2RB76M3
					More data for this Ligand-Target Pair
Beta-secretase 2 (Homo sapiens (Human))	BDBM116227 (US10035794, Example 1 | US10683287, Example 1 | US...) Show SMILES C[C@]1(COCC(N)=N1)c1cccc(NC(=O)c2ccc(Br)cn2)n1 |r,c:6| Show InChI InChI=1S/C16H16BrN5O2/c1-16(9-24-8-13(18)22-16)12-3-2-4-14(20-12)21-15(23)11-6-5-10(17)7-19-11/h2-7H,8-9H2,1H3,(H2,18,22)(H,20,21,23)/t16-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	260	n/a	n/a	n/a	n/a	n/a	n/a
Novartis AG US Patent					Assay Description Recombinant BACE-2 (extracellular domain, expressed in baculovirus and purified using standard methods) at 0.1 to 10 nM concentrations is incubated w...				US Patent US10683287 (2020) BindingDB Entry DOI: 10.7270/Q2DZ0CCG
					More data for this Ligand-Target Pair
Beta-secretase 2 (Homo sapiens (Human))	BDBM116228 (US10035794, Example 2 | US10683287, Example 2 | US...) Show SMILES CC1(COCC(N)=N1)c1cccc(NC(=O)c2ccc(Br)cn2)n1 |c:6| Show InChI InChI=1S/C16H16BrN5O2/c1-16(9-24-8-13(18)22-16)12-3-2-4-14(20-12)21-15(23)11-6-5-10(17)7-19-11/h2-7H,8-9H2,1H3,(H2,18,22)(H,20,21,23)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	360	n/a	n/a	n/a	n/a	4.5	25
Novartis AG US Patent					Assay Description Recombinant BACE-2 (extracellular domain, expressed in baculovirus and purified using standard methods) at 0.1 to 10 nM concentrations is incubated w...				US Patent US8637508 (2014) BindingDB Entry DOI: 10.7270/Q2JD4VFD
					More data for this Ligand-Target Pair
Beta-secretase 2 (Homo sapiens (Human))	BDBM116228 (US10035794, Example 2 | US10683287, Example 2 | US...) Show SMILES CC1(COCC(N)=N1)c1cccc(NC(=O)c2ccc(Br)cn2)n1 |c:6| Show InChI InChI=1S/C16H16BrN5O2/c1-16(9-24-8-13(18)22-16)12-3-2-4-14(20-12)21-15(23)11-6-5-10(17)7-19-11/h2-7H,8-9H2,1H3,(H2,18,22)(H,20,21,23)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	360	n/a	n/a	n/a	n/a	n/a	n/a
Novartis AG US Patent					Assay Description Recombinant BACE-2 (extracellular domain, expressed in baculovirus and purified using standard methods) at 0.1 to 10 nM concentrations is incubated w...				US Patent US10683287 (2020) BindingDB Entry DOI: 10.7270/Q2DZ0CCG
					More data for this Ligand-Target Pair
Beta-secretase 2 (Homo sapiens (Human))	BDBM116228 (US10035794, Example 2 | US10683287, Example 2 | US...) Show SMILES CC1(COCC(N)=N1)c1cccc(NC(=O)c2ccc(Br)cn2)n1 |c:6| Show InChI InChI=1S/C16H16BrN5O2/c1-16(9-24-8-13(18)22-16)12-3-2-4-14(20-12)21-15(23)11-6-5-10(17)7-19-11/h2-7H,8-9H2,1H3,(H2,18,22)(H,20,21,23)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	360	n/a	n/a	n/a	n/a	4.5	25
Novartis AG US Patent					Assay Description Recombinant BACE-2 (extracellular domain, expressed in baculovirus and purified using standard methods) at 0.1 to 10 nM concentrations is incubated w...				US Patent US10035794 (2018) BindingDB Entry DOI: 10.7270/Q2RB76M3
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM116227 (US10035794, Example 1 | US10683287, Example 1 | US...) Show SMILES C[C@]1(COCC(N)=N1)c1cccc(NC(=O)c2ccc(Br)cn2)n1 |r,c:6| Show InChI InChI=1S/C16H16BrN5O2/c1-16(9-24-8-13(18)22-16)12-3-2-4-14(20-12)21-15(23)11-6-5-10(17)7-19-11/h2-7H,8-9H2,1H3,(H2,18,22)(H,20,21,23)/t16-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	390	n/a	n/a	n/a	n/a	4.5	25
Novartis AG US Patent					Assay Description Recombinant BACE-1 (extracellular domain, expressed in baculovirus and purified using standard methods) at 0.1 to 10 nM concentrations is incubated w...				US Patent US8637508 (2014) BindingDB Entry DOI: 10.7270/Q2JD4VFD
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM116227 (US10035794, Example 1 | US10683287, Example 1 | US...) Show SMILES C[C@]1(COCC(N)=N1)c1cccc(NC(=O)c2ccc(Br)cn2)n1 |r,c:6| Show InChI InChI=1S/C16H16BrN5O2/c1-16(9-24-8-13(18)22-16)12-3-2-4-14(20-12)21-15(23)11-6-5-10(17)7-19-11/h2-7H,8-9H2,1H3,(H2,18,22)(H,20,21,23)/t16-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	390	n/a	n/a	n/a	n/a	4.5	25
Novartis AG US Patent					Assay Description Recombinant BACE-1 (extracellular domain, expressed in baculovirus and purified using standard methods) at 0.1 to 10 nM concentrations is incubated w...				US Patent US10035794 (2018) BindingDB Entry DOI: 10.7270/Q2RB76M3
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM116227 (US10035794, Example 1 | US10683287, Example 1 | US...) Show SMILES C[C@]1(COCC(N)=N1)c1cccc(NC(=O)c2ccc(Br)cn2)n1 |r,c:6| Show InChI InChI=1S/C16H16BrN5O2/c1-16(9-24-8-13(18)22-16)12-3-2-4-14(20-12)21-15(23)11-6-5-10(17)7-19-11/h2-7H,8-9H2,1H3,(H2,18,22)(H,20,21,23)/t16-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	390	n/a	n/a	n/a	n/a	n/a	n/a
Novartis AG US Patent					Assay Description Recombinant BACE-1 (extracellular domain, expressed in baculovirus and purified using standard methods) at 0.1 to 10 nM concentrations is incubated w...				US Patent US10683287 (2020) BindingDB Entry DOI: 10.7270/Q2DZ0CCG
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM116228 (US10035794, Example 2 | US10683287, Example 2 | US...) Show SMILES CC1(COCC(N)=N1)c1cccc(NC(=O)c2ccc(Br)cn2)n1 |c:6| Show InChI InChI=1S/C16H16BrN5O2/c1-16(9-24-8-13(18)22-16)12-3-2-4-14(20-12)21-15(23)11-6-5-10(17)7-19-11/h2-7H,8-9H2,1H3,(H2,18,22)(H,20,21,23)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	790	n/a	n/a	n/a	n/a	n/a	n/a
Novartis AG US Patent					Assay Description Recombinant BACE-1 (extracellular domain, expressed in baculovirus and purified using standard methods) at 0.1 to 10 nM concentrations is incubated w...				US Patent US10683287 (2020) BindingDB Entry DOI: 10.7270/Q2DZ0CCG
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM116228 (US10035794, Example 2 | US10683287, Example 2 | US...) Show SMILES CC1(COCC(N)=N1)c1cccc(NC(=O)c2ccc(Br)cn2)n1 |c:6| Show InChI InChI=1S/C16H16BrN5O2/c1-16(9-24-8-13(18)22-16)12-3-2-4-14(20-12)21-15(23)11-6-5-10(17)7-19-11/h2-7H,8-9H2,1H3,(H2,18,22)(H,20,21,23)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	790	n/a	n/a	n/a	n/a	4.5	25
Novartis AG US Patent					Assay Description Recombinant BACE-1 (extracellular domain, expressed in baculovirus and purified using standard methods) at 0.1 to 10 nM concentrations is incubated w...				US Patent US10035794 (2018) BindingDB Entry DOI: 10.7270/Q2RB76M3
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM116228 (US10035794, Example 2 | US10683287, Example 2 | US...) Show SMILES CC1(COCC(N)=N1)c1cccc(NC(=O)c2ccc(Br)cn2)n1 |c:6| Show InChI InChI=1S/C16H16BrN5O2/c1-16(9-24-8-13(18)22-16)12-3-2-4-14(20-12)21-15(23)11-6-5-10(17)7-19-11/h2-7H,8-9H2,1H3,(H2,18,22)(H,20,21,23)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	790	n/a	n/a	n/a	n/a	4.5	25
Novartis AG US Patent					Assay Description Recombinant BACE-1 (extracellular domain, expressed in baculovirus and purified using standard methods) at 0.1 to 10 nM concentrations is incubated w...				US Patent US8637508 (2014) BindingDB Entry DOI: 10.7270/Q2JD4VFD
					More data for this Ligand-Target Pair