Compile Data Set for Download or QSAR

Found 10 hits Enz. Inhib. hit(s) with Target = 'Sortilin' and Ligand = 'BDBM50445054'   

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
Sortilin (Mouse)	BDBM50445054 (CHEMBL3098745 | US10195186, Example 1 | US9682967,...) Show SMILES Cc1cccc(NC(=O)c2ccc(cc2C(O)=O)C(F)(F)F)n1 Show InChI InChI=1S/C15H11F3N2O3/c1-8-3-2-4-12(19-8)20-13(21)10-6-5-9(15(16,17)18)7-11(10)14(22)23/h2-7H,1H3,(H,22,23)(H,19,20,21)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	PDB US Patent	210	n/a	220	n/a	n/a	n/a	n/a	7.4	n/a
H. Lundbeck A/S US Patent					Assay Description The Sortilin assay was performed in total volume of 40 ul in 50 mM HEPES pH 7.4 assay buffer containing 100 mM NaCl, 2.0 mM CaCl2, 0.1% BSA and 0.1% ...				US Patent US9682967 (2017) BindingDB Entry DOI: 10.7270/Q22805SC
					More data for this Ligand-Target Pair				3D Structure (crystal)
Sortilin (Mouse)	BDBM50445054 (CHEMBL3098745 | US10195186, Example 1 | US9682967,...) Show SMILES Cc1cccc(NC(=O)c2ccc(cc2C(O)=O)C(F)(F)F)n1 Show InChI InChI=1S/C15H11F3N2O3/c1-8-3-2-4-12(19-8)20-13(21)10-6-5-9(15(16,17)18)7-11(10)14(22)23/h2-7H,1H3,(H,22,23)(H,19,20,21)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	PDB US Patent	210	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
H. Lundbeck A/S US Patent					Assay Description The Sortilin assay was performed in total volume of 40 μl in 50 mM HEPES pH 7.4 assay buffer containing 100 mM NaCl, 2.0 mM CaCl2, 0.1% BSA and ...				US Patent US10195186 (2019) BindingDB Entry DOI: 10.7270/Q2474CZW
					More data for this Ligand-Target Pair				3D Structure (crystal)
Sortilin (Homo sapiens (Human))	BDBM50445054 (CHEMBL3098745 | US10195186, Example 1 | US9682967,...) Show SMILES Cc1cccc(NC(=O)c2ccc(cc2C(O)=O)C(F)(F)F)n1 Show InChI InChI=1S/C15H11F3N2O3/c1-8-3-2-4-12(19-8)20-13(21)10-6-5-9(15(16,17)18)7-11(10)14(22)23/h2-7H,1H3,(H,22,23)(H,19,20,21)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	PDB US Patent	429	n/a	450	n/a	n/a	n/a	n/a	7.4	n/a
H. Lundbeck A/S US Patent					Assay Description The Sortilin assay was performed in total volume of 40 ul in 50 mM HEPES pH 7.4 assay buffer containing 100 mM NaCl, 2.0 mM CaCl2, 0.1% BSA and 0.1% ...				US Patent US9682967 (2017) BindingDB Entry DOI: 10.7270/Q22805SC
					More data for this Ligand-Target Pair				3D Structure (crystal)
Sortilin (Homo sapiens (Human))	BDBM50445054 (CHEMBL3098745 | US10195186, Example 1 | US9682967,...) Show SMILES Cc1cccc(NC(=O)c2ccc(cc2C(O)=O)C(F)(F)F)n1 Show InChI InChI=1S/C15H11F3N2O3/c1-8-3-2-4-12(19-8)20-13(21)10-6-5-9(15(16,17)18)7-11(10)14(22)23/h2-7H,1H3,(H,22,23)(H,19,20,21)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	PDB US Patent	429	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
H. Lundbeck A/S US Patent					Assay Description The Sortilin assay was performed in total volume of 40 ul in 50 mM HEPES pH 7.4 assay buffer containing 100 mM NaCl, 2.0 mM CaCl2, 0.1% BSA and 0.1% ...				US Patent US10195186 (2019) BindingDB Entry DOI: 10.7270/Q2474CZW
					More data for this Ligand-Target Pair				3D Structure (crystal)
Sortilin (Mouse)	BDBM50445054 (CHEMBL3098745 | US10195186, Example 1 | US9682967,...) Show SMILES Cc1cccc(NC(=O)c2ccc(cc2C(O)=O)C(F)(F)F)n1 Show InChI InChI=1S/C15H11F3N2O3/c1-8-3-2-4-12(19-8)20-13(21)10-6-5-9(15(16,17)18)7-11(10)14(22)23/h2-7H,1H3,(H,22,23)(H,19,20,21)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	PDB US Patent	n/a	n/a	220	n/a	n/a	n/a	n/a	n/a	n/a
H. Lundbeck A/S US Patent					Assay Description The Sortilin assay was performed in total volume of 40 μl in 50 mM HEPES pH 7.4 assay buffer containing 100 mM NaCl, 2.0 mM CaCl2, 0.1% BSA and ...				US Patent US10195186 (2019) BindingDB Entry DOI: 10.7270/Q2474CZW
					More data for this Ligand-Target Pair				3D Structure (crystal)
Sortilin (Homo sapiens (Human))	BDBM50445054 (CHEMBL3098745 | US10195186, Example 1 | US9682967,...) Show SMILES Cc1cccc(NC(=O)c2ccc(cc2C(O)=O)C(F)(F)F)n1 Show InChI InChI=1S/C15H11F3N2O3/c1-8-3-2-4-12(19-8)20-13(21)10-6-5-9(15(16,17)18)7-11(10)14(22)23/h2-7H,1H3,(H,22,23)(H,19,20,21)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	PDB US Patent	n/a	n/a	260	n/a	n/a	n/a	n/a	n/a	n/a
H. Lundbeck A/S US Patent					Assay Description The pro Sortilin assay was performed in total volume of 20 μl in 50 mM HEPES pH 7.4 assay buffer containing 100 mM NaCl, 2.0 mM CaCl2, 0.1% BSA ...				US Patent US10195186 (2019) BindingDB Entry DOI: 10.7270/Q2474CZW
					More data for this Ligand-Target Pair				3D Structure (crystal)
Sortilin (Homo sapiens (Human))	BDBM50445054 (CHEMBL3098745 | US10195186, Example 1 | US9682967,...) Show SMILES Cc1cccc(NC(=O)c2ccc(cc2C(O)=O)C(F)(F)F)n1 Show InChI InChI=1S/C15H11F3N2O3/c1-8-3-2-4-12(19-8)20-13(21)10-6-5-9(15(16,17)18)7-11(10)14(22)23/h2-7H,1H3,(H,22,23)(H,19,20,21)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	316	n/a	n/a	n/a	n/a	n/a	n/a
Aarhus University Curated by ChEMBL					Assay Description Displacement of [3H]-neurotensin from human His6-tagged sortilin pretreated for 30 mins followed by [3H]-neurotensin addition after 6 hrs measured fo...				Bioorg Med Chem Lett 27: 2629-2633 (2017) Article DOI: 10.1016/j.bmcl.2017.02.028 BindingDB Entry DOI: 10.7270/Q2TX3HS1
					More data for this Ligand-Target Pair				3D Structure (crystal)
Sortilin (Homo sapiens (Human))	BDBM50445054 (CHEMBL3098745 | US10195186, Example 1 | US9682967,...) Show SMILES Cc1cccc(NC(=O)c2ccc(cc2C(O)=O)C(F)(F)F)n1 Show InChI InChI=1S/C15H11F3N2O3/c1-8-3-2-4-12(19-8)20-13(21)10-6-5-9(15(16,17)18)7-11(10)14(22)23/h2-7H,1H3,(H,22,23)(H,19,20,21)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	330	n/a	n/a	n/a	n/a	n/a	n/a
H. Lundbeck A/S Curated by ChEMBL					Assay Description Displacement of [3H]-neurotensin from sortilin (unknown origin) incubated 30 mins prior to [3H]-neurotensin addition measured after 6 hrs by scintill...				Bioorg Med Chem Lett 24: 177-80 (2013) Article DOI: 10.1016/j.bmcl.2013.11.046 BindingDB Entry DOI: 10.7270/Q2RN39BB
					More data for this Ligand-Target Pair				3D Structure (crystal)
Sortilin (Homo sapiens (Human))	BDBM50445054 (CHEMBL3098745 | US10195186, Example 1 | US9682967,...) Show SMILES Cc1cccc(NC(=O)c2ccc(cc2C(O)=O)C(F)(F)F)n1 Show InChI InChI=1S/C15H11F3N2O3/c1-8-3-2-4-12(19-8)20-13(21)10-6-5-9(15(16,17)18)7-11(10)14(22)23/h2-7H,1H3,(H,22,23)(H,19,20,21)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	PDB US Patent	n/a	n/a	450	n/a	n/a	n/a	n/a	n/a	n/a
H. Lundbeck A/S US Patent					Assay Description The Sortilin assay was performed in total volume of 40 ul in 50 mM HEPES pH 7.4 assay buffer containing 100 mM NaCl, 2.0 mM CaCl2, 0.1% BSA and 0.1% ...				US Patent US10195186 (2019) BindingDB Entry DOI: 10.7270/Q2474CZW
					More data for this Ligand-Target Pair				3D Structure (crystal)
Sortilin (Homo sapiens (Human))	BDBM50445054 (CHEMBL3098745 | US10195186, Example 1 | US9682967,...) Show SMILES Cc1cccc(NC(=O)c2ccc(cc2C(O)=O)C(F)(F)F)n1 Show InChI InChI=1S/C15H11F3N2O3/c1-8-3-2-4-12(19-8)20-13(21)10-6-5-9(15(16,17)18)7-11(10)14(22)23/h2-7H,1H3,(H,22,23)(H,19,20,21)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	PDB US Patent	n/a	n/a	1.80E+3	n/a	n/a	n/a	n/a	n/a	n/a
H. Lundbeck A/S US Patent					Assay Description The progranulin Sortilin assay was performed in total volume of 20 μl in 50 mM Phosphate buffer pH 7.0 assay buffer containing 0.1% BSA. Varying...				US Patent US10195186 (2019) BindingDB Entry DOI: 10.7270/Q2474CZW
					More data for this Ligand-Target Pair				3D Structure (crystal)