Compile Data Set for Download or QSAR

Found 6 hits Enz. Inhib. hit(s) with all data for assayid = 3 entry = 8844   

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
Lysosomal acid glucosylceramidase (Homo sapiens (Human))	BDBM50196623 (CHEMBL3976182 | US10167270, Example 00164 | US1050...) Show SMILES C1C(Cc2ccccc12)Nc1nc(nc2ccccc12)-c1ccsc1 Show InChI InChI=1S/C21H17N3S/c1-2-6-15-12-17(11-14(15)5-1)22-21-18-7-3-4-8-19(18)23-20(24-21)16-9-10-25-13-16/h1-10,13,17H,11-12H2,(H,22,23,24)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	US Patent	n/a	n/a	6.60	n/a	n/a	n/a	n/a	n/a	n/a
Northwestern University US Patent					Assay Description The compounds in DMSO solution (0.5 μL/well) were transferred to a black 96-well plate (the final titration started from 100 μM, a 12 or 24...				US Patent US10501435 (2019) BindingDB Entry DOI: 10.7270/Q24170FP
					More data for this Ligand-Target Pair
Lysosomal acid glucosylceramidase (Homo sapiens (Human))	BDBM50196521 (CHEMBL3939100 | US10167270, Example 00162 | US1050...) Show SMILES C1C(Cc2ccccc12)Nc1nc(nc2ccccc12)-c1ccccc1 Show InChI InChI=1S/C23H19N3/c1-2-8-16(9-3-1)22-25-21-13-7-6-12-20(21)23(26-22)24-19-14-17-10-4-5-11-18(17)15-19/h1-13,19H,14-15H2,(H,24,25,26)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	US Patent	n/a	n/a	9.40	n/a	n/a	n/a	n/a	n/a	n/a
Northwestern University US Patent					Assay Description The compounds in DMSO solution (0.5 μL/well) were transferred to a black 96-well plate (the final titration started from 100 μM, a 12 or 24...				US Patent US10501435 (2019) BindingDB Entry DOI: 10.7270/Q24170FP
					More data for this Ligand-Target Pair
Lysosomal acid glucosylceramidase (Homo sapiens (Human))	BDBM50196528 (CHEMBL3923120 | US10167270, Example 00161 | US1050...) Show SMILES C1C(Cc2ccccc12)Nc1nc(nc2ccccc12)-c1cccnc1 Show InChI InChI=1S/C22H18N4/c1-2-7-16-13-18(12-15(16)6-1)24-22-19-9-3-4-10-20(19)25-21(26-22)17-8-5-11-23-14-17/h1-11,14,18H,12-13H2,(H,24,25,26)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	US Patent	n/a	n/a	12.7	n/a	n/a	n/a	n/a	n/a	n/a
Northwestern University US Patent					Assay Description The compounds in DMSO solution (0.5 μL/well) were transferred to a black 96-well plate (the final titration started from 100 μM, a 12 or 24...				US Patent US10501435 (2019) BindingDB Entry DOI: 10.7270/Q24170FP
					More data for this Ligand-Target Pair
Lysosomal acid glucosylceramidase (Homo sapiens (Human))	BDBM50196519 (CHEMBL3930102 | US10167270, Example 00163 | US1050...) Show SMILES C1C(Cc2ccccc12)Nc1nc(nc2ccccc12)-c1cccs1 Show InChI InChI=1S/C21H17N3S/c1-2-7-15-13-16(12-14(15)6-1)22-20-17-8-3-4-9-18(17)23-21(24-20)19-10-5-11-25-19/h1-11,16H,12-13H2,(H,22,23,24)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	US Patent	n/a	n/a	12.9	n/a	n/a	n/a	n/a	n/a	n/a
Northwestern University US Patent					Assay Description The compounds in DMSO solution (0.5 μL/well) were transferred to a black 96-well plate (the final titration started from 100 μM, a 12 or 24...				US Patent US10501435 (2019) BindingDB Entry DOI: 10.7270/Q24170FP
					More data for this Ligand-Target Pair
Lysosomal acid glucosylceramidase (Homo sapiens (Human))	BDBM50196622 (CHEMBL3923147 | US10167270, Example 00160 | US1050...) Show SMILES C1Cc2ccccc2C[C@@H]1Nc1nc(nc2ccccc12)-c1cccnc1 |r| Show InChI InChI=1S/C23H20N4/c1-2-7-17-14-19(12-11-16(17)6-1)25-23-20-9-3-4-10-21(20)26-22(27-23)18-8-5-13-24-15-18/h1-10,13,15,19H,11-12,14H2,(H,25,26,27)/t19-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	US Patent	n/a	n/a	16.9	n/a	n/a	n/a	n/a	n/a	n/a
Northwestern University US Patent					Assay Description The compounds in DMSO solution (0.5 μL/well) were transferred to a black 96-well plate (the final titration started from 100 μM, a 12 or 24...				US Patent US10501435 (2019) BindingDB Entry DOI: 10.7270/Q24170FP
					More data for this Ligand-Target Pair
Lysosomal acid glucosylceramidase (Homo sapiens (Human))	BDBM50196622 (CHEMBL3923147 | US10167270, Example 00160 | US1050...) Show SMILES C1Cc2ccccc2C[C@@H]1Nc1nc(nc2ccccc12)-c1cccnc1 |r| Show InChI InChI=1S/C23H20N4/c1-2-7-17-14-19(12-11-16(17)6-1)25-23-20-9-3-4-10-21(20)26-22(27-23)18-8-5-13-24-15-18/h1-10,13,15,19H,11-12,14H2,(H,25,26,27)/t19-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	US Patent	n/a	n/a	18.8	n/a	n/a	n/a	n/a	n/a	n/a
Northwestern University US Patent					Assay Description The compounds in DMSO solution (0.5 μL/well) were transferred to a black 96-well plate (the final titration started from 100 μM, a 12 or 24...				US Patent US10501435 (2019) BindingDB Entry DOI: 10.7270/Q24170FP
					More data for this Ligand-Target Pair