Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Sphingomyelin phosphodiesterase 3' and Ligand = 'BDBM50540378'   

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
Sphingomyelin phosphodiesterase 3 (Homo sapiens)	BDBM50540378 (CHEMBL4634085 | US11427590, Entry 22) Show SMILES COc1ccc(cc1OC)-c1c(C)nc2c(cc(C)nn12)N1CC[C@H](C1)NS(=O)(=O)c1ccc(C)cc1 |r| Show InChI InChI=1S/C27H31N5O4S/c1-17-6-9-22(10-7-17)37(33,34)30-21-12-13-31(16-21)23-14-18(2)29-32-26(19(3)28-27(23)32)20-8-11-24(35-4)25(15-20)36-5/h6-11,14-15,21,30H,12-13,16H2,1-5H3/t21-/m1/s1	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	90	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description The fluorescence based assay to monitor the activity of human nSMase2 in the presence or absence of potential inhibitors has been described recently....				Citation and Details BindingDB Entry DOI: 10.7270/Q2WM1HN0
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Sphingomyelin phosphodiesterase 3 (Homo sapiens)	BDBM50540378 (CHEMBL4634085 | US11427590, Entry 22) Show SMILES COc1ccc(cc1OC)-c1c(C)nc2c(cc(C)nn12)N1CC[C@H](C1)NS(=O)(=O)c1ccc(C)cc1 |r| Show InChI InChI=1S/C27H31N5O4S/c1-17-6-9-22(10-7-17)37(33,34)30-21-12-13-31(16-21)23-14-18(2)29-32-26(19(3)28-27(23)32)20-8-11-24(35-4)25(15-20)36-5/h6-11,14-15,21,30H,12-13,16H2,1-5H3/t21-/m1/s1	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	90	n/a	n/a	n/a	n/a	n/a	n/a
Czech Academy of Sciences Curated by ChEMBL					Assay Description Inhibition of human recombinant full-length nSMase expressed in HEK293 cells using sphingomyelin as substrate measured after 1 hr by alkaline phospha...				J Med Chem 63: 6028-6056 (2020) Article DOI: 10.1021/acs.jmedchem.0c00278 BindingDB Entry DOI: 10.7270/Q2862M0C
					More data for this Ligand-Target Pair