Compile Data Set for Download or QSAR

Found 6 hits Enz. Inhib. hit(s) with Target = 'Pantetheinase' and Ligand = 'BDBM480978'   

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
Pantetheinase (Homo sapiens (Human))	BDBM480978 (US10906888, Example 195 | US10906888, Example 196 ...) Show SMILES O=C(N1CCCC(C1)C#N)c1cnc(NC2(CC2)c2cncnc2)nc1 Show InChI InChI=1S/C18H19N7O/c19-6-13-2-1-5-25(11-13)16(26)14-7-22-17(23-8-14)24-18(3-4-18)15-9-20-12-21-10-15/h7-10,12-13H,1-5,11H2,(H,22,23,24)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB US Patent	n/a	n/a	5.22	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. US Patent					Assay Description The test inhibitors were solubilized in DMSO to a stock concentration of 30 mM. On the day of the assay, dose response plates were prepared by diluti...				US Patent US10906888 (2021) BindingDB Entry DOI: 10.7270/Q2QN69WB
					More data for this Ligand-Target Pair				3D Structure (crystal)
Pantetheinase (Homo sapiens (Human))	BDBM480978 (US10906888, Example 195 | US10906888, Example 196 ...) Show SMILES O=C(N1CCCC(C1)C#N)c1cnc(NC2(CC2)c2cncnc2)nc1 Show InChI InChI=1S/C18H19N7O/c19-6-13-2-1-5-25(11-13)16(26)14-7-22-17(23-8-14)24-18(3-4-18)15-9-20-12-21-10-15/h7-10,12-13H,1-5,11H2,(H,22,23,24)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of recombinant N-terminal FLAG/His6-tagged human vanin-1 expressed in CHO cells using Pantetheine-7-amino-4-trifluoromethykournarin as sub...				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c01849 BindingDB Entry DOI: 10.7270/Q2XD15K6
					More data for this Ligand-Target Pair				3D Structure (crystal)
Pantetheinase (Homo sapiens (Human))	BDBM480978 (US10906888, Example 195 | US10906888, Example 196 ...) Show SMILES O=C(N1CCCC(C1)C#N)c1cnc(NC2(CC2)c2cncnc2)nc1 Show InChI InChI=1S/C18H19N7O/c19-6-13-2-1-5-25(11-13)16(26)14-7-22-17(23-8-14)24-18(3-4-18)15-9-20-12-21-10-15/h7-10,12-13H,1-5,11H2,(H,22,23,24)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB US Patent	n/a	n/a	10.7	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. US Patent					Assay Description The test inhibitors were solubilized in DMSO to a stock concentration of 30 mM. On the day of the assay, dose response plates were prepared by diluti...				US Patent US10906888 (2021) BindingDB Entry DOI: 10.7270/Q2QN69WB
					More data for this Ligand-Target Pair				3D Structure (crystal)
Pantetheinase (Homo sapiens (Human))	BDBM480978 (US10906888, Example 195 | US10906888, Example 196 ...) Show SMILES O=C(N1CCCC(C1)C#N)c1cnc(NC2(CC2)c2cncnc2)nc1 Show InChI InChI=1S/C18H19N7O/c19-6-13-2-1-5-25(11-13)16(26)14-7-22-17(23-8-14)24-18(3-4-18)15-9-20-12-21-10-15/h7-10,12-13H,1-5,11H2,(H,22,23,24)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	45	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of recombinant N-terminal FLAG/His6-tagged human vanin-1 expressed in CHO cells at 10 uM by 1H NMR analysis				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c01849 BindingDB Entry DOI: 10.7270/Q2XD15K6
					More data for this Ligand-Target Pair				3D Structure (crystal)
Pantetheinase (Homo sapiens (Human))	BDBM480978 (US10906888, Example 195 | US10906888, Example 196 ...) Show SMILES O=C(N1CCCC(C1)C#N)c1cnc(NC2(CC2)c2cncnc2)nc1 Show InChI InChI=1S/C18H19N7O/c19-6-13-2-1-5-25(11-13)16(26)14-7-22-17(23-8-14)24-18(3-4-18)15-9-20-12-21-10-15/h7-10,12-13H,1-5,11H2,(H,22,23,24)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB US Patent	n/a	n/a	1.18E+3	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. US Patent					Assay Description The test inhibitors were solubilized in DMSO to a stock concentration of 30 mM. On the day of the assay, dose response plates were prepared by diluti...				US Patent US10906888 (2021) BindingDB Entry DOI: 10.7270/Q2QN69WB
					More data for this Ligand-Target Pair				3D Structure (crystal)
Pantetheinase (Homo sapiens (Human))	BDBM480978 (US10906888, Example 195 | US10906888, Example 196 ...) Show SMILES O=C(N1CCCC(C1)C#N)c1cnc(NC2(CC2)c2cncnc2)nc1 Show InChI InChI=1S/C18H19N7O/c19-6-13-2-1-5-25(11-13)16(26)14-7-22-17(23-8-14)24-18(3-4-18)15-9-20-12-21-10-15/h7-10,12-13H,1-5,11H2,(H,22,23,24)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	n/a	7.20	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Binding affinity to recombinant N-terminal FLAG/His6-tagged human vanin-1 expressed in CHO cells assessed as dissociation constant by surface plasmon...				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c01849 BindingDB Entry DOI: 10.7270/Q2XD15K6
					More data for this Ligand-Target Pair				3D Structure (crystal)