Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 429.4 BDBM463459

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

Found 2 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
PAS domain-containing serine/threonine-protein kinase (Homo sapiens (Human))	BDBM463459 (3-(4-Fluorophenyl)-2-(4-(pyridin-2-yl)piperazin-1-...) Show SMILES OC(=O)c1ccc2nc(N3CCN(CC3)c3ccccn3)c(nc2c1)-c1ccc(F)cc1 Show InChI InChI=1S/C24H20FN5O2/c25-18-7-4-16(5-8-18)22-23(28-19-9-6-17(24(31)32)15-20(19)27-22)30-13-11-29(12-14-30)21-3-1-2-10-26-21/h1-10,15H,11-14H2,(H,31,32)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
BioEnergenix LLC US Patent					Assay Description Purified hPASK from insect cells (0.02 μg) is added to a 50 μL reaction mix containing 40 mM HEPES (pH 7.0), 100 mM KCl, 5 mM MgCl2, 1 mM D...				US Patent US10781185 (2020) BindingDB Entry DOI: 10.7270/Q2DR2ZKW
					More data for this Ligand-Target Pair
PAS domain-containing serine/threonine-protein kinase (Homo sapiens (Human))	BDBM463459 (3-(4-Fluorophenyl)-2-(4-(pyridin-2-yl)piperazin-1-...) Show SMILES OC(=O)c1ccc2nc(N3CCN(CC3)c3ccccn3)c(nc2c1)-c1ccc(F)cc1 Show InChI InChI=1S/C24H20FN5O2/c25-18-7-4-16(5-8-18)22-23(28-19-9-6-17(24(31)32)15-20(19)27-22)30-13-11-29(12-14-30)21-3-1-2-10-26-21/h1-10,15H,11-14H2,(H,31,32)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description One assay for purified hPASK activity utilizes the Kinase-Glo Luminescent Kinase Assay (Promega), which quantifies the amount of ATP remaining in sol...				Citation and Details BindingDB Entry DOI: 10.7270/Q2D79FN2
					More data for this Ligand-Target Pair