Compile Data Set for Download or QSAR

Found 4 hits Enz. Inhib. hit(s) with Target = 'Plasma kallikrein' and Ligand = 'BDBM455204'   

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
Plasma kallikrein (Homo sapiens (Human))	BDBM455204 (US10730874, Compound I-221a | US10730874, Compound...) Show SMILES CCOc1c(Cl)ccn2cnc(CNC(=O)c3cn(Cc4cn5cc(cc(CC6(CCCC6)C(O)=O)c5n4)C4CC4)nn3)c12 Show InChI InChI=1S/C31H33ClN8O4/c1-2-44-27-23(32)7-10-38-18-34-24(26(27)38)13-33-29(41)25-17-40(37-36-25)16-22-15-39-14-21(19-5-6-19)11-20(28(39)35-22)12-31(30(42)43)8-3-4-9-31/h7,10-11,14-15,17-19H,2-6,8-9,12-13,16H2,1H3,(H,33,41)(H,42,43)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	n/a	n/a	<1	n/a	n/a	n/a	n/a
Shire Human Genetic Therapies, Inc. US Patent					Assay Description Example compounds were evaluated for inhibition of the human activated kallikrein enzyme in two formats of an assay employing a fluorogenic peptide s...				US Patent US10730874 (2020) BindingDB Entry DOI: 10.7270/Q2RN3BXC
					More data for this Ligand-Target Pair
Plasma kallikrein (Homo sapiens (Human))	BDBM455204 (US10730874, Compound I-221a | US10730874, Compound...) Show SMILES CCOc1c(Cl)ccn2cnc(CNC(=O)c3cn(Cc4cn5cc(cc(CC6(CCCC6)C(O)=O)c5n4)C4CC4)nn3)c12 Show InChI InChI=1S/C31H33ClN8O4/c1-2-44-27-23(32)7-10-38-18-34-24(26(27)38)13-33-29(41)25-17-40(37-36-25)16-22-15-39-14-21(19-5-6-19)11-20(28(39)35-22)12-31(30(42)43)8-3-4-9-31/h7,10-11,14-15,17-19H,2-6,8-9,12-13,16H2,1H3,(H,33,41)(H,42,43)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	n/a	n/a	55	n/a	n/a	n/a	n/a
TBA					Assay Description Example compounds were evaluated for inhibition of the human activated kallikrein enzyme in two formats of an assay employing a fluorogenic peptide s...				Citation and Details BindingDB Entry DOI: 10.7270/Q2W95DCK
					More data for this Ligand-Target Pair
Plasma kallikrein (Homo sapiens (Human))	BDBM455204 (US10730874, Compound I-221a | US10730874, Compound...) Show SMILES CCOc1c(Cl)ccn2cnc(CNC(=O)c3cn(Cc4cn5cc(cc(CC6(CCCC6)C(O)=O)c5n4)C4CC4)nn3)c12 Show InChI InChI=1S/C31H33ClN8O4/c1-2-44-27-23(32)7-10-38-18-34-24(26(27)38)13-33-29(41)25-17-40(37-36-25)16-22-15-39-14-21(19-5-6-19)11-20(28(39)35-22)12-31(30(42)43)8-3-4-9-31/h7,10-11,14-15,17-19H,2-6,8-9,12-13,16H2,1H3,(H,33,41)(H,42,43)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	n/a	n/a	55	n/a	n/a	n/a	n/a
Shire Human Genetic Therapies, Inc. US Patent					Assay Description Example compounds were evaluated for inhibition of the human activated kallikrein enzyme in two formats of an assay employing a fluorogenic peptide s...				US Patent US10730874 (2020) BindingDB Entry DOI: 10.7270/Q2RN3BXC
					More data for this Ligand-Target Pair
Plasma kallikrein (Homo sapiens (Human))	BDBM455204 (US10730874, Compound I-221a | US10730874, Compound...) Show SMILES CCOc1c(Cl)ccn2cnc(CNC(=O)c3cn(Cc4cn5cc(cc(CC6(CCCC6)C(O)=O)c5n4)C4CC4)nn3)c12 Show InChI InChI=1S/C31H33ClN8O4/c1-2-44-27-23(32)7-10-38-18-34-24(26(27)38)13-33-29(41)25-17-40(37-36-25)16-22-15-39-14-21(19-5-6-19)11-20(28(39)35-22)12-31(30(42)43)8-3-4-9-31/h7,10-11,14-15,17-19H,2-6,8-9,12-13,16H2,1H3,(H,33,41)(H,42,43)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	n/a	n/a	<1	n/a	n/a	n/a	n/a
Shire Human Genetic Therapies, Inc. US Patent					Assay Description Example compounds were evaluated for inhibition of the human activated kallikrein enzyme in two formats of an assay employing a fluorogenic peptide s...				US Patent US10730874 (2020) BindingDB Entry DOI: 10.7270/Q2RN3BXC
					More data for this Ligand-Target Pair