Compile Data Set for Download or QSAR

Found 17 hits Enz. Inhib. hit(s) with all data for entry = 5718   

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
Nitric oxide synthase, brain (Homo sapiens (Human))	BDBM50341682 (6,6'-(2,2'-(Pyridine-3,5-diyl)bis(ethane-2,1-diyl)...) Show SMILES Cc1cc(N)nc(CCc2cncc(CCc3cc(C)cc(N)n3)c2)c1 Show InChI InChI=1S/C21H25N5/c1-14-7-18(25-20(22)9-14)5-3-16-11-17(13-24-12-16)4-6-19-8-15(2)10-21(23)26-19/h7-13H,3-6H2,1-2H3,(H2,22,25)(H2,23,26)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	25	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of California, Irvine					Assay Description Inhibition assay using nitric oxide synthases.				Biochemistry 49: 10803-10 (2010) Article DOI: 10.1021/bi1013479 BindingDB Entry DOI: 10.7270/Q2KS6Q51
					More data for this Ligand-Target Pair				3D Structure (crystal)
Nitric oxide synthase, brain (Homo sapiens (Human))	BDBM50341684 (6,6'-(2,2'-(1,3-Phenylene)bis(ethane-2,1-diyl))bis...) Show SMILES Cc1cc(N)nc(CCc2cccc(CCc3cc(C)cc(N)n3)c2)c1 Show InChI InChI=1S/C22H26N4/c1-15-10-19(25-21(23)12-15)8-6-17-4-3-5-18(14-17)7-9-20-11-16(2)13-22(24)26-20/h3-5,10-14H,6-9H2,1-2H3,(H2,23,25)(H2,24,26)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	38	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of California, Irvine					Assay Description Inhibition assay using nitric oxide synthases.				Biochemistry 49: 10803-10 (2010) Article DOI: 10.1021/bi1013479 BindingDB Entry DOI: 10.7270/Q2KS6Q51
					More data for this Ligand-Target Pair
Nitric oxide synthase, brain (Homo sapiens (Human))	BDBM50341678 (6,6'-(2,2'-(5-Amino-1,3-phenylene)bis(ethane-2,1di...) Show SMILES Cc1cc(N)nc(CCc2cc(N)cc(CCc3cc(C)cc(N)n3)c2)c1 Show InChI InChI=1S/C22H27N5/c1-14-7-19(26-21(24)9-14)5-3-16-11-17(13-18(23)12-16)4-6-20-8-15(2)10-22(25)27-20/h7-13H,3-6,23H2,1-2H3,(H2,24,26)(H2,25,27)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	85	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of California, Irvine					Assay Description Inhibition assay using nitric oxide synthases.				Biochemistry 49: 10803-10 (2010) Article DOI: 10.1021/bi1013479 BindingDB Entry DOI: 10.7270/Q2KS6Q51
					More data for this Ligand-Target Pair				3D Structure (crystal)
Nitric oxide synthase, brain (Homo sapiens (Human))	BDBM50341681 (4-(2-(5-(2-(6-Amino-4-methylpyridin-2-yl)ethyl)pyr...) Show SMILES Cc1cc(N)nc(CCc2cncc(CCc3cc(C)nc(N)c3)c2)c1 Show InChI InChI=1S/C21H25N5/c1-14-7-19(26-20(22)8-14)6-5-18-10-17(12-24-13-18)4-3-16-9-15(2)25-21(23)11-16/h7-13H,3-6H2,1-2H3,(H2,22,26)(H2,23,25)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	103	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of California, Irvine					Assay Description Inhibition assay using nitric oxide synthases.				Biochemistry 49: 10803-10 (2010) Article DOI: 10.1021/bi1013479 BindingDB Entry DOI: 10.7270/Q2KS6Q51
					More data for this Ligand-Target Pair
Nitric oxide synthase, brain (Homo sapiens (Human))	BDBM50341679 (4-(2-(6-(2-(6-Amino-4-methylpyridin-2-yl)ethyl)pyr...) Show SMILES Cc1cc(N)nc(CCc2cccc(CCc3cc(C)nc(N)c3)n2)c1 Show InChI InChI=1S/C21H25N5/c1-14-10-19(26-20(22)11-14)9-8-18-5-3-4-17(25-18)7-6-16-12-15(2)24-21(23)13-16/h3-5,10-13H,6-9H2,1-2H3,(H2,22,26)(H2,23,24)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	195	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of California, Irvine					Assay Description Inhibition assay using nitric oxide synthases.				Biochemistry 49: 10803-10 (2010) Article DOI: 10.1021/bi1013479 BindingDB Entry DOI: 10.7270/Q2KS6Q51
					More data for this Ligand-Target Pair
Nitric oxide synthase, inducible (Homo sapiens (Human))	BDBM50341682 (6,6'-(2,2'-(Pyridine-3,5-diyl)bis(ethane-2,1-diyl)...) Show SMILES Cc1cc(N)nc(CCc2cncc(CCc3cc(C)cc(N)n3)c2)c1 Show InChI InChI=1S/C21H25N5/c1-14-7-18(25-20(22)9-14)5-3-16-11-17(13-24-12-16)4-6-19-8-15(2)10-21(23)26-19/h7-13H,3-6H2,1-2H3,(H2,22,25)(H2,23,26)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	1.45E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of California, Irvine					Assay Description Inhibition assay using nitric oxide synthases.				Biochemistry 49: 10803-10 (2010) Article DOI: 10.1021/bi1013479 BindingDB Entry DOI: 10.7270/Q2KS6Q51
					More data for this Ligand-Target Pair
Nitric oxide synthase, inducible (Homo sapiens (Human))	BDBM50341681 (4-(2-(5-(2-(6-Amino-4-methylpyridin-2-yl)ethyl)pyr...) Show SMILES Cc1cc(N)nc(CCc2cncc(CCc3cc(C)nc(N)c3)c2)c1 Show InChI InChI=1S/C21H25N5/c1-14-7-19(26-20(22)8-14)6-5-18-10-17(12-24-13-18)4-3-16-9-15(2)25-21(23)11-16/h7-13H,3-6H2,1-2H3,(H2,22,26)(H2,23,25)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	1.91E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of California, Irvine					Assay Description Inhibition assay using nitric oxide synthases.				Biochemistry 49: 10803-10 (2010) Article DOI: 10.1021/bi1013479 BindingDB Entry DOI: 10.7270/Q2KS6Q51
					More data for this Ligand-Target Pair
Nitric oxide synthase, endothelial (Homo sapiens (Human))	BDBM50341682 (6,6'-(2,2'-(Pyridine-3,5-diyl)bis(ethane-2,1-diyl)...) Show SMILES Cc1cc(N)nc(CCc2cncc(CCc3cc(C)cc(N)n3)c2)c1 Show InChI InChI=1S/C21H25N5/c1-14-7-18(25-20(22)9-14)5-3-16-11-17(13-24-12-16)4-6-19-8-15(2)10-21(23)26-19/h7-13H,3-6H2,1-2H3,(H2,22,25)(H2,23,26)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	2.68E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of California, Irvine					Assay Description Inhibition assay using nitric oxide synthases.				Biochemistry 49: 10803-10 (2010) Article DOI: 10.1021/bi1013479 BindingDB Entry DOI: 10.7270/Q2KS6Q51
					More data for this Ligand-Target Pair				3D Structure (crystal)
Nitric oxide synthase, inducible (Homo sapiens (Human))	BDBM50341684 (6,6'-(2,2'-(1,3-Phenylene)bis(ethane-2,1-diyl))bis...) Show SMILES Cc1cc(N)nc(CCc2cccc(CCc3cc(C)cc(N)n3)c2)c1 Show InChI InChI=1S/C22H26N4/c1-15-10-19(25-21(23)12-15)8-6-17-4-3-5-18(14-17)7-9-20-11-16(2)13-22(24)26-20/h3-5,10-14H,6-9H2,1-2H3,(H2,23,25)(H2,24,26)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	2.73E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of California, Irvine					Assay Description Inhibition assay using nitric oxide synthases.				Biochemistry 49: 10803-10 (2010) Article DOI: 10.1021/bi1013479 BindingDB Entry DOI: 10.7270/Q2KS6Q51
					More data for this Ligand-Target Pair
Nitric oxide synthase, inducible (Homo sapiens (Human))	BDBM50341678 (6,6'-(2,2'-(5-Amino-1,3-phenylene)bis(ethane-2,1di...) Show SMILES Cc1cc(N)nc(CCc2cc(N)cc(CCc3cc(C)cc(N)n3)c2)c1 Show InChI InChI=1S/C22H27N5/c1-14-7-19(26-21(24)9-14)5-3-16-11-17(13-18(23)12-16)4-6-20-8-15(2)10-22(25)27-20/h7-13H,3-6,23H2,1-2H3,(H2,24,26)(H2,25,27)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	3.40E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of California, Irvine					Assay Description Inhibition assay using nitric oxide synthases.				Biochemistry 49: 10803-10 (2010) Article DOI: 10.1021/bi1013479 BindingDB Entry DOI: 10.7270/Q2KS6Q51
					More data for this Ligand-Target Pair
Nitric oxide synthase, endothelial (Homo sapiens (Human))	BDBM50341684 (6,6'-(2,2'-(1,3-Phenylene)bis(ethane-2,1-diyl))bis...) Show SMILES Cc1cc(N)nc(CCc2cccc(CCc3cc(C)cc(N)n3)c2)c1 Show InChI InChI=1S/C22H26N4/c1-15-10-19(25-21(23)12-15)8-6-17-4-3-5-18(14-17)7-9-20-11-16(2)13-22(24)26-20/h3-5,10-14H,6-9H2,1-2H3,(H2,23,25)(H2,24,26)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	4.20E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of California, Irvine					Assay Description Inhibition assay using nitric oxide synthases.				Biochemistry 49: 10803-10 (2010) Article DOI: 10.1021/bi1013479 BindingDB Entry DOI: 10.7270/Q2KS6Q51
					More data for this Ligand-Target Pair
Nitric oxide synthase, inducible (Homo sapiens (Human))	BDBM50341680 (6,6'-(2,2'-(Pyridine-2,6-diyl)bis(ethane-2,1-diyl)...) Show SMILES Cc1cc(N)nc(CCc2cccc(CCc3cc(C)cc(N)n3)n2)c1 Show InChI InChI=1S/C21H25N5/c1-14-10-18(25-20(22)12-14)8-6-16-4-3-5-17(24-16)7-9-19-11-15(2)13-21(23)26-19/h3-5,10-13H,6-9H2,1-2H3,(H2,22,25)(H2,23,26)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	4.75E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of California, Irvine					Assay Description Inhibition assay using nitric oxide synthases.				Biochemistry 49: 10803-10 (2010) Article DOI: 10.1021/bi1013479 BindingDB Entry DOI: 10.7270/Q2KS6Q51
					More data for this Ligand-Target Pair
Nitric oxide synthase, endothelial (Homo sapiens (Human))	BDBM50341678 (6,6'-(2,2'-(5-Amino-1,3-phenylene)bis(ethane-2,1di...) Show SMILES Cc1cc(N)nc(CCc2cc(N)cc(CCc3cc(C)cc(N)n3)c2)c1 Show InChI InChI=1S/C22H27N5/c1-14-7-19(26-21(24)9-14)5-3-16-11-17(13-18(23)12-16)4-6-20-8-15(2)10-22(25)27-20/h7-13H,3-6,23H2,1-2H3,(H2,24,26)(H2,25,27)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	4.95E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of California, Irvine					Assay Description Inhibition assay using nitric oxide synthases.				Biochemistry 49: 10803-10 (2010) Article DOI: 10.1021/bi1013479 BindingDB Entry DOI: 10.7270/Q2KS6Q51
					More data for this Ligand-Target Pair				3D Structure (crystal)
Nitric oxide synthase, endothelial (Homo sapiens (Human))	BDBM50341680 (6,6'-(2,2'-(Pyridine-2,6-diyl)bis(ethane-2,1-diyl)...) Show SMILES Cc1cc(N)nc(CCc2cccc(CCc3cc(C)cc(N)n3)n2)c1 Show InChI InChI=1S/C21H25N5/c1-14-10-18(25-20(22)12-14)8-6-16-4-3-5-17(24-16)7-9-19-11-15(2)13-21(23)26-19/h3-5,10-13H,6-9H2,1-2H3,(H2,22,25)(H2,23,26)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	9.40E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of California, Irvine					Assay Description Inhibition assay using nitric oxide synthases.				Biochemistry 49: 10803-10 (2010) Article DOI: 10.1021/bi1013479 BindingDB Entry DOI: 10.7270/Q2KS6Q51
					More data for this Ligand-Target Pair
Nitric oxide synthase, inducible (Homo sapiens (Human))	BDBM50341679 (4-(2-(6-(2-(6-Amino-4-methylpyridin-2-yl)ethyl)pyr...) Show SMILES Cc1cc(N)nc(CCc2cccc(CCc3cc(C)nc(N)c3)n2)c1 Show InChI InChI=1S/C21H25N5/c1-14-10-19(26-20(22)11-14)9-8-18-5-3-4-17(25-18)7-6-16-12-15(2)24-21(23)13-16/h3-5,10-13H,6-9H2,1-2H3,(H2,22,26)(H2,23,24)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	1.26E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of California, Irvine					Assay Description Inhibition assay using nitric oxide synthases.				Biochemistry 49: 10803-10 (2010) Article DOI: 10.1021/bi1013479 BindingDB Entry DOI: 10.7270/Q2KS6Q51
					More data for this Ligand-Target Pair
Nitric oxide synthase, endothelial (Homo sapiens (Human))	BDBM50341681 (4-(2-(5-(2-(6-Amino-4-methylpyridin-2-yl)ethyl)pyr...) Show SMILES Cc1cc(N)nc(CCc2cncc(CCc3cc(C)nc(N)c3)c2)c1 Show InChI InChI=1S/C21H25N5/c1-14-7-19(26-20(22)8-14)6-5-18-10-17(12-24-13-18)4-3-16-9-15(2)25-21(23)11-16/h7-13H,3-6H2,1-2H3,(H2,22,26)(H2,23,25)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	1.61E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of California, Irvine					Assay Description Inhibition assay using nitric oxide synthases.				Biochemistry 49: 10803-10 (2010) Article DOI: 10.1021/bi1013479 BindingDB Entry DOI: 10.7270/Q2KS6Q51
					More data for this Ligand-Target Pair				3D Structure (crystal)
Nitric oxide synthase, endothelial (Homo sapiens (Human))	BDBM50341679 (4-(2-(6-(2-(6-Amino-4-methylpyridin-2-yl)ethyl)pyr...) Show SMILES Cc1cc(N)nc(CCc2cccc(CCc3cc(C)nc(N)c3)n2)c1 Show InChI InChI=1S/C21H25N5/c1-14-10-19(26-20(22)11-14)9-8-18-5-3-4-17(25-18)7-6-16-12-15(2)24-21(23)13-16/h3-5,10-13H,6-9H2,1-2H3,(H2,22,26)(H2,23,24)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	2.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of California, Irvine					Assay Description Inhibition assay using nitric oxide synthases.				Biochemistry 49: 10803-10 (2010) Article DOI: 10.1021/bi1013479 BindingDB Entry DOI: 10.7270/Q2KS6Q51
					More data for this Ligand-Target Pair				3D Structure (crystal)