Compile Data Set for Download or QSAR

Found 11 hits Enz. Inhib. hit(s) with Target = 'Nitric oxide synthase, brain' and Ligand = 'BDBM344422'   

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 (Rattus norvegicus (rat))	BDBM344422 (US9783500, Compound 17) Show SMILES CNCc1cc(OCc2ccc3ccc(N)nc3c2)ccc1Cl Show InChI InChI=1S/C18H18ClN3O/c1-21-10-14-9-15(5-6-16(14)19)23-11-12-2-3-13-4-7-18(20)22-17(13)8-12/h2-9,21H,10-11H2,1H3,(H2,20,22)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB US Patent	32	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Northwestern University US Patent					Assay Description Rat and human nNOS, murine macrophage iNOS, and human eNOS were recombinant enzymes (expressed in E. coli and purified as reported previously in the ...				US Patent US9783500 (2017) BindingDB Entry DOI: 10.7270/Q2930WBP
					More data for this Ligand-Target Pair				3D Structure (crystal)
Nitric oxide synthase, brain (Homo sapiens (Human))	BDBM344422 (US9783500, Compound 17) Show SMILES CNCc1cc(OCc2ccc3ccc(N)nc3c2)ccc1Cl Show InChI InChI=1S/C18H18ClN3O/c1-21-10-14-9-15(5-6-16(14)19)23-11-12-2-3-13-4-7-18(20)22-17(13)8-12/h2-9,21H,10-11H2,1H3,(H2,20,22)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB US Patent	54	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Northwestern University US Patent					Assay Description Rat and human nNOS, murine macrophage iNOS, and human eNOS were recombinant enzymes (expressed in E. coli and purified as reported previously in the ...				US Patent US9783500 (2017) BindingDB Entry DOI: 10.7270/Q2930WBP
					More data for this Ligand-Target Pair				3D Structure (crystal)
Nitric oxide synthase, brain (Rattus norvegicus (rat))	BDBM344422 (US9783500, Compound 17) Show SMILES CNCc1cc(OCc2ccc3ccc(N)nc3c2)ccc1Cl Show InChI InChI=1S/C18H18ClN3O/c1-21-10-14-9-15(5-6-16(14)19)23-11-12-2-3-13-4-7-18(20)22-17(13)8-12/h2-9,21H,10-11H2,1H3,(H2,20,22)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	58	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Department of Chemistry, Department of Molecular Biosciences, Chemistry of Life Processes Institute, Center for Molecular Innovation and Drug Discovery, Northwestern University , Evanston, Illinois 6 Curated by ChEMBL					Assay Description Inhibition of recombinant rat nNOS expressed in Escherichia coli using L-arginine as substrate after 30 secs by hemoglobin capture assay				J Med Chem 60: 7146-7165 (2017) Article DOI: 10.1021/acs.jmedchem.7b00835 BindingDB Entry DOI: 10.7270/Q2639S64
					More data for this Ligand-Target Pair				3D Structure (crystal)
Nitric oxide synthase, brain (Rattus norvegicus (rat))	BDBM344422 (US9783500, Compound 17) Show SMILES CNCc1cc(OCc2ccc3ccc(N)nc3c2)ccc1Cl Show InChI InChI=1S/C18H18ClN3O/c1-21-10-14-9-15(5-6-16(14)19)23-11-12-2-3-13-4-7-18(20)22-17(13)8-12/h2-9,21H,10-11H2,1H3,(H2,20,22)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	58	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Northwestern University Curated by ChEMBL					Assay Description Inhibition of wild type recombinant rat nNOS expressed in Escherichia coli assessed as nitric oxide production by hemoglobin capture assay				J Med Chem 58: 8694-712 (2015) Article DOI: 10.1021/acs.jmedchem.5b01330 BindingDB Entry DOI: 10.7270/Q2R214C3
					More data for this Ligand-Target Pair				3D Structure (crystal)
Nitric oxide synthase, brain (Rattus norvegicus (rat))	BDBM344422 (US9783500, Compound 17) Show SMILES CNCc1cc(OCc2ccc3ccc(N)nc3c2)ccc1Cl Show InChI InChI=1S/C18H18ClN3O/c1-21-10-14-9-15(5-6-16(14)19)23-11-12-2-3-13-4-7-18(20)22-17(13)8-12/h2-9,21H,10-11H2,1H3,(H2,20,22)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	58	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Northwestern University Curated by ChEMBL					Assay Description Inhibition of rat nNOS expressed in Escherichia coli expression system assessed as reduction in NO production in presence of L-arginine measured for ...				J Med Chem 63: 4528-4554 (2020) Article DOI: 10.1021/acs.jmedchem.9b01573 BindingDB Entry DOI: 10.7270/Q2H70K5Z
					More data for this Ligand-Target Pair				3D Structure (crystal)
Nitric oxide synthase, brain (Rattus norvegicus (rat))	BDBM344422 (US9783500, Compound 17) Show SMILES CNCc1cc(OCc2ccc3ccc(N)nc3c2)ccc1Cl Show InChI InChI=1S/C18H18ClN3O/c1-21-10-14-9-15(5-6-16(14)19)23-11-12-2-3-13-4-7-18(20)22-17(13)8-12/h2-9,21H,10-11H2,1H3,(H2,20,22)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	58	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Northwestern University Curated by ChEMBL					Assay Description Inhibition of recombinant rat nNOS expressed in Escherichia coli assessed as reduction in nitric oxide production using L-arginine as substrate measu...				J Med Chem 60: 3958-3978 (2017) Article DOI: 10.1021/acs.jmedchem.7b00259 BindingDB Entry DOI: 10.7270/Q2RV0R5D
					More data for this Ligand-Target Pair				3D Structure (crystal)
Nitric oxide synthase, brain (Homo sapiens (Human))	BDBM344422 (US9783500, Compound 17) Show SMILES CNCc1cc(OCc2ccc3ccc(N)nc3c2)ccc1Cl Show InChI InChI=1S/C18H18ClN3O/c1-21-10-14-9-15(5-6-16(14)19)23-11-12-2-3-13-4-7-18(20)22-17(13)8-12/h2-9,21H,10-11H2,1H3,(H2,20,22)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	295	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Department of Chemistry, Department of Molecular Biosciences, Chemistry of Life Processes Institute, Center for Molecular Innovation and Drug Discovery, Northwestern University , Evanston, Illinois 6 Curated by ChEMBL					Assay Description Inhibition of recombinant human nNOS expressed in Escherichia coli using L-arginine as substrate after 30 secs by hemoglobin capture assay				J Med Chem 60: 7146-7165 (2017) Article DOI: 10.1021/acs.jmedchem.7b00835 BindingDB Entry DOI: 10.7270/Q2639S64
					More data for this Ligand-Target Pair				3D Structure (crystal)
Nitric oxide synthase, brain (Homo sapiens (Human))	BDBM344422 (US9783500, Compound 17) Show SMILES CNCc1cc(OCc2ccc3ccc(N)nc3c2)ccc1Cl Show InChI InChI=1S/C18H18ClN3O/c1-21-10-14-9-15(5-6-16(14)19)23-11-12-2-3-13-4-7-18(20)22-17(13)8-12/h2-9,21H,10-11H2,1H3,(H2,20,22)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	295	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Northwestern University Curated by ChEMBL					Assay Description Inhibition of human nNOS expressed in Escherichia coli expression system assessed as reduction in NO production in presence of L-arginine measured fo...				J Med Chem 63: 4528-4554 (2020) Article DOI: 10.1021/acs.jmedchem.9b01573 BindingDB Entry DOI: 10.7270/Q2H70K5Z
					More data for this Ligand-Target Pair				3D Structure (crystal)
Nitric oxide synthase, brain (Homo sapiens (Human))	BDBM344422 (US9783500, Compound 17) Show SMILES CNCc1cc(OCc2ccc3ccc(N)nc3c2)ccc1Cl Show InChI InChI=1S/C18H18ClN3O/c1-21-10-14-9-15(5-6-16(14)19)23-11-12-2-3-13-4-7-18(20)22-17(13)8-12/h2-9,21H,10-11H2,1H3,(H2,20,22)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	295	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Northwestern University Curated by ChEMBL					Assay Description Inhibition of recombinant human nNOS expressed in Escherichia coli assessed as nitric oxide production by hemoglobin capture assay				J Med Chem 58: 8694-712 (2015) Article DOI: 10.1021/acs.jmedchem.5b01330 BindingDB Entry DOI: 10.7270/Q2R214C3
					More data for this Ligand-Target Pair				3D Structure (crystal)
Nitric oxide synthase, brain (Homo sapiens (Human))	BDBM344422 (US9783500, Compound 17) Show SMILES CNCc1cc(OCc2ccc3ccc(N)nc3c2)ccc1Cl Show InChI InChI=1S/C18H18ClN3O/c1-21-10-14-9-15(5-6-16(14)19)23-11-12-2-3-13-4-7-18(20)22-17(13)8-12/h2-9,21H,10-11H2,1H3,(H2,20,22)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	295	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Northwestern University Curated by ChEMBL					Assay Description Inhibition of recombinant human full-length nNOS expressed in Escherichia coli BL21(DE3) assessed as reduction in nitric oxide production using L-arg...				J Med Chem 60: 3958-3978 (2017) Article DOI: 10.1021/acs.jmedchem.7b00259 BindingDB Entry DOI: 10.7270/Q2RV0R5D
					More data for this Ligand-Target Pair				3D Structure (crystal)
Nitric oxide synthase, brain (Mus musculus)	BDBM344422 (US9783500, Compound 17) Show SMILES CNCc1cc(OCc2ccc3ccc(N)nc3c2)ccc1Cl Show InChI InChI=1S/C18H18ClN3O/c1-21-10-14-9-15(5-6-16(14)19)23-11-12-2-3-13-4-7-18(20)22-17(13)8-12/h2-9,21H,10-11H2,1H3,(H2,20,22)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB US Patent	3.34E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Northwestern University US Patent					Assay Description Rat and human nNOS, murine macrophage iNOS, and human eNOS were recombinant enzymes (expressed in E. coli and purified as reported previously in the ...				US Patent US9783500 (2017) BindingDB Entry DOI: 10.7270/Q2930WBP
					More data for this Ligand-Target Pair				3D Structure (crystal)