BindingDB PrimarySearch

BDBM50438639 CHEMBL2414437::US9732037, Compound 5

SMILES: Cc1cc(N)nc(COc2cncc(CNCCc3cccc(F)c3)c2)c1

InChI Key: InChIKey=IGLNPZZNPBQOMM-UHFFFAOYSA-N

Data: 6 KI 1 Kd

PDB links: 3 PDB IDs match this monomer.

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 7 hits for monomerid = 50438639
Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/mole	IC50 nM	Kd nM	EC50/IC50 nM	k_off s^-1	k_on M^-1s^-1	pH	Temp °C
Nitric-oxide synthase, brain (Rattus norvegicus (rat))	BDBM50438639 (CHEMBL2414437 \| US9732037, Compound 5) Show SMILES Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	PDB Article PubMed	140	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 using L-arginine as substrate assessed as formation of nitric oxide measured up to 6...				Bioorg Med Chem 21: 5323-31 (2013) Article DOI: 10.1016/j.bmc.2013.06.014 BindingDB Entry DOI: 10.7270/Q2PZ5B7N
Northwestern University Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
Nitric oxide synthase, brain (Homo sapiens (Human))	BDBM50438639 (CHEMBL2414437 \| US9732037, Compound 5) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	PDB US Patent	140	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Northwestern University US Patent					Assay Description NOS inhibition assays of representative compounds 1-21 were undertaken, and the results are summarized in Table 1, below. All NOS isoforms were expre...				US Patent US9732037 (2017) BindingDB Entry DOI: 10.7270/Q26W9D6H
Northwestern University US Patent					More data for this Ligand-Target Pair				3D Structure (crystal)
Nitric Oxide Synthase, inducible (Mus musculus (mouse))	BDBM50438639 (CHEMBL2414437 \| US9732037, Compound 5) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	2.86E+3	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 mouse macrophage iNOS expressed in Escherichia coli using L-arginine as substrate assessed as formation of nitric oxide mea...				Bioorg Med Chem 21: 5323-31 (2013) Article DOI: 10.1016/j.bmc.2013.06.014 BindingDB Entry DOI: 10.7270/Q2PZ5B7N
Northwestern University Curated by ChEMBL					More data for this Ligand-Target Pair
Nitric oxide synthase, inducible (Homo sapiens (Human))	BDBM50438639 (CHEMBL2414437 \| US9732037, Compound 5) Show SMILES Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	US Patent	2.86E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Northwestern University US Patent					Assay Description NOS inhibition assays of representative compounds 1-21 were undertaken, and the results are summarized in Table 1, below. All NOS isoforms were expre...				US Patent US9732037 (2017) BindingDB Entry DOI: 10.7270/Q26W9D6H
Northwestern University US Patent					More data for this Ligand-Target Pair
Nitric oxide synthase, endothelial (Homo sapiens (Human))	BDBM50438639 (CHEMBL2414437 \| US9732037, Compound 5) Show SMILES Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	PDB US Patent	7.11E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Northwestern University US Patent					Assay Description NOS inhibition assays of representative compounds 1-21 were undertaken, and the results are summarized in Table 1, below. All NOS isoforms were expre...				US Patent US9732037 (2017) BindingDB Entry DOI: 10.7270/Q26W9D6H
Northwestern University US Patent					More data for this Ligand-Target Pair				3D Structure (crystal)
Nitric Oxide Synthase, endothelial (Bos taurus (bovine))	BDBM50438639 (CHEMBL2414437 \| US9732037, Compound 5) Show SMILES Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	PDB Article PubMed	1.04E+4	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 bovine eNOS expressed in Escherichia coli using L-arginine as substrate assessed as formation of nitric oxide measured up t...				Bioorg Med Chem 21: 5323-31 (2013) Article DOI: 10.1016/j.bmc.2013.06.014 BindingDB Entry DOI: 10.7270/Q2PZ5B7N
Northwestern University Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
Nitric oxide synthase (bsNOS) (Bacillus subtilis (Firmicutes))	BDBM50438639 (CHEMBL2414437 \| US9732037, Compound 5) Show SMILES Show InChI	PDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	n/a	2.37E+5	n/a	n/a	n/a	n/a	n/a
University of California, Irvine					Assay Description In short, the difference between the imidazole-bound low-spin peak at 430 nm and the inhibitorbound high-spin peak at 395 nm was measured as a functi...				Biochemistry 54: 4075-82 (2015) Article DOI: 10.1021/acs.biochem.5b00431 BindingDB Entry DOI: 10.7270/Q2Q23Z0J
University of California, Irvine					More data for this Ligand-Target Pair				3D Structure (crystal)