BDBM50446252 CHEMBL3109186::US9732037, Compound 6

SMILES: Cc1cc(N)nc(COC[C@@H]2C[C@H](CN2)OCc2cc(C)cc(N)n2)c1

InChI Key: InChIKey=NUKSCYDKRQJOFO-WMLDXEAASA-N

Data: 6 KI

PDB links: 3 PDB IDs match this monomer.

Find this compound or compounds like it in BindingDB or PDB:

Substructure Similarity at least:  must be >=0.5 Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 6 hits for monomerid = 50446252   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/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))	BDBM50446252 (CHEMBL3109186 | US9732037, Compound 6) Show SMILES Cc1cc(N)nc(COC[C@@H]2C[C@H](CN2)OCc2cc(C)cc(N)n2)c1 |r| Show InChI InChI=1S/C19H27N5O2/c1-12-3-15(23-18(20)5-12)10-25-9-14-7-17(8-22-14)26-11-16-4-13(2)6-19(21)24-16/h3-6,14,17,22H,7-11H2,1-2H3,(H2,20,23)(H2,21,24)/t14-,17+/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	26	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 recombinant nNOS overexpressed in Escherichia coli using L-arginine as substrate assessed as formation of NO-hemoglobin complex mea...				ACS Med Chem Lett 5: 56-60 (2014) Article DOI: 10.1021/ml400381s BindingDB Entry DOI: 10.7270/Q2GT5PMG
					More data for this Ligand-Target Pair				3D Structure (crystal)
Nitric oxide synthase, brain (Homo sapiens (Human))	BDBM50446252 (CHEMBL3109186 | US9732037, Compound 6) Show SMILES Cc1cc(N)nc(COC[C@@H]2C[C@H](CN2)OCc2cc(C)cc(N)n2)c1 |r| Show InChI InChI=1S/C19H27N5O2/c1-12-3-15(23-18(20)5-12)10-25-9-14-7-17(8-22-14)26-11-16-4-13(2)6-19(21)24-16/h3-6,14,17,22H,7-11H2,1-2H3,(H2,20,23)(H2,21,24)/t14-,17+/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB US Patent	26	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
					More data for this Ligand-Target Pair				3D Structure (crystal)
Nitric oxide synthase, endothelial (Homo sapiens (Human))	BDBM50446252 (CHEMBL3109186 | US9732037, Compound 6) Show SMILES Cc1cc(N)nc(COC[C@@H]2C[C@H](CN2)OCc2cc(C)cc(N)n2)c1 |r| Show InChI InChI=1S/C19H27N5O2/c1-12-3-15(23-18(20)5-12)10-25-9-14-7-17(8-22-14)26-11-16-4-13(2)6-19(21)24-16/h3-6,14,17,22H,7-11H2,1-2H3,(H2,20,23)(H2,21,24)/t14-,17+/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB US Patent	2.18E+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
					More data for this Ligand-Target Pair				3D Structure (crystal)
Nitric oxide synthase, endothelial (Bos taurus (bovine))	BDBM50446252 (CHEMBL3109186 | US9732037, Compound 6) Show SMILES Cc1cc(N)nc(COC[C@@H]2C[C@H](CN2)OCc2cc(C)cc(N)n2)c1 |r| Show InChI InChI=1S/C19H27N5O2/c1-12-3-15(23-18(20)5-12)10-25-9-14-7-17(8-22-14)26-11-16-4-13(2)6-19(21)24-16/h3-6,14,17,22H,7-11H2,1-2H3,(H2,20,23)(H2,21,24)/t14-,17+/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	2.18E+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 bovine recombinant eNOS overexpressed in Escherichia coli using L-arginine as substrate assessed as formation of NO-hemoglobin complex ...				ACS Med Chem Lett 5: 56-60 (2014) Article DOI: 10.1021/ml400381s BindingDB Entry DOI: 10.7270/Q2GT5PMG
					More data for this Ligand-Target Pair				3D Structure (crystal)
Nitric oxide synthase, inducible (Homo sapiens (Human))	BDBM50446252 (CHEMBL3109186 | US9732037, Compound 6) Show SMILES Cc1cc(N)nc(COC[C@@H]2C[C@H](CN2)OCc2cc(C)cc(N)n2)c1 |r| Show InChI InChI=1S/C19H27N5O2/c1-12-3-15(23-18(20)5-12)10-25-9-14-7-17(8-22-14)26-11-16-4-13(2)6-19(21)24-16/h3-6,14,17,22H,7-11H2,1-2H3,(H2,20,23)(H2,21,24)/t14-,17+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	US Patent	2.27E+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
					More data for this Ligand-Target Pair
Nitric oxide synthase, inducible (Mus musculus (mouse))	BDBM50446252 (CHEMBL3109186 | US9732037, Compound 6) Show SMILES Cc1cc(N)nc(COC[C@@H]2C[C@H](CN2)OCc2cc(C)cc(N)n2)c1 |r| Show InChI InChI=1S/C19H27N5O2/c1-12-3-15(23-18(20)5-12)10-25-9-14-7-17(8-22-14)26-11-16-4-13(2)6-19(21)24-16/h3-6,14,17,22H,7-11H2,1-2H3,(H2,20,23)(H2,21,24)/t14-,17+/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	Article PubMed	2.27E+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 mouse recombinant iNOS overexpressed in Escherichia coli using L-arginine as substrate assessed as formation of NO-hemoglobin complex m...				ACS Med Chem Lett 5: 56-60 (2014) Article DOI: 10.1021/ml400381s BindingDB Entry DOI: 10.7270/Q2GT5PMG
					More data for this Ligand-Target Pair