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SMILES: Cc1cc(N)nc(COc2cccc(OCC3CCNCC3)c2)c1

InChI Key: InChIKey=PXVODVINMZHSGT-UHFFFAOYSA-N

PDB links: 2 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 = 50438642   

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 (Homo sapiens (Human))	BDBM50438642 (CHEMBL2414432 | US9732037, Compound 3) Show SMILES Cc1cc(N)nc(COc2cccc(OCC3CCNCC3)c2)c1 Show InChI InChI=1S/C19H25N3O2/c1-14-9-16(22-19(20)10-14)13-24-18-4-2-3-17(11-18)23-12-15-5-7-21-8-6-15/h2-4,9-11,15,21H,5-8,12-13H2,1H3,(H2,20,22)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	PDB US Patent	117	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, brain (Rattus norvegicus (rat))	BDBM50438642 (CHEMBL2414432 | US9732037, Compound 3) Show SMILES Cc1cc(N)nc(COc2cccc(OCC3CCNCC3)c2)c1 Show InChI InChI=1S/C19H25N3O2/c1-14-9-16(22-19(20)10-14)13-24-18-4-2-3-17(11-18)23-12-15-5-7-21-8-6-15/h2-4,9-11,15,21H,5-8,12-13H2,1H3,(H2,20,22)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	PDB Article PubMed	117	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
					More data for this Ligand-Target Pair				3D Structure (crystal)
Nitric oxide synthase, inducible (Homo sapiens (Human))	BDBM50438642 (CHEMBL2414432 | US9732037, Compound 3) Show SMILES Cc1cc(N)nc(COc2cccc(OCC3CCNCC3)c2)c1 Show InChI InChI=1S/C19H25N3O2/c1-14-9-16(22-19(20)10-14)13-24-18-4-2-3-17(11-18)23-12-15-5-7-21-8-6-15/h2-4,9-11,15,21H,5-8,12-13H2,1H3,(H2,20,22)	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	1.71E+4	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))	BDBM50438642 (CHEMBL2414432 | US9732037, Compound 3) Show SMILES Cc1cc(N)nc(COc2cccc(OCC3CCNCC3)c2)c1 Show InChI InChI=1S/C19H25N3O2/c1-14-9-16(22-19(20)10-14)13-24-18-4-2-3-17(11-18)23-12-15-5-7-21-8-6-15/h2-4,9-11,15,21H,5-8,12-13H2,1H3,(H2,20,22)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	1.71E+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 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
					More data for this Ligand-Target Pair
Nitric oxide synthase, endothelial (Homo sapiens (Human))	BDBM50438642 (CHEMBL2414432 | US9732037, Compound 3) Show SMILES Cc1cc(N)nc(COc2cccc(OCC3CCNCC3)c2)c1 Show InChI InChI=1S/C19H25N3O2/c1-14-9-16(22-19(20)10-14)13-24-18-4-2-3-17(11-18)23-12-15-5-7-21-8-6-15/h2-4,9-11,15,21H,5-8,12-13H2,1H3,(H2,20,22)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	US Patent	2.80E+4	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, endothelial (Bos taurus (bovine))	BDBM50438642 (CHEMBL2414432 | US9732037, Compound 3) Show SMILES Cc1cc(N)nc(COc2cccc(OCC3CCNCC3)c2)c1 Show InChI InChI=1S/C19H25N3O2/c1-14-9-16(22-19(20)10-14)13-24-18-4-2-3-17(11-18)23-12-15-5-7-21-8-6-15/h2-4,9-11,15,21H,5-8,12-13H2,1H3,(H2,20,22)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	2.80E+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
					More data for this Ligand-Target Pair