BDBM50014716 CHEMBL3262025::US10759791, Compound 8S::US9951014, Name 8S

SMILES: Cc1cc(N)nc(CCc2cncc(c2)[C@@H](CN)Cc2cc(C)cc(N)n2)c1

InChI Key: InChIKey=HKLFDCGBVFYQPQ-QGZVFWFLSA-N

Data: 9 KI

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 9 hits for monomerid = 50014716   

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))	BDBM50014716 (CHEMBL3262025 | US10759791, Compound 8S | US995101...) Show SMILES Cc1cc(N)nc(CCc2cncc(c2)[C@@H](CN)Cc2cc(C)cc(N)n2)c1 |r| Show InChI InChI=1S/C22H28N6/c1-14-5-19(27-21(24)7-14)4-3-16-9-18(13-26-12-16)17(11-23)10-20-6-15(2)8-22(25)28-20/h5-9,12-13,17H,3-4,10-11,23H2,1-2H3,(H2,24,27)(H2,25,28)/t17-/m1/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	70	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Astex					Assay Description The NOSs isoform assays involved subjecting 3-8 to an oxyhemoglobin NO capture assay using a Biotek Gen5™ microplate reader. IC50 values for each com...				J Med Chem 52: 379-88 (2009) BindingDB Entry DOI: 10.7270/Q21N83G1
					More data for this Ligand-Target Pair				3D Structure (crystal)
Nitric-oxide synthase, brain (Rattus norvegicus (rat))	BDBM50014716 (CHEMBL3262025 | US10759791, Compound 8S | US995101...) Show SMILES Cc1cc(N)nc(CCc2cncc(c2)[C@@H](CN)Cc2cc(C)cc(N)n2)c1 |r| Show InChI InChI=1S/C22H28N6/c1-14-5-19(27-21(24)7-14)4-3-16-9-18(13-26-12-16)17(11-23)10-20-6-15(2)8-22(25)28-20/h5-9,12-13,17H,3-4,10-11,23H2,1-2H3,(H2,24,27)(H2,25,28)/t17-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	70	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 purified rat nNOS assessed as inhibition of nitric oxide-mediated oxidation of hemoglobin-A by hemoglobin capture assay				J Med Chem 57: 4382-96 (2014) Article DOI: 10.1021/jm5004182 BindingDB Entry DOI: 10.7270/Q21R6S26
					More data for this Ligand-Target Pair				3D Structure (crystal)
Nitric-oxide synthase, brain (Rattus norvegicus (rat))	BDBM50014716 (CHEMBL3262025 | US10759791, Compound 8S | US995101...) Show SMILES Cc1cc(N)nc(CCc2cncc(c2)[C@@H](CN)Cc2cc(C)cc(N)n2)c1 |r| Show InChI InChI=1S/C22H28N6/c1-14-5-19(27-21(24)7-14)4-3-16-9-18(13-26-12-16)17(11-23)10-20-6-15(2)8-22(25)28-20/h5-9,12-13,17H,3-4,10-11,23H2,1-2H3,(H2,24,27)(H2,25,28)/t17-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB US Patent	70	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Northwestern University US Patent					Assay Description Enzyme inhibition was evaluated by measuring NO production with the hemoglobin capture assay, which was performed with purified NOSs in 96-well plate...				US Patent US10759791 (2020)
					More data for this Ligand-Target Pair				3D Structure (crystal)
Nitric Oxide Synthase, inducible (Mus musculus (mouse))	BDBM50014716 (CHEMBL3262025 | US10759791, Compound 8S | US995101...) Show SMILES Cc1cc(N)nc(CCc2cncc(c2)[C@@H](CN)Cc2cc(C)cc(N)n2)c1 |r| Show InChI InChI=1S/C22H28N6/c1-14-5-19(27-21(24)7-14)4-3-16-9-18(13-26-12-16)17(11-23)10-20-6-15(2)8-22(25)28-20/h5-9,12-13,17H,3-4,10-11,23H2,1-2H3,(H2,24,27)(H2,25,28)/t17-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	Article PubMed	4.39E+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 purified mouse iNOS assessed as inhibition of nitric oxide-mediated oxidation of hemoglobin-A by hemoglobin capture assay				J Med Chem 57: 4382-96 (2014) Article DOI: 10.1021/jm5004182 BindingDB Entry DOI: 10.7270/Q21R6S26
					More data for this Ligand-Target Pair
Nitric oxide synthase, inducible (Homo sapiens (Human))	BDBM50014716 (CHEMBL3262025 | US10759791, Compound 8S | US995101...) Show SMILES Cc1cc(N)nc(CCc2cncc(c2)[C@@H](CN)Cc2cc(C)cc(N)n2)c1 |r| Show InChI InChI=1S/C22H28N6/c1-14-5-19(27-21(24)7-14)4-3-16-9-18(13-26-12-16)17(11-23)10-20-6-15(2)8-22(25)28-20/h5-9,12-13,17H,3-4,10-11,23H2,1-2H3,(H2,24,27)(H2,25,28)/t17-/m1/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	4.39E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Astex					Assay Description The NOSs isoform assays involved subjecting 3-8 to an oxyhemoglobin NO capture assay using a Biotek Gen5™ microplate reader. IC50 values for each com...				J Med Chem 52: 379-88 (2009) BindingDB Entry DOI: 10.7270/Q21N83G1
					More data for this Ligand-Target Pair
Nitric oxide synthase, inducible (Mus musculus (mouse))	BDBM50014716 (CHEMBL3262025 | US10759791, Compound 8S | US995101...) Show SMILES Cc1cc(N)nc(CCc2cncc(c2)[C@@H](CN)Cc2cc(C)cc(N)n2)c1 |r| Show InChI InChI=1S/C22H28N6/c1-14-5-19(27-21(24)7-14)4-3-16-9-18(13-26-12-16)17(11-23)10-20-6-15(2)8-22(25)28-20/h5-9,12-13,17H,3-4,10-11,23H2,1-2H3,(H2,24,27)(H2,25,28)/t17-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	US Patent	4.39E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Northwestern University US Patent					Assay Description Enzyme inhibition was evaluated by measuring NO production with the hemoglobin capture assay, which was performed with purified NOSs in 96-well plate...				US Patent US10759791 (2020)
					More data for this Ligand-Target Pair
Nitric Oxide Synthase, endothelial (Bos taurus (bovine))	BDBM50014716 (CHEMBL3262025 | US10759791, Compound 8S | US995101...) Show SMILES Cc1cc(N)nc(CCc2cncc(c2)[C@@H](CN)Cc2cc(C)cc(N)n2)c1 |r| Show InChI InChI=1S/C22H28N6/c1-14-5-19(27-21(24)7-14)4-3-16-9-18(13-26-12-16)17(11-23)10-20-6-15(2)8-22(25)28-20/h5-9,12-13,17H,3-4,10-11,23H2,1-2H3,(H2,24,27)(H2,25,28)/t17-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	1.94E+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 purified bovine eNOS assessed as inhibition of nitric oxide-mediated oxidation of hemoglobin-A by hemoglobin capture assay				J Med Chem 57: 4382-96 (2014) Article DOI: 10.1021/jm5004182 BindingDB Entry DOI: 10.7270/Q21R6S26
					More data for this Ligand-Target Pair				3D Structure (crystal)
Nitric oxide synthase, endothelial (Homo sapiens (Human))	BDBM50014716 (CHEMBL3262025 | US10759791, Compound 8S | US995101...) Show SMILES Cc1cc(N)nc(CCc2cncc(c2)[C@@H](CN)Cc2cc(C)cc(N)n2)c1 |r| Show InChI InChI=1S/C22H28N6/c1-14-5-19(27-21(24)7-14)4-3-16-9-18(13-26-12-16)17(11-23)10-20-6-15(2)8-22(25)28-20/h5-9,12-13,17H,3-4,10-11,23H2,1-2H3,(H2,24,27)(H2,25,28)/t17-/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB US Patent	1.94E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Astex					Assay Description The NOSs isoform assays involved subjecting 3-8 to an oxyhemoglobin NO capture assay using a Biotek Gen5™ microplate reader. IC50 values for each com...				J Med Chem 52: 379-88 (2009) BindingDB Entry DOI: 10.7270/Q21N83G1
					More data for this Ligand-Target Pair				3D Structure (crystal)
Nitric-oxide synthase, endothelial (Bos taurus (bovine))	BDBM50014716 (CHEMBL3262025 | US10759791, Compound 8S | US995101...) Show SMILES Cc1cc(N)nc(CCc2cncc(c2)[C@@H](CN)Cc2cc(C)cc(N)n2)c1 |r| Show InChI InChI=1S/C22H28N6/c1-14-5-19(27-21(24)7-14)4-3-16-9-18(13-26-12-16)17(11-23)10-20-6-15(2)8-22(25)28-20/h5-9,12-13,17H,3-4,10-11,23H2,1-2H3,(H2,24,27)(H2,25,28)/t17-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB US Patent	1.94E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Northwestern University US Patent					Assay Description Enzyme inhibition was evaluated by measuring NO production with the hemoglobin capture assay, which was performed with purified NOSs in 96-well plate...				US Patent US10759791 (2020)
					More data for this Ligand-Target Pair				3D Structure (crystal)