BDBM50093348 CHEMBL3586663::US9951014, Name 19b

SMILES: CNCCN(C)c1cc(F)cc(CCc2cc(C)cc(N)n2)c1

InChI Key: InChIKey=ZVNKMLXKHZSKMN-UHFFFAOYSA-N

Data: 8 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 8 hits for monomerid = 50093348   

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))	BDBM50093348 (CHEMBL3586663 | US9951014, Name 19b) Show SMILES CNCCN(C)c1cc(F)cc(CCc2cc(C)cc(N)n2)c1 Show InChI InChI=1S/C18H25FN4/c1-13-8-16(22-18(20)9-13)5-4-14-10-15(19)12-17(11-14)23(3)7-6-21-2/h8-12,21H,4-7H2,1-3H3,(H2,20,22)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem	PDB PubMed	34	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 expressed in Escherichia coli by oxyhemoglobin NO assay				J Med Chem 58: 5548-60 (2015) BindingDB Entry DOI: 10.7270/Q2319XN0
					More data for this Ligand-Target Pair				3D Structure (crystal)
Nitric-oxide synthase, brain (Rattus norvegicus (rat))	BDBM50093348 (CHEMBL3586663 | US9951014, Name 19b) Show SMILES CNCCN(C)c1cc(F)cc(CCc2cc(C)cc(N)n2)c1 Show InChI InChI=1S/C18H25FN4/c1-13-8-16(22-18(20)9-13)5-4-14-10-15(19)12-17(11-14)23(3)7-6-21-2/h8-12,21H,4-7H2,1-3H3,(H2,20,22)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem	PDB US Patent	34	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 (Homo sapiens (Human))	BDBM50093348 (CHEMBL3586663 | US9951014, Name 19b) Show SMILES CNCCN(C)c1cc(F)cc(CCc2cc(C)cc(N)n2)c1 Show InChI InChI=1S/C18H25FN4/c1-13-8-16(22-18(20)9-13)5-4-14-10-15(19)12-17(11-14)23(3)7-6-21-2/h8-12,21H,4-7H2,1-3H3,(H2,20,22)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem	PDB US Patent	105	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 (Homo sapiens (Human))	BDBM50093348 (CHEMBL3586663 | US9951014, Name 19b) Show SMILES CNCCN(C)c1cc(F)cc(CCc2cc(C)cc(N)n2)c1 Show InChI InChI=1S/C18H25FN4/c1-13-8-16(22-18(20)9-13)5-4-14-10-15(19)12-17(11-14)23(3)7-6-21-2/h8-12,21H,4-7H2,1-3H3,(H2,20,22)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem	PDB PubMed	105	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 recombinant nNOS expressed in Escherichia coli by oxyhemoglobin NO assay				J Med Chem 58: 5548-60 (2015) BindingDB Entry DOI: 10.7270/Q2319XN0
					More data for this Ligand-Target Pair				3D Structure (crystal)
Nitric oxide synthase, inducible (Homo sapiens (Human))	BDBM50093348 (CHEMBL3586663 | US9951014, Name 19b) Show SMILES CNCCN(C)c1cc(F)cc(CCc2cc(C)cc(N)n2)c1 Show InChI InChI=1S/C18H25FN4/c1-13-8-16(22-18(20)9-13)5-4-14-10-15(19)12-17(11-14)23(3)7-6-21-2/h8-12,21H,4-7H2,1-3H3,(H2,20,22)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem	US Patent	5.56E+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))	BDBM50093348 (CHEMBL3586663 | US9951014, Name 19b) Show SMILES CNCCN(C)c1cc(F)cc(CCc2cc(C)cc(N)n2)c1 Show InChI InChI=1S/C18H25FN4/c1-13-8-16(22-18(20)9-13)5-4-14-10-15(19)12-17(11-14)23(3)7-6-21-2/h8-12,21H,4-7H2,1-3H3,(H2,20,22)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem	PubMed	5.56E+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 expressed in Escherichia coli by oxyhemoglobin NO assay				J Med Chem 58: 5548-60 (2015) BindingDB Entry DOI: 10.7270/Q2319XN0
					More data for this Ligand-Target Pair
Nitric Oxide Synthase, endothelial (Bos taurus (bovine))	BDBM50093348 (CHEMBL3586663 | US9951014, Name 19b) Show SMILES CNCCN(C)c1cc(F)cc(CCc2cc(C)cc(N)n2)c1 Show InChI InChI=1S/C18H25FN4/c1-13-8-16(22-18(20)9-13)5-4-14-10-15(19)12-17(11-14)23(3)7-6-21-2/h8-12,21H,4-7H2,1-3H3,(H2,20,22)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem	PDB PubMed	3.02E+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 bovine recombinant eNOS expressed in Escherichia coli by oxyhemoglobin NO assay				J Med Chem 58: 5548-60 (2015) BindingDB Entry DOI: 10.7270/Q2319XN0
					More data for this Ligand-Target Pair				3D Structure (crystal)
Nitric oxide synthase, endothelial (Homo sapiens (Human))	BDBM50093348 (CHEMBL3586663 | US9951014, Name 19b) Show SMILES CNCCN(C)c1cc(F)cc(CCc2cc(C)cc(N)n2)c1 Show InChI InChI=1S/C18H25FN4/c1-13-8-16(22-18(20)9-13)5-4-14-10-15(19)12-17(11-14)23(3)7-6-21-2/h8-12,21H,4-7H2,1-3H3,(H2,20,22)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem	PDB US Patent	3.02E+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)