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SMILES: Clc1cccc(CNCCc2ccc(NC(=N)c3cccs3)cc2)c1

InChI Key: InChIKey=ZZVGLDBDDYESAB-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 5 hits for monomerid = 196649   

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))	BDBM196649 (US9212144, 4) Show SMILES Clc1cccc(CNCCc2ccc(NC(=N)c3cccs3)cc2)c1 Show InChI InChI=1S/C20H20ClN3S/c21-17-4-1-3-16(13-17)14-23-11-10-15-6-8-18(9-7-15)24-20(22)19-5-2-12-25-19/h1-9,12-13,23H,10-11,14H2,(H2,22,24)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	DrugBank PC cid PC sid PDB UniChem	DrugBank PDB US Patent	n/a	n/a	35	n/a	n/a	n/a	n/a	7.4	n/a
Northwestern University US Patent					Assay Description To test for enzyme inhibition, the hemoglobin capture assay was used to measure nitric oxide production. The assay was performed at 37° C. in HEPES b...				US Patent US9212144 (2015) BindingDB Entry DOI: 10.7270/Q2K0732P
					More data for this Ligand-Target Pair				3D Structure (crystal)
Nitric oxide synthase, inducible (Mus musculus (mouse))	BDBM196649 (US9212144, 4) Show SMILES Clc1cccc(CNCCc2ccc(NC(=N)c3cccs3)cc2)c1 Show InChI InChI=1S/C20H20ClN3S/c21-17-4-1-3-16(13-17)14-23-11-10-15-6-8-18(9-7-15)24-20(22)19-5-2-12-25-19/h1-9,12-13,23H,10-11,14H2,(H2,22,24)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	DrugBank PC cid PC sid PDB UniChem	DrugBank PDB US Patent	n/a	n/a	5.00E+3	n/a	n/a	n/a	n/a	7.4	n/a
Northwestern University US Patent					Assay Description To test for enzyme inhibition, the hemoglobin capture assay was used to measure nitric oxide production. The assay was performed at 37° C. in HEPES b...				US Patent US9212144 (2015) BindingDB Entry DOI: 10.7270/Q2K0732P
					More data for this Ligand-Target Pair				3D Structure (crystal)
Nitric oxide synthase, brain (Rattus norvegicus (rat))	BDBM196649 (US9212144, 4) Show SMILES Clc1cccc(CNCCc2ccc(NC(=N)c3cccs3)cc2)c1 Show InChI InChI=1S/C20H20ClN3S/c21-17-4-1-3-16(13-17)14-23-11-10-15-6-8-18(9-7-15)24-20(22)19-5-2-12-25-19/h1-9,12-13,23H,10-11,14H2,(H2,22,24)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	DrugBank PC cid PC sid PDB UniChem	DrugBank PDB PubMed	n/a	n/a	120	n/a	n/a	n/a	n/a	n/a	n/a
Institut Henri Beaufour Curated by ChEMBL					Assay Description Inhibitory concentration tested against neuronal nitric oxide synthase (nNOS ) from rat cerebellum				Bioorg Med Chem Lett 13: 209-12 (2002) BindingDB Entry DOI: 10.7270/Q2K9382B
					More data for this Ligand-Target Pair				3D Structure (crystal)
Nitric oxide synthase, endothelial (Bos taurus (bovine))	BDBM196649 (US9212144, 4) Show SMILES Clc1cccc(CNCCc2ccc(NC(=N)c3cccs3)cc2)c1 Show InChI InChI=1S/C20H20ClN3S/c21-17-4-1-3-16(13-17)14-23-11-10-15-6-8-18(9-7-15)24-20(22)19-5-2-12-25-19/h1-9,12-13,23H,10-11,14H2,(H2,22,24)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	DrugBank PC cid PC sid PDB UniChem	PubMed	n/a	n/a	7.20E+3	n/a	n/a	n/a	n/a	n/a	n/a
Institut Henri Beaufour Curated by ChEMBL					Assay Description Inhibitory concentration tested against bovine endothelial nitric oxide synthase (eNOS)				Bioorg Med Chem Lett 13: 209-12 (2002) BindingDB Entry DOI: 10.7270/Q2K9382B
					More data for this Ligand-Target Pair
Nitric oxide synthase, endothelial (Homo sapiens (Human))	BDBM196649 (US9212144, 4) Show SMILES Clc1cccc(CNCCc2ccc(NC(=N)c3cccs3)cc2)c1 Show InChI InChI=1S/C20H20ClN3S/c21-17-4-1-3-16(13-17)14-23-11-10-15-6-8-18(9-7-15)24-20(22)19-5-2-12-25-19/h1-9,12-13,23H,10-11,14H2,(H2,22,24)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	DrugBank PC cid PC sid PDB UniChem	US Patent	n/a	n/a	3.50E+3	n/a	n/a	n/a	n/a	7.4	n/a
Northwestern University US Patent					Assay Description To test for enzyme inhibition, the hemoglobin capture assay was used to measure nitric oxide production. The assay was performed at 37° C. in HEPES b...				US Patent US9212144 (2015) BindingDB Entry DOI: 10.7270/Q2K0732P
					More data for this Ligand-Target Pair