BDBM50441008 CHEMBL2430150::US9732037, Compound 20

SMILES: C[C@H](OCc1cc(C)cc(N)n1)[C@@H](N)COCc1cc(C)cc(N)n1

InChI Key: InChIKey=BGQWILAWEWZMTG-BBRMVZONSA-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 = 50441008   

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))	BDBM50441008 (CHEMBL2430150 | US9732037, Compound 20) Show SMILES C[C@H](OCc1cc(C)cc(N)n1)[C@@H](N)COCc1cc(C)cc(N)n1 |r| Show InChI InChI=1S/C18H27N5O2/c1-11-4-14(22-17(20)6-11)8-24-10-16(19)13(3)25-9-15-5-12(2)7-18(21)23-15/h4-7,13,16H,8-10,19H2,1-3H3,(H2,20,22)(H2,21,23)/t13-,16-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	PDB Article PubMed	37	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 using L-arginine as substrate up to 180 seconds by hemoglobin capture assay				Bioorg Med Chem Lett 23: 5674-9 (2013) Article DOI: 10.1016/j.bmcl.2013.08.034 BindingDB Entry DOI: 10.7270/Q2MC91G3
					More data for this Ligand-Target Pair				3D Structure (crystal)
Nitric oxide synthase, brain (Homo sapiens (Human))	BDBM50441008 (CHEMBL2430150 | US9732037, Compound 20) Show SMILES C[C@H](OCc1cc(C)cc(N)n1)[C@@H](N)COCc1cc(C)cc(N)n1 |r| Show InChI InChI=1S/C18H27N5O2/c1-11-4-14(22-17(20)6-11)8-24-10-16(19)13(3)25-9-15-5-12(2)7-18(21)23-15/h4-7,13,16H,8-10,19H2,1-3H3,(H2,20,22)(H2,21,23)/t13-,16-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	PDB US Patent	37	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, inducible (Mus musculus (mouse))	BDBM50441008 (CHEMBL2430150 | US9732037, Compound 20) Show SMILES C[C@H](OCc1cc(C)cc(N)n1)[C@@H](N)COCc1cc(C)cc(N)n1 |r| Show InChI InChI=1S/C18H27N5O2/c1-11-4-14(22-17(20)6-11)8-24-10-16(19)13(3)25-9-15-5-12(2)7-18(21)23-15/h4-7,13,16H,8-10,19H2,1-3H3,(H2,20,22)(H2,21,23)/t13-,16-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	2.26E+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 using L-arginine as substrate up to 180 seconds by hemoglobin capture assay				Bioorg Med Chem Lett 23: 5674-9 (2013) Article DOI: 10.1016/j.bmcl.2013.08.034 BindingDB Entry DOI: 10.7270/Q2MC91G3
					More data for this Ligand-Target Pair
Nitric oxide synthase, inducible (Homo sapiens (Human))	BDBM50441008 (CHEMBL2430150 | US9732037, Compound 20) Show SMILES C[C@H](OCc1cc(C)cc(N)n1)[C@@H](N)COCc1cc(C)cc(N)n1 |r| Show InChI InChI=1S/C18H27N5O2/c1-11-4-14(22-17(20)6-11)8-24-10-16(19)13(3)25-9-15-5-12(2)7-18(21)23-15/h4-7,13,16H,8-10,19H2,1-3H3,(H2,20,22)(H2,21,23)/t13-,16-/m0/s1	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	2.26E+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, endothelial (Bos taurus (bovine))	BDBM50441008 (CHEMBL2430150 | US9732037, Compound 20) Show SMILES C[C@H](OCc1cc(C)cc(N)n1)[C@@H](N)COCc1cc(C)cc(N)n1 |r| Show InChI InChI=1S/C18H27N5O2/c1-11-4-14(22-17(20)6-11)8-24-10-16(19)13(3)25-9-15-5-12(2)7-18(21)23-15/h4-7,13,16H,8-10,19H2,1-3H3,(H2,20,22)(H2,21,23)/t13-,16-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	PDB Article PubMed	2.54E+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 expressed in Escherichia coli using L-arginine as substrate up to 180 seconds by hemoglobin capture assay				Bioorg Med Chem Lett 23: 5674-9 (2013) Article DOI: 10.1016/j.bmcl.2013.08.034 BindingDB Entry DOI: 10.7270/Q2MC91G3
					More data for this Ligand-Target Pair				3D Structure (crystal)
Nitric oxide synthase, endothelial (Homo sapiens (Human))	BDBM50441008 (CHEMBL2430150 | US9732037, Compound 20) Show SMILES C[C@H](OCc1cc(C)cc(N)n1)[C@@H](N)COCc1cc(C)cc(N)n1 |r| Show InChI InChI=1S/C18H27N5O2/c1-11-4-14(22-17(20)6-11)8-24-10-16(19)13(3)25-9-15-5-12(2)7-18(21)23-15/h4-7,13,16H,8-10,19H2,1-3H3,(H2,20,22)(H2,21,23)/t13-,16-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	PDB US Patent	3.04E+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)