BindingDB PrimarySearch

BDBM50124535 1-(6-CYANO-3-PYRIDYLCARBONYL)-5',8'-DIFLUOROSPIRO[PIPERIDINE-4,2'(1'H)-QUINAZOLINE]-4'-AMINE::5-(4'-amino-5',8'-difluoro-1'H-spiro[piperidine-4,2'-quinazoline]-1-ylcarbonyl)picolinonitrile::5-(4-Amino-5,8-difluorospiro[1H-quinazoline-2,4'-piperidine]-1'-carbonyl)pyridine-2-carbonitrile, 3::5-[(4'-amino-5',8'-difluoro-1H,1'H-spiro[piperidine-4,2'-quinazolin]-1-yl)carbonyl]pyridine-2-carbonitrile::5-[4'-amino-5',8'-difluorospiro[hexahydropyridine-4,2'-(1',2'-dihydroquinazoline)]-1-ylcarbonyl]-2-pyridinecarbonitrile::AR-C102222::CHEMBL447183

SMILES: NC1=NC2(CCN(CC2)C(=O)c2ccc(nc2)C#N)Nc2c(F)ccc(F)c12

InChI Key: InChIKey=GIZYIOOBBUHOBS-UHFFFAOYSA-N

Data: 17 IC50

PDB links: 1 PDB ID matches this monomer.

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 17 hits for monomerid = 50124535
Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/mole	IC50 nM	Kd nM	EC50/IC50 nM	k_off s^-1	k_on M^-1s^-1	pH	Temp °C
Nitric oxide synthase, inducible (Homo sapiens (Human))	BDBM50124535 (1-(6-CYANO-3-PYRIDYLCARBONYL)-5',8'-DIFLUOROSPIRO[...) Show SMILES Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	35	n/a	n/a	n/a	n/a	7.0	37
The Scripps Research Institute					Assay Description Nitric oxide formation from NOS was monitored by the hemoglobin capture assay. The assay was initiated by addition of enzyme and was monitored at 401...				Nat Chem Biol 4: 700-7 (2008) Article DOI: 10.1038/nchembio.115 BindingDB Entry DOI: 10.7270/Q2SB443Q
The Scripps Research Institute					More data for this Ligand-Target Pair				3D Structure (crystal)
Nitric oxide synthase, brain (Homo sapiens (Human))	BDBM50124535 (1-(6-CYANO-3-PYRIDYLCARBONYL)-5',8'-DIFLUOROSPIRO[...) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	741	n/a	n/a	n/a	n/a	n/a	n/a
Nycomed GmbH Curated by ChEMBL					Assay Description Inhibition of human nNOS assessed as inhibition of [3H]L-arginine to [3H]L-citrulline conversion by scintillation counting				Bioorg Med Chem Lett 21: 4228-32 (2011) Article DOI: 10.1016/j.bmcl.2011.05.073 BindingDB Entry DOI: 10.7270/Q2H996GJ
Nycomed GmbH Curated by ChEMBL					More data for this Ligand-Target Pair
Nitric oxide synthase, brain (Homo sapiens (Human))	BDBM50124535 (1-(6-CYANO-3-PYRIDYLCARBONYL)-5',8'-DIFLUOROSPIRO[...) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	790	n/a	n/a	n/a	n/a	7.0	37
The Scripps Research Institute					Assay Description Nitric oxide formation from NOS was monitored by the hemoglobin capture assay. The assay was initiated by addition of enzyme and was monitored at 401...				Nat Chem Biol 4: 700-7 (2008) Article DOI: 10.1038/nchembio.115 BindingDB Entry DOI: 10.7270/Q2SB443Q
The Scripps Research Institute					More data for this Ligand-Target Pair
Nitric oxide synthase, inducible (Homo sapiens (Human))	BDBM50124535 (1-(6-CYANO-3-PYRIDYLCARBONYL)-5',8'-DIFLUOROSPIRO[...) Show SMILES Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	37	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca R&D Charnwood Curated by ChEMBL					Assay Description In vitro inhibition of human Inducible nitric oxide synthase.				J Med Chem 47: 3320-3 (2004) Article DOI: 10.1021/jm031035n BindingDB Entry DOI: 10.7270/Q25M656D
AstraZeneca R&D Charnwood Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
Nitric oxide synthase, brain (Homo sapiens (Human))	BDBM50124535 (1-(6-CYANO-3-PYRIDYLCARBONYL)-5',8'-DIFLUOROSPIRO[...) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	740	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca R&D Charnwood Curated by ChEMBL					Assay Description In vitro inhibition of human neuronal nitric oxide synthase.				J Med Chem 47: 3320-3 (2004) Article DOI: 10.1021/jm031035n BindingDB Entry DOI: 10.7270/Q25M656D
AstraZeneca R&D Charnwood Curated by ChEMBL					More data for this Ligand-Target Pair
Nitric oxide synthase, endothelial (Homo sapiens (Human))	BDBM50124535 (1-(6-CYANO-3-PYRIDYLCARBONYL)-5',8'-DIFLUOROSPIRO[...) Show SMILES Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca R&D Charnwood Curated by ChEMBL					Assay Description In vitro inhibition of human endothelial nitric oxide synthase.				J Med Chem 47: 3320-3 (2004) Article DOI: 10.1021/jm031035n BindingDB Entry DOI: 10.7270/Q25M656D
AstraZeneca R&D Charnwood Curated by ChEMBL					More data for this Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM50124535 (1-(6-CYANO-3-PYRIDYLCARBONYL)-5',8'-DIFLUOROSPIRO[...) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	100	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Charnwood Curated by ChEMBL					Assay Description Inhibition of human ERG				Bioorg Med Chem Lett 21: 2468-71 (2011) Article DOI: 10.1016/j.bmcl.2011.02.061 BindingDB Entry DOI: 10.7270/Q29G5N4S
AstraZeneca Charnwood Curated by ChEMBL					More data for this Ligand-Target Pair
Nitric oxide synthase, inducible (Homo sapiens (Human))	BDBM50124535 (1-(6-CYANO-3-PYRIDYLCARBONYL)-5',8'-DIFLUOROSPIRO[...) Show SMILES Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Charnwood Curated by ChEMBL					Assay Description Inhibition of iNOS in intact human DLD1 cells assessed as nitric oxide production				Bioorg Med Chem Lett 21: 2468-71 (2011) Article DOI: 10.1016/j.bmcl.2011.02.061 BindingDB Entry DOI: 10.7270/Q29G5N4S
AstraZeneca Charnwood Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
Nitric oxide synthase, inducible (Homo sapiens (Human))	BDBM50124535 (1-(6-CYANO-3-PYRIDYLCARBONYL)-5',8'-DIFLUOROSPIRO[...) Show SMILES Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	41	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Charnwood Curated by ChEMBL					Assay Description Inhibition of human recombinant iNOS				Bioorg Med Chem Lett 21: 2468-71 (2011) Article DOI: 10.1016/j.bmcl.2011.02.061 BindingDB Entry DOI: 10.7270/Q29G5N4S
AstraZeneca Charnwood Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
Nitric oxide synthase, brain (Homo sapiens (Human))	BDBM50124535 (1-(6-CYANO-3-PYRIDYLCARBONYL)-5',8'-DIFLUOROSPIRO[...) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca R& D Charnwood Curated by ChEMBL					Assay Description Inhibitory activity against human neuronal nitiric oxide synthase				J Med Chem 46: 913-6 (2003) Article DOI: 10.1021/jm0255926 BindingDB Entry DOI: 10.7270/Q2S75H3M
AstraZeneca R& D Charnwood Curated by ChEMBL					More data for this Ligand-Target Pair
Nitric oxide synthase, inducible (Homo sapiens (Human))	BDBM50124535 (1-(6-CYANO-3-PYRIDYLCARBONYL)-5',8'-DIFLUOROSPIRO[...) Show SMILES Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	37	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca R& D Charnwood Curated by ChEMBL					Assay Description Inhibitory activity of compound against human inducible nitiric oxide synthase				J Med Chem 46: 913-6 (2003) Article DOI: 10.1021/jm0255926 BindingDB Entry DOI: 10.7270/Q2S75H3M
AstraZeneca R& D Charnwood Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
Nitric oxide synthase, inducible (Homo sapiens (Human))	BDBM50124535 (1-(6-CYANO-3-PYRIDYLCARBONYL)-5',8'-DIFLUOROSPIRO[...) Show SMILES Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	170	n/a	n/a	n/a	n/a	n/a	n/a
Adolor Corporation Curated by ChEMBL					Assay Description Inhibition of human iNOS expressed in human DLD1 cells after 1 hr				Bioorg Med Chem Lett 18: 336-43 (2008) Article DOI: 10.1016/j.bmcl.2007.10.073 BindingDB Entry DOI: 10.7270/Q2H9961Q
Adolor Corporation Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
Nitric oxide synthase, brain (Homo sapiens (Human))	BDBM50124535 (1-(6-CYANO-3-PYRIDYLCARBONYL)-5',8'-DIFLUOROSPIRO[...) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	840	n/a	n/a	n/a	n/a	n/a	n/a
Adolor Corporation Curated by ChEMBL					Assay Description Inhibition of human nNOS expressed in insect SF9 cells after 1 hr				Bioorg Med Chem Lett 18: 336-43 (2008) Article DOI: 10.1016/j.bmcl.2007.10.073 BindingDB Entry DOI: 10.7270/Q2H9961Q
Adolor Corporation Curated by ChEMBL					More data for this Ligand-Target Pair
Nitric oxide synthase, inducible (Homo sapiens (Human))	BDBM50124535 (1-(6-CYANO-3-PYRIDYLCARBONYL)-5',8'-DIFLUOROSPIRO[...) Show SMILES Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	210	n/a	n/a	n/a	n/a	n/a	n/a
Adolor Corporation Curated by ChEMBL					Assay Description Inhibition of cytokine-induced iNOS activity in human DLD1 cells after 24 hrs				Bioorg Med Chem Lett 18: 336-43 (2008) Article DOI: 10.1016/j.bmcl.2007.10.073 BindingDB Entry DOI: 10.7270/Q2H9961Q
Adolor Corporation Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
Nitric oxide synthase, inducible (Homo sapiens (Human))	BDBM50124535 (1-(6-CYANO-3-PYRIDYLCARBONYL)-5',8'-DIFLUOROSPIRO[...) Show SMILES Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	37.1	n/a	n/a	n/a	n/a	n/a	n/a
Nycomed GmbH Curated by ChEMBL					Assay Description Inhibition of human iNOS assessed as inhibition of [3H]L-arginine to [3H]L-citrulline conversion by scintillation counting				Bioorg Med Chem Lett 21: 4228-32 (2011) Article DOI: 10.1016/j.bmcl.2011.05.073 BindingDB Entry DOI: 10.7270/Q2H996GJ
Nycomed GmbH Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
Nitric oxide synthase, endothelial (Homo sapiens (Human))	BDBM50124535 (1-(6-CYANO-3-PYRIDYLCARBONYL)-5',8'-DIFLUOROSPIRO[...) Show SMILES Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
Nycomed GmbH Curated by ChEMBL					Assay Description Inhibition of human eNOS assessed as inhibition of [3H]L-arginine to [3H]L-citrulline conversion by scintillation counting				Bioorg Med Chem Lett 21: 4228-32 (2011) Article DOI: 10.1016/j.bmcl.2011.05.073 BindingDB Entry DOI: 10.7270/Q2H996GJ
Nycomed GmbH Curated by ChEMBL					More data for this Ligand-Target Pair
Nitric oxide synthase, endothelial (Homo sapiens (Human))	BDBM50124535 (1-(6-CYANO-3-PYRIDYLCARBONYL)-5',8'-DIFLUOROSPIRO[...) Show SMILES Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a	7.0	37
The Scripps Research Institute					Assay Description Nitric oxide formation from NOS was monitored by the hemoglobin capture assay. The assay was initiated by addition of enzyme and was monitored at 401...				Nat Chem Biol 4: 700-7 (2008) Article DOI: 10.1038/nchembio.115 BindingDB Entry DOI: 10.7270/Q2SB443Q
The Scripps Research Institute					More data for this Ligand-Target Pair