Compile Data Set for Download or QSAR

Found 56 hits Enz. Inhib. hit(s) with all data for entry = 50033128   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kJ/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Nitric oxide synthase, inducible (Homo sapiens (Human))	BDBM50340003 ((R)-2-(3-amino-1-phenylpropylthio)-6-methylnicotin...) Show SMILES Cc1ccc(C#N)c(S[C@H](CCN)c2ccccc2)n1 |r| Show InChI InChI=1S/C16H17N3S/c1-12-7-8-14(11-18)16(19-12)20-15(9-10-17)13-5-3-2-4-6-13/h2-8,15H,9-10,17H2,1H3/t15-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	4	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
					More data for this Ligand-Target Pair
Nitric oxide synthase, inducible (Homo sapiens (Human))	BDBM50339997 ((R)-2-(3-amino-1-phenylpropoxy)-4-chlorobenzonitri...) Show SMILES NCC[C@@H](Oc1cc(Cl)ccc1C#N)c1ccccc1 |r| Show InChI InChI=1S/C16H15ClN2O/c17-14-7-6-13(11-19)16(10-14)20-15(8-9-18)12-4-2-1-3-5-12/h1-7,10,15H,8-9,18H2/t15-/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	PDB Article PubMed	n/a	n/a	4	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
					More data for this Ligand-Target Pair				3D Structure (crystal)
Nitric oxide synthase, inducible (Homo sapiens (Human))	BDBM50339998 ((R)-2-(3-amino-1-phenylpropylthio)-4-chlorobenzoni...) Show SMILES NCC[C@@H](Sc1cc(Cl)ccc1C#N)c1ccccc1 |r| Show InChI InChI=1S/C16H15ClN2S/c17-14-7-6-13(11-19)16(10-14)20-15(8-9-18)12-4-2-1-3-5-12/h1-7,10,15H,8-9,18H2/t15-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	4	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
					More data for this Ligand-Target Pair
Nitric oxide synthase, inducible (Homo sapiens (Human))	BDBM50340004 ((R)-2-(3-amino-1-(isoxazol-5-yl)propoxy)-6-(triflu...) Show SMILES NCC[C@@H](Oc1nc(ccc1C#N)C(F)(F)F)c1ccno1 |r| Show InChI InChI=1S/C13H11F3N4O2/c14-13(15,16)11-2-1-8(7-18)12(20-11)21-9(3-5-17)10-4-6-19-22-10/h1-2,4,6,9H,3,5,17H2/t9-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	5.40	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
					More data for this Ligand-Target Pair
Nitric oxide synthase, inducible (Homo sapiens (Human))	BDBM50340002 (2-[[(1R)-3-Amino-1-phenylpropyl]oxy]-4-chloro-5-fl...) Show SMILES NCC[C@@H](Oc1cc(Cl)c(F)cc1C#N)c1ccccc1 |r| Show InChI InChI=1S/C16H14ClFN2O/c17-13-9-16(12(10-20)8-14(13)18)21-15(6-7-19)11-4-2-1-3-5-11/h1-5,8-9,15H,6-7,19H2/t15-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	6	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
					More data for this Ligand-Target Pair
Nitric oxide synthase, inducible (Homo sapiens (Human))	BDBM50339996 ((R)-4-chloro-2-(3-(methylamino)-1-phenylpropoxy)be...) Show SMILES CNCC[C@@H](Oc1cc(Cl)ccc1C#N)c1ccccc1 |r| Show InChI InChI=1S/C17H17ClN2O/c1-20-10-9-16(13-5-3-2-4-6-13)21-17-11-15(18)8-7-14(17)12-19/h2-8,11,16,20H,9-10H2,1H3/t16-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	9	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
					More data for this Ligand-Target Pair
Nitric oxide synthase, inducible (Homo sapiens (Human))	BDBM50339995 ((R)-3-(2,5-dichlorophenoxy)-N-methyl-3-phenylpropa...) Show SMILES CNCC[C@@H](Oc1cc(Cl)ccc1Cl)c1ccccc1 |r| Show InChI InChI=1S/C16H17Cl2NO/c1-19-10-9-15(12-5-3-2-4-6-12)20-16-11-13(17)7-8-14(16)18/h2-8,11,15,19H,9-10H2,1H3/t15-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	22	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
					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 NC1=NC2(CCN(CC2)C(=O)c2ccc(nc2)C#N)Nc2c(F)ccc(F)c12 |t:1| Show InChI InChI=1S/C19H16F2N6O/c20-13-3-4-14(21)16-15(13)17(23)26-19(25-16)5-7-27(8-6-19)18(28)11-1-2-12(9-22)24-10-11/h1-4,10,25H,5-8H2,(H2,23,26)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE 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
					More data for this Ligand-Target Pair				3D Structure (crystal)
Nitric oxide synthase, inducible (Homo sapiens (Human))	BDBM50340001 (CHEMBL1762478 | rac-4-chloro-2-(1-(methylamino)pen...) Show SMILES CCC(CCNC)Oc1cc(Cl)ccc1C#N Show InChI InChI=1S/C13H17ClN2O/c1-3-12(6-7-16-2)17-13-8-11(14)5-4-10(13)9-15/h4-5,8,12,16H,3,6-7H2,1-2H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	51	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
					More data for this Ligand-Target Pair
Nitric oxide synthase, inducible (Homo sapiens (Human))	BDBM50339999 ((R)-2-(3-(methylamino)-1-phenylpropoxy)-4-(trifluo...) Show SMILES CNCC[C@@H](Oc1cc(ccc1C#N)C(F)(F)F)c1ccccc1 |r| Show InChI InChI=1S/C18H17F3N2O/c1-23-10-9-16(13-5-3-2-4-6-13)24-17-11-15(18(19,20)21)8-7-14(17)12-22/h2-8,11,16,23H,9-10H2,1H3/t16-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	71	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
					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 NC1=NC2(CCN(CC2)C(=O)c2ccc(nc2)C#N)Nc2c(F)ccc(F)c12 |t:1| Show InChI InChI=1S/C19H16F2N6O/c20-13-3-4-14(21)16-15(13)17(23)26-19(25-16)5-7-27(8-6-19)18(28)11-1-2-12(9-22)24-10-11/h1-4,10,25H,5-8H2,(H2,23,26)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE 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
					More data for this Ligand-Target Pair
Nitric oxide synthase, inducible (Homo sapiens (Human))	BDBM50340000 ((R)-4-methoxy-2-(3-(methylamino)-1-phenylpropoxy)b...) Show SMILES CNCC[C@@H](Oc1cc(OC)ccc1C#N)c1ccccc1 |r| Show InChI InChI=1S/C18H20N2O2/c1-20-11-10-17(14-6-4-3-5-7-14)22-18-12-16(21-2)9-8-15(18)13-19/h3-9,12,17,20H,10-11H2,1-2H3/t17-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	110	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
					More data for this Ligand-Target Pair
Nitric oxide synthase, inducible (Homo sapiens (Human))	BDBM50339998 ((R)-2-(3-amino-1-phenylpropylthio)-4-chlorobenzoni...) Show SMILES NCC[C@@H](Sc1cc(Cl)ccc1C#N)c1ccccc1 |r| Show InChI InChI=1S/C16H15ClN2S/c17-14-7-6-13(11-19)16(10-14)20-15(8-9-18)12-4-2-1-3-5-12/h1-7,10,15H,8-9,18H2/t15-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	200	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
					More data for this Ligand-Target Pair
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50340000 ((R)-4-methoxy-2-(3-(methylamino)-1-phenylpropoxy)b...) Show SMILES CNCC[C@@H](Oc1cc(OC)ccc1C#N)c1ccccc1 |r| Show InChI InChI=1S/C18H20N2O2/c1-20-11-10-17(14-6-4-3-5-7-14)22-18-12-16(21-2)9-8-15(18)13-19/h3-9,12,17,20H,10-11H2,1-2H3/t17-/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	300	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Charnwood Curated by ChEMBL					Assay Description Inhibition of CYP2D6				Bioorg Med Chem Lett 21: 2468-71 (2011) Article DOI: 10.1016/j.bmcl.2011.02.061 BindingDB Entry DOI: 10.7270/Q29G5N4S
					More data for this Ligand-Target Pair
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50340002 (2-[[(1R)-3-Amino-1-phenylpropyl]oxy]-4-chloro-5-fl...) Show SMILES NCC[C@@H](Oc1cc(Cl)c(F)cc1C#N)c1ccccc1 |r| Show InChI InChI=1S/C16H14ClFN2O/c17-13-9-16(12(10-20)8-14(13)18)21-15(6-7-19)11-4-2-1-3-5-11/h1-5,8-9,15H,6-7,19H2/t15-/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	340	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Charnwood Curated by ChEMBL					Assay Description Inhibition of CYP2D6				Bioorg Med Chem Lett 21: 2468-71 (2011) Article DOI: 10.1016/j.bmcl.2011.02.061 BindingDB Entry DOI: 10.7270/Q29G5N4S
					More data for this Ligand-Target Pair
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50340001 (CHEMBL1762478 | rac-4-chloro-2-(1-(methylamino)pen...) Show SMILES CCC(CCNC)Oc1cc(Cl)ccc1C#N Show InChI InChI=1S/C13H17ClN2O/c1-3-12(6-7-16-2)17-13-8-11(14)5-4-10(13)9-15/h4-5,8,12,16H,3,6-7H2,1-2H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	400	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Charnwood Curated by ChEMBL					Assay Description Inhibition of CYP2D6				Bioorg Med Chem Lett 21: 2468-71 (2011) Article DOI: 10.1016/j.bmcl.2011.02.061 BindingDB Entry DOI: 10.7270/Q29G5N4S
					More data for this Ligand-Target Pair
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50339997 ((R)-2-(3-amino-1-phenylpropoxy)-4-chlorobenzonitri...) Show SMILES NCC[C@@H](Oc1cc(Cl)ccc1C#N)c1ccccc1 |r| Show InChI InChI=1S/C16H15ClN2O/c17-14-7-6-13(11-19)16(10-14)20-15(8-9-18)12-4-2-1-3-5-12/h1-7,10,15H,8-9,18H2/t15-/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	400	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Charnwood Curated by ChEMBL					Assay Description Inhibition of CYP2D6				Bioorg Med Chem Lett 21: 2468-71 (2011) Article DOI: 10.1016/j.bmcl.2011.02.061 BindingDB Entry DOI: 10.7270/Q29G5N4S
					More data for this Ligand-Target Pair
Sodium-dependent noradrenaline transporter (Homo sapiens (Human))	BDBM50339996 ((R)-4-chloro-2-(3-(methylamino)-1-phenylpropoxy)be...) Show SMILES CNCC[C@@H](Oc1cc(Cl)ccc1C#N)c1ccccc1 |r| Show InChI InChI=1S/C17H17ClN2O/c1-20-10-9-16(13-5-3-2-4-6-13)21-17-11-15(18)8-7-14(17)12-19/h2-8,11,16,20H,9-10H2,1H3/t16-/m1/s1	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	500	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Charnwood Curated by ChEMBL					Assay Description Inhibition of NET				Bioorg Med Chem Lett 21: 2468-71 (2011) Article DOI: 10.1016/j.bmcl.2011.02.061 BindingDB Entry DOI: 10.7270/Q29G5N4S
					More data for this Ligand-Target Pair
Nitric oxide synthase, inducible (Homo sapiens (Human))	BDBM50340003 ((R)-2-(3-amino-1-phenylpropylthio)-6-methylnicotin...) Show SMILES Cc1ccc(C#N)c(S[C@H](CCN)c2ccccc2)n1 |r| Show InChI InChI=1S/C16H17N3S/c1-12-7-8-14(11-18)16(19-12)20-15(9-10-17)13-5-3-2-4-6-13/h2-8,15H,9-10,17H2,1H3/t15-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	600	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
					More data for this Ligand-Target Pair
Nitric oxide synthase, inducible (Homo sapiens (Human))	BDBM50340002 (2-[[(1R)-3-Amino-1-phenylpropyl]oxy]-4-chloro-5-fl...) Show SMILES NCC[C@@H](Oc1cc(Cl)c(F)cc1C#N)c1ccccc1 |r| Show InChI InChI=1S/C16H14ClFN2O/c17-13-9-16(12(10-20)8-14(13)18)21-15(6-7-19)11-4-2-1-3-5-11/h1-5,8-9,15H,6-7,19H2/t15-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	700	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
					More data for this Ligand-Target Pair
Nitric oxide synthase, inducible (Homo sapiens (Human))	BDBM50339996 ((R)-4-chloro-2-(3-(methylamino)-1-phenylpropoxy)be...) Show SMILES CNCC[C@@H](Oc1cc(Cl)ccc1C#N)c1ccccc1 |r| Show InChI InChI=1S/C17H17ClN2O/c1-20-10-9-16(13-5-3-2-4-6-13)21-17-11-15(18)8-7-14(17)12-19/h2-8,11,16,20H,9-10H2,1H3/t16-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	700	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
					More data for this Ligand-Target Pair
Nitric oxide synthase, inducible (Homo sapiens (Human))	BDBM50340004 ((R)-2-(3-amino-1-(isoxazol-5-yl)propoxy)-6-(triflu...) Show SMILES NCC[C@@H](Oc1nc(ccc1C#N)C(F)(F)F)c1ccno1 |r| Show InChI InChI=1S/C13H11F3N4O2/c14-13(15,16)11-2-1-8(7-18)12(20-11)21-9(3-5-17)10-4-6-19-22-10/h1-2,4,6,9H,3,5,17H2/t9-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	720	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
					More data for this Ligand-Target Pair
Nitric oxide synthase, inducible (Homo sapiens (Human))	BDBM50339994 (CHEMBL1762482 | N-benzyl-4-methylpyridin-2-amine) Show SMILES Cc1ccnc(NCc2ccccc2)c1 Show InChI InChI=1S/C13H14N2/c1-11-7-8-14-13(9-11)15-10-12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H,14,15)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	790	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
					More data for this Ligand-Target Pair
Nitric oxide synthase, inducible (Homo sapiens (Human))	BDBM50339997 ((R)-2-(3-amino-1-phenylpropoxy)-4-chlorobenzonitri...) Show SMILES NCC[C@@H](Oc1cc(Cl)ccc1C#N)c1ccccc1 |r| Show InChI InChI=1S/C16H15ClN2O/c17-14-7-6-13(11-19)16(10-14)20-15(8-9-18)12-4-2-1-3-5-12/h1-7,10,15H,8-9,18H2/t15-/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	PDB Article PubMed	n/a	n/a	900	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
					More data for this Ligand-Target Pair				3D Structure (crystal)
Nitric oxide synthase, inducible (Homo sapiens (Human))	BDBM50340006 ((R)-2-(3-amino-1-phenylpropoxy)-5-chlorobenzonitri...) Show SMILES NCC[C@@H](Oc1ccc(Cl)cc1C#N)c1ccccc1 |r| Show InChI InChI=1S/C16H15ClN2O/c17-14-6-7-15(13(10-14)11-19)20-16(8-9-18)12-4-2-1-3-5-12/h1-7,10,16H,8-9,18H2/t16-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	960	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
					More data for this Ligand-Target Pair
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50339996 ((R)-4-chloro-2-(3-(methylamino)-1-phenylpropoxy)be...) Show SMILES CNCC[C@@H](Oc1cc(Cl)ccc1C#N)c1ccccc1 |r| Show InChI InChI=1S/C17H17ClN2O/c1-20-10-9-16(13-5-3-2-4-6-13)21-17-11-15(18)8-7-14(17)12-19/h2-8,11,16,20H,9-10H2,1H3/t16-/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	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 CYP2D6				Bioorg Med Chem Lett 21: 2468-71 (2011) Article DOI: 10.1016/j.bmcl.2011.02.061 BindingDB Entry DOI: 10.7270/Q29G5N4S
					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 NC1=NC2(CCN(CC2)C(=O)c2ccc(nc2)C#N)Nc2c(F)ccc(F)c12 |t:1| Show InChI InChI=1S/C19H16F2N6O/c20-13-3-4-14(21)16-15(13)17(23)26-19(25-16)5-7-27(8-6-19)18(28)11-1-2-12(9-22)24-10-11/h1-4,10,25H,5-8H2,(H2,23,26)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE 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
					More data for this Ligand-Target Pair				3D Structure (crystal)
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50339999 ((R)-2-(3-(methylamino)-1-phenylpropoxy)-4-(trifluo...) Show SMILES CNCC[C@@H](Oc1cc(ccc1C#N)C(F)(F)F)c1ccccc1 |r| Show InChI InChI=1S/C18H17F3N2O/c1-23-10-9-16(13-5-3-2-4-6-13)24-17-11-15(18(19,20)21)8-7-14(17)12-22/h2-8,11,16,23H,9-10H2,1H3/t16-/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.60E+3	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Charnwood Curated by ChEMBL					Assay Description Inhibition of CYP2D6				Bioorg Med Chem Lett 21: 2468-71 (2011) Article DOI: 10.1016/j.bmcl.2011.02.061 BindingDB Entry DOI: 10.7270/Q29G5N4S
					More data for this Ligand-Target Pair
Nitric oxide synthase, inducible (Homo sapiens (Human))	BDBM50340005 (2-(2,5-dichlorophenoxy)-2-phenylethanamine | CHEMB...) Show SMILES NCC(Oc1cc(Cl)ccc1Cl)c1ccccc1 Show InChI InChI=1S/C14H13Cl2NO/c15-11-6-7-12(16)13(8-11)18-14(9-17)10-4-2-1-3-5-10/h1-8,14H,9,17H2	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.90E+3	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
					More data for this Ligand-Target Pair
Sodium-dependent serotonin transporter (Homo sapiens (Human))	BDBM50339997 ((R)-2-(3-amino-1-phenylpropoxy)-4-chlorobenzonitri...) Show SMILES NCC[C@@H](Oc1cc(Cl)ccc1C#N)c1ccccc1 |r| Show InChI InChI=1S/C16H15ClN2O/c17-14-7-6-13(11-19)16(10-14)20-15(8-9-18)12-4-2-1-3-5-12/h1-7,10,15H,8-9,18H2/t15-/m1/s1	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	2.10E+3	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Charnwood Curated by ChEMBL					Assay Description Inhibition of serotonin transporter				Bioorg Med Chem Lett 21: 2468-71 (2011) Article DOI: 10.1016/j.bmcl.2011.02.061 BindingDB Entry DOI: 10.7270/Q29G5N4S
					More data for this Ligand-Target Pair
Sodium-dependent serotonin transporter (Homo sapiens (Human))	BDBM50340003 ((R)-2-(3-amino-1-phenylpropylthio)-6-methylnicotin...) Show SMILES Cc1ccc(C#N)c(S[C@H](CCN)c2ccccc2)n1 |r| Show InChI InChI=1S/C16H17N3S/c1-12-7-8-14(11-18)16(19-12)20-15(9-10-17)13-5-3-2-4-6-13/h2-8,15H,9-10,17H2,1H3/t15-/m1/s1	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.60E+3	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Charnwood Curated by ChEMBL					Assay Description Inhibition of serotonin transporter				Bioorg Med Chem Lett 21: 2468-71 (2011) Article DOI: 10.1016/j.bmcl.2011.02.061 BindingDB Entry DOI: 10.7270/Q29G5N4S
					More data for this Ligand-Target Pair
Nitric oxide synthase, inducible (Homo sapiens (Human))	BDBM50339999 ((R)-2-(3-(methylamino)-1-phenylpropoxy)-4-(trifluo...) Show SMILES CNCC[C@@H](Oc1cc(ccc1C#N)C(F)(F)F)c1ccccc1 |r| Show InChI InChI=1S/C18H17F3N2O/c1-23-10-9-16(13-5-3-2-4-6-13)24-17-11-15(18(19,20)21)8-7-14(17)12-22/h2-8,11,16,23H,9-10H2,1H3/t16-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.70E+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
					More data for this Ligand-Target Pair
Nitric oxide synthase, inducible (Homo sapiens (Human))	BDBM50340001 (CHEMBL1762478 | rac-4-chloro-2-(1-(methylamino)pen...) Show SMILES CCC(CCNC)Oc1cc(Cl)ccc1C#N Show InChI InChI=1S/C13H17ClN2O/c1-3-12(6-7-16-2)17-13-8-11(14)5-4-10(13)9-15/h4-5,8,12,16H,3,6-7H2,1-2H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	3.60E+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
					More data for this Ligand-Target Pair
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50339998 ((R)-2-(3-amino-1-phenylpropylthio)-4-chlorobenzoni...) Show SMILES NCC[C@@H](Sc1cc(Cl)ccc1C#N)c1ccccc1 |r| Show InChI InChI=1S/C16H15ClN2S/c17-14-7-6-13(11-19)16(10-14)20-15(8-9-18)12-4-2-1-3-5-12/h1-7,10,15H,8-9,18H2/t15-/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	4.10E+3	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Charnwood Curated by ChEMBL					Assay Description Inhibition of CYP2D6				Bioorg Med Chem Lett 21: 2468-71 (2011) Article DOI: 10.1016/j.bmcl.2011.02.061 BindingDB Entry DOI: 10.7270/Q29G5N4S
					More data for this Ligand-Target Pair
Sodium-dependent serotonin transporter (Homo sapiens (Human))	BDBM50340002 (2-[[(1R)-3-Amino-1-phenylpropyl]oxy]-4-chloro-5-fl...) Show SMILES NCC[C@@H](Oc1cc(Cl)c(F)cc1C#N)c1ccccc1 |r| Show InChI InChI=1S/C16H14ClFN2O/c17-13-9-16(12(10-20)8-14(13)18)21-15(6-7-19)11-4-2-1-3-5-11/h1-5,8-9,15H,6-7,19H2/t15-/m1/s1	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4.40E+3	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Charnwood Curated by ChEMBL					Assay Description Inhibition of serotonin transporter				Bioorg Med Chem Lett 21: 2468-71 (2011) Article DOI: 10.1016/j.bmcl.2011.02.061 BindingDB Entry DOI: 10.7270/Q29G5N4S
					More data for this Ligand-Target Pair
Sodium-dependent serotonin transporter (Homo sapiens (Human))	BDBM50339996 ((R)-4-chloro-2-(3-(methylamino)-1-phenylpropoxy)be...) Show SMILES CNCC[C@@H](Oc1cc(Cl)ccc1C#N)c1ccccc1 |r| Show InChI InChI=1S/C17H17ClN2O/c1-20-10-9-16(13-5-3-2-4-6-13)21-17-11-15(18)8-7-14(17)12-19/h2-8,11,16,20H,9-10H2,1H3/t16-/m1/s1	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4.50E+3	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Charnwood Curated by ChEMBL					Assay Description Inhibition of serotonin transporter				Bioorg Med Chem Lett 21: 2468-71 (2011) Article DOI: 10.1016/j.bmcl.2011.02.061 BindingDB Entry DOI: 10.7270/Q29G5N4S
					More data for this Ligand-Target Pair
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50340003 ((R)-2-(3-amino-1-phenylpropylthio)-6-methylnicotin...) Show SMILES Cc1ccc(C#N)c(S[C@H](CCN)c2ccccc2)n1 |r| Show InChI InChI=1S/C16H17N3S/c1-12-7-8-14(11-18)16(19-12)20-15(9-10-17)13-5-3-2-4-6-13/h2-8,15H,9-10,17H2,1H3/t15-/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	5.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Charnwood Curated by ChEMBL					Assay Description Inhibition of CYP2D6				Bioorg Med Chem Lett 21: 2468-71 (2011) Article DOI: 10.1016/j.bmcl.2011.02.061 BindingDB Entry DOI: 10.7270/Q29G5N4S
					More data for this Ligand-Target Pair
Sodium-dependent serotonin transporter (Homo sapiens (Human))	BDBM50340000 ((R)-4-methoxy-2-(3-(methylamino)-1-phenylpropoxy)b...) Show SMILES CNCC[C@@H](Oc1cc(OC)ccc1C#N)c1ccccc1 |r| Show InChI InChI=1S/C18H20N2O2/c1-20-11-10-17(14-6-4-3-5-7-14)22-18-12-16(21-2)9-8-15(18)13-19/h3-9,12,17,20H,10-11H2,1-2H3/t17-/m1/s1	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5.70E+3	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Charnwood Curated by ChEMBL					Assay Description Inhibition of serotonin transporter				Bioorg Med Chem Lett 21: 2468-71 (2011) Article DOI: 10.1016/j.bmcl.2011.02.061 BindingDB Entry DOI: 10.7270/Q29G5N4S
					More data for this Ligand-Target Pair
Sodium-dependent serotonin transporter (Homo sapiens (Human))	BDBM50339998 ((R)-2-(3-amino-1-phenylpropylthio)-4-chlorobenzoni...) Show SMILES NCC[C@@H](Sc1cc(Cl)ccc1C#N)c1ccccc1 |r| Show InChI InChI=1S/C16H15ClN2S/c17-14-7-6-13(11-19)16(10-14)20-15(8-9-18)12-4-2-1-3-5-12/h1-7,10,15H,8-9,18H2/t15-/m1/s1	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	6.70E+3	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Charnwood Curated by ChEMBL					Assay Description Inhibition of serotonin transporter				Bioorg Med Chem Lett 21: 2468-71 (2011) Article DOI: 10.1016/j.bmcl.2011.02.061 BindingDB Entry DOI: 10.7270/Q29G5N4S
					More data for this Ligand-Target Pair
Sodium-dependent noradrenaline transporter (Homo sapiens (Human))	BDBM50340001 (CHEMBL1762478 | rac-4-chloro-2-(1-(methylamino)pen...) Show SMILES CCC(CCNC)Oc1cc(Cl)ccc1C#N Show InChI InChI=1S/C13H17ClN2O/c1-3-12(6-7-16-2)17-13-8-11(14)5-4-10(13)9-15/h4-5,8,12,16H,3,6-7H2,1-2H3	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	7.10E+3	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Charnwood Curated by ChEMBL					Assay Description Inhibition of NET				Bioorg Med Chem Lett 21: 2468-71 (2011) Article DOI: 10.1016/j.bmcl.2011.02.061 BindingDB Entry DOI: 10.7270/Q29G5N4S
					More data for this Ligand-Target Pair
Sodium-dependent noradrenaline transporter (Homo sapiens (Human))	BDBM50340003 ((R)-2-(3-amino-1-phenylpropylthio)-6-methylnicotin...) Show SMILES Cc1ccc(C#N)c(S[C@H](CCN)c2ccccc2)n1 |r| Show InChI InChI=1S/C16H17N3S/c1-12-7-8-14(11-18)16(19-12)20-15(9-10-17)13-5-3-2-4-6-13/h2-8,15H,9-10,17H2,1H3/t15-/m1/s1	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	7.40E+3	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Charnwood Curated by ChEMBL					Assay Description Inhibition of NET				Bioorg Med Chem Lett 21: 2468-71 (2011) Article DOI: 10.1016/j.bmcl.2011.02.061 BindingDB Entry DOI: 10.7270/Q29G5N4S
					More data for this Ligand-Target Pair
Nitric oxide synthase, inducible (Homo sapiens (Human))	BDBM50339995 ((R)-3-(2,5-dichlorophenoxy)-N-methyl-3-phenylpropa...) Show SMILES CNCC[C@@H](Oc1cc(Cl)ccc1Cl)c1ccccc1 |r| Show InChI InChI=1S/C16H17Cl2NO/c1-19-10-9-15(12-5-3-2-4-6-12)20-16-11-13(17)7-8-14(16)18/h2-8,11,15,19H,9-10H2,1H3/t15-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	8.70E+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
					More data for this Ligand-Target Pair
Nitric oxide synthase, inducible (Homo sapiens (Human))	BDBM50340000 ((R)-4-methoxy-2-(3-(methylamino)-1-phenylpropoxy)b...) Show SMILES CNCC[C@@H](Oc1cc(OC)ccc1C#N)c1ccccc1 |r| Show InChI InChI=1S/C18H20N2O2/c1-20-11-10-17(14-6-4-3-5-7-14)22-18-12-16(21-2)9-8-15(18)13-19/h3-9,12,17,20H,10-11H2,1-2H3/t17-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	9.50E+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
					More data for this Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM50339996 ((R)-4-chloro-2-(3-(methylamino)-1-phenylpropoxy)be...) Show SMILES CNCC[C@@H](Oc1cc(Cl)ccc1C#N)c1ccccc1 |r| Show InChI InChI=1S/C17H17ClN2O/c1-20-10-9-16(13-5-3-2-4-6-13)21-17-11-15(18)8-7-14(17)12-19/h2-8,11,16,20H,9-10H2,1H3/t16-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.00E+4	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
					More data for this Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM50340004 ((R)-2-(3-amino-1-(isoxazol-5-yl)propoxy)-6-(triflu...) Show SMILES NCC[C@@H](Oc1nc(ccc1C#N)C(F)(F)F)c1ccno1 |r| Show InChI InChI=1S/C13H11F3N4O2/c14-13(15,16)11-2-1-8(7-18)12(20-11)21-9(3-5-17)10-4-6-19-22-10/h1-2,4,6,9H,3,5,17H2/t9-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	>1.00E+4	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
					More data for this Ligand-Target Pair
Sodium-dependent serotonin transporter (Homo sapiens (Human))	BDBM50339999 ((R)-2-(3-(methylamino)-1-phenylpropoxy)-4-(trifluo...) Show SMILES CNCC[C@@H](Oc1cc(ccc1C#N)C(F)(F)F)c1ccccc1 |r| Show InChI InChI=1S/C18H17F3N2O/c1-23-10-9-16(13-5-3-2-4-6-13)24-17-11-15(18(19,20)21)8-7-14(17)12-22/h2-8,11,16,23H,9-10H2,1H3/t16-/m1/s1	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Charnwood Curated by ChEMBL					Assay Description Inhibition of serotonin transporter				Bioorg Med Chem Lett 21: 2468-71 (2011) Article DOI: 10.1016/j.bmcl.2011.02.061 BindingDB Entry DOI: 10.7270/Q29G5N4S
					More data for this Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM50340002 (2-[[(1R)-3-Amino-1-phenylpropyl]oxy]-4-chloro-5-fl...) Show SMILES NCC[C@@H](Oc1cc(Cl)c(F)cc1C#N)c1ccccc1 |r| Show InChI InChI=1S/C16H14ClFN2O/c17-13-9-16(12(10-20)8-14(13)18)21-15(6-7-19)11-4-2-1-3-5-11/h1-5,8-9,15H,6-7,19H2/t15-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1.00E+4	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
					More data for this Ligand-Target Pair
Sodium-dependent noradrenaline transporter (Homo sapiens (Human))	BDBM50340000 ((R)-4-methoxy-2-(3-(methylamino)-1-phenylpropoxy)b...) Show SMILES CNCC[C@@H](Oc1cc(OC)ccc1C#N)c1ccccc1 |r| Show InChI InChI=1S/C18H20N2O2/c1-20-11-10-17(14-6-4-3-5-7-14)22-18-12-16(21-2)9-8-15(18)13-19/h3-9,12,17,20H,10-11H2,1-2H3/t17-/m1/s1	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.20E+4	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Charnwood Curated by ChEMBL					Assay Description Inhibition of NET				Bioorg Med Chem Lett 21: 2468-71 (2011) Article DOI: 10.1016/j.bmcl.2011.02.061 BindingDB Entry DOI: 10.7270/Q29G5N4S
					More data for this Ligand-Target Pair
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50340004 ((R)-2-(3-amino-1-(isoxazol-5-yl)propoxy)-6-(triflu...) Show SMILES NCC[C@@H](Oc1nc(ccc1C#N)C(F)(F)F)c1ccno1 |r| Show InChI InChI=1S/C13H11F3N4O2/c14-13(15,16)11-2-1-8(7-18)12(20-11)21-9(3-5-17)10-4-6-19-22-10/h1-2,4,6,9H,3,5,17H2/t9-/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	>1.40E+4	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Charnwood Curated by ChEMBL					Assay Description Inhibition of CYP2D6				Bioorg Med Chem Lett 21: 2468-71 (2011) Article DOI: 10.1016/j.bmcl.2011.02.061 BindingDB Entry DOI: 10.7270/Q29G5N4S
					More data for this Ligand-Target Pair
Sodium-dependent noradrenaline transporter (Homo sapiens (Human))	BDBM50339997 ((R)-2-(3-amino-1-phenylpropoxy)-4-chlorobenzonitri...) Show SMILES NCC[C@@H](Oc1cc(Cl)ccc1C#N)c1ccccc1 |r| Show InChI InChI=1S/C16H15ClN2O/c17-14-7-6-13(11-19)16(10-14)20-15(8-9-18)12-4-2-1-3-5-12/h1-7,10,15H,8-9,18H2/t15-/m1/s1	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	1.50E+4	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Charnwood Curated by ChEMBL					Assay Description Inhibition of NET				Bioorg Med Chem Lett 21: 2468-71 (2011) Article DOI: 10.1016/j.bmcl.2011.02.061 BindingDB Entry DOI: 10.7270/Q29G5N4S
					More data for this Ligand-Target Pair

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