Compile Data Set for Download or QSAR

Found 15 hits Enz. Inhib. hit(s) with all data for entry = 50046150   

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 (Mus musculus (mouse))	BDBM50096347 (CHEMBL224752) Show SMILES [H][C@@]12CC[C@]3(C=C(C#N)C(=O)C=C3[C@@]1(C)C=C(C#N)C(=O)C2(C)C)C#C |r,c:11,t:5,17| Show InChI InChI=1S/C24H20ClFN4O/c1-2-27-15-18-7-5-6-17(28-18)11-13-23-29-21-12-10-16(26)14-19(21)24(31)30(23)22-9-4-3-8-20(22)25/h3-14,27H,2,15H2,1H3/b13-11+	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	n/a
Stony Brook University Curated by ChEMBL					Assay Description Inhibition of iNOS in LPS-stimulated mouse RAW264.7 cells assessed as inhibition of nitric oxide production after 48 hrs by Griess assay				J Med Chem 58: 4738-48 (2015) Article DOI: 10.1021/acs.jmedchem.5b00393 BindingDB Entry DOI: 10.7270/Q2V126J4
					More data for this Ligand-Target Pair
Nitric oxide synthase, inducible (Mus musculus (mouse))	BDBM50096337 (CHEMBL3577126) Show SMILES C=CC1(C=CC(=O)C(=C1)C#N)C#C |c:3,7| Show InChI InChI=1S/C22H17N3O/c1-16-8-2-5-12-20(16)25-21(14-13-17-9-6-7-15-23-17)24-19-11-4-3-10-18(19)22(25)26/h2-15H,1H3/b14-13+	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	16	n/a	n/a	n/a	n/a	n/a	n/a
Stony Brook University Curated by ChEMBL					Assay Description Inhibition of iNOS in LPS-stimulated mouse RAW264.7 cells assessed as inhibition of nitric oxide production after 48 hrs by Griess assay				J Med Chem 58: 4738-48 (2015) Article DOI: 10.1021/acs.jmedchem.5b00393 BindingDB Entry DOI: 10.7270/Q2V126J4
					More data for this Ligand-Target Pair
Nitric oxide synthase, inducible (Mus musculus (mouse))	BDBM50096335 (CHEMBL2064456) Show SMILES CC1(C=CC(=O)C(=C1)C#N)C#C |c:2,6| Show InChI InChI=1S/C24H20ClFN4O/c1-29(2)15-18-7-5-6-17(27-18)11-13-23-28-21-12-10-16(26)14-19(21)24(31)30(23)22-9-4-3-8-20(22)25/h3-14H,15H2,1-2H3/b13-11+	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	18	n/a	n/a	n/a	n/a	n/a	n/a
Stony Brook University Curated by ChEMBL					Assay Description Inhibition of iNOS in LPS-stimulated mouse RAW264.7 cells assessed as inhibition of nitric oxide production after 48 hrs by Griess assay				J Med Chem 58: 4738-48 (2015) Article DOI: 10.1021/acs.jmedchem.5b00393 BindingDB Entry DOI: 10.7270/Q2V126J4
					More data for this Ligand-Target Pair
Nitric oxide synthase, inducible (Mus musculus (mouse))	BDBM50096348 (2-Cyano-3,12-Dioxooleana-1,9(11)-Dien-28-Oic Acid ...) Show SMILES [H][C@@]12CC(C)(C)CC[C@@]1(CC[C@]1(C)[C@]2([H])C(=O)C=C2[C@@]1(C)CC[C@@]1([H])C(C)(C)C(=O)C(=C[C@]21C)C#N)C(O)=O |r,c:19,33| Show InChI InChI=1S/C23H19N3O2/c1-16-8-3-4-11-19(16)26-21(14-13-17-9-5-6-15-24-17)25-22-18(23(26)27)10-7-12-20(22)28-2/h3-15H,1-2H3/b14-13+	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	23	n/a	n/a	n/a	n/a	n/a	n/a
Stony Brook University Curated by ChEMBL					Assay Description Inhibition of iNOS in LPS-stimulated mouse RAW264.7 cells assessed as inhibition of nitric oxide production after 48 hrs by Griess assay				J Med Chem 58: 4738-48 (2015) Article DOI: 10.1021/acs.jmedchem.5b00393 BindingDB Entry DOI: 10.7270/Q2V126J4
					More data for this Ligand-Target Pair
Nitric oxide synthase, inducible (Mus musculus (mouse))	BDBM50096338 (CHEMBL3577127) Show SMILES CCC1(C=CC(=O)C(=C1)C#N)C#C |c:3,7| Show InChI InChI=1S/C24H21N3O3/c1-16-8-4-5-10-20(16)27-23(12-11-17-9-6-7-13-25-17)26-19-15-22(30-3)21(29-2)14-18(19)24(27)28/h4-15H,1-3H3/b12-11+	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	29	n/a	n/a	n/a	n/a	n/a	n/a
Stony Brook University Curated by ChEMBL					Assay Description Inhibition of iNOS in LPS-stimulated mouse RAW264.7 cells assessed as inhibition of nitric oxide production after 48 hrs by Griess assay				J Med Chem 58: 4738-48 (2015) Article DOI: 10.1021/acs.jmedchem.5b00393 BindingDB Entry DOI: 10.7270/Q2V126J4
					More data for this Ligand-Target Pair
Nitric oxide synthase, inducible (Mus musculus (mouse))	BDBM50096339 (CHEMBL3577128) Show SMILES O=C1C=C2CCCC2(C=C1C#N)C#C |c:9,t:2| Show InChI InChI=1S/C24H17ClFN3O3/c1-15(30)32-14-18-6-4-5-17(27-18)10-12-23-28-21-11-9-16(26)13-19(21)24(31)29(23)22-8-3-2-7-20(22)25/h2-13H,14H2,1H3/b12-10+	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	160	n/a	n/a	n/a	n/a	n/a	n/a
Stony Brook University Curated by ChEMBL					Assay Description Inhibition of iNOS in LPS-stimulated mouse RAW264.7 cells assessed as inhibition of nitric oxide production after 48 hrs by Griess assay				J Med Chem 58: 4738-48 (2015) Article DOI: 10.1021/acs.jmedchem.5b00393 BindingDB Entry DOI: 10.7270/Q2V126J4
					More data for this Ligand-Target Pair
Nitric oxide synthase, inducible (Mus musculus (mouse))	BDBM50096340 (CHEMBL3577129) Show SMILES CC1(C)CCC2(C=C(C#N)C(=O)C=C12)C#C |t:6,12| Show InChI InChI=1S/C22H16BrN3O/c1-15-6-2-3-8-20(15)26-21(12-10-17-7-4-5-13-24-17)25-19-11-9-16(23)14-18(19)22(26)27/h2-14H,1H3/b12-10+	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	200	n/a	n/a	n/a	n/a	n/a	n/a
Stony Brook University Curated by ChEMBL					Assay Description Inhibition of iNOS in LPS-stimulated mouse RAW264.7 cells assessed as inhibition of nitric oxide production after 48 hrs by Griess assay				J Med Chem 58: 4738-48 (2015) Article DOI: 10.1021/acs.jmedchem.5b00393 BindingDB Entry DOI: 10.7270/Q2V126J4
					More data for this Ligand-Target Pair
Nitric oxide synthase, inducible (Mus musculus (mouse))	BDBM50096336 (CHEMBL3577125) Show SMILES O=C1C=CC(C=C1C#N)(C#C)C#C |c:2,5| Show InChI InChI=1S/C26H24ClFN4O/c1-3-31(4-2)17-20-9-7-8-19(29-20)13-15-25-30-23-14-12-18(28)16-21(23)26(33)32(25)24-11-6-5-10-22(24)27/h5-16H,3-4,17H2,1-2H3/b15-13+	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	210	n/a	n/a	n/a	n/a	n/a	n/a
Stony Brook University Curated by ChEMBL					Assay Description Inhibition of iNOS in LPS-stimulated mouse RAW264.7 cells assessed as inhibition of nitric oxide production after 48 hrs by Griess assay				J Med Chem 58: 4738-48 (2015) Article DOI: 10.1021/acs.jmedchem.5b00393 BindingDB Entry DOI: 10.7270/Q2V126J4
					More data for this Ligand-Target Pair
Nitric oxide synthase, inducible (Mus musculus (mouse))	BDBM50096341 (CHEMBL3577131) Show SMILES O=C1C=C2c3ccccc3CCC2(C=C1C#N)C#C |c:15,t:2| Show InChI InChI=1S/C21H12F3N3O/c22-13-7-9-18-15(12-13)21(28)27(20-16(23)5-3-6-17(20)24)19(26-18)10-8-14-4-1-2-11-25-14/h1-12H/b10-8+	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	230	n/a	n/a	n/a	n/a	n/a	n/a
Stony Brook University Curated by ChEMBL					Assay Description Inhibition of iNOS in LPS-stimulated mouse RAW264.7 cells assessed as inhibition of nitric oxide production after 48 hrs by Griess assay				J Med Chem 58: 4738-48 (2015) Article DOI: 10.1021/acs.jmedchem.5b00393 BindingDB Entry DOI: 10.7270/Q2V126J4
					More data for this Ligand-Target Pair
Nitric oxide synthase, inducible (Mus musculus (mouse))	BDBM50096345 (CHEMBL3577135) Show SMILES O=C1C=C2c3ccccc3CC2(C=C1C#N)C#C |c:14,t:2| Show InChI InChI=1S/C22H14F3N3O/c23-22(24,25)17-9-2-4-11-19(17)28-20(13-12-15-7-5-6-14-26-15)27-18-10-3-1-8-16(18)21(28)29/h1-14H/b13-12+	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	380	n/a	n/a	n/a	n/a	n/a	n/a
Stony Brook University Curated by ChEMBL					Assay Description Inhibition of iNOS in LPS-stimulated mouse RAW264.7 cells assessed as inhibition of nitric oxide production after 48 hrs by Griess assay				J Med Chem 58: 4738-48 (2015) Article DOI: 10.1021/acs.jmedchem.5b00393 BindingDB Entry DOI: 10.7270/Q2V126J4
					More data for this Ligand-Target Pair
Nitric oxide synthase, inducible (Mus musculus (mouse))	BDBM50073654 (4-(Methylsulfinyl)Butyl Isothiocyanate | CHEBI:478...) Show SMILES C[S+]([O-])CCCCN=C=S Show InChI InChI=1S/C6H11NOS2/c1-10(8)5-3-2-4-7-6-9/h2-5H2,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	400	n/a	n/a	n/a	n/a	n/a	n/a
Stony Brook University Curated by ChEMBL					Assay Description Inhibition of iNOS in LPS-stimulated mouse RAW264.7 cells assessed as inhibition of nitric oxide production after 48 hrs by Griess assay				J Med Chem 58: 4738-48 (2015) Article DOI: 10.1021/acs.jmedchem.5b00393 BindingDB Entry DOI: 10.7270/Q2V126J4
					More data for this Ligand-Target Pair
Nitric oxide synthase, inducible (Mus musculus (mouse))	BDBM50096342 (CHEMBL3577132) Show SMILES Clc1cccc2CCC3(C=C(C#N)C(=O)C=C3c12)C#C |c:15,t:9| Show InChI InChI=1S/C22H15ClFN3O/c1-14-5-4-6-16(25-14)10-12-21-26-19-11-9-15(24)13-17(19)22(28)27(21)20-8-3-2-7-18(20)23/h2-13H,1H3/b12-10+	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank 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
Stony Brook University Curated by ChEMBL					Assay Description Inhibition of iNOS in LPS-stimulated mouse RAW264.7 cells assessed as inhibition of nitric oxide production after 48 hrs by Griess assay				J Med Chem 58: 4738-48 (2015) Article DOI: 10.1021/acs.jmedchem.5b00393 BindingDB Entry DOI: 10.7270/Q2V126J4
					More data for this Ligand-Target Pair
Nitric oxide synthase, inducible (Mus musculus (mouse))	BDBM50096343 (CHEMBL3577133) Show SMILES Brc1cccc2CCC3(C=C(C#N)C(=O)C=C3c12)C#C |c:15,t:9| Show InChI InChI=1S/C25H20ClFN4O/c26-20-7-1-2-8-22(20)31-24(29-21-12-10-17(27)16-19(21)25(31)32)13-11-18-6-5-9-23(28-18)30-14-3-4-15-30/h1-2,5-13,16H,3-4,14-15H2/b13-11+	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	650	n/a	n/a	n/a	n/a	n/a	n/a
Stony Brook University Curated by ChEMBL					Assay Description Inhibition of iNOS in LPS-stimulated mouse RAW264.7 cells assessed as inhibition of nitric oxide production after 48 hrs by Griess assay				J Med Chem 58: 4738-48 (2015) Article DOI: 10.1021/acs.jmedchem.5b00393 BindingDB Entry DOI: 10.7270/Q2V126J4
					More data for this Ligand-Target Pair
Nitric oxide synthase, inducible (Mus musculus (mouse))	BDBM50096346 (CHEMBL3577136) Show SMILES Clc1cccc2CC3(C=C(C#N)C(=O)C=C3c12)C#C |c:14,t:8| Show InChI InChI=1S/C23H18ClFN4O/c1-26-14-17-6-4-5-16(27-17)10-12-22-28-20-11-9-15(25)13-18(20)23(30)29(22)21-8-3-2-7-19(21)24/h2-13,26H,14H2,1H3/b12-10+	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	800	n/a	n/a	n/a	n/a	n/a	n/a
Stony Brook University Curated by ChEMBL					Assay Description Inhibition of iNOS in LPS-stimulated mouse RAW264.7 cells assessed as inhibition of nitric oxide production after 48 hrs by Griess assay				J Med Chem 58: 4738-48 (2015) Article DOI: 10.1021/acs.jmedchem.5b00393 BindingDB Entry DOI: 10.7270/Q2V126J4
					More data for this Ligand-Target Pair
Nitric oxide synthase, inducible (Mus musculus (mouse))	BDBM50096344 (CHEMBL3577134) Show SMILES Cc1cccc2CCC3(C=C(C#N)C(=O)C=C3c12)C#C |c:15,t:9| Show InChI InChI=1S/C21H14BrN3O/c22-17-9-2-4-11-19(17)25-20(13-12-15-7-5-6-14-23-15)24-18-10-3-1-8-16(18)21(25)26/h1-14H/b13-12+	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	940	n/a	n/a	n/a	n/a	n/a	n/a
Stony Brook University Curated by ChEMBL					Assay Description Inhibition of iNOS in LPS-stimulated mouse RAW264.7 cells assessed as inhibition of nitric oxide production after 48 hrs by Griess assay				J Med Chem 58: 4738-48 (2015) Article DOI: 10.1021/acs.jmedchem.5b00393 BindingDB Entry DOI: 10.7270/Q2V126J4
					More data for this Ligand-Target Pair