Compile Data Set for Download or QSAR

Found 9 hits Enz. Inhib. hit(s) with all data for entry = 50043502   

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
Squalene synthase (Rattus norvegicus)	BDBM50442114 (CHEMBL2441090) Show SMILES CCc1c(OC)cccc1[C@H]1O[C@H](CC(O)=O)c2nnc(n2-c2ccc(Cl)cc12)C(F)(F)F |r| Show InChI InChI=1S/C22H19ClF3N3O4/c1-3-12-13(5-4-6-16(12)32-2)19-14-9-11(23)7-8-15(14)29-20(17(33-19)10-18(30)31)27-28-21(29)22(24,25)26/h4-9,17,19H,3,10H2,1-2H3,(H,30,31)/t17-,19-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.360	n/a	n/a	n/a	n/a	n/a	n/a
Daiichi Sankyo Co., Ltd. Curated by ChEMBL					Assay Description Inhibition of rat hepatic microsomal squalene synthase using [3H]FPP as substrate after by scintillation spectrophotometry				ACS Med Chem Lett 4: 932-6 (2013) Article DOI: 10.1021/ml400151c BindingDB Entry DOI: 10.7270/Q2J67JCV
					More data for this Ligand-Target Pair
Squalene synthase (Rattus norvegicus)	BDBM50442115 (CHEMBL2440128) Show SMILES COc1cccc([C@H]2O[C@H](CC(O)=O)c3nnc(n3-c3ccc(Cl)cc23)C(F)(F)F)c1OC(F)(F)F |r| Show InChI InChI=1S/C21H14ClF6N3O5/c1-34-13-4-2-3-10(17(13)36-21(26,27)28)16-11-7-9(22)5-6-12(11)31-18(14(35-16)8-15(32)33)29-30-19(31)20(23,24)25/h2-7,14,16H,8H2,1H3,(H,32,33)/t14-,16-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.700	n/a	n/a	n/a	n/a	n/a	n/a
Daiichi Sankyo Co., Ltd. Curated by ChEMBL					Assay Description Inhibition of rat hepatic microsomal squalene synthase using [3H]FPP as substrate after by scintillation spectrophotometry				ACS Med Chem Lett 4: 932-6 (2013) Article DOI: 10.1021/ml400151c BindingDB Entry DOI: 10.7270/Q2J67JCV
					More data for this Ligand-Target Pair
Squalene synthase (Rattus norvegicus)	BDBM50442113 (CHEMBL2441083) Show SMILES COc1cccc([C@H]2O[C@H](CC(O)=O)c3nnc(n3-c3ccc(Cl)cc23)C(F)(F)F)c1C |r| Show InChI InChI=1S/C21H17ClF3N3O4/c1-10-12(4-3-5-15(10)31-2)18-13-8-11(22)6-7-14(13)28-19(16(32-18)9-17(29)30)26-27-20(28)21(23,24)25/h3-8,16,18H,9H2,1-2H3,(H,29,30)/t16-,18-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.850	n/a	n/a	n/a	n/a	n/a	n/a
Daiichi Sankyo Co., Ltd. Curated by ChEMBL					Assay Description Inhibition of rat hepatic microsomal squalene synthase using [3H]FPP as substrate after by scintillation spectrophotometry				ACS Med Chem Lett 4: 932-6 (2013) Article DOI: 10.1021/ml400151c BindingDB Entry DOI: 10.7270/Q2J67JCV
					More data for this Ligand-Target Pair
Squalene synthase (Rattus norvegicus)	BDBM50442112 (CHEMBL2441084) Show SMILES COc1cccc([C@H]2O[C@H](CC(O)=O)c3nnc(n3-c3ccc(Cl)cc23)C(F)(F)F)c1Cl |r| Show InChI InChI=1S/C20H14Cl2F3N3O4/c1-31-13-4-2-3-10(16(13)22)17-11-7-9(21)5-6-12(11)28-18(14(32-17)8-15(29)30)26-27-19(28)20(23,24)25/h2-7,14,17H,8H2,1H3,(H,29,30)/t14-,17-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.10	n/a	n/a	n/a	n/a	n/a	n/a
Daiichi Sankyo Co., Ltd. Curated by ChEMBL					Assay Description Inhibition of rat hepatic microsomal squalene synthase using [3H]FPP as substrate after by scintillation spectrophotometry				ACS Med Chem Lett 4: 932-6 (2013) Article DOI: 10.1021/ml400151c BindingDB Entry DOI: 10.7270/Q2J67JCV
					More data for this Ligand-Target Pair
Squalene synthase (Rattus norvegicus)	BDBM50442116 (CHEMBL2441089) Show SMILES COc1cccc([C@H]2O[C@H](CC(O)=O)c3nnc(n3-c3ccc(Cl)cc23)C(F)(F)F)c1OC |r| Show InChI InChI=1S/C21H17ClF3N3O5/c1-31-14-5-3-4-11(18(14)32-2)17-12-8-10(22)6-7-13(12)28-19(15(33-17)9-16(29)30)26-27-20(28)21(23,24)25/h3-8,15,17H,9H2,1-2H3,(H,29,30)/t15-,17-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.60	n/a	n/a	n/a	n/a	n/a	n/a
Daiichi Sankyo Co., Ltd. Curated by ChEMBL					Assay Description Inhibition of rat hepatic microsomal squalene synthase using [3H]FPP as substrate after by scintillation spectrophotometry				ACS Med Chem Lett 4: 932-6 (2013) Article DOI: 10.1021/ml400151c BindingDB Entry DOI: 10.7270/Q2J67JCV
					More data for this Ligand-Target Pair
Squalene synthase (Rattus norvegicus)	BDBM50442117 (CHEMBL2441088) Show SMILES COc1cccc([C@H]2O[C@H](CCn3cc(cn3)C(O)=O)c3nnc(n3-c3ccc(Cl)cc23)C(F)(F)F)c1OC |r| Show InChI InChI=1S/C25H21ClF3N5O5/c1-37-18-5-3-4-15(21(18)38-2)20-16-10-14(26)6-7-17(16)34-22(31-32-24(34)25(27,28)29)19(39-20)8-9-33-12-13(11-30-33)23(35)36/h3-7,10-12,19-20H,8-9H2,1-2H3,(H,35,36)/t19-,20-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.20	n/a	n/a	n/a	n/a	n/a	n/a
Daiichi Sankyo Co., Ltd. Curated by ChEMBL					Assay Description Inhibition of rat hepatic microsomal squalene synthase using [3H]FPP as substrate after by scintillation spectrophotometry				ACS Med Chem Lett 4: 932-6 (2013) Article DOI: 10.1021/ml400151c BindingDB Entry DOI: 10.7270/Q2J67JCV
					More data for this Ligand-Target Pair
Squalene synthase (Rattus norvegicus)	BDBM50442118 (CHEMBL2441087) Show SMILES COc1cccc([C@H]2O[C@H](CCn3cc(cn3)C(O)=O)c3nnc(CF)n3-c3ccc(Cl)cc23)c1OC |r| Show InChI InChI=1S/C25H23ClFN5O5/c1-35-19-5-3-4-16(23(19)36-2)22-17-10-15(26)6-7-18(17)32-21(11-27)29-30-24(32)20(37-22)8-9-31-13-14(12-28-31)25(33)34/h3-7,10,12-13,20,22H,8-9,11H2,1-2H3,(H,33,34)/t20-,22-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD 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
Daiichi Sankyo Co., Ltd. Curated by ChEMBL					Assay Description Inhibition of rat hepatic microsomal squalene synthase using [3H]FPP as substrate after by scintillation spectrophotometry				ACS Med Chem Lett 4: 932-6 (2013) Article DOI: 10.1021/ml400151c BindingDB Entry DOI: 10.7270/Q2J67JCV
					More data for this Ligand-Target Pair
Squalene synthase (Rattus norvegicus)	BDBM50442119 (CHEMBL2441086) Show SMILES COc1cccc([C@H]2O[C@H](CCn3cc(cn3)C(O)=O)c3nnc(C(C)C)n3-c3ccc(Cl)cc23)c1OC |r| Show InChI InChI=1S/C27H28ClN5O5/c1-15(2)25-30-31-26-22(10-11-32-14-16(13-29-32)27(34)35)38-23(18-6-5-7-21(36-3)24(18)37-4)19-12-17(28)8-9-20(19)33(25)26/h5-9,12-15,22-23H,10-11H2,1-4H3,(H,34,35)/t22-,23-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	11	n/a	n/a	n/a	n/a	n/a	n/a
Daiichi Sankyo Co., Ltd. Curated by ChEMBL					Assay Description Inhibition of rat hepatic microsomal squalene synthase using [3H]FPP as substrate after by scintillation spectrophotometry				ACS Med Chem Lett 4: 932-6 (2013) Article DOI: 10.1021/ml400151c BindingDB Entry DOI: 10.7270/Q2J67JCV
					More data for this Ligand-Target Pair
Squalene synthase (Rattus norvegicus)	BDBM50442120 (CHEMBL2441085) Show SMILES COc1cccc([C@H]2O[C@H](CCn3cc(cn3)C(O)=O)c3nnc(C)n3-c3ccc(Cl)cc23)c1OC |r| Show InChI InChI=1S/C25H24ClN5O5/c1-14-28-29-24-21(9-10-30-13-15(12-27-30)25(32)33)36-22(17-5-4-6-20(34-2)23(17)35-3)18-11-16(26)7-8-19(18)31(14)24/h4-8,11-13,21-22H,9-10H2,1-3H3,(H,32,33)/t21-,22-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	36	n/a	n/a	n/a	n/a	n/a	n/a
Daiichi Sankyo Co., Ltd. Curated by ChEMBL					Assay Description Inhibition of rat hepatic microsomal squalene synthase using [3H]FPP as substrate after by scintillation spectrophotometry				ACS Med Chem Lett 4: 932-6 (2013) Article DOI: 10.1021/ml400151c BindingDB Entry DOI: 10.7270/Q2J67JCV
					More data for this Ligand-Target Pair