Compile Data Set for Download or QSAR

Found 16 hits of ki for UniProtKB: Q29550   

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
Liver carboxylesterase (Sus scrofa)	BDBM50570559 (CHEMBL4868687) Show SMILES COC(=O)C(=N/Nc1ccc(C)cc1)\C(=O)C(F)(F)F Show InChI	PDB KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	14	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Competitive inhibition of porcine liver carboxylesterase by double reciprocal Lineweaver-Burk plot analysis				Citation and Details Article DOI: 10.1016/j.ejmech.2021.113385 BindingDB Entry DOI: 10.7270/Q2FJ2MK0
					More data for this Ligand-Target Pair
Liver carboxylesterase (Sus scrofa)	BDBM50300582 (CHEMBL573979 | Dibutyl 2,2,2-trifluoro-1-phenyleth...) Show SMILES CCCCOP(=O)(OCCCC)OC(c1ccccc1)C(F)(F)F Show InChI InChI=1S/C16H24F3O4P/c1-3-5-12-21-24(20,22-13-6-4-2)23-15(16(17,18)19)14-10-8-7-9-11-14/h7-11,15H,3-6,12-13H2,1-2H3	PDB KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	156	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Physiologically Active Compounds Russian Academy of Sciences Curated by ChEMBL					Assay Description Inhibition of pig liver carboxylesterase by Lineweaver-Burk analysis				Bioorg Med Chem Lett 19: 5528-30 (2009) Article DOI: 10.1016/j.bmcl.2009.08.065 BindingDB Entry DOI: 10.7270/Q2VH5NXD
					More data for this Ligand-Target Pair
Liver carboxylesterase (Sus scrofa)	BDBM50267978 (CHEMBL4096931) Show SMILES CCOC(=O)C1=NNc2cc(nn2C1(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)-c1ccccc1 |t:5| Show InChI InChI=1S/C18H13F9N4O3/c1-2-34-13(32)12-14(33,15(19,20)16(21,22)17(23,24)18(25,26)27)31-11(28-29-12)8-10(30-31)9-6-4-3-5-7-9/h3-8,28,33H,2H2,1H3	PDB KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	230	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Postovsky Institute of Organic Synthesis, Urals Branch of Russian Academy of Sciences, Yekaterinburg 620990, Russia. Curated by ChEMBL					Assay Description Competitive inhibition of porcine liver carboxylesterase using varying levels of 4-nitrophenol acetate as substrate preincubated for 10 mins followed...				Bioorg Med Chem 25: 3997-4007 (2017) Article DOI: 10.1016/j.bmc.2017.05.045 BindingDB Entry DOI: 10.7270/Q2F76G21
					More data for this Ligand-Target Pair
Liver carboxylesterase (Sus scrofa)	BDBM50529195 (CHEMBL4475685) Show SMILES Cc1ccc(N\N=C(/C(O)=O)C(=O)C(F)(F)F)cc1 Show InChI InChI=1S/C11H9F3N2O3/c1-6-2-4-7(5-3-6)15-16-8(10(18)19)9(17)11(12,13)14/h2-5,15H,1H3,(H,18,19)/b16-8-	PDB KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	337	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Ural Branch of Russian Academy of Sciences Curated by ChEMBL					Assay Description Competitive inhibition of porcine liver carboxylesterase by double reciprocal Lineweaver-Burk plot analysis				Bioorg Med Chem Lett 29: (2019) Article DOI: 10.1016/j.bmcl.2019.126716 BindingDB Entry DOI: 10.7270/Q2CR5XTF
					More data for this Ligand-Target Pair
Liver carboxylesterase (Sus scrofa)	BDBM50500766 (CHEMBL3754409) Show SMILES I.CC(C)(C)c1ccc(CN(Cc2ccccc2)C2=NCC(CI)S2)cc1 |t:18| Show InChI InChI=1S/C22H27IN2S.HI/c1-22(2,3)19-11-9-18(10-12-19)16-25(15-17-7-5-4-6-8-17)21-24-14-20(13-23)26-21;/h4-12,20H,13-16H2,1-3H3;1H	PDB KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	400	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Physiologically Active Compounds Russian Academy of Sciences Curated by ChEMBL					Assay Description Noncompetitive inhibition of porcine liver carboxylesterase using 4-nitrophenol acetate as substrate assessed as steady state inhibition constant pre...				Bioorg Med Chem 24: 1050-62 (2016) Article DOI: 10.1016/j.bmc.2016.01.031 BindingDB Entry DOI: 10.7270/Q2B85C4Q
					More data for this Ligand-Target Pair
Liver carboxylesterase (Sus scrofa)	BDBM50500752 (CHEMBL3754327) Show SMILES Br.CC(C)(C)c1ccc(CN(Cc2ccccc2)C2=NCC(CBr)S2)cc1 |t:18| Show InChI InChI=1S/C22H27BrN2S.BrH/c1-22(2,3)19-11-9-18(10-12-19)16-25(15-17-7-5-4-6-8-17)21-24-14-20(13-23)26-21;/h4-12,20H,13-16H2,1-3H3;1H	PDB KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	440	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Physiologically Active Compounds Russian Academy of Sciences Curated by ChEMBL					Assay Description Noncompetitive inhibition of porcine liver carboxylesterase using 4-nitrophenol acetate as substrate assessed as steady state inhibition constant pre...				Bioorg Med Chem 24: 1050-62 (2016) Article DOI: 10.1016/j.bmc.2016.01.031 BindingDB Entry DOI: 10.7270/Q2B85C4Q
					More data for this Ligand-Target Pair
Liver carboxylesterase (Sus scrofa)	BDBM50268001 (CHEMBL4100446) Show SMILES COC(=O)C1=NNc2nnnn2C1(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F |t:4| Show InChI InChI=1S/C9H5F9N6O3/c1-27-3(25)2-5(26,24-4(20-19-2)21-22-23-24)6(10,11)7(12,13)8(14,15)9(16,17)18/h26H,1H3,(H,20,21,23)	PDB KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	570	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Postovsky Institute of Organic Synthesis, Urals Branch of Russian Academy of Sciences, Yekaterinburg 620990, Russia. Curated by ChEMBL					Assay Description Competitive inhibition of porcine liver carboxylesterase using varying levels of 4-nitrophenol acetate as substrate preincubated for 10 mins followed...				Bioorg Med Chem 25: 3997-4007 (2017) Article DOI: 10.1016/j.bmc.2017.05.045 BindingDB Entry DOI: 10.7270/Q2F76G21
					More data for this Ligand-Target Pair
Liver carboxylesterase (Sus scrofa)	BDBM50267979 (CHEMBL4069738) Show SMILES COC(=O)C1=NNc2cc(nn2C1(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)-c1ccccc1 |t:4| Show InChI InChI=1S/C17H11F9N4O3/c1-33-12(31)11-13(32,14(18,19)15(20,21)16(22,23)17(24,25)26)30-10(27-28-11)7-9(29-30)8-5-3-2-4-6-8/h2-7,27,32H,1H3	PDB KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	700	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Postovsky Institute of Organic Synthesis, Urals Branch of Russian Academy of Sciences, Yekaterinburg 620990, Russia. Curated by ChEMBL					Assay Description Competitive inhibition of porcine liver carboxylesterase using varying levels of 4-nitrophenol acetate as substrate preincubated for 10 mins followed...				Bioorg Med Chem 25: 3997-4007 (2017) Article DOI: 10.1016/j.bmc.2017.05.045 BindingDB Entry DOI: 10.7270/Q2F76G21
					More data for this Ligand-Target Pair
Liver carboxylesterase (Sus scrofa)	BDBM50267977 (CHEMBL4080436) Show SMILES CCOC(=O)C1=NNc2cc(nn2C1(O)C(F)(F)C(F)(F)F)-c1ccccc1 |t:5| Show InChI InChI=1S/C16H13F5N4O3/c1-2-28-13(26)12-14(27,15(17,18)16(19,20)21)25-11(22-23-12)8-10(24-25)9-6-4-3-5-7-9/h3-8,22,27H,2H2,1H3	PDB KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	1.61E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Postovsky Institute of Organic Synthesis, Urals Branch of Russian Academy of Sciences, Yekaterinburg 620990, Russia. Curated by ChEMBL					Assay Description Competitive inhibition of porcine liver carboxylesterase using varying levels of 4-nitrophenol acetate as substrate preincubated for 10 mins followed...				Bioorg Med Chem 25: 3997-4007 (2017) Article DOI: 10.1016/j.bmc.2017.05.045 BindingDB Entry DOI: 10.7270/Q2F76G21
					More data for this Ligand-Target Pair
Liver carboxylesterase (Sus scrofa)	BDBM50500755 (CHEMBL3752466) Show SMILES I.CC(C)c1ccc(CN(Cc2ccccc2)C2=NCC(CI)S2)cc1 |t:17| Show InChI InChI=1S/C21H25IN2S.HI/c1-16(2)19-10-8-18(9-11-19)15-24(14-17-6-4-3-5-7-17)21-23-13-20(12-22)25-21;/h3-11,16,20H,12-15H2,1-2H3;1H	PDB KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	2.09E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Physiologically Active Compounds Russian Academy of Sciences Curated by ChEMBL					Assay Description Noncompetitive inhibition of porcine liver carboxylesterase using 4-nitrophenol acetate as substrate assessed as steady state inhibition constant pre...				Bioorg Med Chem 24: 1050-62 (2016) Article DOI: 10.1016/j.bmc.2016.01.031 BindingDB Entry DOI: 10.7270/Q2B85C4Q
					More data for this Ligand-Target Pair
Liver carboxylesterase (Sus scrofa)	BDBM50300581 (CHEMBL575301 | Diethyl 2,2,2-trifluoro-1-phenyleth...) Show SMILES CCOP(=O)(OCC)OC(c1ccccc1)C(F)(F)F Show InChI InChI=1S/C12H16F3O4P/c1-3-17-20(16,18-4-2)19-11(12(13,14)15)10-8-6-5-7-9-10/h5-9,11H,3-4H2,1-2H3	PDB KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	3.33E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Physiologically Active Compounds Russian Academy of Sciences Curated by ChEMBL					Assay Description Inhibition of pig liver carboxylesterase by Lineweaver-Burk analysis				Bioorg Med Chem Lett 19: 5528-30 (2009) Article DOI: 10.1016/j.bmcl.2009.08.065 BindingDB Entry DOI: 10.7270/Q2VH5NXD
					More data for this Ligand-Target Pair
Liver carboxylesterase (Sus scrofa)	BDBM50500757 (CHEMBL3752682) Show SMILES Br.CC(C)c1ccc(CN(Cc2ccccc2)C2=NCC(CBr)S2)cc1 |t:17| Show InChI InChI=1S/C21H25BrN2S.BrH/c1-16(2)19-10-8-18(9-11-19)15-24(14-17-6-4-3-5-7-17)21-23-13-20(12-22)25-21;/h3-11,16,20H,12-15H2,1-2H3;1H	PDB KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	3.54E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Physiologically Active Compounds Russian Academy of Sciences Curated by ChEMBL					Assay Description Noncompetitive inhibition of porcine liver carboxylesterase using 4-nitrophenol acetate as substrate assessed as steady state inhibition constant pre...				Bioorg Med Chem 24: 1050-62 (2016) Article DOI: 10.1016/j.bmc.2016.01.031 BindingDB Entry DOI: 10.7270/Q2B85C4Q
					More data for this Ligand-Target Pair
Liver carboxylesterase (Sus scrofa)	BDBM50267981 (CHEMBL4089864) Show SMILES COC(=O)C1=NNc2ncnn2C1(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F |t:4| Show InChI InChI=1S/C10H6F9N5O3/c1-27-4(25)3-6(26,24-5(23-22-3)20-2-21-24)7(11,12)8(13,14)9(15,16)10(17,18)19/h2,26H,1H3,(H,20,21,23)	PDB KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	6.51E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Postovsky Institute of Organic Synthesis, Urals Branch of Russian Academy of Sciences, Yekaterinburg 620990, Russia. Curated by ChEMBL					Assay Description Competitive inhibition of porcine liver carboxylesterase using varying levels of 4-nitrophenol acetate as substrate preincubated for 10 mins followed...				Bioorg Med Chem 25: 3997-4007 (2017) Article DOI: 10.1016/j.bmc.2017.05.045 BindingDB Entry DOI: 10.7270/Q2F76G21
					More data for this Ligand-Target Pair
Liver carboxylesterase (Sus scrofa)	BDBM50300580 (CHEMBL575281 | Dimethyl 2,2,2-trifluoro-1-phenylet...) Show SMILES COP(=O)(OC)OC(c1ccccc1)C(F)(F)F Show InChI InChI=1S/C10H12F3O4P/c1-15-18(14,16-2)17-9(10(11,12)13)8-6-4-3-5-7-8/h3-7,9H,1-2H3	PDB KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	6.64E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Physiologically Active Compounds Russian Academy of Sciences Curated by ChEMBL					Assay Description Inhibition of pig liver carboxylesterase by Lineweaver-Burk analysis				Bioorg Med Chem Lett 19: 5528-30 (2009) Article DOI: 10.1016/j.bmcl.2009.08.065 BindingDB Entry DOI: 10.7270/Q2VH5NXD
					More data for this Ligand-Target Pair
Liver carboxylesterase (Sus scrofa)	BDBM50500758 (CHEMBL3753216) Show SMILES Br.COc1ccc(CN(Cc2ccccc2)C2=NCC(CBr)S2)cc1 |t:16| Show InChI InChI=1S/C19H21BrN2OS.BrH/c1-23-17-9-7-16(8-10-17)14-22(13-15-5-3-2-4-6-15)19-21-12-18(11-20)24-19;/h2-10,18H,11-14H2,1H3;1H	PDB KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	7.37E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Physiologically Active Compounds Russian Academy of Sciences Curated by ChEMBL					Assay Description Noncompetitive inhibition of porcine liver carboxylesterase using 4-nitrophenol acetate as substrate assessed as steady state inhibition constant pre...				Bioorg Med Chem 24: 1050-62 (2016) Article DOI: 10.1016/j.bmc.2016.01.031 BindingDB Entry DOI: 10.7270/Q2B85C4Q
					More data for this Ligand-Target Pair
Liver carboxylesterase (Sus scrofa)	BDBM50500748 (CHEMBL3753156) Show SMILES I.COc1ccc(CN(Cc2ccccc2)C2=NCC(CI)S2)cc1 |t:16| Show InChI InChI=1S/C19H21IN2OS.HI/c1-23-17-9-7-16(8-10-17)14-22(13-15-5-3-2-4-6-15)19-21-12-18(11-20)24-19;/h2-10,18H,11-14H2,1H3;1H	PDB KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	Article PubMed	7.81E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Physiologically Active Compounds Russian Academy of Sciences Curated by ChEMBL					Assay Description Noncompetitive inhibition of porcine liver carboxylesterase using 4-nitrophenol acetate as substrate assessed as steady state inhibition constant pre...				Bioorg Med Chem 24: 1050-62 (2016) Article DOI: 10.1016/j.bmc.2016.01.031 BindingDB Entry DOI: 10.7270/Q2B85C4Q
					More data for this Ligand-Target Pair