Compile Data Set for Download or QSAR

Found 46 hits with Last Name = 'song' and Initial = 'yq'   

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
Cocaine esterase (Homo sapiens (Human))	BDBM50552232 (CHEMBL4776624) Show SMILES COc1cc(\C=C2/Cc3ccc(cc3C2=O)N2CCCC2)ccc1O Show InChI	NCI pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	68	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Mixed inhibition of hCES2A in human liver microsome assessed as reduction in fluorescein diacetate hydrolysis preincubated for 10 mins followed by su...				Citation and Details Article DOI: 10.1016/j.ejmech.2020.112856 BindingDB Entry DOI: 10.7270/Q2NZ8CB7
					More data for this Ligand-Target Pair
Cocaine esterase (Homo sapiens (Human))	BDBM50017698 (4-(4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl)-N,N...) Show SMILES CN(C)C(=O)C(CCN1CCC(O)(CC1)c1ccc(Cl)cc1)(c1ccccc1)c1ccccc1 Show InChI InChI=1S/C29H33ClN2O2/c1-31(2)27(33)29(24-9-5-3-6-10-24,25-11-7-4-8-12-25)19-22-32-20-17-28(34,18-21-32)23-13-15-26(30)16-14-23/h3-16,34H,17-22H2,1-2H3	NCI pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid UniChem Patents Similars	Article PubMed	1.50E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of human CES2A using 4-methylumbelliferone as a substrate				Citation and Details Article DOI: 10.1016/j.ejmech.2020.112856 BindingDB Entry DOI: 10.7270/Q2NZ8CB7
					More data for this Ligand-Target Pair
Cocaine esterase (Homo sapiens (Human))	BDBM50552232 (CHEMBL4776624) Show SMILES COc1cc(\C=C2/Cc3ccc(cc3C2=O)N2CCCC2)ccc1O Show InChI	NCI pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	52	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of hCES2A in human liver microsome assessed as reduction in fluorescein diacetate hydrolysis preincubated for 10 mins followed by substrat...				Citation and Details Article DOI: 10.1016/j.ejmech.2020.112856 BindingDB Entry DOI: 10.7270/Q2NZ8CB7
					More data for this Ligand-Target Pair
Liver carboxylesterase 1 (Homo sapiens (Human))	BDBM50553898 (CHEMBL4789029) Show SMILES [H][C@]12CC[C@@]3(C)[C@@]([H])(CC[C@]4(C)[C@]3([H])CC=C3[C@]5([H])CC(C)(C)CC[C@@]5(CC[C@@]43C)C(O)=O)[C@]1(C)COC(C)(C)O2 |r,t:16| Show InChI	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	100	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of CES1A1 in human liver microsomes using D-luciferin methyl ester as substrate preincubated for 10 mins followed by substrate addition an...				Citation and Details Article DOI: 10.1021/acs.jnatprod.0c00464 BindingDB Entry DOI: 10.7270/Q2BG2SMW
					More data for this Ligand-Target Pair
Liver carboxylesterase 1 (Homo sapiens (Human))	BDBM50310723 (30-norhederagenin | CHEMBL1081326) Show SMILES C[C@@]1(CO)[C@@H](O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC=C2[C@@H]3CC(=C)CC[C@@]3(CC[C@@]12C)C(O)=O |r,t:19| Show InChI InChI=1S/C29H44O4/c1-18-8-13-29(24(32)33)15-14-27(4)19(20(29)16-18)6-7-22-25(2)11-10-23(31)26(3,17-30)21(25)9-12-28(22,27)5/h6,20-23,30-31H,1,7-17H2,2-5H3,(H,32,33)/t20-,21+,22+,23-,25-,26-,27+,28+,29-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	100	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of CES1A1 in human liver microsomes using D-luciferin methyl ester as substrate preincubated for 10 mins followed by substrate addition an...				Citation and Details Article DOI: 10.1021/acs.jnatprod.0c00464 BindingDB Entry DOI: 10.7270/Q2BG2SMW
					More data for this Ligand-Target Pair
Liver carboxylesterase 1 (Homo sapiens (Human))	BDBM50242248 (CHEMBL461060 | beta-amyrenone | beta-amyrinone | o...) Show SMILES CC1(C)CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1 |r,c:11| Show InChI InChI=1S/C30H48O/c1-25(2)15-16-27(5)17-18-29(7)20(21(27)19-25)9-10-23-28(6)13-12-24(31)26(3,4)22(28)11-14-30(23,29)8/h9,21-23H,10-19H2,1-8H3/t21-,22-,23+,27+,28-,29+,30+/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	100	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of CES1A1 in human liver microsomes using D-luciferin methyl ester as substrate preincubated for 10 mins followed by substrate addition an...				Citation and Details Article DOI: 10.1021/acs.jnatprod.0c00464 BindingDB Entry DOI: 10.7270/Q2BG2SMW
					More data for this Ligand-Target Pair
Liver carboxylesterase 1 (Homo sapiens (Human))	BDBM50377927 (Clerodol | Fagarasterol | Farganasterol | LUPEOL |...) Show SMILES CC(=C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]12 |r| Show InChI InChI=1S/C30H50O/c1-19(2)20-11-14-27(5)17-18-29(7)21(25(20)27)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h20-25,31H,1,9-18H2,2-8H3/t20-,21+,22-,23+,24-,25+,27+,28-,29+,30+/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase MCE KEGG PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	100	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of CES1A1 in human liver microsomes using D-luciferin methyl ester as substrate preincubated for 10 mins followed by substrate addition an...				Citation and Details Article DOI: 10.1021/acs.jnatprod.0c00464 BindingDB Entry DOI: 10.7270/Q2BG2SMW
					More data for this Ligand-Target Pair
Liver carboxylesterase 1 (Homo sapiens (Human))	BDBM50553897 (CHEMBL4800408) Show SMILES [H][C@]12[C@@H](CC[C@@]1(CC[C@]1(C)[C@]2([H])CC[C@]2([H])[C@@]3(C)CC[C@]4([H])OC(C)(C)OC[C@@]4(C)[C@]3([H])CC[C@@]12C)C(O)=O)C(C)=C |r| Show InChI	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	100	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of CES1A1 in human liver microsomes using D-luciferin methyl ester as substrate preincubated for 10 mins followed by substrate addition an...				Citation and Details Article DOI: 10.1021/acs.jnatprod.0c00464 BindingDB Entry DOI: 10.7270/Q2BG2SMW
					More data for this Ligand-Target Pair
Liver carboxylesterase 1 (Homo sapiens (Human))	BDBM23209 ((1R,2R,5S,8R,9R,10R,13R,14R,17S,18R,19R)-17-hydrox...) Show SMILES [H][C@]12[C@@H](CC[C@@]1(CC[C@]1(C)[C@]2([H])CC[C@]2([H])[C@@]3(C)CC[C@H](O)[C@@](C)(CO)[C@]3([H])CC[C@@]12C)C(O)=O)C(C)=C Show InChI InChI=1S/C30H48O4/c1-18(2)19-9-14-30(25(33)34)16-15-28(5)20(24(19)30)7-8-22-26(3)12-11-23(32)27(4,17-31)21(26)10-13-29(22,28)6/h19-24,31-32H,1,7-17H2,2-6H3,(H,33,34)/t19-,20+,21+,22+,23-,24+,26-,27-,28+,29+,30-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	100	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of CES1A1 in human liver microsomes using D-luciferin methyl ester as substrate preincubated for 10 mins followed by substrate addition an...				Citation and Details Article DOI: 10.1021/acs.jnatprod.0c00464 BindingDB Entry DOI: 10.7270/Q2BG2SMW
					More data for this Ligand-Target Pair
Liver carboxylesterase 1 (Homo sapiens (Human))	BDBM50553899 (CHEMBL4756235) Show SMILES [H][C@]12CC[C@@]3(C)[C@@]([H])(CC[C@]4(C)[C@]3([H])CC=C3[C@]5([H])CC(=C)CC[C@@]5(CC[C@@]43C)C(O)=O)[C@]1(C)COC(C)(C)O2 |r,t:16| Show InChI	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	100	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of CES1A1 in human liver microsomes using D-luciferin methyl ester as substrate preincubated for 10 mins followed by substrate addition an...				Citation and Details Article DOI: 10.1021/acs.jnatprod.0c00464 BindingDB Entry DOI: 10.7270/Q2BG2SMW
					More data for this Ligand-Target Pair
Liver carboxylesterase 1 (Homo sapiens (Human))	BDBM50148911 ((3beta)-3-hydroxyurs-12-en-28-oic acid | 3beta-hyd...) Show SMILES C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2[C@H]1C)C(O)=O |r,c:9| Show InChI InChI=1S/C30H48O3/c1-18-10-15-30(25(32)33)17-16-28(6)20(24(30)19(18)2)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h8,18-19,21-24,31H,9-17H2,1-7H3,(H,32,33)/t18-,19+,21+,22-,23+,24+,27+,28-,29-,30+/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	100	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of CES1A1 in human liver microsomes using D-luciferin methyl ester as substrate preincubated for 10 mins followed by substrate addition an...				Citation and Details Article DOI: 10.1021/acs.jnatprod.0c00464 BindingDB Entry DOI: 10.7270/Q2BG2SMW
					More data for this Ligand-Target Pair
Liver carboxylesterase 1 (Homo sapiens (Human))	BDBM50346601 (NSC-114945 | OLEANOLIC_ACID | Oleanolic acid | Ole...) Show SMILES CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(O)=O |r,c:10| Show InChI InChI=1S/C30H48O3/c1-25(2)14-16-30(24(32)33)17-15-28(6)19(20(30)18-25)8-9-22-27(5)12-11-23(31)26(3,4)21(27)10-13-29(22,28)7/h8,20-23,31H,9-18H2,1-7H3,(H,32,33)/t20-,21-,22+,23-,27-,28+,29+,30-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase MCE KEGG PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	100	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of CES1A1 in human liver microsomes using D-luciferin methyl ester as substrate preincubated for 10 mins followed by substrate addition an...				Citation and Details Article DOI: 10.1021/acs.jnatprod.0c00464 BindingDB Entry DOI: 10.7270/Q2BG2SMW
					More data for this Ligand-Target Pair
Cocaine esterase (Homo sapiens (Human))	BDBM50552233 (CHEMBL4748399) Show SMILES CCN(CC)c1ccc2C\C(=C/c3ccc(O)c(OC)c3)C(=O)c2c1 Show InChI	NCI pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	380	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of hCES2A in human liver microsome assessed as reduction in fluorescein diacetate hydrolysis preincubated for 10 mins followed by substrat...				Citation and Details Article DOI: 10.1016/j.ejmech.2020.112856 BindingDB Entry DOI: 10.7270/Q2NZ8CB7
					More data for this Ligand-Target Pair
Cocaine esterase (Homo sapiens (Human))	BDBM50552231 (CHEMBL4740149) Show SMILES COc1cc(\C=C2/Cc3ccc(cc3C2=O)N2CCCCC2)ccc1O Show InChI	NCI pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	610	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of hCES2A in human liver microsome assessed as reduction in fluorescein diacetate hydrolysis preincubated for 10 mins followed by substrat...				Citation and Details Article DOI: 10.1016/j.ejmech.2020.112856 BindingDB Entry DOI: 10.7270/Q2NZ8CB7
					More data for this Ligand-Target Pair
Cocaine esterase (Homo sapiens (Human))	BDBM50556551 (CHEMBL4780848) Show SMILES COc1cc(\C=C2/Cc3ccc(NC(C)=O)cc3C2=O)ccc1O Show InChI	NCI pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	630	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of hCES2A in human liver microsome assessed as reduction in fluorescein diacetate hydrolysis preincubated for 10 mins followed by substrat...				Citation and Details Article DOI: 10.1016/j.ejmech.2020.112856 BindingDB Entry DOI: 10.7270/Q2NZ8CB7
					More data for this Ligand-Target Pair
Cocaine esterase (Homo sapiens (Human))	BDBM50556550 (CHEMBL4748929) Show SMILES COc1cc(\C=C2/Cc3ccc(cc3C2=O)N2CCCCCC2)ccc1O Show InChI	NCI pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	810	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of hCES2A in human liver microsome assessed as reduction in fluorescein diacetate hydrolysis preincubated for 10 mins followed by substrat...				Citation and Details Article DOI: 10.1016/j.ejmech.2020.112856 BindingDB Entry DOI: 10.7270/Q2NZ8CB7
					More data for this Ligand-Target Pair
Cocaine esterase (Homo sapiens (Human))	BDBM50552214 (CHEMBL4747287) Show SMILES COc1cc(\C=C2/Cc3ccc(O)cc3C2=O)ccc1O Show InChI	NCI pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.09E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of hCES2A in human liver microsome assessed as reduction in fluorescein diacetate hydrolysis preincubated for 10 mins followed by substrat...				Citation and Details Article DOI: 10.1016/j.ejmech.2020.112856 BindingDB Entry DOI: 10.7270/Q2NZ8CB7
					More data for this Ligand-Target Pair
Cocaine esterase (Homo sapiens (Human))	BDBM50552212 (CHEMBL4761197) Show SMILES COc1cc(\C=C2/Cc3ccccc3C2=O)ccc1O Show InChI	NCI pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.31E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of hCES2A in human liver microsome assessed as reduction in fluorescein diacetate hydrolysis preincubated for 10 mins followed by substrat...				Citation and Details Article DOI: 10.1016/j.ejmech.2020.112856 BindingDB Entry DOI: 10.7270/Q2NZ8CB7
					More data for this Ligand-Target Pair
Cocaine esterase (Homo sapiens (Human))	BDBM50552215 (CHEMBL4751728) Show SMILES COc1cc(\C=C2/Cc3ccc(N)cc3C2=O)ccc1O Show InChI	NCI pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.48E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of hCES2A in human liver microsome assessed as reduction in fluorescein diacetate hydrolysis preincubated for 10 mins followed by substrat...				Citation and Details Article DOI: 10.1016/j.ejmech.2020.112856 BindingDB Entry DOI: 10.7270/Q2NZ8CB7
					More data for this Ligand-Target Pair
Cocaine esterase (Homo sapiens (Human))	BDBM50552229 (CHEMBL4752404) Show SMILES CCCOc1ccc2C\C(=C/c3ccc(O)c(OC)c3)C(=O)c2c1 Show InChI	NCI pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.62E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of hCES2A in human liver microsome assessed as reduction in fluorescein diacetate hydrolysis preincubated for 10 mins followed by substrat...				Citation and Details Article DOI: 10.1016/j.ejmech.2020.112856 BindingDB Entry DOI: 10.7270/Q2NZ8CB7
					More data for this Ligand-Target Pair
Cocaine esterase (Homo sapiens (Human))	BDBM50553899 (CHEMBL4756235) Show SMILES [H][C@]12CC[C@@]3(C)[C@@]([H])(CC[C@]4(C)[C@]3([H])CC=C3[C@]5([H])CC(=C)CC[C@@]5(CC[C@@]43C)C(O)=O)[C@]1(C)COC(C)(C)O2 |r,t:16| Show InChI	NCI pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	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
TBA					Assay Description Inhibition of CES2A1 in human liver microsomes using D-luciferin methyl ester as substrate preincubated for 10 mins followed by substrate addition an...				Citation and Details Article DOI: 10.1021/acs.jnatprod.0c00464 BindingDB Entry DOI: 10.7270/Q2BG2SMW
					More data for this Ligand-Target Pair
Cocaine esterase (Homo sapiens (Human))	BDBM50310723 (30-norhederagenin | CHEMBL1081326) Show SMILES C[C@@]1(CO)[C@@H](O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC=C2[C@@H]3CC(=C)CC[C@@]3(CC[C@@]12C)C(O)=O |r,t:19| Show InChI InChI=1S/C29H44O4/c1-18-8-13-29(24(32)33)15-14-27(4)19(20(29)16-18)6-7-22-25(2)11-10-23(31)26(3,17-30)21(25)9-12-28(22,27)5/h6,20-23,30-31H,1,7-17H2,2-5H3,(H,32,33)/t20-,21+,22+,23-,25-,26-,27+,28+,29-/m0/s1	NCI pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.90E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of CES2A1 in human liver microsomes using D-luciferin methyl ester as substrate preincubated for 10 mins followed by substrate addition an...				Citation and Details Article DOI: 10.1021/acs.jnatprod.0c00464 BindingDB Entry DOI: 10.7270/Q2BG2SMW
					More data for this Ligand-Target Pair
Cocaine esterase (Homo sapiens (Human))	BDBM50553898 (CHEMBL4789029) Show SMILES [H][C@]12CC[C@@]3(C)[C@@]([H])(CC[C@]4(C)[C@]3([H])CC=C3[C@]5([H])CC(C)(C)CC[C@@]5(CC[C@@]43C)C(O)=O)[C@]1(C)COC(C)(C)O2 |r,t:16| Show InChI	NCI pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	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
TBA					Assay Description Inhibition of CES2A1 in human liver microsomes using D-luciferin methyl ester as substrate preincubated for 10 mins followed by substrate addition an...				Citation and Details Article DOI: 10.1021/acs.jnatprod.0c00464 BindingDB Entry DOI: 10.7270/Q2BG2SMW
					More data for this Ligand-Target Pair
Cocaine esterase (Homo sapiens (Human))	BDBM50242248 (CHEMBL461060 | beta-amyrenone | beta-amyrinone | o...) Show SMILES CC1(C)CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1 |r,c:11| Show InChI InChI=1S/C30H48O/c1-25(2)15-16-27(5)17-18-29(7)20(21(27)19-25)9-10-23-28(6)13-12-24(31)26(3,4)22(28)11-14-30(23,29)8/h9,21-23H,10-19H2,1-8H3/t21-,22-,23+,27+,28-,29+,30+/m0/s1	NCI pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.90E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of CES2A1 in human liver microsomes using D-luciferin methyl ester as substrate preincubated for 10 mins followed by substrate addition an...				Citation and Details Article DOI: 10.1021/acs.jnatprod.0c00464 BindingDB Entry DOI: 10.7270/Q2BG2SMW
					More data for this Ligand-Target Pair
Cocaine esterase (Homo sapiens (Human))	BDBM50377927 (Clerodol | Fagarasterol | Farganasterol | LUPEOL |...) Show SMILES CC(=C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]12 |r| Show InChI InChI=1S/C30H50O/c1-19(2)20-11-14-27(5)17-18-29(7)21(25(20)27)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h20-25,31H,1,9-18H2,2-8H3/t20-,21+,22-,23+,24-,25+,27+,28-,29+,30+/m0/s1	NCI pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE KEGG PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.90E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of CES2A1 in human liver microsomes using D-luciferin methyl ester as substrate preincubated for 10 mins followed by substrate addition an...				Citation and Details Article DOI: 10.1021/acs.jnatprod.0c00464 BindingDB Entry DOI: 10.7270/Q2BG2SMW
					More data for this Ligand-Target Pair
Cocaine esterase (Homo sapiens (Human))	BDBM50553897 (CHEMBL4800408) Show SMILES [H][C@]12[C@@H](CC[C@@]1(CC[C@]1(C)[C@]2([H])CC[C@]2([H])[C@@]3(C)CC[C@]4([H])OC(C)(C)OC[C@@]4(C)[C@]3([H])CC[C@@]12C)C(O)=O)C(C)=C |r| Show InChI	NCI pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	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
TBA					Assay Description Inhibition of CES2A1 in human liver microsomes using D-luciferin methyl ester as substrate preincubated for 10 mins followed by substrate addition an...				Citation and Details Article DOI: 10.1021/acs.jnatprod.0c00464 BindingDB Entry DOI: 10.7270/Q2BG2SMW
					More data for this Ligand-Target Pair
Cocaine esterase (Homo sapiens (Human))	BDBM23209 ((1R,2R,5S,8R,9R,10R,13R,14R,17S,18R,19R)-17-hydrox...) Show SMILES [H][C@]12[C@@H](CC[C@@]1(CC[C@]1(C)[C@]2([H])CC[C@]2([H])[C@@]3(C)CC[C@H](O)[C@@](C)(CO)[C@]3([H])CC[C@@]12C)C(O)=O)C(C)=C Show InChI InChI=1S/C30H48O4/c1-18(2)19-9-14-30(25(33)34)16-15-28(5)20(24(19)30)7-8-22-26(3)12-11-23(32)27(4,17-31)21(26)10-13-29(22,28)6/h19-24,31-32H,1,7-17H2,2-6H3,(H,33,34)/t19-,20+,21+,22+,23-,24+,26-,27-,28+,29+,30-/m0/s1	NCI pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	1.90E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of CES2A1 in human liver microsomes using D-luciferin methyl ester as substrate preincubated for 10 mins followed by substrate addition an...				Citation and Details Article DOI: 10.1021/acs.jnatprod.0c00464 BindingDB Entry DOI: 10.7270/Q2BG2SMW
					More data for this Ligand-Target Pair
Cocaine esterase (Homo sapiens (Human))	BDBM50553896 (CHEMBL4796626) Show SMILES CC(C)(O)[C@H]1CCC(=CC1)C(O)=O |r,c:7| Show InChI	NCI pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase 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
TBA					Assay Description Inhibition of CES2A1 in human liver microsomes using D-luciferin methyl ester as substrate preincubated for 10 mins followed by substrate addition an...				Citation and Details Article DOI: 10.1021/acs.jnatprod.0c00464 BindingDB Entry DOI: 10.7270/Q2BG2SMW
					More data for this Ligand-Target Pair
Cocaine esterase (Homo sapiens (Human))	BDBM50553895 (CHEMBL448219) Show SMILES CC(C)(O)[C@H]1CCC(CO)=CC1 |r,c:9| Show InChI	NCI pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	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
TBA					Assay Description Inhibition of CES2A1 in human liver microsomes using D-luciferin methyl ester as substrate preincubated for 10 mins followed by substrate addition an...				Citation and Details Article DOI: 10.1021/acs.jnatprod.0c00464 BindingDB Entry DOI: 10.7270/Q2BG2SMW
					More data for this Ligand-Target Pair
Cocaine esterase (Homo sapiens (Human))	BDBM50553894 (CHEMBL4763754) Show SMILES CC(C)(O)[C@H]1CCC(COC(=O)c2ccccc2)=CC1 |r,c:18| Show InChI	NCI pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	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
TBA					Assay Description Inhibition of CES2A1 in human liver microsomes using D-luciferin methyl ester as substrate preincubated for 10 mins followed by substrate addition an...				Citation and Details Article DOI: 10.1021/acs.jnatprod.0c00464 BindingDB Entry DOI: 10.7270/Q2BG2SMW
					More data for this Ligand-Target Pair
Cocaine esterase (Homo sapiens (Human))	BDBM50553893 (CHEMBL4759191) Show SMILES [H][C@@]12C[C@@]([H])(C(=O)C[C@@H]1COC(=O)c1ccccc1)[C@@]2(C)CO |r| Show InChI	NCI pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	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
TBA					Assay Description Inhibition of CES2A1 in human liver microsomes using D-luciferin methyl ester as substrate preincubated for 10 mins followed by substrate addition an...				Citation and Details Article DOI: 10.1021/acs.jnatprod.0c00464 BindingDB Entry DOI: 10.7270/Q2BG2SMW
					More data for this Ligand-Target Pair
Cocaine esterase (Homo sapiens (Human))	BDBM50553892 (CHEMBL4798331) Show SMILES [H][C@@]12C[C@@]([H])(C(=O)C[C@H]1C(OC)OC)C2(C)C |r| Show InChI	NCI pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	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
TBA					Assay Description Inhibition of CES2A1 in human liver microsomes using D-luciferin methyl ester as substrate preincubated for 10 mins followed by substrate addition an...				Citation and Details Article DOI: 10.1021/acs.jnatprod.0c00464 BindingDB Entry DOI: 10.7270/Q2BG2SMW
					More data for this Ligand-Target Pair
Cocaine esterase (Homo sapiens (Human))	BDBM50553890 (CHEMBL4756952) Show SMILES [H][C@]12CCC(=C[C@@]1([H])[C@H](CC[C@@H]2C)C(=C)CO)C(O)=O |r,c:4| Show InChI	NCI pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	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
TBA					Assay Description Inhibition of CES2A1 in human liver microsomes using D-luciferin methyl ester as substrate preincubated for 10 mins followed by substrate addition an...				Citation and Details Article DOI: 10.1021/acs.jnatprod.0c00464 BindingDB Entry DOI: 10.7270/Q2BG2SMW
					More data for this Ligand-Target Pair
Cocaine esterase (Homo sapiens (Human))	BDBM50553891 (CHEMBL4763518) Show SMILES [H][C@]12CCC(=C[C@]1([H])[C@H](CC[C@@H]2C)C(C)=C)C(O)=O |r,c:4| Show InChI	NCI pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	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
TBA					Assay Description Inhibition of CES2A1 in human liver microsomes using D-luciferin methyl ester as substrate preincubated for 10 mins followed by substrate addition an...				Citation and Details Article DOI: 10.1021/acs.jnatprod.0c00464 BindingDB Entry DOI: 10.7270/Q2BG2SMW
					More data for this Ligand-Target Pair
Cocaine esterase (Homo sapiens (Human))	BDBM50556549 (CHEMBL4764489) Show SMILES Oc1ccc2C\C(=C/c3ccc(O)c(O)c3)C(=O)c2c1 Show InChI	NCI pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.81E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of hCES2A in human liver microsome assessed as reduction in fluorescein diacetate hydrolysis preincubated for 10 mins followed by substrat...				Citation and Details Article DOI: 10.1016/j.ejmech.2020.112856 BindingDB Entry DOI: 10.7270/Q2NZ8CB7
					More data for this Ligand-Target Pair
Cocaine esterase (Homo sapiens (Human))	BDBM50552230 (CHEMBL4745825) Show SMILES COc1cc(\C=C2/Cc3ccc(OC(C)C)cc3C2=O)ccc1O Show InChI	NCI pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.86E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of hCES2A in human liver microsome assessed as reduction in fluorescein diacetate hydrolysis preincubated for 10 mins followed by substrat...				Citation and Details Article DOI: 10.1016/j.ejmech.2020.112856 BindingDB Entry DOI: 10.7270/Q2NZ8CB7
					More data for this Ligand-Target Pair
Cocaine esterase (Homo sapiens (Human))	BDBM50552228 (CHEMBL4756815) Show SMILES COc1ccc2C\C(=C/c3ccc(O)c(OC)c3)C(=O)c2c1 Show InChI	NCI pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.91E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of hCES2A in human liver microsome assessed as reduction in fluorescein diacetate hydrolysis preincubated for 10 mins followed by substrat...				Citation and Details Article DOI: 10.1016/j.ejmech.2020.112856 BindingDB Entry DOI: 10.7270/Q2NZ8CB7
					More data for this Ligand-Target Pair
Cocaine esterase (Homo sapiens (Human))	BDBM50552232 (CHEMBL4776624) Show SMILES COc1cc(\C=C2/Cc3ccc(cc3C2=O)N2CCCC2)ccc1O Show InChI	NCI pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	4.45E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of hCES2A in human HepG2 cells assessed as reduction in fluorogenic substrate NCEN hydrolysis preincubated for 1 hr followed by substrate ...				Citation and Details Article DOI: 10.1016/j.ejmech.2020.112856 BindingDB Entry DOI: 10.7270/Q2NZ8CB7
					More data for this Ligand-Target Pair
Cocaine esterase (Homo sapiens (Human))	BDBM50556547 (CHEMBL4759252) Show SMILES COc1ccc(\C=C2/Cc3ccc(O)cc3C2=O)c(OC)c1OC Show InChI	NCI pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	5.23E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of hCES2A in human liver microsome assessed as reduction in fluorescein diacetate hydrolysis preincubated for 10 mins followed by substrat...				Citation and Details Article DOI: 10.1016/j.ejmech.2020.112856 BindingDB Entry DOI: 10.7270/Q2NZ8CB7
					More data for this Ligand-Target Pair
Cocaine esterase (Homo sapiens (Human))	BDBM50552219 (CHEMBL4170979) Show SMILES Oc1ccc(\C=C2/Cc3ccc(O)cc3C2=O)cc1 Show InChI	NCI pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	5.94E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of hCES2A in human liver microsome assessed as reduction in fluorescein diacetate hydrolysis preincubated for 10 mins followed by substrat...				Citation and Details Article DOI: 10.1016/j.ejmech.2020.112856 BindingDB Entry DOI: 10.7270/Q2NZ8CB7
					More data for this Ligand-Target Pair
Cocaine esterase (Homo sapiens (Human))	BDBM50017698 (4-(4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl)-N,N...) Show SMILES CN(C)C(=O)C(CCN1CCC(O)(CC1)c1ccc(Cl)cc1)(c1ccccc1)c1ccccc1 Show InChI InChI=1S/C29H33ClN2O2/c1-31(2)27(33)29(24-9-5-3-6-10-24,25-11-7-4-8-12-25)19-22-32-20-17-28(34,18-21-32)23-13-15-26(30)16-14-23/h3-16,34H,17-22H2,1-2H3	NCI pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	6.80E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of hCES2A in human liver microsome assessed as reduction in fluorescein diacetate hydrolysis preincubated for 10 mins followed by substrat...				Citation and Details Article DOI: 10.1016/j.ejmech.2020.112856 BindingDB Entry DOI: 10.7270/Q2NZ8CB7
					More data for this Ligand-Target Pair
Cocaine esterase (Homo sapiens (Human))	BDBM50556546 (CHEMBL4748860) Show SMILES CCOc1ccc(\C=C2/Cc3ccc(O)cc3C2=O)cc1 Show InChI	NCI pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.07E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of hCES2A in human liver microsome assessed as reduction in fluorescein diacetate hydrolysis preincubated for 10 mins followed by substrat...				Citation and Details Article DOI: 10.1016/j.ejmech.2020.112856 BindingDB Entry DOI: 10.7270/Q2NZ8CB7
					More data for this Ligand-Target Pair
Cocaine esterase (Homo sapiens (Human))	BDBM50556548 (CHEMBL4786407) Show SMILES COc1cc(O)ccc1\C=C1/Cc2ccc(O)cc2C1=O Show InChI	NCI pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.82E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of hCES2A in human liver microsome assessed as reduction in fluorescein diacetate hydrolysis preincubated for 10 mins followed by substrat...				Citation and Details Article DOI: 10.1016/j.ejmech.2020.112856 BindingDB Entry DOI: 10.7270/Q2NZ8CB7
					More data for this Ligand-Target Pair
Cocaine esterase (Homo sapiens (Human))	BDBM50556545 (CHEMBL4748905) Show SMILES COc1ccc(\C=C2/Cc3ccc(O)cc3C2=O)cc1 Show InChI	NCI pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	5.60E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of hCES2A in human liver microsome assessed as reduction in fluorescein diacetate hydrolysis preincubated for 10 mins followed by substrat...				Citation and Details Article DOI: 10.1016/j.ejmech.2020.112856 BindingDB Entry DOI: 10.7270/Q2NZ8CB7
					More data for this Ligand-Target Pair
Liver carboxylesterase 1 (Homo sapiens (Human))	BDBM50552232 (CHEMBL4776624) Show SMILES COc1cc(\C=C2/Cc3ccc(cc3C2=O)N2CCCC2)ccc1O Show InChI	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of hCES1A in human liver microsome assessed as reduction in D-Iuciferin methyl ester hydrolysis preincubated for 10 mins followed by subst...				Citation and Details Article DOI: 10.1016/j.ejmech.2020.112856 BindingDB Entry DOI: 10.7270/Q2NZ8CB7
					More data for this Ligand-Target Pair
Cholinesterase (Homo sapiens (Human))	BDBM50552232 (CHEMBL4776624) Show SMILES COc1cc(\C=C2/Cc3ccc(cc3C2=O)N2CCCC2)ccc1O Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of BChE in human plasma assessed as reduction in butyrylthiocholineiodide hydrolysis preincubated for 3 mins followed by substrate additio...				Citation and Details Article DOI: 10.1016/j.ejmech.2020.112856 BindingDB Entry DOI: 10.7270/Q2NZ8CB7
					More data for this Ligand-Target Pair