Compile Data Set for Download or QSAR

Found 42 hits with Last Name = 'shao' and Initial = 't'   

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
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2 (Homo sapiens (Human))	BDBM50580260 (CHEMBL5093347) Show SMILES CCc1nc2ccc(cn2c1N(C)c1nc(c(s1)C#N)-c1ccc(F)cc1)N1CCN(CC(=O)N2CCC(CF)C2)CC1 Show InChI	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	7	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of ATX lysoPLD (unknown origin) using 18:1 LPC as substrate assessed as reduction in choline release by HVA fluorescence based analysis				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00913 BindingDB Entry DOI: 10.7270/Q20P13WS
					More data for this Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2 (Homo sapiens (Human))	BDBM50580262 (CHEMBL5085520) Show SMILES CCc1nc2ccc(cn2c1N(C)c1nc(c(s1)C#N)-c1ccc(F)cc1)N1CCN(CC(=O)N2CCN(CCF)CC2)CC1 Show InChI	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	13	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of ATX lysoPLD (unknown origin) using 18:1 LPC as substrate assessed as reduction in choline release by HVA fluorescence based analysis				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00913 BindingDB Entry DOI: 10.7270/Q20P13WS
					More data for this Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2 (Homo sapiens (Human))	BDBM50580256 (CHEMBL5091502) Show SMILES CCc1nc2ccc(cn2c1N(C)c1nc(c(s1)C#N)-c1ccc(F)cc1)N1CCN(CC(=O)N2CC[C@@H](F)C2)CC1 |r| Show InChI	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia 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 Inhibition of ATX lysoPLD (unknown origin) using 18:1 LPC as substrate assessed as reduction in choline release by HVA fluorescence based analysis				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00913 BindingDB Entry DOI: 10.7270/Q20P13WS
					More data for this Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2 (Homo sapiens (Human))	BDBM50580261 (CHEMBL5084424) Show SMILES CCc1nc2ccc(cn2c1N(C)c1nc(c(s1)C#N)-c1ccc(F)cc1)N1CCN(CC(=O)N2CC(CF)C2)CC1 Show InChI	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia 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 Inhibition of ATX lysoPLD (unknown origin) using 18:1 LPC as substrate assessed as reduction in choline release by HVA fluorescence based analysis				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00913 BindingDB Entry DOI: 10.7270/Q20P13WS
					More data for this Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2 (Homo sapiens (Human))	BDBM50580258 (CHEMBL5076928) Show SMILES CCc1nc2ccc(cn2c1N(C)c1nc(c(s1)C#N)-c1ccc(F)cc1)N1CCN(CC(=O)N2CCC(F)CC2)CC1 Show InChI	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	15	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of ATX lysoPLD (unknown origin) using 18:1 LPC as substrate assessed as reduction in choline release by HVA fluorescence based analysis				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00913 BindingDB Entry DOI: 10.7270/Q20P13WS
					More data for this Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2 (Homo sapiens (Human))	BDBM50580255 (CHEMBL5084058) Show SMILES CCc1nc2ccc(cn2c1N(C)c1nc(c(s1)C#N)-c1ccc(F)cc1)N1CCN(CC(=O)N2CCC(F)C2)CC1 Show InChI	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	15	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of ATX lysoPLD (unknown origin) using 18:1 LPC as substrate assessed as reduction in choline release by HVA fluorescence based analysis				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00913 BindingDB Entry DOI: 10.7270/Q20P13WS
					More data for this Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2 (Homo sapiens (Human))	BDBM50580259 (CHEMBL5088520) Show SMILES CCc1nc2ccc(cn2c1N(C)c1nc(c(s1)C#N)-c1ccc(F)cc1)N1CCN(CC(=O)N2CCCC(F)C2)CC1 Show InChI	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	15	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of ATX lysoPLD (unknown origin) using 18:1 LPC as substrate assessed as reduction in choline release by HVA fluorescence based analysis				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00913 BindingDB Entry DOI: 10.7270/Q20P13WS
					More data for this Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2 (Homo sapiens (Human))	BDBM50580263 (CHEMBL5088371) Show SMILES CCc1nc2ccc(cn2c1N(C)c1nc(c(s1)C#N)-c1ccc(F)cc1)N1CCN(CC(=O)N2CC(C2)OCCF)CC1 Show InChI	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	17	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of ATX lysoPLD (unknown origin) using 18:1 LPC as substrate assessed as reduction in choline release by HVA fluorescence based analysis				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00913 BindingDB Entry DOI: 10.7270/Q20P13WS
					More data for this Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2 (Homo sapiens (Human))	BDBM50580262 (CHEMBL5085520) Show SMILES CCc1nc2ccc(cn2c1N(C)c1nc(c(s1)C#N)-c1ccc(F)cc1)N1CCN(CC(=O)N2CCN(CCF)CC2)CC1 Show InChI	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	19	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of ATX lysoPLD (unknown origin) using 18:1 LPC as substrate assessed as reduction in choline release by HVA fluorescence based analysis				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00913 BindingDB Entry DOI: 10.7270/Q20P13WS
					More data for this Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2 (Homo sapiens (Human))	BDBM192943 (US10526329, Compound 139 | US9670204, 138 2-((2-et...) Show SMILES CCc1nc2ccc(cn2c1N(C)c1nc(c(s1)C#N)-c1ccc(F)cc1)N1CCN(CC(=O)N2CC(O)C2)CC1 Show InChI InChI=1S/C29H31FN8O2S/c1-3-23-28(34(2)29-33-27(24(14-31)41-29)19-4-6-20(30)7-5-19)38-15-21(8-9-25(38)32-23)36-12-10-35(11-13-36)18-26(40)37-16-22(39)17-37/h4-9,15,22,39H,3,10-13,16-18H2,1-2H3	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	30	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of ATX lysoPLD (unknown origin) using 18:1 LPC as substrate assessed as reduction in choline release by HVA fluorescence based analysis				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00913 BindingDB Entry DOI: 10.7270/Q20P13WS
					More data for this Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2 (Homo sapiens (Human))	BDBM50580257 (CHEMBL5078471) Show SMILES CCc1nc2ccc(cn2c1N(C)c1nc(c(s1)C#N)-c1ccc(F)cc1)N1CCN(CC(=O)N2CC[C@H](F)C2)CC1 |r| Show InChI	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	32	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of ATX lysoPLD (unknown origin) using 18:1 LPC as substrate assessed as reduction in choline release by HVA fluorescence based analysis				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00913 BindingDB Entry DOI: 10.7270/Q20P13WS
					More data for this Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2 (Homo sapiens (Human))	BDBM50580254 (CHEMBL5088215) Show SMILES CCc1nc2ccc(cn2c1N(C)c1nc(c(s1)C#N)-c1ccc(F)cc1)N1CCN(CC(=O)N2CC(F)C2)CC1 Show InChI	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	41	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of ATX lysoPLD (unknown origin) using 18:1 LPC as substrate assessed as reduction in choline release by HVA fluorescence based analysis				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00913 BindingDB Entry DOI: 10.7270/Q20P13WS
					More data for this Ligand-Target Pair
Cholesterol 24-hydroxylase (Homo sapiens (Human))	BDBM50545375 (CHEMBL4527162) Show SMILES O=C(NCc1ccccc1)N1CCN(CC1)c1cncnc1-c1ccccc1 Show InChI InChI=1S/C22H23N5O/c28-22(24-15-18-7-3-1-4-8-18)27-13-11-26(12-14-27)20-16-23-17-25-21(20)19-9-5-2-6-10-19/h1-10,16-17H,11-15H2,(H,24,28)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	7.30E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Harvard Medical School Curated by ChEMBL					Assay Description Binding affinity to full length human CYP46A1 expressed in Escherichia coli DH5alpha as cholesterol-24 hydroxylation using cholesterol as substrate i...				Bioorg Med Chem Lett 30: (2020) Article DOI: 10.1016/j.bmcl.2020.127068 BindingDB Entry DOI: 10.7270/Q2PK0KRK
					More data for this Ligand-Target Pair
Monoglyceride lipase (Homo sapiens (Human))	BDBM150300 (US8987247, 1) Show SMILES Fc1ccc(cc1)-n1ccc2cc(ccc12)C(=O)N1CC(C1)N1CCN(CC1)C(=O)c1nccs1 Show InChI InChI=1S/C26H24FN5O2S/c27-20-2-4-21(5-3-20)32-9-7-18-15-19(1-6-23(18)32)25(33)31-16-22(17-31)29-10-12-30(13-11-29)26(34)24-28-8-14-35-24/h1-9,14-15,22H,10-13,16-17H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem		n/a	n/a	4.20	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of carbonic anhydrase 2 assessed as inhibition of carbon dioxide hydration				Citation and Details
					More data for this Ligand-Target Pair
Monoglyceride lipase (Homo sapiens (Human))	BDBM50411265 (CHEMBL5274306) Show SMILES Cc1cc(C)c2cccc(OCc3c(Cl)ccc(c3Cl)S(=O)(=O)NC3(CCCC3)C(=O)N3CCN(CC3)C(=O)C[C@@H](N)CCCN)c2n1 Show InChI InChI=1S/C34H44Cl2N6O5S/c1-22-19-23(2)39-32-25(22)8-5-9-28(32)47-21-26-27(35)10-11-29(31(26)36)48(45,46)40-34(12-3-4-13-34)33(44)42-17-15-41(16-18-42)30(43)20-24(38)7-6-14-37/h5,8-11,19,24,40H,3-4,6-7,12-18,20-21,37-38H2,1-2H3/t24-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars		n/a	n/a	4.60	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of carbonic anhydrase 2 assessed as inhibition of carbon dioxide hydration				Citation and Details
					More data for this Ligand-Target Pair
Monoglyceride lipase (Homo sapiens (Human))	BDBM50411264 (CHEMBL5290125) Show SMILES Cc1cc(C)c2cccc(OCc3c(Cl)ccc(c3Cl)S(=O)(=O)NC3(CCCC3)C(=O)N3CCN(CC3)C(=O)[C@@H](N)CC[N+](C)(C)C)c2n1 Show InChI InChI=1S/C35H47Cl2N6O5S/c1-23-21-24(2)39-32-25(23)9-8-10-29(32)48-22-26-27(36)11-12-30(31(26)37)49(46,47)40-35(14-6-7-15-35)34(45)42-18-16-41(17-19-42)33(44)28(38)13-20-43(3,4)5/h8-12,21,28,40H,6-7,13-20,22,38H2,1-5H3/q+1/t28-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars		n/a	n/a	18	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of carbonic anhydrase 2 assessed as inhibition of carbon dioxide hydration				Citation and Details
					More data for this Ligand-Target Pair
Monoglyceride lipase (Homo sapiens (Human))	BDBM50543946 (CHEMBL4640364) Show SMILES Fc1ccc(cc1)-n1ncc2cc(ccc12)C(=O)N1CC(C1)N1CCN(CC1)C(=O)c1nccs1 Show InChI InChI=1S/C25H23FN6O2S/c26-19-2-4-20(5-3-19)32-22-6-1-17(13-18(22)14-28-32)24(33)31-15-21(16-31)29-8-10-30(11-9-29)25(34)23-27-7-12-35-23/h1-7,12-14,21H,8-11,15-16H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem		n/a	n/a	20	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of carbonic anhydrase 2 assessed as inhibition of carbon dioxide hydration				Citation and Details
					More data for this Ligand-Target Pair
Cytochrome P450 2C9 (Homo sapiens (Human))	BDBM50501822 (CHEMBL4587127) Show SMILES COc1ccc(cc1)-n1nc(C)nc1-c1cccc(c1)C(=O)NCCCCc1ccccc1 Show InChI InChI=1S/C27H28N4O2/c1-20-29-26(31(30-20)24-14-16-25(33-2)17-15-24)22-12-8-13-23(19-22)27(32)28-18-7-6-11-21-9-4-3-5-10-21/h3-5,8-10,12-17,19H,6-7,11,18H2,1-2H3,(H,28,32)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	3.38E+3	n/a	n/a	n/a	n/a	n/a	n/a
East China Normal University Curated by ChEMBL					Assay Description Inhibition of CYP2C9 in human liver microsomes using tolbutamide as substrate preincubated for 5 mins followed by NADPH-generating system addition an...				J Med Chem 62: 4949-4966 (2019) Article DOI: 10.1021/acs.jmedchem.9b00059 BindingDB Entry DOI: 10.7270/Q2XS5ZNX
					More data for this Ligand-Target Pair
Cytochrome P450 2C9 (Homo sapiens (Human))	BDBM50501820 (CHEMBL4528087) Show SMILES COc1ccc(cc1)-c1nc(C)nn1-c1cccc(c1)C(=O)NCCCCc1ccccc1 Show InChI InChI=1S/C27H28N4O2/c1-20-29-26(22-14-16-25(33-2)17-15-22)31(30-20)24-13-8-12-23(19-24)27(32)28-18-7-6-11-21-9-4-3-5-10-21/h3-5,8-10,12-17,19H,6-7,11,18H2,1-2H3,(H,28,32)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	3.93E+3	n/a	n/a	n/a	n/a	n/a	n/a
East China Normal University Curated by ChEMBL					Assay Description Inhibition of CYP2C9 in human liver microsomes using tolbutamide as substrate preincubated for 5 mins followed by NADPH-generating system addition an...				J Med Chem 62: 4949-4966 (2019) Article DOI: 10.1021/acs.jmedchem.9b00059 BindingDB Entry DOI: 10.7270/Q2XS5ZNX
					More data for this Ligand-Target Pair
Cytochrome P450 2C9 (Homo sapiens (Human))	BDBM50501823 (CHEMBL3261573) Show SMILES COc1ccccc1N1C(SCC1=O)c1cccc(c1)C(=O)NCCc1ccc(Br)cc1 Show InChI InChI=1S/C25H23BrN2O3S/c1-31-22-8-3-2-7-21(22)28-23(29)16-32-25(28)19-6-4-5-18(15-19)24(30)27-14-13-17-9-11-20(26)12-10-17/h2-12,15,25H,13-14,16H2,1H3,(H,27,30)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	5.35E+3	n/a	n/a	n/a	n/a	n/a	n/a
East China Normal University Curated by ChEMBL					Assay Description Inhibition of CYP2C9 in human liver microsomes using tolbutamide as substrate preincubated for 5 mins followed by NADPH-generating system addition an...				J Med Chem 62: 4949-4966 (2019) Article DOI: 10.1021/acs.jmedchem.9b00059 BindingDB Entry DOI: 10.7270/Q2XS5ZNX
					More data for this Ligand-Target Pair
Cytochrome P450 1A2 (Homo sapiens (Human))	BDBM50501822 (CHEMBL4587127) Show SMILES COc1ccc(cc1)-n1nc(C)nc1-c1cccc(c1)C(=O)NCCCCc1ccccc1 Show InChI InChI=1S/C27H28N4O2/c1-20-29-26(31(30-20)24-14-16-25(33-2)17-15-24)22-12-8-13-23(19-22)27(32)28-18-7-6-11-21-9-4-3-5-10-21/h3-5,8-10,12-17,19H,6-7,11,18H2,1-2H3,(H,28,32)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.69E+4	n/a	n/a	n/a	n/a	n/a	n/a
East China Normal University Curated by ChEMBL					Assay Description Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate preincubated for 5 mins followed by NADPH-generating system addition and...				J Med Chem 62: 4949-4966 (2019) Article DOI: 10.1021/acs.jmedchem.9b00059 BindingDB Entry DOI: 10.7270/Q2XS5ZNX
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50501823 (CHEMBL3261573) Show SMILES COc1ccccc1N1C(SCC1=O)c1cccc(c1)C(=O)NCCc1ccc(Br)cc1 Show InChI InChI=1S/C25H23BrN2O3S/c1-31-22-8-3-2-7-21(22)28-23(29)16-32-25(28)19-6-4-5-18(15-19)24(30)27-14-13-17-9-11-20(26)12-10-17/h2-12,15,25H,13-14,16H2,1H3,(H,27,30)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.95E+4	n/a	n/a	n/a	n/a	n/a	n/a
East China Normal University Curated by ChEMBL					Assay Description Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate preincubated for 5 mins followed by NADPH-generating system addition and ...				J Med Chem 62: 4949-4966 (2019) Article DOI: 10.1021/acs.jmedchem.9b00059 BindingDB Entry DOI: 10.7270/Q2XS5ZNX
					More data for this Ligand-Target Pair
Cytochrome P450 2C9 (Homo sapiens (Human))	BDBM50501821 (CHEMBL4582168) Show SMILES CCc1nc(-c2ncc(OC)cn2)n(n1)-c1cccc(c1)C(=O)NCCCCc1ccccc1 Show InChI InChI=1S/C26H28N6O2/c1-3-23-30-25(24-28-17-22(34-2)18-29-24)32(31-23)21-14-9-13-20(16-21)26(33)27-15-8-7-12-19-10-5-4-6-11-19/h4-6,9-11,13-14,16-18H,3,7-8,12,15H2,1-2H3,(H,27,33)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.05E+4	n/a	n/a	n/a	n/a	n/a	n/a
East China Normal University Curated by ChEMBL					Assay Description Inhibition of CYP2C9 in human liver microsomes using tolbutamide as substrate preincubated for 5 mins followed by NADPH-generating system addition an...				J Med Chem 62: 4949-4966 (2019) Article DOI: 10.1021/acs.jmedchem.9b00059 BindingDB Entry DOI: 10.7270/Q2XS5ZNX
					More data for this Ligand-Target Pair
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50501823 (CHEMBL3261573) Show SMILES COc1ccccc1N1C(SCC1=O)c1cccc(c1)C(=O)NCCc1ccc(Br)cc1 Show InChI InChI=1S/C25H23BrN2O3S/c1-31-22-8-3-2-7-21(22)28-23(29)16-32-25(28)19-6-4-5-18(15-19)24(30)27-14-13-17-9-11-20(26)12-10-17/h2-12,15,25H,13-14,16H2,1H3,(H,27,30)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.14E+4	n/a	n/a	n/a	n/a	n/a	n/a
East China Normal University Curated by ChEMBL					Assay Description Inhibition of CYP2D6 in human liver microsomes using tolbutamide as substrate preincubated for 5 mins followed by NADPH-generating system addition an...				J Med Chem 62: 4949-4966 (2019) Article DOI: 10.1021/acs.jmedchem.9b00059 BindingDB Entry DOI: 10.7270/Q2XS5ZNX
					More data for this Ligand-Target Pair
Cytochrome P450 2B6 (Homo sapiens (Human))	BDBM50501822 (CHEMBL4587127) Show SMILES COc1ccc(cc1)-n1nc(C)nc1-c1cccc(c1)C(=O)NCCCCc1ccccc1 Show InChI InChI=1S/C27H28N4O2/c1-20-29-26(31(30-20)24-14-16-25(33-2)17-15-24)22-12-8-13-23(19-22)27(32)28-18-7-6-11-21-9-4-3-5-10-21/h3-5,8-10,12-17,19H,6-7,11,18H2,1-2H3,(H,28,32)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.36E+4	n/a	n/a	n/a	n/a	n/a	n/a
East China Normal University Curated by ChEMBL					Assay Description Inhibition of CYP2B6 in human liver microsomes using bupropion as substrate preincubated for 5 mins followed by NADPH-generating system addition and ...				J Med Chem 62: 4949-4966 (2019) Article DOI: 10.1021/acs.jmedchem.9b00059 BindingDB Entry DOI: 10.7270/Q2XS5ZNX
					More data for this Ligand-Target Pair
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50501820 (CHEMBL4528087) Show SMILES COc1ccc(cc1)-c1nc(C)nn1-c1cccc(c1)C(=O)NCCCCc1ccccc1 Show InChI InChI=1S/C27H28N4O2/c1-20-29-26(22-14-16-25(33-2)17-15-22)31(30-20)24-13-8-12-23(19-24)27(32)28-18-7-6-11-21-9-4-3-5-10-21/h3-5,8-10,12-17,19H,6-7,11,18H2,1-2H3,(H,28,32)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.41E+4	n/a	n/a	n/a	n/a	n/a	n/a
East China Normal University Curated by ChEMBL					Assay Description Inhibition of CYP2D6 in human liver microsomes using tolbutamide as substrate preincubated for 5 mins followed by NADPH-generating system addition an...				J Med Chem 62: 4949-4966 (2019) Article DOI: 10.1021/acs.jmedchem.9b00059 BindingDB Entry DOI: 10.7270/Q2XS5ZNX
					More data for this Ligand-Target Pair
Cytochrome P450 2B6 (Homo sapiens (Human))	BDBM50501820 (CHEMBL4528087) Show SMILES COc1ccc(cc1)-c1nc(C)nn1-c1cccc(c1)C(=O)NCCCCc1ccccc1 Show InChI InChI=1S/C27H28N4O2/c1-20-29-26(22-14-16-25(33-2)17-15-22)31(30-20)24-13-8-12-23(19-24)27(32)28-18-7-6-11-21-9-4-3-5-10-21/h3-5,8-10,12-17,19H,6-7,11,18H2,1-2H3,(H,28,32)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.94E+4	n/a	n/a	n/a	n/a	n/a	n/a
East China Normal University Curated by ChEMBL					Assay Description Inhibition of CYP2B6 in human liver microsomes using bupropion as substrate preincubated for 5 mins followed by NADPH-generating system addition and ...				J Med Chem 62: 4949-4966 (2019) Article DOI: 10.1021/acs.jmedchem.9b00059 BindingDB Entry DOI: 10.7270/Q2XS5ZNX
					More data for this Ligand-Target Pair
Cytochrome P450 2B6 (Homo sapiens (Human))	BDBM50501823 (CHEMBL3261573) Show SMILES COc1ccccc1N1C(SCC1=O)c1cccc(c1)C(=O)NCCc1ccc(Br)cc1 Show InChI InChI=1S/C25H23BrN2O3S/c1-31-22-8-3-2-7-21(22)28-23(29)16-32-25(28)19-6-4-5-18(15-19)24(30)27-14-13-17-9-11-20(26)12-10-17/h2-12,15,25H,13-14,16H2,1H3,(H,27,30)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	3.39E+4	n/a	n/a	n/a	n/a	n/a	n/a
East China Normal University Curated by ChEMBL					Assay Description Inhibition of CYP2B6 in human liver microsomes using bupropion as substrate preincubated for 5 mins followed by NADPH-generating system addition and ...				J Med Chem 62: 4949-4966 (2019) Article DOI: 10.1021/acs.jmedchem.9b00059 BindingDB Entry DOI: 10.7270/Q2XS5ZNX
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50501820 (CHEMBL4528087) Show SMILES COc1ccc(cc1)-c1nc(C)nn1-c1cccc(c1)C(=O)NCCCCc1ccccc1 Show InChI InChI=1S/C27H28N4O2/c1-20-29-26(22-14-16-25(33-2)17-15-22)31(30-20)24-13-8-12-23(19-24)27(32)28-18-7-6-11-21-9-4-3-5-10-21/h3-5,8-10,12-17,19H,6-7,11,18H2,1-2H3,(H,28,32)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	3.69E+4	n/a	n/a	n/a	n/a	n/a	n/a
East China Normal University Curated by ChEMBL					Assay Description Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate preincubated for 5 mins followed by NADPH-generating system addition and ...				J Med Chem 62: 4949-4966 (2019) Article DOI: 10.1021/acs.jmedchem.9b00059 BindingDB Entry DOI: 10.7270/Q2XS5ZNX
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50501822 (CHEMBL4587127) Show SMILES COc1ccc(cc1)-n1nc(C)nc1-c1cccc(c1)C(=O)NCCCCc1ccccc1 Show InChI InChI=1S/C27H28N4O2/c1-20-29-26(31(30-20)24-14-16-25(33-2)17-15-24)22-12-8-13-23(19-22)27(32)28-18-7-6-11-21-9-4-3-5-10-21/h3-5,8-10,12-17,19H,6-7,11,18H2,1-2H3,(H,28,32)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	3.77E+4	n/a	n/a	n/a	n/a	n/a	n/a
East China Normal University Curated by ChEMBL					Assay Description Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate preincubated for 5 mins followed by NADPH-generating system addition and ...				J Med Chem 62: 4949-4966 (2019) Article DOI: 10.1021/acs.jmedchem.9b00059 BindingDB Entry DOI: 10.7270/Q2XS5ZNX
					More data for this Ligand-Target Pair
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50501822 (CHEMBL4587127) Show SMILES COc1ccc(cc1)-n1nc(C)nc1-c1cccc(c1)C(=O)NCCCCc1ccccc1 Show InChI InChI=1S/C27H28N4O2/c1-20-29-26(31(30-20)24-14-16-25(33-2)17-15-24)22-12-8-13-23(19-22)27(32)28-18-7-6-11-21-9-4-3-5-10-21/h3-5,8-10,12-17,19H,6-7,11,18H2,1-2H3,(H,28,32)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	3.81E+4	n/a	n/a	n/a	n/a	n/a	n/a
East China Normal University Curated by ChEMBL					Assay Description Inhibition of CYP2D6 in human liver microsomes using tolbutamide as substrate preincubated for 5 mins followed by NADPH-generating system addition an...				J Med Chem 62: 4949-4966 (2019) Article DOI: 10.1021/acs.jmedchem.9b00059 BindingDB Entry DOI: 10.7270/Q2XS5ZNX
					More data for this Ligand-Target Pair
Cytochrome P450 1A2 (Homo sapiens (Human))	BDBM50501820 (CHEMBL4528087) Show SMILES COc1ccc(cc1)-c1nc(C)nn1-c1cccc(c1)C(=O)NCCCCc1ccccc1 Show InChI InChI=1S/C27H28N4O2/c1-20-29-26(22-14-16-25(33-2)17-15-22)31(30-20)24-13-8-12-23(19-24)27(32)28-18-7-6-11-21-9-4-3-5-10-21/h3-5,8-10,12-17,19H,6-7,11,18H2,1-2H3,(H,28,32)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	3.97E+4	n/a	n/a	n/a	n/a	n/a	n/a
East China Normal University Curated by ChEMBL					Assay Description Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate preincubated for 5 mins followed by NADPH-generating system addition and...				J Med Chem 62: 4949-4966 (2019) Article DOI: 10.1021/acs.jmedchem.9b00059 BindingDB Entry DOI: 10.7270/Q2XS5ZNX
					More data for this Ligand-Target Pair
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50501821 (CHEMBL4582168) Show SMILES CCc1nc(-c2ncc(OC)cn2)n(n1)-c1cccc(c1)C(=O)NCCCCc1ccccc1 Show InChI InChI=1S/C26H28N6O2/c1-3-23-30-25(24-28-17-22(34-2)18-29-24)32(31-23)21-14-9-13-20(16-21)26(33)27-15-8-7-12-19-10-5-4-6-11-19/h4-6,9-11,13-14,16-18H,3,7-8,12,15H2,1-2H3,(H,27,33)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	4.96E+4	n/a	n/a	n/a	n/a	n/a	n/a
East China Normal University Curated by ChEMBL					Assay Description Inhibition of CYP2D6 in human liver microsomes using tolbutamide as substrate preincubated for 5 mins followed by NADPH-generating system addition an...				J Med Chem 62: 4949-4966 (2019) Article DOI: 10.1021/acs.jmedchem.9b00059 BindingDB Entry DOI: 10.7270/Q2XS5ZNX
					More data for this Ligand-Target Pair
Cytochrome P450 1A2 (Homo sapiens (Human))	BDBM50501823 (CHEMBL3261573) Show SMILES COc1ccccc1N1C(SCC1=O)c1cccc(c1)C(=O)NCCc1ccc(Br)cc1 Show InChI InChI=1S/C25H23BrN2O3S/c1-31-22-8-3-2-7-21(22)28-23(29)16-32-25(28)19-6-4-5-18(15-19)24(30)27-14-13-17-9-11-20(26)12-10-17/h2-12,15,25H,13-14,16H2,1H3,(H,27,30)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>5.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
East China Normal University Curated by ChEMBL					Assay Description Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate preincubated for 5 mins followed by NADPH-generating system addition and...				J Med Chem 62: 4949-4966 (2019) Article DOI: 10.1021/acs.jmedchem.9b00059 BindingDB Entry DOI: 10.7270/Q2XS5ZNX
					More data for this Ligand-Target Pair
Cytochrome P450 2E1 (Homo sapiens (Human))	BDBM50501823 (CHEMBL3261573) Show SMILES COc1ccccc1N1C(SCC1=O)c1cccc(c1)C(=O)NCCc1ccc(Br)cc1 Show InChI InChI=1S/C25H23BrN2O3S/c1-31-22-8-3-2-7-21(22)28-23(29)16-32-25(28)19-6-4-5-18(15-19)24(30)27-14-13-17-9-11-20(26)12-10-17/h2-12,15,25H,13-14,16H2,1H3,(H,27,30)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>5.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
East China Normal University Curated by ChEMBL					Assay Description Inhibition of CYP2E1 in human liver microsomes using chlorzoxazone as substrate preincubated for 5 mins followed by NADPH-generating system addition ...				J Med Chem 62: 4949-4966 (2019) Article DOI: 10.1021/acs.jmedchem.9b00059 BindingDB Entry DOI: 10.7270/Q2XS5ZNX
					More data for this Ligand-Target Pair
Cytochrome P450 2B6 (Homo sapiens (Human))	BDBM50501821 (CHEMBL4582168) Show SMILES CCc1nc(-c2ncc(OC)cn2)n(n1)-c1cccc(c1)C(=O)NCCCCc1ccccc1 Show InChI InChI=1S/C26H28N6O2/c1-3-23-30-25(24-28-17-22(34-2)18-29-24)32(31-23)21-14-9-13-20(16-21)26(33)27-15-8-7-12-19-10-5-4-6-11-19/h4-6,9-11,13-14,16-18H,3,7-8,12,15H2,1-2H3,(H,27,33)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	>5.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
East China Normal University Curated by ChEMBL					Assay Description Inhibition of CYP2B6 in human liver microsomes using bupropion as substrate preincubated for 5 mins followed by NADPH-generating system addition and ...				J Med Chem 62: 4949-4966 (2019) Article DOI: 10.1021/acs.jmedchem.9b00059 BindingDB Entry DOI: 10.7270/Q2XS5ZNX
					More data for this Ligand-Target Pair
Cytochrome P450 2E1 (Homo sapiens (Human))	BDBM50501822 (CHEMBL4587127) Show SMILES COc1ccc(cc1)-n1nc(C)nc1-c1cccc(c1)C(=O)NCCCCc1ccccc1 Show InChI InChI=1S/C27H28N4O2/c1-20-29-26(31(30-20)24-14-16-25(33-2)17-15-24)22-12-8-13-23(19-22)27(32)28-18-7-6-11-21-9-4-3-5-10-21/h3-5,8-10,12-17,19H,6-7,11,18H2,1-2H3,(H,28,32)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>5.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
East China Normal University Curated by ChEMBL					Assay Description Inhibition of CYP2E1 in human liver microsomes using chlorzoxazone as substrate preincubated for 5 mins followed by NADPH-generating system addition ...				J Med Chem 62: 4949-4966 (2019) Article DOI: 10.1021/acs.jmedchem.9b00059 BindingDB Entry DOI: 10.7270/Q2XS5ZNX
					More data for this Ligand-Target Pair
Cytochrome P450 2E1 (Homo sapiens (Human))	BDBM50501820 (CHEMBL4528087) Show SMILES COc1ccc(cc1)-c1nc(C)nn1-c1cccc(c1)C(=O)NCCCCc1ccccc1 Show InChI InChI=1S/C27H28N4O2/c1-20-29-26(22-14-16-25(33-2)17-15-22)31(30-20)24-13-8-12-23(19-24)27(32)28-18-7-6-11-21-9-4-3-5-10-21/h3-5,8-10,12-17,19H,6-7,11,18H2,1-2H3,(H,28,32)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>5.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
East China Normal University Curated by ChEMBL					Assay Description Inhibition of CYP2E1 in human liver microsomes using chlorzoxazone as substrate preincubated for 5 mins followed by NADPH-generating system addition ...				J Med Chem 62: 4949-4966 (2019) Article DOI: 10.1021/acs.jmedchem.9b00059 BindingDB Entry DOI: 10.7270/Q2XS5ZNX
					More data for this Ligand-Target Pair
Cytochrome P450 1A2 (Homo sapiens (Human))	BDBM50501821 (CHEMBL4582168) Show SMILES CCc1nc(-c2ncc(OC)cn2)n(n1)-c1cccc(c1)C(=O)NCCCCc1ccccc1 Show InChI InChI=1S/C26H28N6O2/c1-3-23-30-25(24-28-17-22(34-2)18-29-24)32(31-23)21-14-9-13-20(16-21)26(33)27-15-8-7-12-19-10-5-4-6-11-19/h4-6,9-11,13-14,16-18H,3,7-8,12,15H2,1-2H3,(H,27,33)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	>5.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
East China Normal University Curated by ChEMBL					Assay Description Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate preincubated for 5 mins followed by NADPH-generating system addition and...				J Med Chem 62: 4949-4966 (2019) Article DOI: 10.1021/acs.jmedchem.9b00059 BindingDB Entry DOI: 10.7270/Q2XS5ZNX
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50501821 (CHEMBL4582168) Show SMILES CCc1nc(-c2ncc(OC)cn2)n(n1)-c1cccc(c1)C(=O)NCCCCc1ccccc1 Show InChI InChI=1S/C26H28N6O2/c1-3-23-30-25(24-28-17-22(34-2)18-29-24)32(31-23)21-14-9-13-20(16-21)26(33)27-15-8-7-12-19-10-5-4-6-11-19/h4-6,9-11,13-14,16-18H,3,7-8,12,15H2,1-2H3,(H,27,33)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	>5.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
East China Normal University Curated by ChEMBL					Assay Description Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate preincubated for 5 mins followed by NADPH-generating system addition and ...				J Med Chem 62: 4949-4966 (2019) Article DOI: 10.1021/acs.jmedchem.9b00059 BindingDB Entry DOI: 10.7270/Q2XS5ZNX
					More data for this Ligand-Target Pair
Cytochrome P450 2E1 (Homo sapiens (Human))	BDBM50501821 (CHEMBL4582168) Show SMILES CCc1nc(-c2ncc(OC)cn2)n(n1)-c1cccc(c1)C(=O)NCCCCc1ccccc1 Show InChI InChI=1S/C26H28N6O2/c1-3-23-30-25(24-28-17-22(34-2)18-29-24)32(31-23)21-14-9-13-20(16-21)26(33)27-15-8-7-12-19-10-5-4-6-11-19/h4-6,9-11,13-14,16-18H,3,7-8,12,15H2,1-2H3,(H,27,33)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	>5.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
East China Normal University Curated by ChEMBL					Assay Description Inhibition of CYP2E1 in human liver microsomes using chlorzoxazone as substrate preincubated for 5 mins followed by NADPH-generating system addition ...				J Med Chem 62: 4949-4966 (2019) Article DOI: 10.1021/acs.jmedchem.9b00059 BindingDB Entry DOI: 10.7270/Q2XS5ZNX
					More data for this Ligand-Target Pair
Myoferlin (Homo sapiens)	BDBM50501821 (CHEMBL4582168) Show SMILES CCc1nc(-c2ncc(OC)cn2)n(n1)-c1cccc(c1)C(=O)NCCCCc1ccccc1 Show InChI InChI=1S/C26H28N6O2/c1-3-23-30-25(24-28-17-22(34-2)18-29-24)32(31-23)21-14-9-13-20(16-21)26(33)27-15-8-7-12-19-10-5-4-6-11-19/h4-6,9-11,13-14,16-18H,3,7-8,12,15H2,1-2H3,(H,27,33)	PDB KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	94	n/a	n/a	n/a	n/a	n/a
East China Normal University Curated by ChEMBL					Assay Description Reversible binding affinity to recombinant human GST-tagged MYOF C2 domain (3445 to 3912 residues) expressed in Escherichia coli BL21 (DE3) by surfac...				J Med Chem 62: 4949-4966 (2019) Article DOI: 10.1021/acs.jmedchem.9b00059 BindingDB Entry DOI: 10.7270/Q2XS5ZNX
					More data for this Ligand-Target Pair