Compile Data Set for Download or QSAR

Found 318 hits with Last Name = 'zou' and Initial = 'w'   

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))	BDBM50154561 (CHEMBL3774603) Show SMILES [H][C@@]12C[C@](C)(CC[C@]1(C)CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](OC(=O)CCC(O)=O)C(C)(C)[C@]3([H])CC[C@@]12C)C(=O)OCC |r,t:15| Show InChI InChI=1S/C36H56O6/c1-9-41-30(40)33(5)19-18-32(4)20-21-35(7)23(24(32)22-33)10-11-26-34(6)16-15-27(42-29(39)13-12-28(37)38)31(2,3)25(34)14-17-36(26,35)8/h10,24-27H,9,11-22H2,1-8H3,(H,37,38)/t24-,25-,26+,27-,32+,33-,34-,35+,36+/m0/s1	NCI pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	42	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Dalian Institute of Chemical Physics Curated by ChEMBL					Assay Description Competitive inhibition of CE2 in human liver microsomes using fluorescein diacetate as substrate preincubated for 10 mins followed by substrate addit...				Eur J Med Chem 112: 280-8 (2016) Article DOI: 10.1016/j.ejmech.2016.02.020 BindingDB Entry DOI: 10.7270/Q2TQ63D6
					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	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))	BDBM50571105 (CHEMBL4851375) Show SMILES Cc1ccc(CC2C(=O)N(N=C2c2ccc(C)cc2)C2CCCCC2)cc1 |c:10| Show InChI	NCI pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	90	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Non-competitive inhibition of CES2 in human liver microsomes using fluorescein diacetate as substrate by Lineweaver-Burk plot based Michelis-Menten e...				Citation and Details Article DOI: 10.1016/j.bmc.2021.116187 BindingDB Entry DOI: 10.7270/Q2SN0DQP
					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
Epidermal growth factor receptor (Homo sapiens (Human))	BDBM50406868 (BIBW2992 | CHEMBL2347958) Show SMILES CN(C)C\C=C\C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@@H]1CCOC1 |r| Show InChI InChI=1S/C24H25ClFN5O3/c1-31(2)8-3-4-23(32)30-21-11-17-20(12-22(21)34-16-7-9-33-13-16)27-14-28-24(17)29-15-5-6-19(26)18(25)10-15/h3-6,10-12,14,16H,7-9,13H2,1-2H3,(H,30,32)(H,27,28,29)/b4-3+/t16-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.5	n/a	n/a	n/a	n/a	n/a	n/a
Jiangxi Science & Technology Normal University Curated by ChEMBL					Assay Description Inhibition of EGFR (unknown origin)				Eur J Med Chem 154: 29-43 (2018) Article DOI: 10.1016/j.ejmech.2018.05.006 BindingDB Entry DOI: 10.7270/Q2S46VJX
					More data for this Ligand-Target Pair
Epidermal growth factor receptor (Homo sapiens (Human))	BDBM50406869 (CHEMBL4165894) Show SMILES COc1cc2ncnc(N3CCc4ccccc34)c2cc1NC(=O)\C=C\CN1CCCC1 Show InChI InChI=1S/C25H27N5O2/c1-32-23-16-20-19(15-21(23)28-24(31)9-6-13-29-11-4-5-12-29)25(27-17-26-20)30-14-10-18-7-2-3-8-22(18)30/h2-3,6-9,15-17H,4-5,10-14H2,1H3,(H,28,31)/b9-6+	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3	n/a	n/a	n/a	n/a	n/a	n/a
Jiangxi Science & Technology Normal University Curated by ChEMBL					Assay Description Inhibition of wild type EGFR (unknown origin) using FAM-labeled peptide substrate after 10 mins by mobility shift assay				Eur J Med Chem 154: 29-43 (2018) Article DOI: 10.1016/j.ejmech.2018.05.006 BindingDB Entry DOI: 10.7270/Q2S46VJX
					More data for this Ligand-Target Pair
Epidermal growth factor receptor (Homo sapiens (Human))	BDBM50406874 (CHEMBL4172718) Show SMILES COc1cc2ncnc(N3CCc4ccccc34)c2cc1NC(=O)\C=C\CN1CCC(CO)CC1 Show InChI InChI=1S/C27H31N5O3/c1-35-25-16-22-21(27(29-18-28-22)32-14-10-20-5-2-3-6-24(20)32)15-23(25)30-26(34)7-4-11-31-12-8-19(17-33)9-13-31/h2-7,15-16,18-19,33H,8-14,17H2,1H3,(H,30,34)/b7-4+	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4	n/a	n/a	n/a	n/a	n/a	n/a
Jiangxi Science & Technology Normal University Curated by ChEMBL					Assay Description Inhibition of wild type EGFR (unknown origin) using FAM-labeled peptide substrate after 10 mins by mobility shift assay				Eur J Med Chem 154: 29-43 (2018) Article DOI: 10.1016/j.ejmech.2018.05.006 BindingDB Entry DOI: 10.7270/Q2S46VJX
					More data for this Ligand-Target Pair
Epidermal growth factor receptor (Homo sapiens (Human))	BDBM50406870 (CHEMBL4168254) Show SMILES CN(C)C\C=C\C(=O)Nc1cc2c(ncnc2cc1O[C@@H]1CCOC1)N1CCc2ccccc12 |r| Show InChI InChI=1S/C26H29N5O3/c1-30(2)11-5-8-25(32)29-22-14-20-21(15-24(22)34-19-10-13-33-16-19)27-17-28-26(20)31-12-9-18-6-3-4-7-23(18)31/h3-8,14-15,17,19H,9-13,16H2,1-2H3,(H,29,32)/b8-5+/t19-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5	n/a	n/a	n/a	n/a	n/a	n/a
Jiangxi Science & Technology Normal University Curated by ChEMBL					Assay Description Inhibition of wild type EGFR (unknown origin) using FAM-labeled peptide substrate after 10 mins by mobility shift assay				Eur J Med Chem 154: 29-43 (2018) Article DOI: 10.1016/j.ejmech.2018.05.006 BindingDB Entry DOI: 10.7270/Q2S46VJX
					More data for this Ligand-Target Pair
Epidermal growth factor receptor (Homo sapiens (Human))	BDBM50406868 (BIBW2992 | CHEMBL2347958) Show SMILES CN(C)C\C=C\C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@@H]1CCOC1 |r| Show InChI InChI=1S/C24H25ClFN5O3/c1-31(2)8-3-4-23(32)30-21-11-17-20(12-22(21)34-16-7-9-33-13-16)27-14-28-24(17)29-15-5-6-19(26)18(25)10-15/h3-6,10-12,14,16H,7-9,13H2,1-2H3,(H,30,32)(H,27,28,29)/b4-3+/t16-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5	n/a	n/a	n/a	n/a	n/a	n/a
Jiangxi Science & Technology Normal University Curated by ChEMBL					Assay Description Inhibition of wild type EGFR (unknown origin) using FAM-labeled peptide substrate after 10 mins by mobility shift assay				Eur J Med Chem 154: 29-43 (2018) Article DOI: 10.1016/j.ejmech.2018.05.006 BindingDB Entry DOI: 10.7270/Q2S46VJX
					More data for this Ligand-Target Pair
Epidermal growth factor receptor (Homo sapiens (Human))	BDBM50406868 (BIBW2992 | CHEMBL2347958) Show SMILES CN(C)C\C=C\C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@@H]1CCOC1 |r| Show InChI InChI=1S/C24H25ClFN5O3/c1-31(2)8-3-4-23(32)30-21-11-17-20(12-22(21)34-16-7-9-33-13-16)27-14-28-24(17)29-15-5-6-19(26)18(25)10-15/h3-6,10-12,14,16H,7-9,13H2,1-2H3,(H,30,32)(H,27,28,29)/b4-3+/t16-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	7	n/a	n/a	n/a	n/a	n/a	n/a
Jiangxi Science & Technology Normal University Curated by ChEMBL					Assay Description Inhibition of wild type EGFR T790M mutant (unknown origin) using FAM-labeled peptide substrate after 10 mins by mobility shift assay				Eur J Med Chem 154: 29-43 (2018) Article DOI: 10.1016/j.ejmech.2018.05.006 BindingDB Entry DOI: 10.7270/Q2S46VJX
					More data for this Ligand-Target Pair
Epidermal growth factor receptor (Homo sapiens (Human))	BDBM4779 (CHEMBL31965 | CHEMBL545315 | CI-1033 | Canertinib ...) Show SMILES Fc1ccc(Nc2ncnc3cc(OCCCN4CCOCC4)c(NC(=O)C=C)cc23)cc1Cl Show InChI InChI=1S/C24H25ClFN5O3/c1-2-23(32)30-21-13-17-20(14-22(21)34-9-3-6-31-7-10-33-11-8-31)27-15-28-24(17)29-16-4-5-19(26)18(25)12-16/h2,4-5,12-15H,1,3,6-11H2,(H,30,32)(H,27,28,29)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	7.40	n/a	n/a	n/a	n/a	n/a	n/a
Jiangxi Science & Technology Normal University Curated by ChEMBL					Assay Description Inhibition of EGFR (unknown origin)				Eur J Med Chem 154: 29-43 (2018) Article DOI: 10.1016/j.ejmech.2018.05.006 BindingDB Entry DOI: 10.7270/Q2S46VJX
					More data for this Ligand-Target Pair
Epidermal growth factor receptor (Homo sapiens (Human))	BDBM50406871 (CHEMBL4162882) Show SMILES CC\C=C\C(=O)Nc1cc2c(ncnc2cc1OC)N1CCc2ccccc12 Show InChI InChI=1S/C22H22N4O2/c1-3-4-9-21(27)25-18-12-16-17(13-20(18)28-2)23-14-24-22(16)26-11-10-15-7-5-6-8-19(15)26/h4-9,12-14H,3,10-11H2,1-2H3,(H,25,27)/b9-4+	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	17	n/a	n/a	n/a	n/a	n/a	n/a
Jiangxi Science & Technology Normal University Curated by ChEMBL					Assay Description Inhibition of wild type EGFR (unknown origin) using FAM-labeled peptide substrate after 10 mins by mobility shift assay				Eur J Med Chem 154: 29-43 (2018) Article DOI: 10.1016/j.ejmech.2018.05.006 BindingDB Entry DOI: 10.7270/Q2S46VJX
					More data for this Ligand-Target Pair
Cocaine esterase (Homo sapiens (Human))	BDBM50154561 (CHEMBL3774603) Show SMILES [H][C@@]12C[C@](C)(CC[C@]1(C)CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](OC(=O)CCC(O)=O)C(C)(C)[C@]3([H])CC[C@@]12C)C(=O)OCC |r,t:15| Show InChI InChI=1S/C36H56O6/c1-9-41-30(40)33(5)19-18-32(4)20-21-35(7)23(24(32)22-33)10-11-26-34(6)16-15-27(42-29(39)13-12-28(37)38)31(2,3)25(34)14-17-36(26,35)8/h10,24-27H,9,11-22H2,1-8H3,(H,37,38)/t24-,25-,26+,27-,32+,33-,34-,35+,36+/m0/s1	NCI pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	20	n/a	n/a	n/a	n/a	n/a	n/a
Dalian Institute of Chemical Physics Curated by ChEMBL					Assay Description Inhibition of CE2 in human liver microsomes using fluorescein diacetate as substrate preincubated for 10 mins followed by substrate addition measured...				Eur J Med Chem 112: 280-8 (2016) Article DOI: 10.1016/j.ejmech.2016.02.020 BindingDB Entry DOI: 10.7270/Q2TQ63D6
					More data for this Ligand-Target Pair
Epidermal growth factor receptor (Homo sapiens (Human))	BDBM50406874 (CHEMBL4172718) Show SMILES COc1cc2ncnc(N3CCc4ccccc34)c2cc1NC(=O)\C=C\CN1CCC(CO)CC1 Show InChI InChI=1S/C27H31N5O3/c1-35-25-16-22-21(27(29-18-28-22)32-14-10-20-5-2-3-6-24(20)32)15-23(25)30-26(34)7-4-11-31-12-8-19(17-33)9-13-31/h2-7,15-16,18-19,33H,8-14,17H2,1H3,(H,30,34)/b7-4+	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	21	n/a	n/a	n/a	n/a	n/a	n/a
Jiangxi Science & Technology Normal University Curated by ChEMBL					Assay Description Inhibition of wild type EGFR T790M mutant (unknown origin) using FAM-labeled peptide substrate after 10 mins by mobility shift assay				Eur J Med Chem 154: 29-43 (2018) Article DOI: 10.1016/j.ejmech.2018.05.006 BindingDB Entry DOI: 10.7270/Q2S46VJX
					More data for this Ligand-Target Pair
Epidermal growth factor receptor (Homo sapiens (Human))	BDBM50406870 (CHEMBL4168254) Show SMILES CN(C)C\C=C\C(=O)Nc1cc2c(ncnc2cc1O[C@@H]1CCOC1)N1CCc2ccccc12 |r| Show InChI InChI=1S/C26H29N5O3/c1-30(2)11-5-8-25(32)29-22-14-20-21(15-24(22)34-19-10-13-33-16-19)27-17-28-26(20)31-12-9-18-6-3-4-7-23(18)31/h3-8,14-15,17,19H,9-13,16H2,1-2H3,(H,29,32)/b8-5+/t19-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	26	n/a	n/a	n/a	n/a	n/a	n/a
Jiangxi Science & Technology Normal University Curated by ChEMBL					Assay Description Inhibition of wild type EGFR T790M mutant (unknown origin) using FAM-labeled peptide substrate after 10 mins by mobility shift assay				Eur J Med Chem 154: 29-43 (2018) Article DOI: 10.1016/j.ejmech.2018.05.006 BindingDB Entry DOI: 10.7270/Q2S46VJX
					More data for this Ligand-Target Pair
Epidermal growth factor receptor (Homo sapiens (Human))	BDBM5447 (CHEMBL939 | GEFITINIB | Iressa | N-(3-Chloro-4-flu...) Show SMILES COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1 Show InChI InChI=1S/C22H24ClFN4O3/c1-29-20-13-19-16(12-21(20)31-8-2-5-28-6-9-30-10-7-28)22(26-14-25-19)27-15-3-4-18(24)17(23)11-15/h3-4,11-14H,2,5-10H2,1H3,(H,25,26,27)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	DrugBank MMDB PDB Article PubMed	n/a	n/a	27	n/a	n/a	n/a	n/a	n/a	n/a
Jiangxi Science & Technology Normal University Curated by ChEMBL					Assay Description Inhibition of EGFR (unknown origin)				Eur J Med Chem 154: 29-43 (2018) Article DOI: 10.1016/j.ejmech.2018.05.006 BindingDB Entry DOI: 10.7270/Q2S46VJX
					More data for this Ligand-Target Pair				3D Structure (crystal)
Epidermal growth factor receptor (Homo sapiens (Human))	BDBM50406872 (CHEMBL4165267) Show SMILES C\C=C\C(=O)Nc1cc2c(ncnc2cc1O[C@@H]1CCOC1)N1CCc2ccccc12 |r| Show InChI InChI=1S/C24H24N4O3/c1-2-5-23(29)27-20-12-18-19(13-22(20)31-17-9-11-30-14-17)25-15-26-24(18)28-10-8-16-6-3-4-7-21(16)28/h2-7,12-13,15,17H,8-11,14H2,1H3,(H,27,29)/b5-2+/t17-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	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
Jiangxi Science & Technology Normal University Curated by ChEMBL					Assay Description Inhibition of wild type EGFR (unknown origin) using FAM-labeled peptide substrate after 10 mins by mobility shift assay				Eur J Med Chem 154: 29-43 (2018) Article DOI: 10.1016/j.ejmech.2018.05.006 BindingDB Entry DOI: 10.7270/Q2S46VJX
					More data for this Ligand-Target Pair
Epidermal growth factor receptor (Homo sapiens (Human))	BDBM50406873 (CHEMBL4162530) Show SMILES CCC\C=C\C(=O)Nc1cc2c(ncnc2cc1OC)N1CCCc2ccccc12 Show InChI InChI=1S/C24H26N4O2/c1-3-4-5-12-23(29)27-20-14-18-19(15-22(20)30-2)25-16-26-24(18)28-13-8-10-17-9-6-7-11-21(17)28/h5-7,9,11-12,14-16H,3-4,8,10,13H2,1-2H3,(H,27,29)/b12-5+	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	33	n/a	n/a	n/a	n/a	n/a	n/a
Jiangxi Science & Technology Normal University Curated by ChEMBL					Assay Description Inhibition of wild type EGFR (unknown origin) using FAM-labeled peptide substrate after 10 mins by mobility shift assay				Eur J Med Chem 154: 29-43 (2018) Article DOI: 10.1016/j.ejmech.2018.05.006 BindingDB Entry DOI: 10.7270/Q2S46VJX
					More data for this Ligand-Target Pair
Epidermal growth factor receptor (Homo sapiens (Human))	BDBM50406869 (CHEMBL4165894) Show SMILES COc1cc2ncnc(N3CCc4ccccc34)c2cc1NC(=O)\C=C\CN1CCCC1 Show InChI InChI=1S/C25H27N5O2/c1-32-23-16-20-19(15-21(23)28-24(31)9-6-13-29-11-4-5-12-29)25(27-17-26-20)30-14-10-18-7-2-3-8-22(18)30/h2-3,6-9,15-17H,4-5,10-14H2,1H3,(H,28,31)/b9-6+	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	34	n/a	n/a	n/a	n/a	n/a	n/a
Jiangxi Science & Technology Normal University Curated by ChEMBL					Assay Description Inhibition of wild type EGFR T790M mutant (unknown origin) using FAM-labeled peptide substrate after 10 mins by mobility shift assay				Eur J Med Chem 154: 29-43 (2018) Article DOI: 10.1016/j.ejmech.2018.05.006 BindingDB Entry DOI: 10.7270/Q2S46VJX
					More data for this Ligand-Target Pair
Epidermal growth factor receptor (Homo sapiens (Human))	BDBM50406867 (CHEMBL4161396) Show SMILES COc1cc2ncnc(N3CCc4ccccc34)c2cc1NC(=O)\C=C\CN1CCCCC1 Show InChI InChI=1S/C26H29N5O2/c1-33-24-17-21-20(16-22(24)29-25(32)10-7-14-30-12-5-2-6-13-30)26(28-18-27-21)31-15-11-19-8-3-4-9-23(19)31/h3-4,7-10,16-18H,2,5-6,11-15H2,1H3,(H,29,32)/b10-7+	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	45	n/a	n/a	n/a	n/a	n/a	n/a
Jiangxi Science & Technology Normal University Curated by ChEMBL					Assay Description Inhibition of wild type EGFR (unknown origin) using FAM-labeled peptide substrate after 10 mins by mobility shift assay				Eur J Med Chem 154: 29-43 (2018) Article DOI: 10.1016/j.ejmech.2018.05.006 BindingDB Entry DOI: 10.7270/Q2S46VJX
					More data for this Ligand-Target Pair
Leucine--tRNA ligase (Mycobacterium tuberculosis (strain ATCC 25618 / H3...)	BDBM50241780 (CHEMBL4105269) Show SMILES Cl.NC[C@H]1OB(O)c2c1c(Cl)cc1OCCOc21 |r| Show InChI InChI=1S/C10H11BClNO4.ClH/c12-5-3-6-10(16-2-1-15-6)9-8(5)7(4-13)17-11(9)14;/h3,7,14H,1-2,4,13H2;1H/t7-;/m1./s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	46	n/a	n/a	n/a	n/a	n/a	n/a
Anacor Pharmaceuticals, Inc. Curated by ChEMBL					Assay Description Inhibition of Mycobacterium tuberculosis H37Rv N-terminal 6His-tagged LeuRS expressed in Escherichia coli BL21(DE3) assessed as L-[14C]leucine incorp...				J Med Chem 60: 8011-8026 (2017) Article DOI: 10.1021/acs.jmedchem.7b00631 BindingDB Entry DOI: 10.7270/Q2XD13TH
					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
Leucine--tRNA ligase (Mycobacterium tuberculosis (strain ATCC 25618 / H3...)	BDBM50241754 (CHEMBL4077894) Show SMILES Cl.CCOc1ccc(Cl)c2[C@@H](CN)OB(O)c12 |r| Show InChI InChI=1S/C10H13BClNO3.ClH/c1-2-15-7-4-3-6(12)9-8(5-13)16-11(14)10(7)9;/h3-4,8,14H,2,5,13H2,1H3;1H/t8-;/m1./s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	56	n/a	n/a	n/a	n/a	n/a	n/a
Anacor Pharmaceuticals, Inc. Curated by ChEMBL					Assay Description Binding affinity against sigma receptor from guinea pig brain, using [3H](+)-3-PPP as radioligand.				J Med Chem 60: 8011-8026 (2017) Article DOI: 10.1021/acs.jmedchem.7b00631 BindingDB Entry DOI: 10.7270/Q2XD13TH
					More data for this Ligand-Target Pair
Epidermal growth factor receptor (Homo sapiens (Human))	BDBM50406875 (CHEMBL4176787) Show SMILES COc1cc2ncnc(N3CCCc4ccccc34)c2cc1NC(=O)\C=C\CN(C)C Show InChI InChI=1S/C24H27N5O2/c1-28(2)12-7-11-23(30)27-20-14-18-19(15-22(20)31-3)25-16-26-24(18)29-13-6-9-17-8-4-5-10-21(17)29/h4-5,7-8,10-11,14-16H,6,9,12-13H2,1-3H3,(H,27,30)/b11-7+	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	72	n/a	n/a	n/a	n/a	n/a	n/a
Jiangxi Science & Technology Normal University Curated by ChEMBL					Assay Description Inhibition of wild type EGFR (unknown origin) using FAM-labeled peptide substrate after 10 mins by mobility shift assay				Eur J Med Chem 154: 29-43 (2018) Article DOI: 10.1016/j.ejmech.2018.05.006 BindingDB Entry DOI: 10.7270/Q2S46VJX
					More data for this Ligand-Target Pair
Leucine--tRNA ligase (Mycobacterium tuberculosis (strain ATCC 25618 / H3...)	BDBM50241778 (CHEMBL4086672) Show SMILES Cl.COc1ccc(Br)c2[C@@H](CN)OB(O)c12 |r| Show InChI InChI=1S/C9H11BBrNO3.ClH/c1-14-6-3-2-5(11)8-7(4-12)15-10(13)9(6)8;/h2-3,7,13H,4,12H2,1H3;1H/t7-;/m1./s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	74	n/a	n/a	n/a	n/a	n/a	n/a
Anacor Pharmaceuticals, Inc. Curated by ChEMBL					Assay Description Inhibition of Mycobacterium tuberculosis H37Rv N-terminal 6His-tagged LeuRS expressed in Escherichia coli BL21(DE3) assessed as L-[14C]leucine incorp...				J Med Chem 60: 8011-8026 (2017) Article DOI: 10.1021/acs.jmedchem.7b00631 BindingDB Entry DOI: 10.7270/Q2XD13TH
					More data for this Ligand-Target Pair
Leucine--tRNA ligase (Mycobacterium tuberculosis (strain ATCC 25618 / H3...)	BDBM50241756 (CHEMBL4075879) Show SMILES CCOc1ccc(Br)c2[C@@H](CN)OB(O)c12 |r| Show InChI InChI=1S/C10H13BBrNO3/c1-2-15-7-4-3-6(12)9-8(5-13)16-11(14)10(7)9/h3-4,8,14H,2,5,13H2,1H3/t8-/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	75	n/a	n/a	n/a	n/a	n/a	n/a
Anacor Pharmaceuticals, Inc. Curated by ChEMBL					Assay Description Inhibition of Mycobacterium tuberculosis H37Rv N-terminal 6His-tagged LeuRS expressed in Escherichia coli BL21(DE3) assessed as L-[14C]leucine incorp...				J Med Chem 60: 8011-8026 (2017) Article DOI: 10.1021/acs.jmedchem.7b00631 BindingDB Entry DOI: 10.7270/Q2XD13TH
					More data for this Ligand-Target Pair
Leucine--tRNA ligase (Mycobacterium tuberculosis (strain ATCC 25618 / H3...)	BDBM50241795 (CHEMBL4104309) Show SMILES Cl.NCC1OB(O)c2c1c(Cl)ccc2OCCF Show InChI InChI=1S/C10H12BClFNO3.ClH/c12-6-1-2-7(16-4-3-13)10-9(6)8(5-14)17-11(10)15;/h1-2,8,15H,3-5,14H2;1H	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	76	n/a	n/a	n/a	n/a	n/a	n/a
Anacor Pharmaceuticals, Inc. Curated by ChEMBL					Assay Description Inhibition of Mycobacterium tuberculosis H37Rv N-terminal 6His-tagged LeuRS expressed in Escherichia coli BL21(DE3) assessed as L-[14C]leucine incorp...				J Med Chem 60: 8011-8026 (2017) Article DOI: 10.1021/acs.jmedchem.7b00631 BindingDB Entry DOI: 10.7270/Q2XD13TH
					More data for this Ligand-Target Pair
Leucine--tRNA ligase (Mycobacterium tuberculosis (strain ATCC 25618 / H3...)	BDBM50241792 (CHEMBL4102148) Show SMILES CCOc1ccc(F)c2[C@@H](CN)OB(O)c12 |r| Show InChI InChI=1S/C10H13BFNO3/c1-2-15-7-4-3-6(12)9-8(5-13)16-11(14)10(7)9/h3-4,8,14H,2,5,13H2,1H3/t8-/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	80	n/a	n/a	n/a	n/a	n/a	n/a
Anacor Pharmaceuticals, Inc. Curated by ChEMBL					Assay Description Inhibition of Mycobacterium tuberculosis H37Rv N-terminal 6His-tagged LeuRS expressed in Escherichia coli BL21(DE3) assessed as L-[14C]leucine incorp...				J Med Chem 60: 8011-8026 (2017) Article DOI: 10.1021/acs.jmedchem.7b00631 BindingDB Entry DOI: 10.7270/Q2XD13TH
					More data for this Ligand-Target Pair
Leucine--tRNA ligase (Mycobacterium tuberculosis (strain ATCC 25618 / H3...)	BDBM50241791 (CHEMBL4082544) Show SMILES OC(=O)C(F)(F)F.NCC1OB(O)c2c1c(Br)cc1OCCOc21 Show InChI InChI=1S/C10H11BBrNO4.C2HF3O2/c12-5-3-6-10(16-2-1-15-6)9-8(5)7(4-13)17-11(9)14;3-2(4,5)1(6)7/h3,7,14H,1-2,4,13H2;(H,6,7)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	92	n/a	n/a	n/a	n/a	n/a	n/a
Anacor Pharmaceuticals, Inc. Curated by ChEMBL					Assay Description Inhibition of Mycobacterium tuberculosis H37Rv N-terminal 6His-tagged LeuRS expressed in Escherichia coli BL21(DE3) assessed as L-[14C]leucine incorp...				J Med Chem 60: 8011-8026 (2017) Article DOI: 10.1021/acs.jmedchem.7b00631 BindingDB Entry DOI: 10.7270/Q2XD13TH
					More data for this Ligand-Target Pair
Mitogen-activated protein kinase (Toxoplasma gondii)	BDBM13336 (4-[4-(4-fluorophenyl)-2-(4-methanesulfinylphenyl)-...) Show SMILES CS(=O)c1ccc(cc1)-c1nc(c([nH]1)-c1ccc(F)cc1)-c1ccncc1 Show InChI InChI=1S/C21H16FN3OS/c1-27(26)18-8-4-16(5-9-18)21-24-19(14-2-6-17(22)7-3-14)20(25-21)15-10-12-23-13-11-15/h2-13H,1H3,(H,24,25)	UniProtKB/TrEMBL GoogleScholar AffyNet	Purchase CHEMBL MMDB 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
Tulane University School of Medicine Curated by ChEMBL					Assay Description Inhibition of Toxoplasma gondii recombinant MAPK1 expressed in Escherichia coli				Antimicrob Agents Chemother 51: 4324-8 (2007) Article DOI: 10.1128/AAC.00680-07 BindingDB Entry DOI: 10.7270/Q2Q52QJG
					More data for this Ligand-Target Pair
Epidermal growth factor receptor (Homo sapiens (Human))	BDBM50406875 (CHEMBL4176787) Show SMILES COc1cc2ncnc(N3CCCc4ccccc34)c2cc1NC(=O)\C=C\CN(C)C Show InChI InChI=1S/C24H27N5O2/c1-28(2)12-7-11-23(30)27-20-14-18-19(15-22(20)31-3)25-16-26-24(18)29-13-6-9-17-8-4-5-10-21(17)29/h4-5,7-8,10-11,14-16H,6,9,12-13H2,1-3H3,(H,27,30)/b11-7+	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	107	n/a	n/a	n/a	n/a	n/a	n/a
Jiangxi Science & Technology Normal University Curated by ChEMBL					Assay Description Inhibition of wild type EGFR T790M mutant (unknown origin) using FAM-labeled peptide substrate after 10 mins by mobility shift assay				Eur J Med Chem 154: 29-43 (2018) Article DOI: 10.1016/j.ejmech.2018.05.006 BindingDB Entry DOI: 10.7270/Q2S46VJX
					More data for this Ligand-Target Pair
Epidermal growth factor receptor (Homo sapiens (Human))	BDBM50406867 (CHEMBL4161396) Show SMILES COc1cc2ncnc(N3CCc4ccccc34)c2cc1NC(=O)\C=C\CN1CCCCC1 Show InChI InChI=1S/C26H29N5O2/c1-33-24-17-21-20(16-22(24)29-25(32)10-7-14-30-12-5-2-6-13-30)26(28-18-27-21)31-15-11-19-8-3-4-9-23(19)31/h3-4,7-10,16-18H,2,5-6,11-15H2,1H3,(H,29,32)/b10-7+	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	115	n/a	n/a	n/a	n/a	n/a	n/a
Jiangxi Science & Technology Normal University Curated by ChEMBL					Assay Description Inhibition of wild type EGFR T790M mutant (unknown origin) using FAM-labeled peptide substrate after 10 mins by mobility shift assay				Eur J Med Chem 154: 29-43 (2018) Article DOI: 10.1016/j.ejmech.2018.05.006 BindingDB Entry DOI: 10.7270/Q2S46VJX
					More data for this Ligand-Target Pair
Leucine--tRNA ligase (Mycobacterium tuberculosis (strain ATCC 25618 / H3...)	BDBM50241782 (CHEMBL4081207) Show SMILES Cl.NC[C@H]1OB(O)c2c1c(Br)ccc2OCCO |r| Show InChI InChI=1S/C10H13BBrNO4.ClH/c12-6-1-2-7(16-4-3-14)10-9(6)8(5-13)17-11(10)15;/h1-2,8,14-15H,3-5,13H2;1H/t8-;/m1./s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	120	n/a	n/a	n/a	n/a	n/a	n/a
Anacor Pharmaceuticals, Inc. Curated by ChEMBL					Assay Description Inhibition of Mycobacterium tuberculosis H37Rv N-terminal 6His-tagged LeuRS expressed in Escherichia coli BL21(DE3) assessed as L-[14C]leucine incorp...				J Med Chem 60: 8011-8026 (2017) Article DOI: 10.1021/acs.jmedchem.7b00631 BindingDB Entry DOI: 10.7270/Q2XD13TH
					More data for this Ligand-Target Pair
Leucine--tRNA ligase (Mycobacterium tuberculosis (strain ATCC 25618 / H3...)	BDBM50241781 (CHEMBL4066833) Show SMILES Cl.NC[C@H]1OB(O)c2c1c(Br)cc1OCCOc21 |r| Show InChI InChI=1S/C10H11BBrNO4.ClH/c12-5-3-6-10(16-2-1-15-6)9-8(5)7(4-13)17-11(9)14;/h3,7,14H,1-2,4,13H2;1H/t7-;/m1./s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	120	n/a	n/a	n/a	n/a	n/a	n/a
Anacor Pharmaceuticals, Inc. Curated by ChEMBL					Assay Description Inhibition of Mycobacterium tuberculosis H37Rv N-terminal 6His-tagged LeuRS expressed in Escherichia coli BL21(DE3) assessed as L-[14C]leucine incorp...				J Med Chem 60: 8011-8026 (2017) Article DOI: 10.1021/acs.jmedchem.7b00631 BindingDB Entry DOI: 10.7270/Q2XD13TH
					More data for this Ligand-Target Pair
Leucine--tRNA ligase (Mycobacterium tuberculosis (strain ATCC 25618 / H3...)	BDBM50241789 (CHEMBL4084478) Show SMILES Cl.NCC1OB(O)c2c1c(Cl)cc1OCCOc21 Show InChI InChI=1S/C10H11BClNO4.ClH/c12-5-3-6-10(16-2-1-15-6)9-8(5)7(4-13)17-11(9)14;/h3,7,14H,1-2,4,13H2;1H	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	130	n/a	n/a	n/a	n/a	n/a	n/a
Anacor Pharmaceuticals, Inc. Curated by ChEMBL					Assay Description Inhibition of Mycobacterium tuberculosis H37Rv N-terminal 6His-tagged LeuRS expressed in Escherichia coli BL21(DE3) assessed as L-[14C]leucine incorp...				J Med Chem 60: 8011-8026 (2017) Article DOI: 10.1021/acs.jmedchem.7b00631 BindingDB Entry DOI: 10.7270/Q2XD13TH
					More data for this Ligand-Target Pair
Leucine--tRNA ligase (Mycobacterium tuberculosis (strain ATCC 25618 / H3...)	BDBM50241755 (CHEMBL4081755) Show SMILES CCOc1cccc2[C@@H](CN)OB(O)c12 |r| Show InChI InChI=1S/C10H14BNO3/c1-2-14-8-5-3-4-7-9(6-12)15-11(13)10(7)8/h3-5,9,13H,2,6,12H2,1H3/t9-/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	130	n/a	n/a	n/a	n/a	n/a	n/a
Anacor Pharmaceuticals, Inc. Curated by ChEMBL					Assay Description Binding affinity against sigma receptor from guinea pig brain, using [3H](+)-pentazocine as radioligand.				J Med Chem 60: 8011-8026 (2017) Article DOI: 10.1021/acs.jmedchem.7b00631 BindingDB Entry DOI: 10.7270/Q2XD13TH
					More data for this Ligand-Target Pair
Cocaine esterase (Homo sapiens (Human))	BDBM50571105 (CHEMBL4851375) Show SMILES Cc1ccc(CC2C(=O)N(N=C2c2ccc(C)cc2)C2CCCCC2)cc1 |c:10| Show InChI	NCI pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	130	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of CES2 in human liver microsomes assessed as reduction in substrate hydrolysis using fluorescein diacetate as substrate preincubated for ...				Citation and Details Article DOI: 10.1016/j.bmc.2021.116187 BindingDB Entry DOI: 10.7270/Q2SN0DQP
					More data for this Ligand-Target Pair
Liver carboxylesterase 1 (Homo sapiens (Human))	BDBM50130915 (CHEBI:3122 | CHEMBL1231178) Show SMILES OP(=O)(Oc1ccc(cc1)[N+]([O-])=O)Oc1ccc(cc1)[N+]([O-])=O Show InChI InChI=1S/C12H9N2O8P/c15-13(16)9-1-5-11(6-2-9)21-23(19,20)22-12-7-3-10(4-8-12)14(17)18/h1-8H,(H,19,20)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	140	n/a	n/a	n/a	n/a	n/a	n/a
Dalian Institute of Chemical Physics Curated by ChEMBL					Assay Description Inhibition of CE1 in human liver microsomes using 2-(2-Benzoyl-3-methoxyphenyl) benzothiazole as substrate preincubated for 10 mins followed by subst...				Eur J Med Chem 112: 280-8 (2016) Article DOI: 10.1016/j.ejmech.2016.02.020 BindingDB Entry DOI: 10.7270/Q2TQ63D6
					More data for this Ligand-Target Pair
Leucine--tRNA ligase (Mycobacterium tuberculosis (strain ATCC 25618 / H3...)	BDBM50241772 (CHEMBL4105458) Show SMILES Cl.NCC1OB(O)c2c1c(Br)ccc2OCCO Show InChI InChI=1S/C10H13BBrNO4.ClH/c12-6-1-2-7(16-4-3-14)10-9(6)8(5-13)17-11(10)15;/h1-2,8,14-15H,3-5,13H2;1H	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	150	n/a	n/a	n/a	n/a	n/a	n/a
Anacor Pharmaceuticals, Inc. Curated by ChEMBL					Assay Description Inhibition of Mycobacterium tuberculosis H37Rv N-terminal 6His-tagged LeuRS expressed in Escherichia coli BL21(DE3) assessed as L-[14C]leucine incorp...				J Med Chem 60: 8011-8026 (2017) Article DOI: 10.1021/acs.jmedchem.7b00631 BindingDB Entry DOI: 10.7270/Q2XD13TH
					More data for this Ligand-Target Pair
Leucine--tRNA ligase (Mycobacterium tuberculosis (strain ATCC 25618 / H3...)	BDBM50241757 (CHEMBL4066786) Show SMILES Cl.COc1ccc(Cl)c2[C@@H](CN)OB(O)c12 |r| Show InChI InChI=1S/C9H11BClNO3.ClH/c1-14-6-3-2-5(11)8-7(4-12)15-10(13)9(6)8;/h2-3,7,13H,4,12H2,1H3;1H/t7-;/m1./s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	150	n/a	n/a	n/a	n/a	n/a	n/a
Anacor Pharmaceuticals, Inc. Curated by ChEMBL					Assay Description Inhibition of Mycobacterium tuberculosis H37Rv N-terminal 6His-tagged LeuRS expressed in Escherichia coli BL21(DE3) assessed as L-[14C]leucine incorp...				J Med Chem 60: 8011-8026 (2017) Article DOI: 10.1021/acs.jmedchem.7b00631 BindingDB Entry DOI: 10.7270/Q2XD13TH
					More data for this Ligand-Target Pair
Leucine--tRNA ligase (Mycobacterium tuberculosis (strain ATCC 25618 / H3...)	BDBM50241769 (CHEMBL4090012) Show SMILES Cl.NC[C@H]1OB(O)c2c1c(Br)ccc2OCCCO |r| Show InChI InChI=1S/C11H15BBrNO4.ClH/c13-7-2-3-8(17-5-1-4-15)11-10(7)9(6-14)18-12(11)16;/h2-3,9,15-16H,1,4-6,14H2;1H/t9-;/m1./s1	PDB UniProtKB/SwissProt 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
Anacor Pharmaceuticals, Inc. Curated by ChEMBL					Assay Description Inhibition of Mycobacterium tuberculosis H37Rv N-terminal 6His-tagged LeuRS expressed in Escherichia coli BL21(DE3) assessed as L-[14C]leucine incorp...				J Med Chem 60: 8011-8026 (2017) Article DOI: 10.1021/acs.jmedchem.7b00631 BindingDB Entry DOI: 10.7270/Q2XD13TH
					More data for this Ligand-Target Pair
Epidermal growth factor receptor (Homo sapiens (Human))	BDBM50406873 (CHEMBL4162530) Show SMILES CCC\C=C\C(=O)Nc1cc2c(ncnc2cc1OC)N1CCCc2ccccc12 Show InChI InChI=1S/C24H26N4O2/c1-3-4-5-12-23(29)27-20-14-18-19(15-22(20)30-2)25-16-26-24(18)28-13-8-10-17-9-6-7-11-21(17)28/h5-7,9,11-12,14-16H,3-4,8,10,13H2,1-2H3,(H,27,29)/b12-5+	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	162	n/a	n/a	n/a	n/a	n/a	n/a
Jiangxi Science & Technology Normal University Curated by ChEMBL					Assay Description Inhibition of wild type EGFR T790M mutant (unknown origin) using FAM-labeled peptide substrate after 10 mins by mobility shift assay				Eur J Med Chem 154: 29-43 (2018) Article DOI: 10.1016/j.ejmech.2018.05.006 BindingDB Entry DOI: 10.7270/Q2S46VJX
					More data for this Ligand-Target Pair
Epidermal growth factor receptor (Homo sapiens (Human))	BDBM50406871 (CHEMBL4162882) Show SMILES CC\C=C\C(=O)Nc1cc2c(ncnc2cc1OC)N1CCc2ccccc12 Show InChI InChI=1S/C22H22N4O2/c1-3-4-9-21(27)25-18-12-16-17(13-20(18)28-2)23-14-24-22(16)26-11-10-15-7-5-6-8-19(15)26/h4-9,12-14H,3,10-11H2,1-2H3,(H,25,27)/b9-4+	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	186	n/a	n/a	n/a	n/a	n/a	n/a
Jiangxi Science & Technology Normal University Curated by ChEMBL					Assay Description Inhibition of wild type EGFR T790M mutant (unknown origin) using FAM-labeled peptide substrate after 10 mins by mobility shift assay				Eur J Med Chem 154: 29-43 (2018) Article DOI: 10.1016/j.ejmech.2018.05.006 BindingDB Entry DOI: 10.7270/Q2S46VJX
					More data for this Ligand-Target Pair
Epidermal growth factor receptor (Homo sapiens (Human))	BDBM50406872 (CHEMBL4165267) Show SMILES C\C=C\C(=O)Nc1cc2c(ncnc2cc1O[C@@H]1CCOC1)N1CCc2ccccc12 |r| Show InChI InChI=1S/C24H24N4O3/c1-2-5-23(29)27-20-12-18-19(13-22(20)31-17-9-11-30-14-17)25-15-26-24(18)28-10-8-16-6-3-4-7-21(16)28/h2-7,12-13,15,17H,8-11,14H2,1H3,(H,27,29)/b5-2+/t17-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	192	n/a	n/a	n/a	n/a	n/a	n/a
Jiangxi Science & Technology Normal University Curated by ChEMBL					Assay Description Inhibition of wild type EGFR T790M mutant (unknown origin) using FAM-labeled peptide substrate after 10 mins by mobility shift assay				Eur J Med Chem 154: 29-43 (2018) Article DOI: 10.1016/j.ejmech.2018.05.006 BindingDB Entry DOI: 10.7270/Q2S46VJX
					More data for this Ligand-Target Pair
Leucine--tRNA ligase (Mycobacterium tuberculosis (strain ATCC 25618 / H3...)	BDBM50241779 (CHEMBL4082159) Show SMILES Cl.NC[C@H]1OB(O)c2c1c(Cl)ccc2OCCO |r| Show InChI InChI=1S/C10H13BClNO4.ClH/c12-6-1-2-7(16-4-3-14)10-9(6)8(5-13)17-11(10)15;/h1-2,8,14-15H,3-5,13H2;1H/t8-;/m1./s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase 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
Anacor Pharmaceuticals, Inc. Curated by ChEMBL					Assay Description Inhibition of Mycobacterium tuberculosis H37Rv N-terminal 6His-tagged LeuRS expressed in Escherichia coli BL21(DE3) assessed as L-[14C]leucine incorp...				J Med Chem 60: 8011-8026 (2017) Article DOI: 10.1021/acs.jmedchem.7b00631 BindingDB Entry DOI: 10.7270/Q2XD13TH
					More data for this Ligand-Target Pair
Leucine--tRNA ligase (Mycobacterium tuberculosis (strain ATCC 25618 / H3...)	BDBM50241760 (CHEMBL4067937) Show SMILES Cl.CCCCOc1ccc(Br)c2[C@@H](CN)OB(O)c12 |r| Show InChI InChI=1S/C12H17BBrNO3.ClH/c1-2-3-6-17-9-5-4-8(14)11-10(7-15)18-13(16)12(9)11;/h4-5,10,16H,2-3,6-7,15H2,1H3;1H/t10-;/m1./s1	PDB UniProtKB/SwissProt 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
Anacor Pharmaceuticals, Inc. Curated by ChEMBL					Assay Description Inhibition of Mycobacterium tuberculosis H37Rv N-terminal 6His-tagged LeuRS expressed in Escherichia coli BL21(DE3) assessed as L-[14C]leucine incorp...				J Med Chem 60: 8011-8026 (2017) Article DOI: 10.1021/acs.jmedchem.7b00631 BindingDB Entry DOI: 10.7270/Q2XD13TH
					More data for this Ligand-Target Pair
Mitogen-activated protein kinase (Toxoplasma gondii)	BDBM50295553 (4-(4-(4-fluorophenyl)-1-(3-phenylpropyl)-5-(pyridi...) Show SMILES OCCC#Cc1nc(c(-c2ccncc2)n1CCCc1ccccc1)-c1ccc(F)cc1 Show InChI InChI=1S/C27H24FN3O/c28-24-13-11-22(12-14-24)26-27(23-15-17-29-18-16-23)31(25(30-26)10-4-5-20-32)19-6-9-21-7-2-1-3-8-21/h1-3,7-8,11-18,32H,5-6,9,19-20H2	UniProtKB/TrEMBL GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents	Article PubMed	n/a	n/a	200	n/a	n/a	n/a	n/a	n/a	n/a
Tulane University School of Medicine Curated by ChEMBL					Assay Description Inhibition of Toxoplasma gondii recombinant MAPK1 expressed in Escherichia coli				Antimicrob Agents Chemother 51: 4324-8 (2007) Article DOI: 10.1128/AAC.00680-07 BindingDB Entry DOI: 10.7270/Q2Q52QJG
					More data for this Ligand-Target Pair
Leucine--tRNA ligase (Mycobacterium tuberculosis (strain ATCC 25618 / H3...)	BDBM50241798 (CHEMBL4084509) Show SMILES Cl.NCC1OB(O)c2c1c(Br)ccc2OCC(F)F Show InChI InChI=1S/C10H11BBrF2NO3.ClH/c12-5-1-2-6(17-4-8(13)14)10-9(5)7(3-15)18-11(10)16;/h1-2,7-8,16H,3-4,15H2;1H	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	240	n/a	n/a	n/a	n/a	n/a	n/a
Anacor Pharmaceuticals, Inc. Curated by ChEMBL					Assay Description Inhibition of Mycobacterium tuberculosis H37Rv N-terminal 6His-tagged LeuRS expressed in Escherichia coli BL21(DE3) assessed as L-[14C]leucine incorp...				J Med Chem 60: 8011-8026 (2017) Article DOI: 10.1021/acs.jmedchem.7b00631 BindingDB Entry DOI: 10.7270/Q2XD13TH
					More data for this Ligand-Target Pair
Leucine--tRNA ligase (Mycobacterium tuberculosis (strain ATCC 25618 / H3...)	BDBM50241759 (CHEMBL4094412) Show SMILES Cl.CCCOc1ccc(Br)c2[C@@H](CN)OB(O)c12 |r| Show InChI InChI=1S/C11H15BBrNO3.ClH/c1-2-5-16-8-4-3-7(13)10-9(6-14)17-12(15)11(8)10;/h3-4,9,15H,2,5-6,14H2,1H3;1H/t9-;/m1./s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	240	n/a	n/a	n/a	n/a	n/a	n/a
Anacor Pharmaceuticals, Inc. Curated by ChEMBL					Assay Description Inhibition of Mycobacterium tuberculosis H37Rv N-terminal 6His-tagged LeuRS expressed in Escherichia coli BL21(DE3) assessed as L-[14C]leucine incorp...				J Med Chem 60: 8011-8026 (2017) Article DOI: 10.1021/acs.jmedchem.7b00631 BindingDB Entry DOI: 10.7270/Q2XD13TH
					More data for this Ligand-Target Pair
Leucine--tRNA ligase (Mycobacterium tuberculosis (strain ATCC 25618 / H3...)	BDBM50241770 (CHEMBL4061966) Show SMILES Cl.NCC1OB(O)c2c1c(Cl)ccc2OCCO Show InChI InChI=1S/C10H13BClNO4.ClH/c12-6-1-2-7(16-4-3-14)10-9(6)8(5-13)17-11(10)15;/h1-2,8,14-15H,3-5,13H2;1H	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	240	n/a	n/a	n/a	n/a	n/a	n/a
Anacor Pharmaceuticals, Inc. Curated by ChEMBL					Assay Description Inhibition of Mycobacterium tuberculosis H37Rv N-terminal 6His-tagged LeuRS expressed in Escherichia coli BL21(DE3) assessed as L-[14C]leucine incorp...				J Med Chem 60: 8011-8026 (2017) Article DOI: 10.1021/acs.jmedchem.7b00631 BindingDB Entry DOI: 10.7270/Q2XD13TH
					More data for this Ligand-Target Pair

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