Compile Data Set for Download or QSAR

Found 55 hits Enz. Inhib. hit(s) with all data for entry = 50045539   

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
High affinity choline transporter 1 (Homo sapiens (Human))	BDBM50067207 (CHEMBL3304438) Show SMILES COc1ccc(cc1OC1CCN(C)CC1)C(=O)NCc1cc(no1)C(C)C Show InChI InChI=1S/C21H29N3O4/c1-14(2)18-12-17(28-23-18)13-22-21(25)15-5-6-19(26-4)20(11-15)27-16-7-9-24(3)10-8-16/h5-6,11-12,14,16H,7-10,13H2,1-4H3,(H,22,25)	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	90	n/a	n/a	n/a	n/a	n/a	n/a
Vanderbilt University Medical Center Curated by ChEMBL					Assay Description Inhibition of human CHT Leu530Ala and Val531Ala mutant expressed in HEK293 cells assessed as remaining transporter activity in presence of 10 uM [3H]...				Bioorg Med Chem Lett 25: 1757-60 (2015) Article DOI: 10.1016/j.bmcl.2015.02.058 BindingDB Entry DOI: 10.7270/Q24J0GTX
					More data for this Ligand-Target Pair
High affinity choline transporter 1 (Homo sapiens (Human))	BDBM50067202 (CHEMBL1872483) Show SMILES COc1ccc(cc1OC1CCN(CC1)C(C)C)C(=O)NCc1cc(no1)C(C)C Show InChI InChI=1S/C23H33N3O4/c1-15(2)20-13-19(30-25-20)14-24-23(27)17-6-7-21(28-5)22(12-17)29-18-8-10-26(11-9-18)16(3)4/h6-7,12-13,15-16,18H,8-11,14H2,1-5H3,(H,24,27)	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia 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
Vanderbilt University Medical Center Curated by ChEMBL					Assay Description Inhibition of human CHT Leu530Ala and Val531Ala mutant expressed in HEK293 cells assessed as remaining transporter activity in presence of 10 uM [3H]...				Bioorg Med Chem Lett 25: 1757-60 (2015) Article DOI: 10.1016/j.bmcl.2015.02.058 BindingDB Entry DOI: 10.7270/Q24J0GTX
					More data for this Ligand-Target Pair
High affinity choline transporter 1 (Homo sapiens (Human))	BDBM50067202 (CHEMBL1872483) Show SMILES COc1ccc(cc1OC1CCN(CC1)C(C)C)C(=O)NCc1cc(no1)C(C)C Show InChI InChI=1S/C23H33N3O4/c1-15(2)20-13-19(30-25-20)14-24-23(27)17-6-7-21(28-5)22(12-17)29-18-8-10-26(11-9-18)16(3)4/h6-7,12-13,15-16,18H,8-11,14H2,1-5H3,(H,24,27)	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia 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
Vanderbilt University Medical Center Curated by ChEMBL					Assay Description Inhibition of human CHT Leu530Ala and Val531Ala mutant expressed in HEK293 cells assessed as remaining transporter activity in presence of 100 nM [3H...				Bioorg Med Chem Lett 25: 1757-60 (2015) Article DOI: 10.1016/j.bmcl.2015.02.058 BindingDB Entry DOI: 10.7270/Q24J0GTX
					More data for this Ligand-Target Pair
High affinity choline transporter 1 (Homo sapiens (Human))	BDBM50067207 (CHEMBL3304438) Show SMILES COc1ccc(cc1OC1CCN(C)CC1)C(=O)NCc1cc(no1)C(C)C Show InChI InChI=1S/C21H29N3O4/c1-14(2)18-12-17(28-23-18)13-22-21(25)15-5-6-19(26-4)20(11-15)27-16-7-9-24(3)10-8-16/h5-6,11-12,14,16H,7-10,13H2,1-4H3,(H,22,25)	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	270	n/a	n/a	n/a	n/a	n/a	n/a
Vanderbilt University Medical Center Curated by ChEMBL					Assay Description Inhibition of human CHT Leu530Ala and Val531Ala mutant expressed in HEK293 cells assessed as remaining transporter activity in presence of 100 nM [3H...				Bioorg Med Chem Lett 25: 1757-60 (2015) Article DOI: 10.1016/j.bmcl.2015.02.058 BindingDB Entry DOI: 10.7270/Q24J0GTX
					More data for this Ligand-Target Pair
High affinity choline transporter 1 (Homo sapiens (Human))	BDBM50067209 (CHEMBL3303792) Show SMILES COc1ccc(cc1OCCN1CCCCC1)C(=O)NCc1cc(no1)C(C)C Show InChI InChI=1S/C22H31N3O4/c1-16(2)19-14-18(29-24-19)15-23-22(26)17-7-8-20(27-3)21(13-17)28-12-11-25-9-5-4-6-10-25/h7-8,13-14,16H,4-6,9-12,15H2,1-3H3,(H,23,26)	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	530	n/a	n/a	n/a	n/a	n/a	n/a
Vanderbilt University Medical Center Curated by ChEMBL					Assay Description Inhibition of human CHT Leu530Ala and Val531Ala mutant expressed in HEK293 cells assessed as remaining transporter activity in presence of 10 uM [3H]...				Bioorg Med Chem Lett 25: 1757-60 (2015) Article DOI: 10.1016/j.bmcl.2015.02.058 BindingDB Entry DOI: 10.7270/Q24J0GTX
					More data for this Ligand-Target Pair
High affinity choline transporter 1 (Homo sapiens (Human))	BDBM87576 (MLS001100779 | N-[(3-ethyl-1,2-oxazol-5-yl)methyl]...) Show SMILES CCc1cc(CNC(=O)c2ccc(OC)c(OC3CCN(CC3)C(C)C)c2)on1 Show InChI InChI=1S/C22H31N3O4/c1-5-17-13-19(29-24-17)14-23-22(26)16-6-7-20(27-4)21(12-16)28-18-8-10-25(11-9-18)15(2)3/h6-7,12-13,15,18H,5,8-11,14H2,1-4H3,(H,23,26)	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	600	n/a	n/a	n/a	n/a	n/a	n/a
Vanderbilt University Medical Center Curated by ChEMBL					Assay Description Inhibition of human CHT Leu530Ala and Val531Ala mutant expressed in HEK293 cells by membrane depolarization assay				Bioorg Med Chem Lett 25: 1757-60 (2015) Article DOI: 10.1016/j.bmcl.2015.02.058 BindingDB Entry DOI: 10.7270/Q24J0GTX
					More data for this Ligand-Target Pair
High affinity choline transporter 1 (Homo sapiens (Human))	BDBM50067209 (CHEMBL3303792) Show SMILES COc1ccc(cc1OCCN1CCCCC1)C(=O)NCc1cc(no1)C(C)C Show InChI InChI=1S/C22H31N3O4/c1-16(2)19-14-18(29-24-19)15-23-22(26)17-7-8-20(27-3)21(13-17)28-12-11-25-9-5-4-6-10-25/h7-8,13-14,16H,4-6,9-12,15H2,1-3H3,(H,23,26)	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	760	n/a	n/a	n/a	n/a	n/a	n/a
Vanderbilt University Medical Center Curated by ChEMBL					Assay Description Inhibition of human CHT Leu530Ala and Val531Ala mutant expressed in HEK293 cells assessed as remaining transporter activity in presence of 100 nM [3H...				Bioorg Med Chem Lett 25: 1757-60 (2015) Article DOI: 10.1016/j.bmcl.2015.02.058 BindingDB Entry DOI: 10.7270/Q24J0GTX
					More data for this Ligand-Target Pair
High affinity choline transporter 1 (Homo sapiens (Human))	BDBM87575 (MLS001126544 | N-[(4,5-dimethyl-1,3-thiazol-2-yl)m...) Show SMILES COc1ccc(cc1OC1CCN(CC1)C(C)C)C(=O)NCc1nc(C)c(C)s1 Show InChI InChI=1S/C22H31N3O3S/c1-14(2)25-10-8-18(9-11-25)28-20-12-17(6-7-19(20)27-5)22(26)23-13-21-24-15(3)16(4)29-21/h6-7,12,14,18H,8-11,13H2,1-5H3,(H,23,26)	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	760	n/a	n/a	n/a	n/a	n/a	n/a
Vanderbilt University Medical Center Curated by ChEMBL					Assay Description Inhibition of human CHT Leu530Ala and Val531Ala mutant expressed in HEK293 cells by membrane depolarization assay				Bioorg Med Chem Lett 25: 1757-60 (2015) Article DOI: 10.1016/j.bmcl.2015.02.058 BindingDB Entry DOI: 10.7270/Q24J0GTX
					More data for this Ligand-Target Pair
High affinity choline transporter 1 (Homo sapiens (Human))	BDBM50067203 (CHEMBL3182315) Show SMILES CCn1nc(C)c(CNC(=O)c2ccc(OC)c(OC3CCN(CC3)C(C)C)c2)c1C Show InChI InChI=1S/C24H36N4O3/c1-7-28-18(5)21(17(4)26-28)15-25-24(29)19-8-9-22(30-6)23(14-19)31-20-10-12-27(13-11-20)16(2)3/h8-9,14,16,20H,7,10-13,15H2,1-6H3,(H,25,29)	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	910	n/a	n/a	n/a	n/a	n/a	n/a
Vanderbilt University Medical Center Curated by ChEMBL					Assay Description Inhibition of human CHT Leu530Ala and Val531Ala mutant expressed in HEK293 cells assessed as remaining transporter activity in presence of 10 uM [3H]...				Bioorg Med Chem Lett 25: 1757-60 (2015) Article DOI: 10.1016/j.bmcl.2015.02.058 BindingDB Entry DOI: 10.7270/Q24J0GTX
					More data for this Ligand-Target Pair
High affinity choline transporter 1 (Homo sapiens (Human))	BDBM50067199 (CHEMBL3187862) Show SMILES COc1ccc(cc1OC1CCN(CC1)C(C)C)C(=O)NCc1nc(C)cs1 Show InChI InChI=1S/C21H29N3O3S/c1-14(2)24-9-7-17(8-10-24)27-19-11-16(5-6-18(19)26-4)21(25)22-12-20-23-15(3)13-28-20/h5-6,11,13-14,17H,7-10,12H2,1-4H3,(H,22,25)	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.02E+3	n/a	n/a	n/a	n/a	n/a	n/a
Vanderbilt University Medical Center Curated by ChEMBL					Assay Description Inhibition of human CHT Leu530Ala and Val531Ala mutant expressed in HEK293 cells assessed as remaining transporter activity in presence of 10 uM [3H]...				Bioorg Med Chem Lett 25: 1757-60 (2015) Article DOI: 10.1016/j.bmcl.2015.02.058 BindingDB Entry DOI: 10.7270/Q24J0GTX
					More data for this Ligand-Target Pair
High affinity choline transporter 1 (Homo sapiens (Human))	BDBM50067208 (CHEMBL3303292) Show SMILES COc1ccc(cc1OC1CCCN(C)C1)C(=O)NCc1cc(no1)C(C)C Show InChI InChI=1S/C21H29N3O4/c1-14(2)18-11-17(28-23-18)12-22-21(25)15-7-8-19(26-4)20(10-15)27-16-6-5-9-24(3)13-16/h7-8,10-11,14,16H,5-6,9,12-13H2,1-4H3,(H,22,25)	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.25E+3	n/a	n/a	n/a	n/a	n/a	n/a
Vanderbilt University Medical Center Curated by ChEMBL					Assay Description Inhibition of human CHT Leu530Ala and Val531Ala mutant expressed in HEK293 cells assessed as remaining transporter activity in presence of 100 nM [3H...				Bioorg Med Chem Lett 25: 1757-60 (2015) Article DOI: 10.1016/j.bmcl.2015.02.058 BindingDB Entry DOI: 10.7270/Q24J0GTX
					More data for this Ligand-Target Pair
High affinity choline transporter 1 (Homo sapiens (Human))	BDBM87569 (MLS000733239 | N-(1-phenylethyl)-4-[1-(pyridin-2-y...) Show SMILES CC(NC(=O)c1ccc(OC2CCN(Cc3ccccn3)CC2)cc1)c1ccccc1 Show InChI InChI=1S/C26H29N3O2/c1-20(21-7-3-2-4-8-21)28-26(30)22-10-12-24(13-11-22)31-25-14-17-29(18-15-25)19-23-9-5-6-16-27-23/h2-13,16,20,25H,14-15,17-19H2,1H3,(H,28,30)	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.26E+3	n/a	n/a	n/a	n/a	n/a	n/a
Vanderbilt University Medical Center Curated by ChEMBL					Assay Description Inhibition of human CHT Leu530Ala and Val531Ala mutant expressed in HEK293 cells by membrane depolarization assay				Bioorg Med Chem Lett 25: 1757-60 (2015) Article DOI: 10.1016/j.bmcl.2015.02.058 BindingDB Entry DOI: 10.7270/Q24J0GTX
					More data for this Ligand-Target Pair
High affinity choline transporter 1 (Homo sapiens (Human))	BDBM50067205 (CHEMBL3183447) Show SMILES COc1ccc(cc1OC1CCN(CC1)C(C)C)C(=O)NCCN1CCCC1 Show InChI InChI=1S/C22H35N3O3/c1-17(2)25-13-8-19(9-14-25)28-21-16-18(6-7-20(21)27-3)22(26)23-10-15-24-11-4-5-12-24/h6-7,16-17,19H,4-5,8-15H2,1-3H3,(H,23,26)	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.56E+3	n/a	n/a	n/a	n/a	n/a	n/a
Vanderbilt University Medical Center Curated by ChEMBL					Assay Description Inhibition of human CHT Leu530Ala and Val531Ala mutant expressed in HEK293 cells assessed as remaining transporter activity in presence of 10 uM [3H]...				Bioorg Med Chem Lett 25: 1757-60 (2015) Article DOI: 10.1016/j.bmcl.2015.02.058 BindingDB Entry DOI: 10.7270/Q24J0GTX
					More data for this Ligand-Target Pair
High affinity choline transporter 1 (Homo sapiens (Human))	BDBM50067203 (CHEMBL3182315) Show SMILES CCn1nc(C)c(CNC(=O)c2ccc(OC)c(OC3CCN(CC3)C(C)C)c2)c1C Show InChI InChI=1S/C24H36N4O3/c1-7-28-18(5)21(17(4)26-28)15-25-24(29)19-8-9-22(30-6)23(14-19)31-20-10-12-27(13-11-20)16(2)3/h8-9,14,16,20H,7,10-13,15H2,1-6H3,(H,25,29)	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.58E+3	n/a	n/a	n/a	n/a	n/a	n/a
Vanderbilt University Medical Center Curated by ChEMBL					Assay Description Inhibition of human CHT Leu530Ala and Val531Ala mutant expressed in HEK293 cells assessed as remaining transporter activity in presence of 100 nM [3H...				Bioorg Med Chem Lett 25: 1757-60 (2015) Article DOI: 10.1016/j.bmcl.2015.02.058 BindingDB Entry DOI: 10.7270/Q24J0GTX
					More data for this Ligand-Target Pair
High affinity choline transporter 1 (Homo sapiens (Human))	BDBM50067200 (CHEMBL3187348) Show SMILES COc1ccc(cc1OC1CCN(CC1)C(C)C)C(=O)NCc1csc(C)n1 Show InChI InChI=1S/C21H29N3O3S/c1-14(2)24-9-7-18(8-10-24)27-20-11-16(5-6-19(20)26-4)21(25)22-12-17-13-28-15(3)23-17/h5-6,11,13-14,18H,7-10,12H2,1-4H3,(H,22,25)	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.64E+3	n/a	n/a	n/a	n/a	n/a	n/a
Vanderbilt University Medical Center Curated by ChEMBL					Assay Description Inhibition of human CHT Leu530Ala and Val531Ala mutant expressed in HEK293 cells assessed as remaining transporter activity in presence of 10 uM [3H]...				Bioorg Med Chem Lett 25: 1757-60 (2015) Article DOI: 10.1016/j.bmcl.2015.02.058 BindingDB Entry DOI: 10.7270/Q24J0GTX
					More data for this Ligand-Target Pair
High affinity choline transporter 1 (Homo sapiens (Human))	BDBM50067206 (CHEMBL3188567) Show SMILES COc1ccc(cc1OC1CCN(CC1)C(C)C)C(=O)NC(C)Cc1ccccn1 Show InChI InChI=1S/C24H33N3O3/c1-17(2)27-13-10-21(11-14-27)30-23-16-19(8-9-22(23)29-4)24(28)26-18(3)15-20-7-5-6-12-25-20/h5-9,12,16-18,21H,10-11,13-15H2,1-4H3,(H,26,28)	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.73E+3	n/a	n/a	n/a	n/a	n/a	n/a
Vanderbilt University Medical Center Curated by ChEMBL					Assay Description Inhibition of human CHT Leu530Ala and Val531Ala mutant expressed in HEK293 cells assessed as remaining transporter activity in presence of 10 uM [3H]...				Bioorg Med Chem Lett 25: 1757-60 (2015) Article DOI: 10.1016/j.bmcl.2015.02.058 BindingDB Entry DOI: 10.7270/Q24J0GTX
					More data for this Ligand-Target Pair
High affinity choline transporter 1 (Homo sapiens (Human))	BDBM50067210 (CHEMBL3303803) Show SMILES COc1ccc(cc1OCCN1CCOCC1)C(=O)NCc1cc(no1)C(C)C Show InChI InChI=1S/C21H29N3O5/c1-15(2)18-13-17(29-23-18)14-22-21(25)16-4-5-19(26-3)20(12-16)28-11-8-24-6-9-27-10-7-24/h4-5,12-13,15H,6-11,14H2,1-3H3,(H,22,25)	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.77E+3	n/a	n/a	n/a	n/a	n/a	n/a
Vanderbilt University Medical Center Curated by ChEMBL					Assay Description Inhibition of human CHT Leu530Ala and Val531Ala mutant expressed in HEK293 cells assessed as remaining transporter activity in presence of 10 uM [3H]...				Bioorg Med Chem Lett 25: 1757-60 (2015) Article DOI: 10.1016/j.bmcl.2015.02.058 BindingDB Entry DOI: 10.7270/Q24J0GTX
					More data for this Ligand-Target Pair
High affinity choline transporter 1 (Homo sapiens (Human))	BDBM50067204 (CHEMBL3183383) Show SMILES CCn1cc(CNC(=O)c2ccc(OC)c(OC3CCN(CC3)C(C)C)c2)cn1 Show InChI InChI=1S/C22H32N4O3/c1-5-26-15-17(14-24-26)13-23-22(27)18-6-7-20(28-4)21(12-18)29-19-8-10-25(11-9-19)16(2)3/h6-7,12,14-16,19H,5,8-11,13H2,1-4H3,(H,23,27)	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.85E+3	n/a	n/a	n/a	n/a	n/a	n/a
Vanderbilt University Medical Center Curated by ChEMBL					Assay Description Inhibition of human CHT Leu530Ala and Val531Ala mutant expressed in HEK293 cells assessed as remaining transporter activity in presence of 10 uM [3H]...				Bioorg Med Chem Lett 25: 1757-60 (2015) Article DOI: 10.1016/j.bmcl.2015.02.058 BindingDB Entry DOI: 10.7270/Q24J0GTX
					More data for this Ligand-Target Pair
High affinity choline transporter 1 (Homo sapiens (Human))	BDBM50067205 (CHEMBL3183447) Show SMILES COc1ccc(cc1OC1CCN(CC1)C(C)C)C(=O)NCCN1CCCC1 Show InChI InChI=1S/C22H35N3O3/c1-17(2)25-13-8-19(9-14-25)28-21-16-18(6-7-20(21)27-3)22(26)23-10-15-24-11-4-5-12-24/h6-7,16-17,19H,4-5,8-15H2,1-3H3,(H,23,26)	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.13E+3	n/a	n/a	n/a	n/a	n/a	n/a
Vanderbilt University Medical Center Curated by ChEMBL					Assay Description Inhibition of human CHT Leu530Ala and Val531Ala mutant expressed in HEK293 cells assessed as remaining transporter activity in presence of 100 nM [3H...				Bioorg Med Chem Lett 25: 1757-60 (2015) Article DOI: 10.1016/j.bmcl.2015.02.058 BindingDB Entry DOI: 10.7270/Q24J0GTX
					More data for this Ligand-Target Pair
High affinity choline transporter 1 (Homo sapiens (Human))	BDBM50067201 (CHEMBL3186365) Show SMILES COc1ccc(cc1OC1CCN(CC1)C(C)C)C(=O)NCc1cc(C)n(C)n1 Show InChI InChI=1S/C22H32N4O3/c1-15(2)26-10-8-19(9-11-26)29-21-13-17(6-7-20(21)28-5)22(27)23-14-18-12-16(3)25(4)24-18/h6-7,12-13,15,19H,8-11,14H2,1-5H3,(H,23,27)	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.51E+3	n/a	n/a	n/a	n/a	n/a	n/a
Vanderbilt University Medical Center Curated by ChEMBL					Assay Description Inhibition of human CHT Leu530Ala and Val531Ala mutant expressed in HEK293 cells assessed as remaining transporter activity in presence of 10 uM [3H]...				Bioorg Med Chem Lett 25: 1757-60 (2015) Article DOI: 10.1016/j.bmcl.2015.02.058 BindingDB Entry DOI: 10.7270/Q24J0GTX
					More data for this Ligand-Target Pair
High affinity choline transporter 1 (Homo sapiens (Human))	BDBM87574 (MLS001082585 | N-[2-(1-cyclohexenyl)ethyl]-4-metho...) Show SMILES COc1ccc(cc1OC1CCN(CC1)C(C)C)C(=O)NCCC1=CCCCC1 |t:25| Show InChI InChI=1S/C24H36N2O3/c1-18(2)26-15-12-21(13-16-26)29-23-17-20(9-10-22(23)28-3)24(27)25-14-11-19-7-5-4-6-8-19/h7,9-10,17-18,21H,4-6,8,11-16H2,1-3H3,(H,25,27)	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.16E+3	n/a	n/a	n/a	n/a	n/a	n/a
Vanderbilt University Medical Center Curated by ChEMBL					Assay Description Inhibition of human CHT Leu530Ala and Val531Ala mutant expressed in HEK293 cells by membrane depolarization assay				Bioorg Med Chem Lett 25: 1757-60 (2015) Article DOI: 10.1016/j.bmcl.2015.02.058 BindingDB Entry DOI: 10.7270/Q24J0GTX
					More data for this Ligand-Target Pair
High affinity choline transporter 1 (Homo sapiens (Human))	BDBM87572 (MLS001122453 | N-(2,3-dihydro-1H-inden-1-yl)-4-met...) Show SMILES COc1ccc(cc1OC1CCN(CC1)C(C)C)C(=O)NC1CCc2ccccc12 Show InChI InChI=1S/C25H32N2O3/c1-17(2)27-14-12-20(13-15-27)30-24-16-19(9-11-23(24)29-3)25(28)26-22-10-8-18-6-4-5-7-21(18)22/h4-7,9,11,16-17,20,22H,8,10,12-15H2,1-3H3,(H,26,28)	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.36E+3	n/a	n/a	n/a	n/a	n/a	n/a
Vanderbilt University Medical Center Curated by ChEMBL					Assay Description Inhibition of human CHT Leu530Ala and Val531Ala mutant expressed in HEK293 cells by membrane depolarization assay				Bioorg Med Chem Lett 25: 1757-60 (2015) Article DOI: 10.1016/j.bmcl.2015.02.058 BindingDB Entry DOI: 10.7270/Q24J0GTX
					More data for this Ligand-Target Pair
High affinity choline transporter 1 (Homo sapiens (Human))	BDBM50067199 (CHEMBL3187862) Show SMILES COc1ccc(cc1OC1CCN(CC1)C(C)C)C(=O)NCc1nc(C)cs1 Show InChI InChI=1S/C21H29N3O3S/c1-14(2)24-9-7-17(8-10-24)27-19-11-16(5-6-18(19)26-4)21(25)22-12-20-23-15(3)13-28-20/h5-6,11,13-14,17H,7-10,12H2,1-4H3,(H,22,25)	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.48E+3	n/a	n/a	n/a	n/a	n/a	n/a
Vanderbilt University Medical Center Curated by ChEMBL					Assay Description Inhibition of human CHT Leu530Ala and Val531Ala mutant expressed in HEK293 cells assessed as remaining transporter activity in presence of 100 nM [3H...				Bioorg Med Chem Lett 25: 1757-60 (2015) Article DOI: 10.1016/j.bmcl.2015.02.058 BindingDB Entry DOI: 10.7270/Q24J0GTX
					More data for this Ligand-Target Pair
High affinity choline transporter 1 (Homo sapiens (Human))	BDBM50067206 (CHEMBL3188567) Show SMILES COc1ccc(cc1OC1CCN(CC1)C(C)C)C(=O)NC(C)Cc1ccccn1 Show InChI InChI=1S/C24H33N3O3/c1-17(2)27-13-10-21(11-14-27)30-23-16-19(8-9-22(23)29-4)24(28)26-18(3)15-20-7-5-6-12-25-20/h5-9,12,16-18,21H,10-11,13-15H2,1-4H3,(H,26,28)	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4.12E+3	n/a	n/a	n/a	n/a	n/a	n/a
Vanderbilt University Medical Center Curated by ChEMBL					Assay Description Inhibition of human CHT Leu530Ala and Val531Ala mutant expressed in HEK293 cells assessed as remaining transporter activity in presence of 100 nM [3H...				Bioorg Med Chem Lett 25: 1757-60 (2015) Article DOI: 10.1016/j.bmcl.2015.02.058 BindingDB Entry DOI: 10.7270/Q24J0GTX
					More data for this Ligand-Target Pair
High affinity choline transporter 1 (Homo sapiens (Human))	BDBM87578 (MLS001101393 | N-(2-phenylethyl)-3-(1-propylpiperi...) Show SMILES CCCN1CCC(CC1)Oc1cccc(c1)C(=O)NCCc1ccccc1 Show InChI InChI=1S/C23H30N2O2/c1-2-15-25-16-12-21(13-17-25)27-22-10-6-9-20(18-22)23(26)24-14-11-19-7-4-3-5-8-19/h3-10,18,21H,2,11-17H2,1H3,(H,24,26)	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4.22E+3	n/a	n/a	n/a	n/a	n/a	n/a
Vanderbilt University Medical Center Curated by ChEMBL					Assay Description Inhibition of human CHT Leu530Ala and Val531Ala mutant expressed in HEK293 cells by membrane depolarization assay				Bioorg Med Chem Lett 25: 1757-60 (2015) Article DOI: 10.1016/j.bmcl.2015.02.058 BindingDB Entry DOI: 10.7270/Q24J0GTX
					More data for this Ligand-Target Pair
High affinity choline transporter 1 (Homo sapiens (Human))	BDBM87577 (3-[(1-isopropyl-4-piperidyl)oxy]-4-methoxy-N-(1-me...) Show SMILES COc1ccc(cc1OC1CCN(CC1)C(C)C)C(=O)NC(C)Cc1cnccn1 Show InChI InChI=1S/C23H32N4O3/c1-16(2)27-11-7-20(8-12-27)30-22-14-18(5-6-21(22)29-4)23(28)26-17(3)13-19-15-24-9-10-25-19/h5-6,9-10,14-17,20H,7-8,11-13H2,1-4H3,(H,26,28)	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4.47E+3	n/a	n/a	n/a	n/a	n/a	n/a
Vanderbilt University Medical Center Curated by ChEMBL					Assay Description Inhibition of human CHT Leu530Ala and Val531Ala mutant expressed in HEK293 cells by membrane depolarization assay				Bioorg Med Chem Lett 25: 1757-60 (2015) Article DOI: 10.1016/j.bmcl.2015.02.058 BindingDB Entry DOI: 10.7270/Q24J0GTX
					More data for this Ligand-Target Pair
High affinity choline transporter 1 (Homo sapiens (Human))	BDBM50067208 (CHEMBL3303292) Show SMILES COc1ccc(cc1OC1CCCN(C)C1)C(=O)NCc1cc(no1)C(C)C Show InChI InChI=1S/C21H29N3O4/c1-14(2)18-11-17(28-23-18)12-22-21(25)15-7-8-19(26-4)20(10-15)27-16-6-5-9-24(3)13-16/h7-8,10-11,14,16H,5-6,9,12-13H2,1-4H3,(H,22,25)	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4.54E+3	n/a	n/a	n/a	n/a	n/a	n/a
Vanderbilt University Medical Center Curated by ChEMBL					Assay Description Inhibition of human CHT Leu530Ala and Val531Ala mutant expressed in HEK293 cells assessed as remaining transporter activity in presence of 10 uM [3H]...				Bioorg Med Chem Lett 25: 1757-60 (2015) Article DOI: 10.1016/j.bmcl.2015.02.058 BindingDB Entry DOI: 10.7270/Q24J0GTX
					More data for this Ligand-Target Pair
High affinity choline transporter 1 (Homo sapiens (Human))	BDBM50067200 (CHEMBL3187348) Show SMILES COc1ccc(cc1OC1CCN(CC1)C(C)C)C(=O)NCc1csc(C)n1 Show InChI InChI=1S/C21H29N3O3S/c1-14(2)24-9-7-18(8-10-24)27-20-11-16(5-6-19(20)26-4)21(25)22-12-17-13-28-15(3)23-17/h5-6,11,13-14,18H,7-10,12H2,1-4H3,(H,22,25)	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4.93E+3	n/a	n/a	n/a	n/a	n/a	n/a
Vanderbilt University Medical Center Curated by ChEMBL					Assay Description Inhibition of human CHT Leu530Ala and Val531Ala mutant expressed in HEK293 cells assessed as remaining transporter activity in presence of 100 nM [3H...				Bioorg Med Chem Lett 25: 1757-60 (2015) Article DOI: 10.1016/j.bmcl.2015.02.058 BindingDB Entry DOI: 10.7270/Q24J0GTX
					More data for this Ligand-Target Pair
High affinity choline transporter 1 (Homo sapiens (Human))	BDBM50067210 (CHEMBL3303803) Show SMILES COc1ccc(cc1OCCN1CCOCC1)C(=O)NCc1cc(no1)C(C)C Show InChI InChI=1S/C21H29N3O5/c1-15(2)18-13-17(29-23-18)14-22-21(25)16-4-5-19(26-3)20(12-16)28-11-8-24-6-9-27-10-7-24/h4-5,12-13,15H,6-11,14H2,1-3H3,(H,22,25)	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	6.12E+3	n/a	n/a	n/a	n/a	n/a	n/a
Vanderbilt University Medical Center Curated by ChEMBL					Assay Description Inhibition of human CHT Leu530Ala and Val531Ala mutant expressed in HEK293 cells assessed as remaining transporter activity in presence of 100 nM [3H...				Bioorg Med Chem Lett 25: 1757-60 (2015) Article DOI: 10.1016/j.bmcl.2015.02.058 BindingDB Entry DOI: 10.7270/Q24J0GTX
					More data for this Ligand-Target Pair
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50067203 (CHEMBL3182315) Show SMILES CCn1nc(C)c(CNC(=O)c2ccc(OC)c(OC3CCN(CC3)C(C)C)c2)c1C Show InChI InChI=1S/C24H36N4O3/c1-7-28-18(5)21(17(4)26-28)15-25-24(29)19-8-9-22(30-6)23(14-19)31-20-10-12-27(13-11-20)16(2)3/h8-9,14,16,20H,7,10-13,15H2,1-6H3,(H,25,29)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	6.70E+3	n/a	n/a	n/a	n/a	n/a	n/a
Vanderbilt University Medical Center Curated by ChEMBL					Assay Description Inhibition of human CYP2D6				Bioorg Med Chem Lett 25: 1757-60 (2015) Article DOI: 10.1016/j.bmcl.2015.02.058 BindingDB Entry DOI: 10.7270/Q24J0GTX
					More data for this Ligand-Target Pair
High affinity choline transporter 1 (Homo sapiens (Human))	BDBM50067201 (CHEMBL3186365) Show SMILES COc1ccc(cc1OC1CCN(CC1)C(C)C)C(=O)NCc1cc(C)n(C)n1 Show InChI InChI=1S/C22H32N4O3/c1-15(2)26-10-8-19(9-11-26)29-21-13-17(6-7-20(21)28-5)22(27)23-14-18-12-16(3)25(4)24-18/h6-7,12-13,15,19H,8-11,14H2,1-5H3,(H,23,27)	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	8.09E+3	n/a	n/a	n/a	n/a	n/a	n/a
Vanderbilt University Medical Center Curated by ChEMBL					Assay Description Inhibition of human CHT Leu530Ala and Val531Ala mutant expressed in HEK293 cells assessed as remaining transporter activity in presence of 100 nM [3H...				Bioorg Med Chem Lett 25: 1757-60 (2015) Article DOI: 10.1016/j.bmcl.2015.02.058 BindingDB Entry DOI: 10.7270/Q24J0GTX
					More data for this Ligand-Target Pair
High affinity choline transporter 1 (Homo sapiens (Human))	BDBM50067204 (CHEMBL3183383) Show SMILES CCn1cc(CNC(=O)c2ccc(OC)c(OC3CCN(CC3)C(C)C)c2)cn1 Show InChI InChI=1S/C22H32N4O3/c1-5-26-15-17(14-24-26)13-23-22(27)18-6-7-20(28-4)21(12-18)29-19-8-10-25(11-9-19)16(2)3/h6-7,12,14-16,19H,5,8-11,13H2,1-4H3,(H,23,27)	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	9.27E+3	n/a	n/a	n/a	n/a	n/a	n/a
Vanderbilt University Medical Center Curated by ChEMBL					Assay Description Inhibition of human CHT Leu530Ala and Val531Ala mutant expressed in HEK293 cells assessed as remaining transporter activity in presence of 100 nM [3H...				Bioorg Med Chem Lett 25: 1757-60 (2015) Article DOI: 10.1016/j.bmcl.2015.02.058 BindingDB Entry DOI: 10.7270/Q24J0GTX
					More data for this Ligand-Target Pair
Cytochrome P450 1A2 (Homo sapiens (Human))	BDBM50067200 (CHEMBL3187348) Show SMILES COc1ccc(cc1OC1CCN(CC1)C(C)C)C(=O)NCc1csc(C)n1 Show InChI InChI=1S/C21H29N3O3S/c1-14(2)24-9-7-18(8-10-24)27-20-11-16(5-6-19(20)26-4)21(25)22-12-17-13-28-15(3)23-17/h5-6,11,13-14,18H,7-10,12H2,1-4H3,(H,22,25)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.03E+4	n/a	n/a	n/a	n/a	n/a	n/a
Vanderbilt University Medical Center Curated by ChEMBL					Assay Description Inhibition of human CYP1A2				Bioorg Med Chem Lett 25: 1757-60 (2015) Article DOI: 10.1016/j.bmcl.2015.02.058 BindingDB Entry DOI: 10.7270/Q24J0GTX
					More data for this Ligand-Target Pair
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50067206 (CHEMBL3188567) Show SMILES COc1ccc(cc1OC1CCN(CC1)C(C)C)C(=O)NC(C)Cc1ccccn1 Show InChI InChI=1S/C24H33N3O3/c1-17(2)27-13-10-21(11-14-27)30-23-16-19(8-9-22(23)29-4)24(28)26-18(3)15-20-7-5-6-12-25-20/h5-9,12,16-18,21H,10-11,13-15H2,1-4H3,(H,26,28)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.71E+4	n/a	n/a	n/a	n/a	n/a	n/a
Vanderbilt University Medical Center Curated by ChEMBL					Assay Description Inhibition of human CYP2D6				Bioorg Med Chem Lett 25: 1757-60 (2015) Article DOI: 10.1016/j.bmcl.2015.02.058 BindingDB Entry DOI: 10.7270/Q24J0GTX
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50067206 (CHEMBL3188567) Show SMILES COc1ccc(cc1OC1CCN(CC1)C(C)C)C(=O)NC(C)Cc1ccccn1 Show InChI InChI=1S/C24H33N3O3/c1-17(2)27-13-10-21(11-14-27)30-23-16-19(8-9-22(23)29-4)24(28)26-18(3)15-20-7-5-6-12-25-20/h5-9,12,16-18,21H,10-11,13-15H2,1-4H3,(H,26,28)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.82E+4	n/a	n/a	n/a	n/a	n/a	n/a
Vanderbilt University Medical Center Curated by ChEMBL					Assay Description Inhibition of human CYP3A4				Bioorg Med Chem Lett 25: 1757-60 (2015) Article DOI: 10.1016/j.bmcl.2015.02.058 BindingDB Entry DOI: 10.7270/Q24J0GTX
					More data for this Ligand-Target Pair
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50067202 (CHEMBL1872483) Show SMILES COc1ccc(cc1OC1CCN(CC1)C(C)C)C(=O)NCc1cc(no1)C(C)C Show InChI InChI=1S/C23H33N3O4/c1-15(2)20-13-19(30-25-20)14-24-23(27)17-6-7-21(28-5)22(12-17)29-18-8-10-26(11-9-18)16(3)4/h6-7,12-13,15-16,18H,8-11,14H2,1-5H3,(H,24,27)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>3.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Vanderbilt University Medical Center Curated by ChEMBL					Assay Description Inhibition of human CYP2D6				Bioorg Med Chem Lett 25: 1757-60 (2015) Article DOI: 10.1016/j.bmcl.2015.02.058 BindingDB Entry DOI: 10.7270/Q24J0GTX
					More data for this Ligand-Target Pair
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50067207 (CHEMBL3304438) Show SMILES COc1ccc(cc1OC1CCN(C)CC1)C(=O)NCc1cc(no1)C(C)C Show InChI InChI=1S/C21H29N3O4/c1-14(2)18-12-17(28-23-18)13-22-21(25)15-5-6-19(26-4)20(11-15)27-16-7-9-24(3)10-8-16/h5-6,11-12,14,16H,7-10,13H2,1-4H3,(H,22,25)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>3.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Vanderbilt University Medical Center Curated by ChEMBL					Assay Description Inhibition of human CYP2D6				Bioorg Med Chem Lett 25: 1757-60 (2015) Article DOI: 10.1016/j.bmcl.2015.02.058 BindingDB Entry DOI: 10.7270/Q24J0GTX
					More data for this Ligand-Target Pair
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50067209 (CHEMBL3303792) Show SMILES COc1ccc(cc1OCCN1CCCCC1)C(=O)NCc1cc(no1)C(C)C Show InChI InChI=1S/C22H31N3O4/c1-16(2)19-14-18(29-24-19)15-23-22(26)17-7-8-20(27-3)21(13-17)28-12-11-25-9-5-4-6-10-25/h7-8,13-14,16H,4-6,9-12,15H2,1-3H3,(H,23,26)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>3.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Vanderbilt University Medical Center Curated by ChEMBL					Assay Description Inhibition of human CYP2D6				Bioorg Med Chem Lett 25: 1757-60 (2015) Article DOI: 10.1016/j.bmcl.2015.02.058 BindingDB Entry DOI: 10.7270/Q24J0GTX
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50067200 (CHEMBL3187348) Show SMILES COc1ccc(cc1OC1CCN(CC1)C(C)C)C(=O)NCc1csc(C)n1 Show InChI InChI=1S/C21H29N3O3S/c1-14(2)24-9-7-18(8-10-24)27-20-11-16(5-6-19(20)26-4)21(25)22-12-17-13-28-15(3)23-17/h5-6,11,13-14,18H,7-10,12H2,1-4H3,(H,22,25)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>3.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Vanderbilt University Medical Center Curated by ChEMBL					Assay Description Inhibition of human CYP3A4				Bioorg Med Chem Lett 25: 1757-60 (2015) Article DOI: 10.1016/j.bmcl.2015.02.058 BindingDB Entry DOI: 10.7270/Q24J0GTX
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50067202 (CHEMBL1872483) Show SMILES COc1ccc(cc1OC1CCN(CC1)C(C)C)C(=O)NCc1cc(no1)C(C)C Show InChI InChI=1S/C23H33N3O4/c1-15(2)20-13-19(30-25-20)14-24-23(27)17-6-7-21(28-5)22(12-17)29-18-8-10-26(11-9-18)16(3)4/h6-7,12-13,15-16,18H,8-11,14H2,1-5H3,(H,24,27)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>3.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Vanderbilt University Medical Center Curated by ChEMBL					Assay Description Inhibition of human CYP3A4				Bioorg Med Chem Lett 25: 1757-60 (2015) Article DOI: 10.1016/j.bmcl.2015.02.058 BindingDB Entry DOI: 10.7270/Q24J0GTX
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50067203 (CHEMBL3182315) Show SMILES CCn1nc(C)c(CNC(=O)c2ccc(OC)c(OC3CCN(CC3)C(C)C)c2)c1C Show InChI InChI=1S/C24H36N4O3/c1-7-28-18(5)21(17(4)26-28)15-25-24(29)19-8-9-22(30-6)23(14-19)31-20-10-12-27(13-11-20)16(2)3/h8-9,14,16,20H,7,10-13,15H2,1-6H3,(H,25,29)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>3.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Vanderbilt University Medical Center Curated by ChEMBL					Assay Description Inhibition of human CYP3A4				Bioorg Med Chem Lett 25: 1757-60 (2015) Article DOI: 10.1016/j.bmcl.2015.02.058 BindingDB Entry DOI: 10.7270/Q24J0GTX
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50067207 (CHEMBL3304438) Show SMILES COc1ccc(cc1OC1CCN(C)CC1)C(=O)NCc1cc(no1)C(C)C Show InChI InChI=1S/C21H29N3O4/c1-14(2)18-12-17(28-23-18)13-22-21(25)15-5-6-19(26-4)20(11-15)27-16-7-9-24(3)10-8-16/h5-6,11-12,14,16H,7-10,13H2,1-4H3,(H,22,25)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>3.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Vanderbilt University Medical Center Curated by ChEMBL					Assay Description Inhibition of human CYP3A4				Bioorg Med Chem Lett 25: 1757-60 (2015) Article DOI: 10.1016/j.bmcl.2015.02.058 BindingDB Entry DOI: 10.7270/Q24J0GTX
					More data for this Ligand-Target Pair
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50067200 (CHEMBL3187348) Show SMILES COc1ccc(cc1OC1CCN(CC1)C(C)C)C(=O)NCc1csc(C)n1 Show InChI InChI=1S/C21H29N3O3S/c1-14(2)24-9-7-18(8-10-24)27-20-11-16(5-6-19(20)26-4)21(25)22-12-17-13-28-15(3)23-17/h5-6,11,13-14,18H,7-10,12H2,1-4H3,(H,22,25)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>3.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Vanderbilt University Medical Center Curated by ChEMBL					Assay Description Inhibition of human CYP2D6				Bioorg Med Chem Lett 25: 1757-60 (2015) Article DOI: 10.1016/j.bmcl.2015.02.058 BindingDB Entry DOI: 10.7270/Q24J0GTX
					More data for this Ligand-Target Pair
Cytochrome P450 2C9 (Homo sapiens (Human))	BDBM50067209 (CHEMBL3303792) Show SMILES COc1ccc(cc1OCCN1CCCCC1)C(=O)NCc1cc(no1)C(C)C Show InChI InChI=1S/C22H31N3O4/c1-16(2)19-14-18(29-24-19)15-23-22(26)17-7-8-20(27-3)21(13-17)28-12-11-25-9-5-4-6-10-25/h7-8,13-14,16H,4-6,9-12,15H2,1-3H3,(H,23,26)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>3.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Vanderbilt University Medical Center Curated by ChEMBL					Assay Description Inhibition of human CYP2C9				Bioorg Med Chem Lett 25: 1757-60 (2015) Article DOI: 10.1016/j.bmcl.2015.02.058 BindingDB Entry DOI: 10.7270/Q24J0GTX
					More data for this Ligand-Target Pair
Cytochrome P450 2C9 (Homo sapiens (Human))	BDBM50067207 (CHEMBL3304438) Show SMILES COc1ccc(cc1OC1CCN(C)CC1)C(=O)NCc1cc(no1)C(C)C Show InChI InChI=1S/C21H29N3O4/c1-14(2)18-12-17(28-23-18)13-22-21(25)15-5-6-19(26-4)20(11-15)27-16-7-9-24(3)10-8-16/h5-6,11-12,14,16H,7-10,13H2,1-4H3,(H,22,25)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>3.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Vanderbilt University Medical Center Curated by ChEMBL					Assay Description Inhibition of human CYP2C9				Bioorg Med Chem Lett 25: 1757-60 (2015) Article DOI: 10.1016/j.bmcl.2015.02.058 BindingDB Entry DOI: 10.7270/Q24J0GTX
					More data for this Ligand-Target Pair
Cytochrome P450 2C9 (Homo sapiens (Human))	BDBM50067206 (CHEMBL3188567) Show SMILES COc1ccc(cc1OC1CCN(CC1)C(C)C)C(=O)NC(C)Cc1ccccn1 Show InChI InChI=1S/C24H33N3O3/c1-17(2)27-13-10-21(11-14-27)30-23-16-19(8-9-22(23)29-4)24(28)26-18(3)15-20-7-5-6-12-25-20/h5-9,12,16-18,21H,10-11,13-15H2,1-4H3,(H,26,28)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>3.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Vanderbilt University Medical Center Curated by ChEMBL					Assay Description Inhibition of human CYP2C9				Bioorg Med Chem Lett 25: 1757-60 (2015) Article DOI: 10.1016/j.bmcl.2015.02.058 BindingDB Entry DOI: 10.7270/Q24J0GTX
					More data for this Ligand-Target Pair
Cytochrome P450 2C9 (Homo sapiens (Human))	BDBM50067203 (CHEMBL3182315) Show SMILES CCn1nc(C)c(CNC(=O)c2ccc(OC)c(OC3CCN(CC3)C(C)C)c2)c1C Show InChI InChI=1S/C24H36N4O3/c1-7-28-18(5)21(17(4)26-28)15-25-24(29)19-8-9-22(30-6)23(14-19)31-20-10-12-27(13-11-20)16(2)3/h8-9,14,16,20H,7,10-13,15H2,1-6H3,(H,25,29)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>3.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Vanderbilt University Medical Center Curated by ChEMBL					Assay Description Inhibition of human CYP2C9				Bioorg Med Chem Lett 25: 1757-60 (2015) Article DOI: 10.1016/j.bmcl.2015.02.058 BindingDB Entry DOI: 10.7270/Q24J0GTX
					More data for this Ligand-Target Pair
Cytochrome P450 2C9 (Homo sapiens (Human))	BDBM50067200 (CHEMBL3187348) Show SMILES COc1ccc(cc1OC1CCN(CC1)C(C)C)C(=O)NCc1csc(C)n1 Show InChI InChI=1S/C21H29N3O3S/c1-14(2)24-9-7-18(8-10-24)27-20-11-16(5-6-19(20)26-4)21(25)22-12-17-13-28-15(3)23-17/h5-6,11,13-14,18H,7-10,12H2,1-4H3,(H,22,25)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>3.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Vanderbilt University Medical Center Curated by ChEMBL					Assay Description Inhibition of human CYP2C9				Bioorg Med Chem Lett 25: 1757-60 (2015) Article DOI: 10.1016/j.bmcl.2015.02.058 BindingDB Entry DOI: 10.7270/Q24J0GTX
					More data for this Ligand-Target Pair
Cytochrome P450 1A2 (Homo sapiens (Human))	BDBM50067209 (CHEMBL3303792) Show SMILES COc1ccc(cc1OCCN1CCCCC1)C(=O)NCc1cc(no1)C(C)C Show InChI InChI=1S/C22H31N3O4/c1-16(2)19-14-18(29-24-19)15-23-22(26)17-7-8-20(27-3)21(13-17)28-12-11-25-9-5-4-6-10-25/h7-8,13-14,16H,4-6,9-12,15H2,1-3H3,(H,23,26)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>3.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Vanderbilt University Medical Center Curated by ChEMBL					Assay Description Inhibition of human CYP1A2				Bioorg Med Chem Lett 25: 1757-60 (2015) Article DOI: 10.1016/j.bmcl.2015.02.058 BindingDB Entry DOI: 10.7270/Q24J0GTX
					More data for this Ligand-Target Pair
Cytochrome P450 1A2 (Homo sapiens (Human))	BDBM50067207 (CHEMBL3304438) Show SMILES COc1ccc(cc1OC1CCN(C)CC1)C(=O)NCc1cc(no1)C(C)C Show InChI InChI=1S/C21H29N3O4/c1-14(2)18-12-17(28-23-18)13-22-21(25)15-5-6-19(26-4)20(11-15)27-16-7-9-24(3)10-8-16/h5-6,11-12,14,16H,7-10,13H2,1-4H3,(H,22,25)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>3.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Vanderbilt University Medical Center Curated by ChEMBL					Assay Description Inhibition of human CYP1A2				Bioorg Med Chem Lett 25: 1757-60 (2015) Article DOI: 10.1016/j.bmcl.2015.02.058 BindingDB Entry DOI: 10.7270/Q24J0GTX
					More data for this Ligand-Target Pair

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