Compile Data Set for Download or QSAR

Found 54 hits with Last Name = 'mahadevaswamy' and Initial = 'j'   

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
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50499991 (CHEMBL3742347) Show SMILES [O-][N+](=O)c1cc(cc2[n+]([O-])c(sc12)C(=O)N1CCCCC1)C(F)(F)F Show InChI InChI=1S/C14H12F3N3O4S/c15-14(16,17)8-6-9-11(10(7-8)20(23)24)25-13(19(9)22)12(21)18-4-2-1-3-5-18/h6-7H,1-5H2	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.21E+3	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of human recombinant CYP2D6 by fluorescence assay				Bioorg Med Chem 23: 7694-710 (2015) Article DOI: 10.1016/j.bmc.2015.11.017 BindingDB Entry DOI: 10.7270/Q2PR800F
					More data for this Ligand-Target Pair
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50499992 (CHEMBL3739863) Show SMILES [O-][N+](=O)c1cc(cc2nc(sc12)C1=N[C@@H](CO1)C(=O)N1CCCC1)C(F)(F)F |r,t:14| Show InChI InChI=1S/C16H13F3N4O4S/c17-16(18,19)8-5-9-12(11(6-8)23(25)26)28-14(21-9)13-20-10(7-27-13)15(24)22-3-1-2-4-22/h5-6,10H,1-4,7H2/t10-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	3.40E+3	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of human recombinant CYP2D6 by fluorescence assay				Bioorg Med Chem 23: 7694-710 (2015) Article DOI: 10.1016/j.bmc.2015.11.017 BindingDB Entry DOI: 10.7270/Q2PR800F
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50499991 (CHEMBL3742347) Show SMILES [O-][N+](=O)c1cc(cc2[n+]([O-])c(sc12)C(=O)N1CCCCC1)C(F)(F)F Show InChI InChI=1S/C14H12F3N3O4S/c15-14(16,17)8-6-9-11(10(7-8)20(23)24)25-13(19(9)22)12(21)18-4-2-1-3-5-18/h6-7H,1-5H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	3.91E+3	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of human recombinant CYP3A4 by fluorescence assay				Bioorg Med Chem 23: 7694-710 (2015) Article DOI: 10.1016/j.bmc.2015.11.017 BindingDB Entry DOI: 10.7270/Q2PR800F
					More data for this Ligand-Target Pair
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50499993 (CHEMBL3742122) Show SMILES COCCN1CCN(CC1)C(=O)c1nc2cc(cc([N+]([O-])=O)c2s1)C(F)(F)F Show InChI InChI=1S/C16H17F3N4O4S/c1-27-7-6-21-2-4-22(5-3-21)15(24)14-20-11-8-10(16(17,18)19)9-12(23(25)26)13(11)28-14/h8-9H,2-7H2,1H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	5.24E+3	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of human recombinant CYP2D6 by fluorescence assay				Bioorg Med Chem 23: 7694-710 (2015) Article DOI: 10.1016/j.bmc.2015.11.017 BindingDB Entry DOI: 10.7270/Q2PR800F
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Homo sapiens (Human))	BDBM50019514 (CHEMBL3290772) Show SMILES Cn1ncc(C(=O)N2CCC(CC2)Nc2cc(=O)n(C)c3ccccc23)c1Cl Show InChI InChI=1S/C20H22ClN5O2/c1-24-17-6-4-3-5-14(17)16(11-18(24)27)23-13-7-9-26(10-8-13)20(28)15-12-22-25(2)19(15)21/h3-6,11-13,23H,7-10H2,1-2H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	8.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of adenosine A1 receptor (unknown origin)				J Med Chem 57: 5419-34 (2014) Article DOI: 10.1021/jm5005978 BindingDB Entry DOI: 10.7270/Q25Q4XNM
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Homo sapiens (Human))	BDBM50019516 (CHEMBL3291063) Show SMILES [H][C@]12CC[C@]([H])(C[C@@H](C1)Nc1n[nH]c3ccc(F)cc13)N2C(=O)c1cnn(C)c1Cl |r,TLB:21:20:2.3:7.6.8,9:7:20:2.3| Show InChI InChI=1S/C19H20ClFN6O/c1-26-17(20)15(9-22-26)19(28)27-12-3-4-13(27)8-11(7-12)23-18-14-6-10(21)2-5-16(14)24-25-18/h2,5-6,9,11-13H,3-4,7-8H2,1H3,(H2,23,24,25)/t11-,12+,13-	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	8.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of adenosine A1 receptor (unknown origin)				J Med Chem 57: 5419-34 (2014) Article DOI: 10.1021/jm5005978 BindingDB Entry DOI: 10.7270/Q25Q4XNM
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Homo sapiens (Human))	BDBM50019515 (CHEMBL3291062) Show SMILES [H][C@]12CC[C@]([H])(C[C@@H](C1)Nc1cc(=O)n(C)c3cc(F)c(F)cc13)N2C(=O)c1noc(C)c1C |r,TLB:25:24:6.7.8:2.3,9:7:24:2.3| Show InChI InChI=1S/C23H24F2N4O3/c1-11-12(2)32-27-22(11)23(31)29-14-4-5-15(29)7-13(6-14)26-19-10-21(30)28(3)20-9-18(25)17(24)8-16(19)20/h8-10,13-15,26H,4-7H2,1-3H3/t13-,14+,15-	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	8.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of adenosine A1 receptor (unknown origin)				J Med Chem 57: 5419-34 (2014) Article DOI: 10.1021/jm5005978 BindingDB Entry DOI: 10.7270/Q25Q4XNM
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Homo sapiens (Human))	BDBM50019519 (CHEMBL3291056) Show SMILES Cc1onc(C(=O)N2CCC(CC2)Nc2cc(=O)n(C)c3cc(F)c(F)cc23)c1C Show InChI InChI=1S/C21H22F2N4O3/c1-11-12(2)30-25-20(11)21(29)27-6-4-13(5-7-27)24-17-10-19(28)26(3)18-9-16(23)15(22)8-14(17)18/h8-10,13,24H,4-7H2,1-3H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	8.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of adenosine A1 receptor (unknown origin)				J Med Chem 57: 5419-34 (2014) Article DOI: 10.1021/jm5005978 BindingDB Entry DOI: 10.7270/Q25Q4XNM
					More data for this Ligand-Target Pair
Cytochrome P450 1A2 (Homo sapiens (Human))	BDBM50499994 (CHEMBL3741545) Show SMILES COCCN1CCN(CC1)C(=O)c1nc2cc(c(C)c([N+]([O-])=O)c2s1)C(F)(F)F Show InChI InChI=1S/C17H19F3N4O4S/c1-10-11(17(18,19)20)9-12-14(13(10)24(26)27)29-15(21-12)16(25)23-5-3-22(4-6-23)7-8-28-2/h9H,3-8H2,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	9.56E+3	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of human recombinant CYP1A2 by fluorescence assay				Bioorg Med Chem 23: 7694-710 (2015) Article DOI: 10.1016/j.bmc.2015.11.017 BindingDB Entry DOI: 10.7270/Q2PR800F
					More data for this Ligand-Target Pair
Cytochrome P450 2C9 (Homo sapiens (Human))	BDBM50499992 (CHEMBL3739863) Show SMILES [O-][N+](=O)c1cc(cc2nc(sc12)C1=N[C@@H](CO1)C(=O)N1CCCC1)C(F)(F)F |r,t:14| Show InChI InChI=1S/C16H13F3N4O4S/c17-16(18,19)8-5-9-12(11(6-8)23(25)26)28-14(21-9)13-20-10(7-27-13)15(24)22-3-1-2-4-22/h5-6,10H,1-4,7H2/t10-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.24E+4	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of human recombinant CYP2C9 by fluorescence assay				Bioorg Med Chem 23: 7694-710 (2015) Article DOI: 10.1016/j.bmc.2015.11.017 BindingDB Entry DOI: 10.7270/Q2PR800F
					More data for this Ligand-Target Pair
Cytochrome P450 1A2 (Homo sapiens (Human))	BDBM50499991 (CHEMBL3742347) Show SMILES [O-][N+](=O)c1cc(cc2[n+]([O-])c(sc12)C(=O)N1CCCCC1)C(F)(F)F Show InChI InChI=1S/C14H12F3N3O4S/c15-14(16,17)8-6-9-11(10(7-8)20(23)24)25-13(19(9)22)12(21)18-4-2-1-3-5-18/h6-7H,1-5H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.47E+4	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of human recombinant CYP1A2 by fluorescence assay				Bioorg Med Chem 23: 7694-710 (2015) Article DOI: 10.1016/j.bmc.2015.11.017 BindingDB Entry DOI: 10.7270/Q2PR800F
					More data for this Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM50019515 (CHEMBL3291062) Show SMILES [H][C@]12CC[C@]([H])(C[C@@H](C1)Nc1cc(=O)n(C)c3cc(F)c(F)cc13)N2C(=O)c1noc(C)c1C |r,TLB:25:24:6.7.8:2.3,9:7:24:2.3| Show InChI InChI=1S/C23H24F2N4O3/c1-11-12(2)32-27-22(11)23(31)29-14-4-5-15(29)7-13(6-14)26-19-10-21(30)28(3)20-9-18(25)17(24)8-16(19)20/h8-10,13-15,26H,4-7H2,1-3H3/t13-,14+,15-	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	1.60E+4	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of human ERG by medium-throughput electrophysiology				J Med Chem 57: 5419-34 (2014) Article DOI: 10.1021/jm5005978 BindingDB Entry DOI: 10.7270/Q25Q4XNM
					More data for this Ligand-Target Pair
Cytochrome P450 2C19 (Homo sapiens (Human))	BDBM50499991 (CHEMBL3742347) Show SMILES [O-][N+](=O)c1cc(cc2[n+]([O-])c(sc12)C(=O)N1CCCCC1)C(F)(F)F Show InChI InChI=1S/C14H12F3N3O4S/c15-14(16,17)8-6-9-11(10(7-8)20(23)24)25-13(19(9)22)12(21)18-4-2-1-3-5-18/h6-7H,1-5H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.77E+4	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of human recombinant CYP2C19 by fluorescence assay				Bioorg Med Chem 23: 7694-710 (2015) Article DOI: 10.1016/j.bmc.2015.11.017 BindingDB Entry DOI: 10.7270/Q2PR800F
					More data for this Ligand-Target Pair
Cytochrome P450 1A2 (Homo sapiens (Human))	BDBM50499993 (CHEMBL3742122) Show SMILES COCCN1CCN(CC1)C(=O)c1nc2cc(cc([N+]([O-])=O)c2s1)C(F)(F)F Show InChI InChI=1S/C16H17F3N4O4S/c1-27-7-6-21-2-4-22(5-3-21)15(24)14-20-11-8-10(16(17,18)19)9-12(23(25)26)13(11)28-14/h8-9H,2-7H2,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.79E+4	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of human recombinant CYP1A2 by fluorescence assay				Bioorg Med Chem 23: 7694-710 (2015) Article DOI: 10.1016/j.bmc.2015.11.017 BindingDB Entry DOI: 10.7270/Q2PR800F
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50499992 (CHEMBL3739863) Show SMILES [O-][N+](=O)c1cc(cc2nc(sc12)C1=N[C@@H](CO1)C(=O)N1CCCC1)C(F)(F)F |r,t:14| Show InChI InChI=1S/C16H13F3N4O4S/c17-16(18,19)8-5-9-12(11(6-8)23(25)26)28-14(21-9)13-20-10(7-27-13)15(24)22-3-1-2-4-22/h5-6,10H,1-4,7H2/t10-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.86E+4	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of human recombinant CYP3A4 by fluorescence assay				Bioorg Med Chem 23: 7694-710 (2015) Article DOI: 10.1016/j.bmc.2015.11.017 BindingDB Entry DOI: 10.7270/Q2PR800F
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50499993 (CHEMBL3742122) Show SMILES COCCN1CCN(CC1)C(=O)c1nc2cc(cc([N+]([O-])=O)c2s1)C(F)(F)F Show InChI InChI=1S/C16H17F3N4O4S/c1-27-7-6-21-2-4-22(5-3-21)15(24)14-20-11-8-10(16(17,18)19)9-12(23(25)26)13(11)28-14/h8-9H,2-7H2,1H3	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
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of human recombinant CYP3A4 by fluorescence assay				Bioorg Med Chem 23: 7694-710 (2015) Article DOI: 10.1016/j.bmc.2015.11.017 BindingDB Entry DOI: 10.7270/Q2PR800F
					More data for this Ligand-Target Pair
Mu-type opioid receptor (Homo sapiens (Human))	BDBM50019511 (CHEMBL3290766) Show SMILES Cn1ncc(C(=O)N2CCC(CC2)Nc2cc(=O)[nH]c3ccccc23)c1Cl Show InChI InChI=1S/C19H20ClN5O2/c1-24-18(20)14(11-21-24)19(27)25-8-6-12(7-9-25)22-16-10-17(26)23-15-5-3-2-4-13(15)16/h2-5,10-12H,6-9H2,1H3,(H2,22,23,26)	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.19E+4	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of mu opioid receptor (unknown origin)				J Med Chem 57: 5419-34 (2014) Article DOI: 10.1021/jm5005978 BindingDB Entry DOI: 10.7270/Q25Q4XNM
					More data for this Ligand-Target Pair
Cytochrome P450 2C9 (Homo sapiens (Human))	BDBM50499995 (CHEMBL3739831) Show SMILES Cc1c(cc2nc(sc2c1[N+]([O-])=O)C1=N[C@@H](CO1)C(=O)N1CCCC1)C(F)(F)F |r,t:15| Show InChI InChI=1S/C17H15F3N4O4S/c1-8-9(17(18,19)20)6-10-13(12(8)24(26)27)29-15(22-10)14-21-11(7-28-14)16(25)23-4-2-3-5-23/h6,11H,2-5,7H2,1H3/t11-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.21E+4	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of human recombinant CYP2C9 by fluorescence assay				Bioorg Med Chem 23: 7694-710 (2015) Article DOI: 10.1016/j.bmc.2015.11.017 BindingDB Entry DOI: 10.7270/Q2PR800F
					More data for this Ligand-Target Pair
Cytochrome P450 2C19 (Homo sapiens (Human))	BDBM50499992 (CHEMBL3739863) Show SMILES [O-][N+](=O)c1cc(cc2nc(sc12)C1=N[C@@H](CO1)C(=O)N1CCCC1)C(F)(F)F |r,t:14| Show InChI InChI=1S/C16H13F3N4O4S/c17-16(18,19)8-5-9-12(11(6-8)23(25)26)28-14(21-9)13-20-10(7-27-13)15(24)22-3-1-2-4-22/h5-6,10H,1-4,7H2/t10-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.42E+4	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of human recombinant CYP2C19 by fluorescence assay				Bioorg Med Chem 23: 7694-710 (2015) Article DOI: 10.1016/j.bmc.2015.11.017 BindingDB Entry DOI: 10.7270/Q2PR800F
					More data for this Ligand-Target Pair
Cytochrome P450 2C9 (Homo sapiens (Human))	BDBM50499991 (CHEMBL3742347) Show SMILES [O-][N+](=O)c1cc(cc2[n+]([O-])c(sc12)C(=O)N1CCCCC1)C(F)(F)F Show InChI InChI=1S/C14H12F3N3O4S/c15-14(16,17)8-6-9-11(10(7-8)20(23)24)25-13(19(9)22)12(21)18-4-2-1-3-5-18/h6-7H,1-5H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.66E+4	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of human recombinant CYP2C9 by fluorescence assay				Bioorg Med Chem 23: 7694-710 (2015) Article DOI: 10.1016/j.bmc.2015.11.017 BindingDB Entry DOI: 10.7270/Q2PR800F
					More data for this Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM50019654 (CHEMBL3109802) Show SMILES COc1ncnc(Cn2cc(C(=O)NCCO)c3ncc(C)cc23)c1C Show InChI InChI=1S/C18H21N5O3/c1-11-6-15-16(20-7-11)13(17(25)19-4-5-24)8-23(15)9-14-12(2)18(26-3)22-10-21-14/h6-8,10,24H,4-5,9H2,1-3H3,(H,19,25)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>3.30E+4	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of human ERG				ACS Med Chem Lett 10: 1480-1485 (2019) Article DOI: 10.1021/acsmedchemlett.9b00343 BindingDB Entry DOI: 10.7270/Q2T43XFK
					More data for this Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM50019516 (CHEMBL3291063) Show SMILES [H][C@]12CC[C@]([H])(C[C@@H](C1)Nc1n[nH]c3ccc(F)cc13)N2C(=O)c1cnn(C)c1Cl |r,TLB:21:20:2.3:7.6.8,9:7:20:2.3| Show InChI InChI=1S/C19H20ClFN6O/c1-26-17(20)15(9-22-26)19(28)27-12-3-4-13(27)8-11(7-12)23-18-14-6-10(21)2-5-16(14)24-25-18/h2,5-6,9,11-13H,3-4,7-8H2,1H3,(H2,23,24,25)/t11-,12+,13-	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	>3.30E+4	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of human ERG by medium-throughput electrophysiology				J Med Chem 57: 5419-34 (2014) Article DOI: 10.1021/jm5005978 BindingDB Entry DOI: 10.7270/Q25Q4XNM
					More data for this Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM50516044 (CHEMBL4515785) Show SMILES COc1cc(C(=O)NCCF)c2ncn(Cc3ncnc(N(C)C)c3C)c2c1 Show InChI InChI=1S/C19H23FN6O2/c1-12-15(22-10-23-18(12)25(2)3)9-26-11-24-17-14(19(27)21-6-5-20)7-13(28-4)8-16(17)26/h7-8,10-11H,5-6,9H2,1-4H3,(H,21,27)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>3.30E+4	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of human ERG				ACS Med Chem Lett 10: 1480-1485 (2019) Article DOI: 10.1021/acsmedchemlett.9b00343 BindingDB Entry DOI: 10.7270/Q2T43XFK
					More data for this Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM50019517 (CHEMBL3291065) Show SMILES [H][C@]12CC[C@]([H])(C[C@@H](C1)Nc1cc(=O)n(C)c3ncccc13)N2C(=O)c1cnn(C)c1Cl |r,TLB:23:22:2.3:7.6.8,9:7:22:2.3| Show InChI InChI=1S/C21H23ClN6O2/c1-26-18(29)10-17(15-4-3-7-23-20(15)26)25-12-8-13-5-6-14(9-12)28(13)21(30)16-11-24-27(2)19(16)22/h3-4,7,10-14,25H,5-6,8-9H2,1-2H3/t12-,13+,14-	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	>3.30E+4	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of human ERG by medium-throughput electrophysiology				J Med Chem 57: 5419-34 (2014) Article DOI: 10.1021/jm5005978 BindingDB Entry DOI: 10.7270/Q25Q4XNM
					More data for this Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM50516045 (CHEMBL4473847) Show SMILES COc1ncnc(Cn2cnc3c(cccc23)C(=O)NCCF)c1C Show InChI InChI=1S/C17H18FN5O2/c1-11-13(20-9-21-17(11)25-2)8-23-10-22-15-12(4-3-5-14(15)23)16(24)19-7-6-18/h3-5,9-10H,6-8H2,1-2H3,(H,19,24)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>3.30E+4	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of human ERG				ACS Med Chem Lett 10: 1480-1485 (2019) Article DOI: 10.1021/acsmedchemlett.9b00343 BindingDB Entry DOI: 10.7270/Q2T43XFK
					More data for this Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM50019518 (CHEMBL3291066) Show SMILES [H][C@]12CC[C@]([H])(C[C@@H](C1)Nc1cc(=O)n(C)c3nccnc13)N2C(=O)c1noc(C)c1C |r,TLB:23:22:6.7.8:2.3,9:7:22:2.3| Show InChI InChI=1S/C21H24N6O3/c1-11-12(2)30-25-18(11)21(29)27-14-4-5-15(27)9-13(8-14)24-16-10-17(28)26(3)20-19(16)22-6-7-23-20/h6-7,10,13-15,24H,4-5,8-9H2,1-3H3/t13-,14+,15-	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	>3.30E+4	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of human ERG by medium-throughput electrophysiology				J Med Chem 57: 5419-34 (2014) Article DOI: 10.1021/jm5005978 BindingDB Entry DOI: 10.7270/Q25Q4XNM
					More data for this Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM50019514 (CHEMBL3290772) Show SMILES Cn1ncc(C(=O)N2CCC(CC2)Nc2cc(=O)n(C)c3ccccc23)c1Cl Show InChI InChI=1S/C20H22ClN5O2/c1-24-17-6-4-3-5-14(17)16(11-18(24)27)23-13-7-9-26(10-8-13)20(28)15-12-22-25(2)19(15)21/h3-6,11-13,23H,7-10H2,1-2H3	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	>3.30E+4	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of human ERG by medium-throughput electrophysiology				J Med Chem 57: 5419-34 (2014) Article DOI: 10.1021/jm5005978 BindingDB Entry DOI: 10.7270/Q25Q4XNM
					More data for this Ligand-Target Pair
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50019654 (CHEMBL3109802) Show SMILES COc1ncnc(Cn2cc(C(=O)NCCO)c3ncc(C)cc23)c1C Show InChI InChI=1S/C18H21N5O3/c1-11-6-15-16(20-7-11)13(17(25)19-4-5-24)8-23(15)9-14-12(2)18(26-3)22-10-21-14/h6-8,10,24H,4-5,9H2,1-3H3,(H,19,25)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>5.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of CYP2D6 (unknown origin)				ACS Med Chem Lett 10: 1480-1485 (2019) Article DOI: 10.1021/acsmedchemlett.9b00343 BindingDB Entry DOI: 10.7270/Q2T43XFK
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50516045 (CHEMBL4473847) Show SMILES COc1ncnc(Cn2cnc3c(cccc23)C(=O)NCCF)c1C Show InChI InChI=1S/C17H18FN5O2/c1-11-13(20-9-21-17(11)25-2)8-23-10-22-15-12(4-3-5-14(15)23)16(24)19-7-6-18/h3-5,9-10H,6-8H2,1-2H3,(H,19,24)	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
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of CYP3A4 (unknown origin)				ACS Med Chem Lett 10: 1480-1485 (2019) Article DOI: 10.1021/acsmedchemlett.9b00343 BindingDB Entry DOI: 10.7270/Q2T43XFK
					More data for this Ligand-Target Pair
Cytochrome P450 1A2 (Homo sapiens (Human))	BDBM50516044 (CHEMBL4515785) Show SMILES COc1cc(C(=O)NCCF)c2ncn(Cc3ncnc(N(C)C)c3C)c2c1 Show InChI InChI=1S/C19H23FN6O2/c1-12-15(22-10-23-18(12)25(2)3)9-26-11-24-17-14(19(27)21-6-5-20)7-13(28-4)8-16(17)26/h7-8,10-11H,5-6,9H2,1-4H3,(H,21,27)	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
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of CYP1A2 (unknown origin)				ACS Med Chem Lett 10: 1480-1485 (2019) Article DOI: 10.1021/acsmedchemlett.9b00343 BindingDB Entry DOI: 10.7270/Q2T43XFK
					More data for this Ligand-Target Pair
Cytochrome P450 1A2 (Homo sapiens (Human))	BDBM50516045 (CHEMBL4473847) Show SMILES COc1ncnc(Cn2cnc3c(cccc23)C(=O)NCCF)c1C Show InChI InChI=1S/C17H18FN5O2/c1-11-13(20-9-21-17(11)25-2)8-23-10-22-15-12(4-3-5-14(15)23)16(24)19-7-6-18/h3-5,9-10H,6-8H2,1-2H3,(H,19,24)	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
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of CYP1A2 (unknown origin)				ACS Med Chem Lett 10: 1480-1485 (2019) Article DOI: 10.1021/acsmedchemlett.9b00343 BindingDB Entry DOI: 10.7270/Q2T43XFK
					More data for this Ligand-Target Pair
Cytochrome P450 2C9 (Homo sapiens (Human))	BDBM50516045 (CHEMBL4473847) Show SMILES COc1ncnc(Cn2cnc3c(cccc23)C(=O)NCCF)c1C Show InChI InChI=1S/C17H18FN5O2/c1-11-13(20-9-21-17(11)25-2)8-23-10-22-15-12(4-3-5-14(15)23)16(24)19-7-6-18/h3-5,9-10H,6-8H2,1-2H3,(H,19,24)	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
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of CYP2C9 (unknown origin)				ACS Med Chem Lett 10: 1480-1485 (2019) Article DOI: 10.1021/acsmedchemlett.9b00343 BindingDB Entry DOI: 10.7270/Q2T43XFK
					More data for this Ligand-Target Pair
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50516045 (CHEMBL4473847) Show SMILES COc1ncnc(Cn2cnc3c(cccc23)C(=O)NCCF)c1C Show InChI InChI=1S/C17H18FN5O2/c1-11-13(20-9-21-17(11)25-2)8-23-10-22-15-12(4-3-5-14(15)23)16(24)19-7-6-18/h3-5,9-10H,6-8H2,1-2H3,(H,19,24)	PDB UniProtKB/SwissProt 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
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of CYP2D6 (unknown origin)				ACS Med Chem Lett 10: 1480-1485 (2019) Article DOI: 10.1021/acsmedchemlett.9b00343 BindingDB Entry DOI: 10.7270/Q2T43XFK
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50516044 (CHEMBL4515785) Show SMILES COc1cc(C(=O)NCCF)c2ncn(Cc3ncnc(N(C)C)c3C)c2c1 Show InChI InChI=1S/C19H23FN6O2/c1-12-15(22-10-23-18(12)25(2)3)9-26-11-24-17-14(19(27)21-6-5-20)7-13(28-4)8-16(17)26/h7-8,10-11H,5-6,9H2,1-4H3,(H,21,27)	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
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of CYP3A4 (unknown origin)				ACS Med Chem Lett 10: 1480-1485 (2019) Article DOI: 10.1021/acsmedchemlett.9b00343 BindingDB Entry DOI: 10.7270/Q2T43XFK
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50019654 (CHEMBL3109802) Show SMILES COc1ncnc(Cn2cc(C(=O)NCCO)c3ncc(C)cc23)c1C Show InChI InChI=1S/C18H21N5O3/c1-11-6-15-16(20-7-11)13(17(25)19-4-5-24)8-23(15)9-14-12(2)18(26-3)22-10-21-14/h6-8,10,24H,4-5,9H2,1-3H3,(H,19,25)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>5.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of CYP3A4 (unknown origin)				ACS Med Chem Lett 10: 1480-1485 (2019) Article DOI: 10.1021/acsmedchemlett.9b00343 BindingDB Entry DOI: 10.7270/Q2T43XFK
					More data for this Ligand-Target Pair
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50516044 (CHEMBL4515785) Show SMILES COc1cc(C(=O)NCCF)c2ncn(Cc3ncnc(N(C)C)c3C)c2c1 Show InChI InChI=1S/C19H23FN6O2/c1-12-15(22-10-23-18(12)25(2)3)9-26-11-24-17-14(19(27)21-6-5-20)7-13(28-4)8-16(17)26/h7-8,10-11H,5-6,9H2,1-4H3,(H,21,27)	PDB UniProtKB/SwissProt 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
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of CYP2D6 (unknown origin)				ACS Med Chem Lett 10: 1480-1485 (2019) Article DOI: 10.1021/acsmedchemlett.9b00343 BindingDB Entry DOI: 10.7270/Q2T43XFK
					More data for this Ligand-Target Pair
Cytochrome P450 2C19 (Homo sapiens (Human))	BDBM50516044 (CHEMBL4515785) Show SMILES COc1cc(C(=O)NCCF)c2ncn(Cc3ncnc(N(C)C)c3C)c2c1 Show InChI InChI=1S/C19H23FN6O2/c1-12-15(22-10-23-18(12)25(2)3)9-26-11-24-17-14(19(27)21-6-5-20)7-13(28-4)8-16(17)26/h7-8,10-11H,5-6,9H2,1-4H3,(H,21,27)	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
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of CYP2C19 (unknown origin)				ACS Med Chem Lett 10: 1480-1485 (2019) Article DOI: 10.1021/acsmedchemlett.9b00343 BindingDB Entry DOI: 10.7270/Q2T43XFK
					More data for this Ligand-Target Pair
Cytochrome P450 2C19 (Homo sapiens (Human))	BDBM50516045 (CHEMBL4473847) Show SMILES COc1ncnc(Cn2cnc3c(cccc23)C(=O)NCCF)c1C Show InChI InChI=1S/C17H18FN5O2/c1-11-13(20-9-21-17(11)25-2)8-23-10-22-15-12(4-3-5-14(15)23)16(24)19-7-6-18/h3-5,9-10H,6-8H2,1-2H3,(H,19,24)	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
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of CYP2C19 (unknown origin)				ACS Med Chem Lett 10: 1480-1485 (2019) Article DOI: 10.1021/acsmedchemlett.9b00343 BindingDB Entry DOI: 10.7270/Q2T43XFK
					More data for this Ligand-Target Pair
Cytochrome P450 2C19 (Homo sapiens (Human))	BDBM50019654 (CHEMBL3109802) Show SMILES COc1ncnc(Cn2cc(C(=O)NCCO)c3ncc(C)cc23)c1C Show InChI InChI=1S/C18H21N5O3/c1-11-6-15-16(20-7-11)13(17(25)19-4-5-24)8-23(15)9-14-12(2)18(26-3)22-10-21-14/h6-8,10,24H,4-5,9H2,1-3H3,(H,19,25)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>5.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of CYP2C19 (unknown origin)				ACS Med Chem Lett 10: 1480-1485 (2019) Article DOI: 10.1021/acsmedchemlett.9b00343 BindingDB Entry DOI: 10.7270/Q2T43XFK
					More data for this Ligand-Target Pair
Cytochrome P450 2C9 (Homo sapiens (Human))	BDBM50516044 (CHEMBL4515785) Show SMILES COc1cc(C(=O)NCCF)c2ncn(Cc3ncnc(N(C)C)c3C)c2c1 Show InChI InChI=1S/C19H23FN6O2/c1-12-15(22-10-23-18(12)25(2)3)9-26-11-24-17-14(19(27)21-6-5-20)7-13(28-4)8-16(17)26/h7-8,10-11H,5-6,9H2,1-4H3,(H,21,27)	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
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of CYP2C9 (unknown origin)				ACS Med Chem Lett 10: 1480-1485 (2019) Article DOI: 10.1021/acsmedchemlett.9b00343 BindingDB Entry DOI: 10.7270/Q2T43XFK
					More data for this Ligand-Target Pair
Cytochrome P450 1A2 (Homo sapiens (Human))	BDBM50019654 (CHEMBL3109802) Show SMILES COc1ncnc(Cn2cc(C(=O)NCCO)c3ncc(C)cc23)c1C Show InChI InChI=1S/C18H21N5O3/c1-11-6-15-16(20-7-11)13(17(25)19-4-5-24)8-23(15)9-14-12(2)18(26-3)22-10-21-14/h6-8,10,24H,4-5,9H2,1-3H3,(H,19,25)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>5.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of CYP1A2 (unknown origin)				ACS Med Chem Lett 10: 1480-1485 (2019) Article DOI: 10.1021/acsmedchemlett.9b00343 BindingDB Entry DOI: 10.7270/Q2T43XFK
					More data for this Ligand-Target Pair
Cytochrome P450 2C9 (Homo sapiens (Human))	BDBM50019654 (CHEMBL3109802) Show SMILES COc1ncnc(Cn2cc(C(=O)NCCO)c3ncc(C)cc23)c1C Show InChI InChI=1S/C18H21N5O3/c1-11-6-15-16(20-7-11)13(17(25)19-4-5-24)8-23(15)9-14-12(2)18(26-3)22-10-21-14/h6-8,10,24H,4-5,9H2,1-3H3,(H,19,25)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>5.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of CYP2C9 (unknown origin)				ACS Med Chem Lett 10: 1480-1485 (2019) Article DOI: 10.1021/acsmedchemlett.9b00343 BindingDB Entry DOI: 10.7270/Q2T43XFK
					More data for this Ligand-Target Pair
Cytochrome P450 1A2 (Homo sapiens (Human))	BDBM50499992 (CHEMBL3739863) Show SMILES [O-][N+](=O)c1cc(cc2nc(sc12)C1=N[C@@H](CO1)C(=O)N1CCCC1)C(F)(F)F |r,t:14| Show InChI InChI=1S/C16H13F3N4O4S/c17-16(18,19)8-5-9-12(11(6-8)23(25)26)28-14(21-9)13-20-10(7-27-13)15(24)22-3-1-2-4-22/h5-6,10H,1-4,7H2/t10-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	5.31E+4	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of human recombinant CYP1A2 by fluorescence assay				Bioorg Med Chem 23: 7694-710 (2015) Article DOI: 10.1016/j.bmc.2015.11.017 BindingDB Entry DOI: 10.7270/Q2PR800F
					More data for this Ligand-Target Pair
Cytochrome P450 2C19 (Homo sapiens (Human))	BDBM50499993 (CHEMBL3742122) Show SMILES COCCN1CCN(CC1)C(=O)c1nc2cc(cc([N+]([O-])=O)c2s1)C(F)(F)F Show InChI InChI=1S/C16H17F3N4O4S/c1-27-7-6-21-2-4-22(5-3-21)15(24)14-20-11-8-10(16(17,18)19)9-12(23(25)26)13(11)28-14/h8-9H,2-7H2,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	5.59E+4	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of human recombinant CYP2C19 by fluorescence assay				Bioorg Med Chem 23: 7694-710 (2015) Article DOI: 10.1016/j.bmc.2015.11.017 BindingDB Entry DOI: 10.7270/Q2PR800F
					More data for this Ligand-Target Pair
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50499994 (CHEMBL3741545) Show SMILES COCCN1CCN(CC1)C(=O)c1nc2cc(c(C)c([N+]([O-])=O)c2s1)C(F)(F)F Show InChI InChI=1S/C17H19F3N4O4S/c1-10-11(17(18,19)20)9-12-14(13(10)24(26)27)29-15(21-12)16(25)23-5-3-22(4-6-23)7-8-28-2/h9H,3-8H2,1-2H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	5.86E+4	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of human recombinant CYP2D6 by fluorescence assay				Bioorg Med Chem 23: 7694-710 (2015) Article DOI: 10.1016/j.bmc.2015.11.017 BindingDB Entry DOI: 10.7270/Q2PR800F
					More data for this Ligand-Target Pair
Cytochrome P450 2C19 (Homo sapiens (Human))	BDBM50499994 (CHEMBL3741545) Show SMILES COCCN1CCN(CC1)C(=O)c1nc2cc(c(C)c([N+]([O-])=O)c2s1)C(F)(F)F Show InChI InChI=1S/C17H19F3N4O4S/c1-10-11(17(18,19)20)9-12-14(13(10)24(26)27)29-15(21-12)16(25)23-5-3-22(4-6-23)7-8-28-2/h9H,3-8H2,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	6.49E+4	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of human recombinant CYP2C19 by fluorescence assay				Bioorg Med Chem 23: 7694-710 (2015) Article DOI: 10.1016/j.bmc.2015.11.017 BindingDB Entry DOI: 10.7270/Q2PR800F
					More data for this Ligand-Target Pair
Cytochrome P450 2C19 (Homo sapiens (Human))	BDBM50499995 (CHEMBL3739831) Show SMILES Cc1c(cc2nc(sc2c1[N+]([O-])=O)C1=N[C@@H](CO1)C(=O)N1CCCC1)C(F)(F)F |r,t:15| Show InChI InChI=1S/C17H15F3N4O4S/c1-8-9(17(18,19)20)6-10-13(12(8)24(26)27)29-15(22-10)14-21-11(7-28-14)16(25)23-4-2-3-5-23/h6,11H,2-5,7H2,1H3/t11-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	7.35E+4	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of human recombinant CYP2C19 by fluorescence assay				Bioorg Med Chem 23: 7694-710 (2015) Article DOI: 10.1016/j.bmc.2015.11.017 BindingDB Entry DOI: 10.7270/Q2PR800F
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50499994 (CHEMBL3741545) Show SMILES COCCN1CCN(CC1)C(=O)c1nc2cc(c(C)c([N+]([O-])=O)c2s1)C(F)(F)F Show InChI InChI=1S/C17H19F3N4O4S/c1-10-11(17(18,19)20)9-12-14(13(10)24(26)27)29-15(21-12)16(25)23-5-3-22(4-6-23)7-8-28-2/h9H,3-8H2,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	9.50E+4	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of human recombinant CYP3A4 by fluorescence assay				Bioorg Med Chem 23: 7694-710 (2015) Article DOI: 10.1016/j.bmc.2015.11.017 BindingDB Entry DOI: 10.7270/Q2PR800F
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50499995 (CHEMBL3739831) Show SMILES Cc1c(cc2nc(sc2c1[N+]([O-])=O)C1=N[C@@H](CO1)C(=O)N1CCCC1)C(F)(F)F |r,t:15| Show InChI InChI=1S/C17H15F3N4O4S/c1-8-9(17(18,19)20)6-10-13(12(8)24(26)27)29-15(22-10)14-21-11(7-28-14)16(25)23-4-2-3-5-23/h6,11H,2-5,7H2,1H3/t11-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of human recombinant CYP3A4 by fluorescence assay				Bioorg Med Chem 23: 7694-710 (2015) Article DOI: 10.1016/j.bmc.2015.11.017 BindingDB Entry DOI: 10.7270/Q2PR800F
					More data for this Ligand-Target Pair
Cytochrome P450 1A2 (Homo sapiens (Human))	BDBM50499995 (CHEMBL3739831) Show SMILES Cc1c(cc2nc(sc2c1[N+]([O-])=O)C1=N[C@@H](CO1)C(=O)N1CCCC1)C(F)(F)F |r,t:15| Show InChI InChI=1S/C17H15F3N4O4S/c1-8-9(17(18,19)20)6-10-13(12(8)24(26)27)29-15(22-10)14-21-11(7-28-14)16(25)23-4-2-3-5-23/h6,11H,2-5,7H2,1H3/t11-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of human recombinant CYP1A2 by fluorescence assay				Bioorg Med Chem 23: 7694-710 (2015) Article DOI: 10.1016/j.bmc.2015.11.017 BindingDB Entry DOI: 10.7270/Q2PR800F
					More data for this Ligand-Target Pair

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