Compile Data Set for Download or QSAR

Found 29 hits with Last Name = 'abt' 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
Protein kinase C epsilon type (Homo sapiens (Human))	BDBM50046071 (CHEMBL3310277) Show SMILES OCCc1cc(cc(c1)C1(CC1)C#N)-c1ccnc2[nH]nc(c12)C(F)(F)F Show InChI InChI=1S/C19H15F3N4O/c20-19(21,22)16-15-14(1-5-24-17(15)26-25-16)12-7-11(2-6-27)8-13(9-12)18(10-23)3-4-18/h1,5,7-9,27H,2-4,6H2,(H,24,25,26)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	25	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vertex Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of full-length recombinant PKCepsilon (unknown origin) using ERMRPRKRQGSVRRRV peptide substrate by coupled-enzyme assay				Bioorg Med Chem Lett 24: 3398-402 (2014) Article DOI: 10.1016/j.bmcl.2014.05.082 BindingDB Entry DOI: 10.7270/Q27H1M7X
					More data for this Ligand-Target Pair
Protein kinase C epsilon type (Homo sapiens (Human))	BDBM50046102 (CHEMBL3310293) Show SMILES OCC(O)Cc1cc(cc(c1)C1(CC1)C#N)-c1ccnc2[nH]nc(c12)C(F)(F)F Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	26	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vertex Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of full-length recombinant PKCepsilon (unknown origin) using ERMRPRKRQGSVRRRV peptide substrate by coupled-enzyme assay				Bioorg Med Chem Lett 24: 3398-402 (2014) Article DOI: 10.1016/j.bmcl.2014.05.082 BindingDB Entry DOI: 10.7270/Q27H1M7X
					More data for this Ligand-Target Pair
Protein kinase C epsilon type (Homo sapiens (Human))	BDBM50046097 (CHEMBL3310288) Show SMILES OC(Cc1cc(cc(c1)C1(CC1)C#N)-c1ccnc2[nH]nc(c12)C(F)(F)F)C1CC1 Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	30	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vertex Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of full-length recombinant PKCepsilon (unknown origin) using ERMRPRKRQGSVRRRV peptide substrate by coupled-enzyme assay				Bioorg Med Chem Lett 24: 3398-402 (2014) Article DOI: 10.1016/j.bmcl.2014.05.082 BindingDB Entry DOI: 10.7270/Q27H1M7X
					More data for this Ligand-Target Pair
Protein kinase C epsilon type (Homo sapiens (Human))	BDBM50046066 (CHEMBL3310284) Show SMILES CC(=O)NCCc1cc(cc(c1)C1(CC1)C#N)-c1ccnc2[nH]nc(c12)C(F)(F)F Show InChI InChI=1S/C21H18F3N5O/c1-12(30)26-6-2-13-8-14(10-15(9-13)20(11-25)4-5-20)16-3-7-27-19-17(16)18(28-29-19)21(22,23)24/h3,7-10H,2,4-6H2,1H3,(H,26,30)(H,27,28,29)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	32	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vertex Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of full-length recombinant PKCepsilon (unknown origin) using ERMRPRKRQGSVRRRV peptide substrate by coupled-enzyme assay				Bioorg Med Chem Lett 24: 3398-402 (2014) Article DOI: 10.1016/j.bmcl.2014.05.082 BindingDB Entry DOI: 10.7270/Q27H1M7X
					More data for this Ligand-Target Pair
Protein kinase C epsilon type (Homo sapiens (Human))	BDBM50046095 (CHEMBL3310286) Show SMILES C[C@@H](O)Cc1cc(cc(c1)C1(CC1)C#N)-c1ccnc2[nH]nc(c12)C(F)(F)F |r| Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	34	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vertex Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of full-length recombinant PKCepsilon (unknown origin) using ERMRPRKRQGSVRRRV peptide substrate by coupled-enzyme assay				Bioorg Med Chem Lett 24: 3398-402 (2014) Article DOI: 10.1016/j.bmcl.2014.05.082 BindingDB Entry DOI: 10.7270/Q27H1M7X
					More data for this Ligand-Target Pair
Squalene synthase (Rattus norvegicus)	BDBM50281603 ([Hydroxy-((2E,6E)-3,7,11-trimethyl-dodeca-2,6,10-t...) Show SMILES [#6]\[#6](-[#6])=[#6]/[#6]-[#6]\[#6](-[#6])=[#6]/[#6]-[#6]\[#6](-[#6])=[#6]\[#6]-[#8]-[#6]P([#8-])(=O)[#6]P([#8-])([#8-])=O Show InChI InChI=1S/C17H32O6P2/c1-15(2)7-5-8-16(3)9-6-10-17(4)11-12-23-13-24(18,19)14-25(20,21)22/h7,9,11H,5-6,8,10,12-14H2,1-4H3,(H,18,19)(H2,20,21,22)/p-3/b16-9-,17-11+	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article	37	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Tested for inhibitory potency against rat liver microsomal squalene synthase				Bioorg Med Chem Lett 3: 595-600 (1993) Article DOI: 10.1016/S0960-894X(01)81236-1 BindingDB Entry DOI: 10.7270/Q25Q4WMR
					More data for this Ligand-Target Pair
Protein kinase C epsilon type (Homo sapiens (Human))	BDBM50046058 (CHEMBL3310294) Show SMILES OC[C@@H](O)Cc1cc(cc(c1)C1(CC1)C#N)-c1ccnc2[nH]nc(c12)C(F)(F)F |r| Show InChI InChI=1S/C20H17F3N4O2/c21-20(22,23)17-16-15(1-4-25-18(16)27-26-17)12-5-11(7-14(29)9-28)6-13(8-12)19(10-24)2-3-19/h1,4-6,8,14,28-29H,2-3,7,9H2,(H,25,26,27)/t14-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	37	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vertex Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of full-length recombinant PKCepsilon (unknown origin) using ERMRPRKRQGSVRRRV peptide substrate by coupled-enzyme assay				Bioorg Med Chem Lett 24: 3398-402 (2014) Article DOI: 10.1016/j.bmcl.2014.05.082 BindingDB Entry DOI: 10.7270/Q27H1M7X
					More data for this Ligand-Target Pair
Protein kinase C epsilon type (Homo sapiens (Human))	BDBM50046059 (CHEMBL3310295) Show SMILES OC[C@H](O)Cc1cc(cc(c1)C1(CC1)C#N)-c1ccnc2[nH]nc(c12)C(F)(F)F |r| Show InChI InChI=1S/C20H17F3N4O2/c21-20(22,23)17-16-15(1-4-25-18(16)27-26-17)12-5-11(7-14(29)9-28)6-13(8-12)19(10-24)2-3-19/h1,4-6,8,14,28-29H,2-3,7,9H2,(H,25,26,27)/t14-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	41	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vertex Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of full-length recombinant PKCepsilon (unknown origin) using ERMRPRKRQGSVRRRV peptide substrate by coupled-enzyme assay				Bioorg Med Chem Lett 24: 3398-402 (2014) Article DOI: 10.1016/j.bmcl.2014.05.082 BindingDB Entry DOI: 10.7270/Q27H1M7X
					More data for this Ligand-Target Pair
Protein kinase C epsilon type (Homo sapiens (Human))	BDBM50046098 (CHEMBL3310289) Show SMILES CCC(O)Cc1cc(cc(c1)C1(CC1)C#N)-c1ccnc2[nH]nc(c12)C(F)(F)F Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	49	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vertex Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of full-length recombinant PKCepsilon (unknown origin) using ERMRPRKRQGSVRRRV peptide substrate by coupled-enzyme assay				Bioorg Med Chem Lett 24: 3398-402 (2014) Article DOI: 10.1016/j.bmcl.2014.05.082 BindingDB Entry DOI: 10.7270/Q27H1M7X
					More data for this Ligand-Target Pair
Protein kinase C epsilon type (Homo sapiens (Human))	BDBM50046069 (CHEMBL3310285) Show SMILES CS(=O)(=O)NCCc1cc(cc(c1)C1(CC1)C#N)-c1ccnc2[nH]nc(c12)C(F)(F)F Show InChI InChI=1S/C20H18F3N5O2S/c1-31(29,30)26-7-2-12-8-13(10-14(9-12)19(11-24)4-5-19)15-3-6-25-18-16(15)17(27-28-18)20(21,22)23/h3,6,8-10,26H,2,4-5,7H2,1H3,(H,25,27,28)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	50	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vertex Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of full-length recombinant PKCepsilon (unknown origin) using ERMRPRKRQGSVRRRV peptide substrate by coupled-enzyme assay				Bioorg Med Chem Lett 24: 3398-402 (2014) Article DOI: 10.1016/j.bmcl.2014.05.082 BindingDB Entry DOI: 10.7270/Q27H1M7X
					More data for this Ligand-Target Pair
Protein kinase C epsilon type (Homo sapiens (Human))	BDBM50046096 (CHEMBL3310287) Show SMILES C[C@H](O)Cc1cc(cc(c1)C1(CC1)C#N)-c1ccnc2[nH]nc(c12)C(F)(F)F |r| Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	51	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vertex Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of full-length recombinant PKCepsilon (unknown origin) using ERMRPRKRQGSVRRRV peptide substrate by coupled-enzyme assay				Bioorg Med Chem Lett 24: 3398-402 (2014) Article DOI: 10.1016/j.bmcl.2014.05.082 BindingDB Entry DOI: 10.7270/Q27H1M7X
					More data for this Ligand-Target Pair
Protein kinase C epsilon type (Homo sapiens (Human))	BDBM50046103 (CHEMBL3310296) Show SMILES COCC(O)Cc1cc(cc(c1)C1(CC1)C#N)-c1ccnc2[nH]nc(c12)C(F)(F)F Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	77	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vertex Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of full-length recombinant PKCepsilon (unknown origin) using ERMRPRKRQGSVRRRV peptide substrate by coupled-enzyme assay				Bioorg Med Chem Lett 24: 3398-402 (2014) Article DOI: 10.1016/j.bmcl.2014.05.082 BindingDB Entry DOI: 10.7270/Q27H1M7X
					More data for this Ligand-Target Pair
Protein kinase C epsilon type (Homo sapiens (Human))	BDBM50046088 (CHEMBL3310278) Show SMILES CCc1cc(cc(c1)C1(CC1)C#N)-c1ccnc2[nH]nc(c12)C(F)(F)F Show InChI InChI=1S/C19H15F3N4/c1-2-11-7-12(9-13(8-11)18(10-23)4-5-18)14-3-6-24-17-15(14)16(25-26-17)19(20,21)22/h3,6-9H,2,4-5H2,1H3,(H,24,25,26)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	78	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vertex Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of full-length recombinant PKCepsilon (unknown origin) using ERMRPRKRQGSVRRRV peptide substrate by coupled-enzyme assay				Bioorg Med Chem Lett 24: 3398-402 (2014) Article DOI: 10.1016/j.bmcl.2014.05.082 BindingDB Entry DOI: 10.7270/Q27H1M7X
					More data for this Ligand-Target Pair
Protein kinase C epsilon type (Homo sapiens (Human))	BDBM50046089 (CHEMBL3310279) Show SMILES FCCc1cc(cc(c1)C1(CC1)C#N)-c1ccnc2[nH]nc(c12)C(F)(F)F Show InChI InChI=1S/C19H14F4N4/c20-5-1-11-7-12(9-13(8-11)18(10-24)3-4-18)14-2-6-25-17-15(14)16(26-27-17)19(21,22)23/h2,6-9H,1,3-5H2,(H,25,26,27)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	90	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vertex Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of full-length recombinant PKCepsilon (unknown origin) using ERMRPRKRQGSVRRRV peptide substrate by coupled-enzyme assay				Bioorg Med Chem Lett 24: 3398-402 (2014) Article DOI: 10.1016/j.bmcl.2014.05.082 BindingDB Entry DOI: 10.7270/Q27H1M7X
					More data for this Ligand-Target Pair
Protein kinase C epsilon type (Homo sapiens (Human))	BDBM50046093 (CHEMBL3310282) Show SMILES CC(=O)OCCc1cc(cc(c1)C1(CC1)C#N)-c1ccnc2[nH]nc(c12)C(F)(F)F Show InChI InChI=1S/C21H17F3N4O2/c1-12(29)30-7-3-13-8-14(10-15(9-13)20(11-25)4-5-20)16-2-6-26-19-17(16)18(27-28-19)21(22,23)24/h2,6,8-10H,3-5,7H2,1H3,(H,26,27,28)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	119	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vertex Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of full-length recombinant PKCepsilon (unknown origin) using ERMRPRKRQGSVRRRV peptide substrate by coupled-enzyme assay				Bioorg Med Chem Lett 24: 3398-402 (2014) Article DOI: 10.1016/j.bmcl.2014.05.082 BindingDB Entry DOI: 10.7270/Q27H1M7X
					More data for this Ligand-Target Pair
Protein kinase C epsilon type (Homo sapiens (Human))	BDBM50046092 (CHEMBL3310281) Show SMILES COCCc1cc(cc(c1)C1(CC1)C#N)-c1ccnc2[nH]nc(c12)C(F)(F)F Show InChI InChI=1S/C20H17F3N4O/c1-28-7-3-12-8-13(10-14(9-12)19(11-24)4-5-19)15-2-6-25-18-16(15)17(26-27-18)20(21,22)23/h2,6,8-10H,3-5,7H2,1H3,(H,25,26,27)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	145	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vertex Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of full-length recombinant PKCepsilon (unknown origin) using ERMRPRKRQGSVRRRV peptide substrate by coupled-enzyme assay				Bioorg Med Chem Lett 24: 3398-402 (2014) Article DOI: 10.1016/j.bmcl.2014.05.082 BindingDB Entry DOI: 10.7270/Q27H1M7X
					More data for this Ligand-Target Pair
Protein kinase C epsilon type (Homo sapiens (Human))	BDBM50046094 (CHEMBL3310283) Show SMILES NCCc1cc(cc(c1)C1(CC1)C#N)-c1ccnc2[nH]nc(c12)C(F)(F)F Show InChI InChI=1S/C19H16F3N5/c20-19(21,22)16-15-14(2-6-25-17(15)27-26-16)12-7-11(1-5-23)8-13(9-12)18(10-24)3-4-18/h2,6-9H,1,3-5,23H2,(H,25,26,27)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	183	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vertex Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of full-length recombinant PKCepsilon (unknown origin) using ERMRPRKRQGSVRRRV peptide substrate by coupled-enzyme assay				Bioorg Med Chem Lett 24: 3398-402 (2014) Article DOI: 10.1016/j.bmcl.2014.05.082 BindingDB Entry DOI: 10.7270/Q27H1M7X
					More data for this Ligand-Target Pair
Protein kinase C epsilon type (Homo sapiens (Human))	BDBM50046091 (CHEMBL3310280) Show SMILES FC(F)Cc1cc(cc(c1)C1(CC1)C#N)-c1ccnc2[nH]nc(c12)C(F)(F)F Show InChI InChI=1S/C19H13F5N4/c20-14(21)7-10-5-11(8-12(6-10)18(9-25)2-3-18)13-1-4-26-17-15(13)16(27-28-17)19(22,23)24/h1,4-6,8,14H,2-3,7H2,(H,26,27,28)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	194	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vertex Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of full-length recombinant PKCepsilon (unknown origin) using ERMRPRKRQGSVRRRV peptide substrate by coupled-enzyme assay				Bioorg Med Chem Lett 24: 3398-402 (2014) Article DOI: 10.1016/j.bmcl.2014.05.082 BindingDB Entry DOI: 10.7270/Q27H1M7X
					More data for this Ligand-Target Pair
Protein kinase C epsilon type (Homo sapiens (Human))	BDBM50046099 (CHEMBL3310290) Show SMILES CC(C)C(O)Cc1cc(cc(c1)C1(CC1)C#N)-c1ccnc2[nH]nc(c12)C(F)(F)F Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	215	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vertex Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of full-length recombinant PKCepsilon (unknown origin) using ERMRPRKRQGSVRRRV peptide substrate by coupled-enzyme assay				Bioorg Med Chem Lett 24: 3398-402 (2014) Article DOI: 10.1016/j.bmcl.2014.05.082 BindingDB Entry DOI: 10.7270/Q27H1M7X
					More data for this Ligand-Target Pair
Protein kinase C epsilon type (Homo sapiens (Human))	BDBM50046100 (CHEMBL3310291) Show SMILES OC(Cc1cc(cc(c1)C1(CC1)C#N)-c1ccnc2[nH]nc(c12)C(F)(F)F)C(F)(F)F Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	267	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vertex Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of full-length recombinant PKCepsilon (unknown origin) using ERMRPRKRQGSVRRRV peptide substrate by coupled-enzyme assay				Bioorg Med Chem Lett 24: 3398-402 (2014) Article DOI: 10.1016/j.bmcl.2014.05.082 BindingDB Entry DOI: 10.7270/Q27H1M7X
					More data for this Ligand-Target Pair
Protein kinase C epsilon type (Homo sapiens (Human))	BDBM50046101 (CHEMBL3310292) Show SMILES OC(=O)Cc1cc(cc(c1)C1(CC1)C#N)-c1ccnc2[nH]nc(c12)C(F)(F)F Show InChI InChI=1S/C19H13F3N4O2/c20-19(21,22)16-15-13(1-4-24-17(15)26-25-16)11-5-10(7-14(27)28)6-12(8-11)18(9-23)2-3-18/h1,4-6,8H,2-3,7H2,(H,27,28)(H,24,25,26)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	446	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vertex Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of full-length recombinant PKCepsilon (unknown origin) using ERMRPRKRQGSVRRRV peptide substrate by coupled-enzyme assay				Bioorg Med Chem Lett 24: 3398-402 (2014) Article DOI: 10.1016/j.bmcl.2014.05.082 BindingDB Entry DOI: 10.7270/Q27H1M7X
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50046069 (CHEMBL3310285) Show SMILES CS(=O)(=O)NCCc1cc(cc(c1)C1(CC1)C#N)-c1ccnc2[nH]nc(c12)C(F)(F)F Show InChI InChI=1S/C20H18F3N5O2S/c1-31(29,30)26-7-2-12-8-13(10-14(9-12)19(11-24)4-5-19)15-3-6-25-18-16(15)17(27-28-18)20(21,22)23/h3,6,8-10,26H,2,4-5,7H2,1H3,(H,25,27,28)	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	7.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Vertex Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of human CYP3A4 using testosterone as substrate after 10 mins by SPE-MS analysis in presence of NADPH				Bioorg Med Chem Lett 24: 3398-402 (2014) Article DOI: 10.1016/j.bmcl.2014.05.082 BindingDB Entry DOI: 10.7270/Q27H1M7X
					More data for this Ligand-Target Pair
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50046066 (CHEMBL3310284) Show SMILES CC(=O)NCCc1cc(cc(c1)C1(CC1)C#N)-c1ccnc2[nH]nc(c12)C(F)(F)F Show InChI InChI=1S/C21H18F3N5O/c1-12(30)26-6-2-13-8-14(10-15(9-13)20(11-25)4-5-20)16-3-7-27-19-17(16)18(28-29-19)21(22,23)24/h3,7-10H,2,4-6H2,1H3,(H,26,30)(H,27,28,29)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.50E+4	n/a	n/a	n/a	n/a	n/a	n/a
Vertex Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of human CYP2D6 using dextromethorphan as substrate after 10 mins by SPE-MS analysis in presence of NADPH				Bioorg Med Chem Lett 24: 3398-402 (2014) Article DOI: 10.1016/j.bmcl.2014.05.082 BindingDB Entry DOI: 10.7270/Q27H1M7X
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50046058 (CHEMBL3310294) Show SMILES OC[C@@H](O)Cc1cc(cc(c1)C1(CC1)C#N)-c1ccnc2[nH]nc(c12)C(F)(F)F |r| Show InChI InChI=1S/C20H17F3N4O2/c21-20(22,23)17-16-15(1-4-25-18(16)27-26-17)12-5-11(7-14(29)9-28)6-13(8-12)19(10-24)2-3-19/h1,4-6,8,14,28-29H,2-3,7,9H2,(H,25,26,27)/t14-/m0/s1	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	>2.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Vertex Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of human CYP3A4 using testosterone as substrate after 10 mins by SPE-MS analysis in presence of NADPH				Bioorg Med Chem Lett 24: 3398-402 (2014) Article DOI: 10.1016/j.bmcl.2014.05.082 BindingDB Entry DOI: 10.7270/Q27H1M7X
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50046059 (CHEMBL3310295) Show SMILES OC[C@H](O)Cc1cc(cc(c1)C1(CC1)C#N)-c1ccnc2[nH]nc(c12)C(F)(F)F |r| Show InChI InChI=1S/C20H17F3N4O2/c21-20(22,23)17-16-15(1-4-25-18(16)27-26-17)12-5-11(7-14(29)9-28)6-13(8-12)19(10-24)2-3-19/h1,4-6,8,14,28-29H,2-3,7,9H2,(H,25,26,27)/t14-/m1/s1	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	>2.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Vertex Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of human CYP3A4 using testosterone as substrate after 10 mins by SPE-MS analysis in presence of NADPH				Bioorg Med Chem Lett 24: 3398-402 (2014) Article DOI: 10.1016/j.bmcl.2014.05.082 BindingDB Entry DOI: 10.7270/Q27H1M7X
					More data for this Ligand-Target Pair
Cytochrome P450 2C9 (Homo sapiens (Human))	BDBM50046058 (CHEMBL3310294) Show SMILES OC[C@@H](O)Cc1cc(cc(c1)C1(CC1)C#N)-c1ccnc2[nH]nc(c12)C(F)(F)F |r| Show InChI InChI=1S/C20H17F3N4O2/c21-20(22,23)17-16-15(1-4-25-18(16)27-26-17)12-5-11(7-14(29)9-28)6-13(8-12)19(10-24)2-3-19/h1,4-6,8,14,28-29H,2-3,7,9H2,(H,25,26,27)/t14-/m0/s1	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	>2.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Vertex Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of human CYP2C9 using diclofenac as substrate after 10 mins by SPE-MS analysis in presence of NADPH				Bioorg Med Chem Lett 24: 3398-402 (2014) Article DOI: 10.1016/j.bmcl.2014.05.082 BindingDB Entry DOI: 10.7270/Q27H1M7X
					More data for this Ligand-Target Pair
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50046058 (CHEMBL3310294) Show SMILES OC[C@@H](O)Cc1cc(cc(c1)C1(CC1)C#N)-c1ccnc2[nH]nc(c12)C(F)(F)F |r| Show InChI InChI=1S/C20H17F3N4O2/c21-20(22,23)17-16-15(1-4-25-18(16)27-26-17)12-5-11(7-14(29)9-28)6-13(8-12)19(10-24)2-3-19/h1,4-6,8,14,28-29H,2-3,7,9H2,(H,25,26,27)/t14-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>2.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Vertex Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of human CYP2D6 using dextromethorphan as substrate after 10 mins by SPE-MS analysis in presence of NADPH				Bioorg Med Chem Lett 24: 3398-402 (2014) Article DOI: 10.1016/j.bmcl.2014.05.082 BindingDB Entry DOI: 10.7270/Q27H1M7X
					More data for this Ligand-Target Pair
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50046059 (CHEMBL3310295) Show SMILES OC[C@H](O)Cc1cc(cc(c1)C1(CC1)C#N)-c1ccnc2[nH]nc(c12)C(F)(F)F |r| Show InChI InChI=1S/C20H17F3N4O2/c21-20(22,23)17-16-15(1-4-25-18(16)27-26-17)12-5-11(7-14(29)9-28)6-13(8-12)19(10-24)2-3-19/h1,4-6,8,14,28-29H,2-3,7,9H2,(H,25,26,27)/t14-/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>2.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Vertex Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of human CYP2D6 using dextromethorphan as substrate after 10 mins by SPE-MS analysis in presence of NADPH				Bioorg Med Chem Lett 24: 3398-402 (2014) Article DOI: 10.1016/j.bmcl.2014.05.082 BindingDB Entry DOI: 10.7270/Q27H1M7X
					More data for this Ligand-Target Pair
Cytochrome P450 2C9 (Homo sapiens (Human))	BDBM50046059 (CHEMBL3310295) Show SMILES OC[C@H](O)Cc1cc(cc(c1)C1(CC1)C#N)-c1ccnc2[nH]nc(c12)C(F)(F)F |r| Show InChI InChI=1S/C20H17F3N4O2/c21-20(22,23)17-16-15(1-4-25-18(16)27-26-17)12-5-11(7-14(29)9-28)6-13(8-12)19(10-24)2-3-19/h1,4-6,8,14,28-29H,2-3,7,9H2,(H,25,26,27)/t14-/m1/s1	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	>2.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Vertex Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of human CYP2C9 using diclofenac as substrate after 10 mins by SPE-MS analysis in presence of NADPH				Bioorg Med Chem Lett 24: 3398-402 (2014) Article DOI: 10.1016/j.bmcl.2014.05.082 BindingDB Entry DOI: 10.7270/Q27H1M7X
					More data for this Ligand-Target Pair