Compile Data Set for Download or QSAR

Found 32 hits with Last Name = 'asgian' and Initial = 'jl'   

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
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
Legumain (Homo sapiens (Human))	BDBM50143613 ((E)-3-{(S)-N'-[(S)-2-((S)-2-Benzyloxycarbonylamino...) Show SMILES CCOC(=O)\C=C\OC(=O)N(CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)OCc1ccccc1 Show InChI InChI=1S/C22H29N5O9/c1-4-34-18(29)10-11-35-22(33)27(12-17(23)28)26-20(31)15(3)24-19(30)14(2)25-21(32)36-13-16-8-6-5-7-9-16/h5-11,14-15H,4,12-13H2,1-3H3,(H2,23,28)(H,24,30)(H,25,32)(H,26,31)/b11-10+/t14-,15-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	31	n/a	n/a	n/a	n/a	n/a	n/a
School of Chemistry and Biochemistry and the Parker H. Petit Institute for Bioengineering and Bioscience Curated by ChEMBL					Assay Description Inhibitory concentration of the compound was evaluated for Irreversible Inhibition of S. mansoni Legumain				J Med Chem 47: 1889-92 (2004) Article DOI: 10.1021/jm049938j BindingDB Entry DOI: 10.7270/Q2BZ65G0
					More data for this Ligand-Target Pair
Legumain (Homo sapiens (Human))	BDBM50143614 ((E)-3-{(S)-N'-[(S)-2-((S)-2-Benzyloxycarbonylamino...) Show SMILES C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)NN(CC(N)=O)C(=O)O\C=C\C(=O)OCc1ccccc1 Show InChI InChI=1S/C27H31N5O9/c1-18(30-26(37)41-17-21-11-7-4-8-12-21)24(35)29-19(2)25(36)31-32(15-22(28)33)27(38)39-14-13-23(34)40-16-20-9-5-3-6-10-20/h3-14,18-19H,15-17H2,1-2H3,(H2,28,33)(H,29,35)(H,30,37)(H,31,36)/b14-13+/t18-,19-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	38	n/a	n/a	n/a	n/a	n/a	n/a
School of Chemistry and Biochemistry and the Parker H. Petit Institute for Bioengineering and Bioscience Curated by ChEMBL					Assay Description Inhibitory concentration of the compound was evaluated for Irreversible Inhibition of S. mansoni Legumain				J Med Chem 47: 1889-92 (2004) Article DOI: 10.1021/jm049938j BindingDB Entry DOI: 10.7270/Q2BZ65G0
					More data for this Ligand-Target Pair
Legumain (Homo sapiens (Human))	BDBM50143612 ((S)-N'-[(S)-2-((S)-2-Benzyloxycarbonylamino-propio...) Show SMILES C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)NN(CC(N)=O)C(=O)O\C=C\C(=O)N(C)Cc1ccccc1 Show InChI InChI=1S/C28H34N6O8/c1-19(31-27(39)42-18-22-12-8-5-9-13-22)25(37)30-20(2)26(38)32-34(17-23(29)35)28(40)41-15-14-24(36)33(3)16-21-10-6-4-7-11-21/h4-15,19-20H,16-18H2,1-3H3,(H2,29,35)(H,30,37)(H,31,39)(H,32,38)/b15-14+/t19-,20-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	55	n/a	n/a	n/a	n/a	n/a	n/a
School of Chemistry and Biochemistry and the Parker H. Petit Institute for Bioengineering and Bioscience Curated by ChEMBL					Assay Description Inhibitory concentration of the compound was evaluated for Irreversible Inhibition of S. mansoni Legumain				J Med Chem 47: 1889-92 (2004) Article DOI: 10.1021/jm049938j BindingDB Entry DOI: 10.7270/Q2BZ65G0
					More data for this Ligand-Target Pair
Legumain (Homo sapiens (Human))	BDBM50292159 ((S)-N'-[(S)-2-((S)-2-Benzyloxycarbonylamino-propio...) Show SMILES C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)NN(CC(N)=O)C(=O)O\C=C\C(=O)NCc1ccccc1 Show InChI InChI=1S/C27H32N6O8/c1-18(31-26(38)41-17-21-11-7-4-8-12-21)24(36)30-19(2)25(37)32-33(16-22(28)34)27(39)40-14-13-23(35)29-15-20-9-5-3-6-10-20/h3-14,18-19H,15-17H2,1-2H3,(H2,28,34)(H,29,35)(H,30,36)(H,31,38)(H,32,37)/b14-13+/t18-,19-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
School of Chemistry and Biochemistry and the Parker H. Petit Institute for Bioengineering and Bioscience Curated by ChEMBL					Assay Description Inhibitory concentration of the compound was evaluated for irreversible inhibition of S. mansoni Legumain				J Med Chem 47: 1889-92 (2004) Article DOI: 10.1021/jm049938j BindingDB Entry DOI: 10.7270/Q2BZ65G0
					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 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 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
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 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 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