Compile Data Set for Download or QSAR

Found 218 hits with Last Name = 'terashita' and Initial = 'm'   

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
Egl nine homolog 1 (Homo sapiens (Human))	BDBM50286250 (CHEMBL4159751) Show SMILES OC(=O)CNC(=O)c1c(O)cc(-c2cccc(Cl)c2)c2ncnn12 Show InChI InChI=1S/C15H11ClN4O4/c16-9-3-1-2-8(4-9)10-5-11(21)13(15(24)17-6-12(22)23)20-14(10)18-7-19-20/h1-5,7,21H,6H2,(H,17,24)(H,22,23)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	110	n/a	n/a	n/a	n/a	n/a	n/a
Japan Tobacco Inc. Curated by ChEMBL					Assay Description Inhibition of human HIF-PHD2 assessed as reduction in HIF1-alpha binding to VBC complex using biotin-labeled HIF1-alpha peptide as substrate preincub...				ACS Med Chem Lett 8: 1320-1325 (2017) Article DOI: 10.1021/acsmedchemlett.7b00404 BindingDB Entry DOI: 10.7270/Q21N83N8
					More data for this Ligand-Target Pair
Egl nine homolog 1 (Homo sapiens (Human))	BDBM50286228 (CHEMBL4174643) Show SMILES OC(=O)CNC(=O)c1c(O)cc(-c2cccc(Cl)c2)n2ncnc12 Show InChI InChI=1S/C15H11ClN4O4/c16-9-3-1-2-8(4-9)10-5-11(21)13(14-18-7-19-20(10)14)15(24)17-6-12(22)23/h1-5,7,21H,6H2,(H,17,24)(H,22,23)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	120	n/a	n/a	n/a	n/a	n/a	n/a
Japan Tobacco Inc. Curated by ChEMBL					Assay Description Inhibition of human HIF-PHD2 assessed as reduction in HIF1-alpha binding to VBC complex using biotin-labeled HIF1-alpha peptide as substrate preincub...				ACS Med Chem Lett 8: 1320-1325 (2017) Article DOI: 10.1021/acsmedchemlett.7b00404 BindingDB Entry DOI: 10.7270/Q21N83N8
					More data for this Ligand-Target Pair
Egl nine homolog 1 (Homo sapiens (Human))	BDBM50286232 (CHEMBL4173606) Show SMILES Cl.OC(=O)CNC(=O)c1c(O)cc(-c2ccccc2)c2ncnn12 Show InChI InChI=1S/C15H12N4O4/c20-11-6-10(9-4-2-1-3-5-9)14-17-8-18-19(14)13(11)15(23)16-7-12(21)22/h1-6,8,20H,7H2,(H,16,23)(H,21,22)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	190	n/a	n/a	n/a	n/a	n/a	n/a
Japan Tobacco Inc. Curated by ChEMBL					Assay Description Inhibition of human HIF-PHD2 assessed as reduction in HIF1-alpha binding to VBC complex using biotin-labeled HIF1-alpha peptide as substrate preincub...				ACS Med Chem Lett 8: 1320-1325 (2017) Article DOI: 10.1021/acsmedchemlett.7b00404 BindingDB Entry DOI: 10.7270/Q21N83N8
					More data for this Ligand-Target Pair
Egl nine homolog 1 (Homo sapiens (Human))	BDBM50286231 (CHEMBL4175056) Show SMILES Cl.OC(=O)CNC(=O)c1c(O)cc(-c2ccccc2)n2ncnc12 Show InChI InChI=1S/C15H12N4O4/c20-11-6-10(9-4-2-1-3-5-9)19-14(17-8-18-19)13(11)15(23)16-7-12(21)22/h1-6,8,20H,7H2,(H,16,23)(H,21,22)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	210	n/a	n/a	n/a	n/a	n/a	n/a
Japan Tobacco Inc. Curated by ChEMBL					Assay Description Inhibition of human HIF-PHD2 assessed as reduction in HIF1-alpha binding to VBC complex using biotin-labeled HIF1-alpha peptide as substrate preincub...				ACS Med Chem Lett 8: 1320-1325 (2017) Article DOI: 10.1021/acsmedchemlett.7b00404 BindingDB Entry DOI: 10.7270/Q21N83N8
					More data for this Ligand-Target Pair
Egl nine homolog 1 (Homo sapiens (Human))	BDBM50286071 (CHEMBL4166742) Show SMILES Cl.OC(=O)CNC(=O)c1c(O)cc(CCc2ccccc2)n2ncnc12 Show InChI InChI=1S/C17H16N4O4/c22-13-8-12(7-6-11-4-2-1-3-5-11)21-16(19-10-20-21)15(13)17(25)18-9-14(23)24/h1-5,8,10,22H,6-7,9H2,(H,18,25)(H,23,24)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	220	n/a	n/a	n/a	n/a	n/a	n/a
Japan Tobacco Inc. Curated by ChEMBL					Assay Description Inhibition of human HIF-PHD2 assessed as reduction in HIF1-alpha binding to VBC complex using biotin-labeled HIF1-alpha peptide as substrate preincub...				ACS Med Chem Lett 8: 1320-1325 (2017) Article DOI: 10.1021/acsmedchemlett.7b00404 BindingDB Entry DOI: 10.7270/Q21N83N8
					More data for this Ligand-Target Pair
Egl nine homolog 1 (Homo sapiens (Human))	BDBM50286068 (CHEMBL4171201) Show SMILES Cl.OC(=O)CNC(=O)c1c(O)cc(CCc2ccc(F)cc2)n2ncnc12 Show InChI InChI=1S/C17H15FN4O4/c18-11-4-1-10(2-5-11)3-6-12-7-13(23)15(16-20-9-21-22(12)16)17(26)19-8-14(24)25/h1-2,4-5,7,9,23H,3,6,8H2,(H,19,26)(H,24,25)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	290	n/a	n/a	n/a	n/a	n/a	n/a
Japan Tobacco Inc. Curated by ChEMBL					Assay Description Inhibition of human HIF-PHD2 assessed as reduction in HIF1-alpha binding to VBC complex using biotin-labeled HIF1-alpha peptide as substrate preincub...				ACS Med Chem Lett 8: 1320-1325 (2017) Article DOI: 10.1021/acsmedchemlett.7b00404 BindingDB Entry DOI: 10.7270/Q21N83N8
					More data for this Ligand-Target Pair
Egl nine homolog 1 (Homo sapiens (Human))	BDBM50193145 (2-(1-chloro-4-hydroxyisoquinoline-3-carboxamido)ac...) Show SMILES OC(=O)CNC(=O)c1nc(Cl)c2ccccc2c1O Show InChI InChI=1S/C12H9ClN2O4/c13-11-7-4-2-1-3-6(7)10(18)9(15-11)12(19)14-5-8(16)17/h1-4,18H,5H2,(H,14,19)(H,16,17)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	300	n/a	n/a	n/a	n/a	n/a	n/a
Japan Tobacco Inc. Curated by ChEMBL					Assay Description Inhibition of PHD2 (181 to 426 residues) (unknown origin) using biotinylated CODD peptide as substrate preincubated for 15 mins followed by substrate...				ACS Med Chem Lett 8: 1320-1325 (2017) Article DOI: 10.1021/acsmedchemlett.7b00404 BindingDB Entry DOI: 10.7270/Q21N83N8
					More data for this Ligand-Target Pair				3D Structure (crystal)
Egl nine homolog 1 (Homo sapiens (Human))	BDBM50286263 (CHEMBL4167657) Show SMILES Cl.OC(=O)CNC(=O)c1c(O)cc(CCc2ccccc2)c2ncnn12 Show InChI InChI=1S/C17H16N4O4/c22-13-8-12(7-6-11-4-2-1-3-5-11)16-19-10-20-21(16)15(13)17(25)18-9-14(23)24/h1-5,8,10,22H,6-7,9H2,(H,18,25)(H,23,24)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	370	n/a	n/a	n/a	n/a	n/a	n/a
Japan Tobacco Inc. Curated by ChEMBL					Assay Description Inhibition of human HIF-PHD2 assessed as reduction in HIF1-alpha binding to VBC complex using biotin-labeled HIF1-alpha peptide as substrate preincub...				ACS Med Chem Lett 8: 1320-1325 (2017) Article DOI: 10.1021/acsmedchemlett.7b00404 BindingDB Entry DOI: 10.7270/Q21N83N8
					More data for this Ligand-Target Pair
Egl nine homolog 1 (Homo sapiens (Human))	BDBM50286233 (CHEMBL4175892) Show SMILES Cl.CCCCc1cc(O)c(C(=O)NCC(O)=O)c2ncnn12 Show InChI InChI=1S/C13H16N4O4/c1-2-3-4-8-5-9(18)11(12-15-7-16-17(8)12)13(21)14-6-10(19)20/h5,7,18H,2-4,6H2,1H3,(H,14,21)(H,19,20)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	450	n/a	n/a	n/a	n/a	n/a	n/a
Japan Tobacco Inc. Curated by ChEMBL					Assay Description Inhibition of human HIF-PHD2 assessed as reduction in HIF1-alpha binding to VBC complex using biotin-labeled HIF1-alpha peptide as substrate preincub...				ACS Med Chem Lett 8: 1320-1325 (2017) Article DOI: 10.1021/acsmedchemlett.7b00404 BindingDB Entry DOI: 10.7270/Q21N83N8
					More data for this Ligand-Target Pair
Egl nine homolog 1 (Homo sapiens (Human))	BDBM50286227 (CHEMBL4160770) Show SMILES Cl.OC(=O)CNC(=O)c1c(O)ccc2ncnn12 Show InChI InChI=1S/C9H8N4O4/c14-5-1-2-6-11-4-12-13(6)8(5)9(17)10-3-7(15)16/h1-2,4,14H,3H2,(H,10,17)(H,15,16)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	650	n/a	n/a	n/a	n/a	n/a	n/a
Japan Tobacco Inc. Curated by ChEMBL					Assay Description Inhibition of human HIF-PHD2 assessed as reduction in HIF1-alpha binding to VBC complex using biotin-labeled HIF1-alpha peptide as substrate preincub...				ACS Med Chem Lett 8: 1320-1325 (2017) Article DOI: 10.1021/acsmedchemlett.7b00404 BindingDB Entry DOI: 10.7270/Q21N83N8
					More data for this Ligand-Target Pair
Egl nine homolog 1 (Homo sapiens (Human))	BDBM50286224 (CHEMBL4162891) Show SMILES Cl.OC(=O)CNC(=O)c1c(O)cc(C2CCCCC2)c2ncnn12 Show InChI InChI=1S/C15H18N4O4/c20-11-6-10(9-4-2-1-3-5-9)14-17-8-18-19(14)13(11)15(23)16-7-12(21)22/h6,8-9,20H,1-5,7H2,(H,16,23)(H,21,22)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	720	n/a	n/a	n/a	n/a	n/a	n/a
Japan Tobacco Inc. Curated by ChEMBL					Assay Description Inhibition of human HIF-PHD2 assessed as reduction in HIF1-alpha binding to VBC complex using biotin-labeled HIF1-alpha peptide as substrate preincub...				ACS Med Chem Lett 8: 1320-1325 (2017) Article DOI: 10.1021/acsmedchemlett.7b00404 BindingDB Entry DOI: 10.7270/Q21N83N8
					More data for this Ligand-Target Pair
Egl nine homolog 1 (Homo sapiens (Human))	BDBM50286230 (CHEMBL4171371) Show SMILES Cl.CCCc1cc(O)c(C(=O)NCC(O)=O)c2ncnn12 Show InChI InChI=1S/C12H14N4O4/c1-2-3-7-4-8(17)10(11-14-6-15-16(7)11)12(20)13-5-9(18)19/h4,6,17H,2-3,5H2,1H3,(H,13,20)(H,18,19)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	730	n/a	n/a	n/a	n/a	n/a	n/a
Japan Tobacco Inc. Curated by ChEMBL					Assay Description Inhibition of human HIF-PHD2 assessed as reduction in HIF1-alpha binding to VBC complex using biotin-labeled HIF1-alpha peptide as substrate preincub...				ACS Med Chem Lett 8: 1320-1325 (2017) Article DOI: 10.1021/acsmedchemlett.7b00404 BindingDB Entry DOI: 10.7270/Q21N83N8
					More data for this Ligand-Target Pair
Egl nine homolog 1 (Homo sapiens (Human))	BDBM50286072 (CHEMBL4164403) Show SMILES Cl.OC(=O)CNC(=O)c1c(O)cc(C2CCCCC2)n2ncnc12 Show InChI InChI=1S/C15H18N4O4/c20-11-6-10(9-4-2-1-3-5-9)19-14(17-8-18-19)13(11)15(23)16-7-12(21)22/h6,8-9,20H,1-5,7H2,(H,16,23)(H,21,22)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	730	n/a	n/a	n/a	n/a	n/a	n/a
Japan Tobacco Inc. Curated by ChEMBL					Assay Description Inhibition of human HIF-PHD2 assessed as reduction in HIF1-alpha binding to VBC complex using biotin-labeled HIF1-alpha peptide as substrate preincub...				ACS Med Chem Lett 8: 1320-1325 (2017) Article DOI: 10.1021/acsmedchemlett.7b00404 BindingDB Entry DOI: 10.7270/Q21N83N8
					More data for this Ligand-Target Pair
Egl nine homolog 1 (Homo sapiens (Human))	BDBM50286069 (CHEMBL4174815) Show SMILES Cl.OC(=O)CNC(=O)c1c(O)ccn2ncnc12 Show InChI InChI=1S/C9H8N4O4/c14-5-1-2-13-8(11-4-12-13)7(5)9(17)10-3-6(15)16/h1-2,4,14H,3H2,(H,10,17)(H,15,16)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	820	n/a	n/a	n/a	n/a	n/a	n/a
Japan Tobacco Inc. Curated by ChEMBL					Assay Description Inhibition of human HIF-PHD2 assessed as reduction in HIF1-alpha binding to VBC complex using biotin-labeled HIF1-alpha peptide as substrate preincub...				ACS Med Chem Lett 8: 1320-1325 (2017) Article DOI: 10.1021/acsmedchemlett.7b00404 BindingDB Entry DOI: 10.7270/Q21N83N8
					More data for this Ligand-Target Pair
Egl nine homolog 1 (Homo sapiens (Human))	BDBM50286248 (CHEMBL4168030) Show SMILES Cl.CCCCCc1cc(O)c(C(=O)NCC(O)=O)c2ncnn12 Show InChI InChI=1S/C14H18N4O4/c1-2-3-4-5-9-6-10(19)12(13-16-8-17-18(9)13)14(22)15-7-11(20)21/h6,8,19H,2-5,7H2,1H3,(H,15,22)(H,20,21)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	850	n/a	n/a	n/a	n/a	n/a	n/a
Japan Tobacco Inc. Curated by ChEMBL					Assay Description Inhibition of human HIF-PHD2 assessed as reduction in HIF1-alpha binding to VBC complex using biotin-labeled HIF1-alpha peptide as substrate preincub...				ACS Med Chem Lett 8: 1320-1325 (2017) Article DOI: 10.1021/acsmedchemlett.7b00404 BindingDB Entry DOI: 10.7270/Q21N83N8
					More data for this Ligand-Target Pair
Egl nine homolog 1 (Homo sapiens (Human))	BDBM50286247 (CHEMBL4164159) Show SMILES Cl.OC(=O)CNC(=O)c1c(O)ccn2cnnc12 Show InChI InChI=1S/C9H8N4O4/c14-5-1-2-13-4-11-12-8(13)7(5)9(17)10-3-6(15)16/h1-2,4,14H,3H2,(H,10,17)(H,15,16)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.20E+3	n/a	n/a	n/a	n/a	n/a	n/a
Japan Tobacco Inc. Curated by ChEMBL					Assay Description Inhibition of human HIF-PHD2 assessed as reduction in HIF1-alpha binding to VBC complex using biotin-labeled HIF1-alpha peptide as substrate preincub...				ACS Med Chem Lett 8: 1320-1325 (2017) Article DOI: 10.1021/acsmedchemlett.7b00404 BindingDB Entry DOI: 10.7270/Q21N83N8
					More data for this Ligand-Target Pair
Egl nine homolog 1 (Homo sapiens (Human))	BDBM50286070 (CHEMBL4166512) Show SMILES Cl.Cc1nc2c(C(=O)NCC(O)=O)c(O)cc(CCc3ccccc3)n2n1 Show InChI InChI=1S/C18H18N4O4/c1-11-20-17-16(18(26)19-10-15(24)25)14(23)9-13(22(17)21-11)8-7-12-5-3-2-4-6-12/h2-6,9,23H,7-8,10H2,1H3,(H,19,26)(H,24,25)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.60E+3	n/a	n/a	n/a	n/a	n/a	n/a
Japan Tobacco Inc. Curated by ChEMBL					Assay Description Inhibition of human HIF-PHD2 assessed as reduction in HIF1-alpha binding to VBC complex using biotin-labeled HIF1-alpha peptide as substrate preincub...				ACS Med Chem Lett 8: 1320-1325 (2017) Article DOI: 10.1021/acsmedchemlett.7b00404 BindingDB Entry DOI: 10.7270/Q21N83N8
					More data for this Ligand-Target Pair
Egl nine homolog 1 (Homo sapiens (Human))	BDBM50286245 (CHEMBL4163070) Show SMILES OC(=O)CNC(=O)c1nc(Cl)c2cc(Oc3ccccc3)ccc2c1O Show InChI InChI=1S/C18H13ClN2O5/c19-17-13-8-11(26-10-4-2-1-3-5-10)6-7-12(13)16(24)15(21-17)18(25)20-9-14(22)23/h1-8,24H,9H2,(H,20,25)(H,22,23)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.40E+3	n/a	n/a	n/a	n/a	n/a	n/a
Japan Tobacco Inc. Curated by ChEMBL					Assay Description Inhibition of human HIF-PHD2 assessed as reduction in HIF1-alpha binding to VBC complex using biotin-labeled HIF1-alpha peptide as substrate preincub...				ACS Med Chem Lett 8: 1320-1325 (2017) Article DOI: 10.1021/acsmedchemlett.7b00404 BindingDB Entry DOI: 10.7270/Q21N83N8
					More data for this Ligand-Target Pair
Egl nine homolog 1 (Homo sapiens (Human))	BDBM50286251 (CHEMBL4167844) Show SMILES Cl.CCCCCc1cn2ncnc2c(C(=O)NCC(O)=O)c1O Show InChI InChI=1S/C14H18N4O4/c1-2-3-4-5-9-7-18-13(16-8-17-18)11(12(9)21)14(22)15-6-10(19)20/h7-8,21H,2-6H2,1H3,(H,15,22)(H,19,20)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.50E+3	n/a	n/a	n/a	n/a	n/a	n/a
Japan Tobacco Inc. Curated by ChEMBL					Assay Description Inhibition of human HIF-PHD2 assessed as reduction in HIF1-alpha binding to VBC complex using biotin-labeled HIF1-alpha peptide as substrate preincub...				ACS Med Chem Lett 8: 1320-1325 (2017) Article DOI: 10.1021/acsmedchemlett.7b00404 BindingDB Entry DOI: 10.7270/Q21N83N8
					More data for this Ligand-Target Pair
Egl nine homolog 1 (Homo sapiens (Human))	BDBM50286246 (CHEMBL4159695) Show SMILES OC(=O)CNC(=O)c1c(O)ccc2ccnn12 Show InChI InChI=1S/C10H9N3O4/c14-7-2-1-6-3-4-12-13(6)9(7)10(17)11-5-8(15)16/h1-4,14H,5H2,(H,11,17)(H,15,16)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	6.50E+3	n/a	n/a	n/a	n/a	n/a	n/a
Japan Tobacco Inc. Curated by ChEMBL					Assay Description Inhibition of human HIF-PHD2 assessed as reduction in HIF1-alpha binding to VBC complex using biotin-labeled HIF1-alpha peptide as substrate preincub...				ACS Med Chem Lett 8: 1320-1325 (2017) Article DOI: 10.1021/acsmedchemlett.7b00404 BindingDB Entry DOI: 10.7270/Q21N83N8
					More data for this Ligand-Target Pair
Egl nine homolog 1 (Homo sapiens (Human))	BDBM50286249 (CHEMBL4159929) Show SMILES Cl.CCc1c(O)c(C(=O)NCC(O)=O)c2ncnn2c1CC Show InChI InChI=1S/C13H16N4O4/c1-3-7-8(4-2)17-12(15-6-16-17)10(11(7)20)13(21)14-5-9(18)19/h6,20H,3-5H2,1-2H3,(H,14,21)(H,18,19)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	7.10E+3	n/a	n/a	n/a	n/a	n/a	n/a
Japan Tobacco Inc. Curated by ChEMBL					Assay Description Inhibition of human HIF-PHD2 assessed as reduction in HIF1-alpha binding to VBC complex using biotin-labeled HIF1-alpha peptide as substrate preincub...				ACS Med Chem Lett 8: 1320-1325 (2017) Article DOI: 10.1021/acsmedchemlett.7b00404 BindingDB Entry DOI: 10.7270/Q21N83N8
					More data for this Ligand-Target Pair
Egl nine homolog 1 (Homo sapiens (Human))	BDBM50193145 (2-(1-chloro-4-hydroxyisoquinoline-3-carboxamido)ac...) Show SMILES OC(=O)CNC(=O)c1nc(Cl)c2ccccc2c1O Show InChI InChI=1S/C12H9ClN2O4/c13-11-7-4-2-1-3-6(7)10(18)9(15-11)12(19)14-5-8(16)17/h1-4,18H,5H2,(H,14,19)(H,16,17)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	7.50E+3	n/a	n/a	n/a	n/a	n/a	n/a
Japan Tobacco Inc. Curated by ChEMBL					Assay Description Inhibition of human HIF-PHD2 assessed as reduction in HIF1-alpha binding to VBC complex using biotin-labeled HIF1-alpha peptide as substrate preincub...				ACS Med Chem Lett 8: 1320-1325 (2017) Article DOI: 10.1021/acsmedchemlett.7b00404 BindingDB Entry DOI: 10.7270/Q21N83N8
					More data for this Ligand-Target Pair				3D Structure (crystal)
Egl nine homolog 1 (Homo sapiens (Human))	BDBM50286229 (CHEMBL4167612) Show SMILES OC(=O)CNC(=O)c1c(O)ccn2ccnc12 Show InChI InChI=1S/C10H9N3O4/c14-6-1-3-13-4-2-11-9(13)8(6)10(17)12-5-7(15)16/h1-4,14H,5H2,(H,12,17)(H,15,16)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.60E+4	n/a	n/a	n/a	n/a	n/a	n/a
Japan Tobacco Inc. Curated by ChEMBL					Assay Description Inhibition of human HIF-PHD2 assessed as reduction in HIF1-alpha binding to VBC complex using biotin-labeled HIF1-alpha peptide as substrate preincub...				ACS Med Chem Lett 8: 1320-1325 (2017) Article DOI: 10.1021/acsmedchemlett.7b00404 BindingDB Entry DOI: 10.7270/Q21N83N8
					More data for this Ligand-Target Pair
Cytochrome P450 2A6 (Homo sapiens (Human))	BDBM50286071 (CHEMBL4166742) Show SMILES Cl.OC(=O)CNC(=O)c1c(O)cc(CCc2ccccc2)n2ncnc12 Show InChI InChI=1S/C17H16N4O4/c22-13-8-12(7-6-11-4-2-1-3-5-11)21-16(19-10-20-21)15(13)17(25)18-9-14(23)24/h1-5,8,10,22H,6-7,9H2,(H,18,25)(H,23,24)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
Japan Tobacco Inc. Curated by ChEMBL					Assay Description Inhibition of CYP2A6 in human liver microsomes by LC-MS/MS analysis				ACS Med Chem Lett 8: 1320-1325 (2017) Article DOI: 10.1021/acsmedchemlett.7b00404 BindingDB Entry DOI: 10.7270/Q21N83N8
					More data for this Ligand-Target Pair
Cytochrome P450 2B6 (Homo sapiens (Human))	BDBM50286071 (CHEMBL4166742) Show SMILES Cl.OC(=O)CNC(=O)c1c(O)cc(CCc2ccccc2)n2ncnc12 Show InChI InChI=1S/C17H16N4O4/c22-13-8-12(7-6-11-4-2-1-3-5-11)21-16(19-10-20-21)15(13)17(25)18-9-14(23)24/h1-5,8,10,22H,6-7,9H2,(H,18,25)(H,23,24)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
Japan Tobacco Inc. Curated by ChEMBL					Assay Description Inhibition of CYP2B6 in human liver microsomes by LC-MS/MS analysis				ACS Med Chem Lett 8: 1320-1325 (2017) Article DOI: 10.1021/acsmedchemlett.7b00404 BindingDB Entry DOI: 10.7270/Q21N83N8
					More data for this Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM50286071 (CHEMBL4166742) Show SMILES Cl.OC(=O)CNC(=O)c1c(O)cc(CCc2ccccc2)n2ncnc12 Show InChI InChI=1S/C17H16N4O4/c22-13-8-12(7-6-11-4-2-1-3-5-11)21-16(19-10-20-21)15(13)17(25)18-9-14(23)24/h1-5,8,10,22H,6-7,9H2,(H,18,25)(H,23,24)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
Japan Tobacco Inc. Curated by ChEMBL					Assay Description Inhibition of human ERG expressed in HEK293 cells at holding potential of -80 mV by whole cell patch clamp method				ACS Med Chem Lett 8: 1320-1325 (2017) Article DOI: 10.1021/acsmedchemlett.7b00404 BindingDB Entry DOI: 10.7270/Q21N83N8
					More data for this Ligand-Target Pair
Cytochrome P450 2C8 (Homo sapiens (Human))	BDBM50286071 (CHEMBL4166742) Show SMILES Cl.OC(=O)CNC(=O)c1c(O)cc(CCc2ccccc2)n2ncnc12 Show InChI InChI=1S/C17H16N4O4/c22-13-8-12(7-6-11-4-2-1-3-5-11)21-16(19-10-20-21)15(13)17(25)18-9-14(23)24/h1-5,8,10,22H,6-7,9H2,(H,18,25)(H,23,24)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
Japan Tobacco Inc. Curated by ChEMBL					Assay Description Inhibition of CYP2C8 in human liver microsomes by LC-MS/MS analysis				ACS Med Chem Lett 8: 1320-1325 (2017) Article DOI: 10.1021/acsmedchemlett.7b00404 BindingDB Entry DOI: 10.7270/Q21N83N8
					More data for this Ligand-Target Pair
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50286071 (CHEMBL4166742) Show SMILES Cl.OC(=O)CNC(=O)c1c(O)cc(CCc2ccccc2)n2ncnc12 Show InChI InChI=1S/C17H16N4O4/c22-13-8-12(7-6-11-4-2-1-3-5-11)21-16(19-10-20-21)15(13)17(25)18-9-14(23)24/h1-5,8,10,22H,6-7,9H2,(H,18,25)(H,23,24)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
Japan Tobacco Inc. Curated by ChEMBL					Assay Description Inhibition of CYP2D6 in human liver microsomes by LC-MS/MS analysis				ACS Med Chem Lett 8: 1320-1325 (2017) Article DOI: 10.1021/acsmedchemlett.7b00404 BindingDB Entry DOI: 10.7270/Q21N83N8
					More data for this Ligand-Target Pair
Cytochrome P450 2C9 (Homo sapiens (Human))	BDBM50286071 (CHEMBL4166742) Show SMILES Cl.OC(=O)CNC(=O)c1c(O)cc(CCc2ccccc2)n2ncnc12 Show InChI InChI=1S/C17H16N4O4/c22-13-8-12(7-6-11-4-2-1-3-5-11)21-16(19-10-20-21)15(13)17(25)18-9-14(23)24/h1-5,8,10,22H,6-7,9H2,(H,18,25)(H,23,24)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
Japan Tobacco Inc. Curated by ChEMBL					Assay Description Inhibition of CYP2C9 in human liver microsomes by LC-MS/MS analysis				ACS Med Chem Lett 8: 1320-1325 (2017) Article DOI: 10.1021/acsmedchemlett.7b00404 BindingDB Entry DOI: 10.7270/Q21N83N8
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50286071 (CHEMBL4166742) Show SMILES Cl.OC(=O)CNC(=O)c1c(O)cc(CCc2ccccc2)n2ncnc12 Show InChI InChI=1S/C17H16N4O4/c22-13-8-12(7-6-11-4-2-1-3-5-11)21-16(19-10-20-21)15(13)17(25)18-9-14(23)24/h1-5,8,10,22H,6-7,9H2,(H,18,25)(H,23,24)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
Japan Tobacco Inc. Curated by ChEMBL					Assay Description Inhibition of CYP3A4 in human liver microsomes using midozolam as substrate by LC-MS/MS analysis				ACS Med Chem Lett 8: 1320-1325 (2017) Article DOI: 10.1021/acsmedchemlett.7b00404 BindingDB Entry DOI: 10.7270/Q21N83N8
					More data for this Ligand-Target Pair
Cytochrome P450 2C19 (Homo sapiens (Human))	BDBM50286071 (CHEMBL4166742) Show SMILES Cl.OC(=O)CNC(=O)c1c(O)cc(CCc2ccccc2)n2ncnc12 Show InChI InChI=1S/C17H16N4O4/c22-13-8-12(7-6-11-4-2-1-3-5-11)21-16(19-10-20-21)15(13)17(25)18-9-14(23)24/h1-5,8,10,22H,6-7,9H2,(H,18,25)(H,23,24)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
Japan Tobacco Inc. Curated by ChEMBL					Assay Description Inhibition of CYP2C19 in human liver microsomes by LC-MS/MS analysis				ACS Med Chem Lett 8: 1320-1325 (2017) Article DOI: 10.1021/acsmedchemlett.7b00404 BindingDB Entry DOI: 10.7270/Q21N83N8
					More data for this Ligand-Target Pair
Cytochrome P450 3A5 (Homo sapiens (Human))	BDBM50286071 (CHEMBL4166742) Show SMILES Cl.OC(=O)CNC(=O)c1c(O)cc(CCc2ccccc2)n2ncnc12 Show InChI InChI=1S/C17H16N4O4/c22-13-8-12(7-6-11-4-2-1-3-5-11)21-16(19-10-20-21)15(13)17(25)18-9-14(23)24/h1-5,8,10,22H,6-7,9H2,(H,18,25)(H,23,24)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
Japan Tobacco Inc. Curated by ChEMBL					Assay Description Inhibition of CYP3A5 in human liver microsomes using midazolam as substrate by LC-MS/MS analysis				ACS Med Chem Lett 8: 1320-1325 (2017) Article DOI: 10.1021/acsmedchemlett.7b00404 BindingDB Entry DOI: 10.7270/Q21N83N8
					More data for this Ligand-Target Pair
Cytochrome P450 1A2 (Homo sapiens (Human))	BDBM50286071 (CHEMBL4166742) Show SMILES Cl.OC(=O)CNC(=O)c1c(O)cc(CCc2ccccc2)n2ncnc12 Show InChI InChI=1S/C17H16N4O4/c22-13-8-12(7-6-11-4-2-1-3-5-11)21-16(19-10-20-21)15(13)17(25)18-9-14(23)24/h1-5,8,10,22H,6-7,9H2,(H,18,25)(H,23,24)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
Japan Tobacco Inc. Curated by ChEMBL					Assay Description Inhibition of CYP1A2 in human liver microsomes by LC-MS/MS analysis				ACS Med Chem Lett 8: 1320-1325 (2017) Article DOI: 10.1021/acsmedchemlett.7b00404 BindingDB Entry DOI: 10.7270/Q21N83N8
					More data for this Ligand-Target Pair
Protein Nef (Human immunodeficiency virus type 1 (isolate BRU/L...)	BDBM288019 (US10087178, Example 1) Show SMILES CO[C@H]1C[C@@]2(C1)CN(C)C(=O)c1c(O)c(=O)c(cn21)C(=O)NCc1cccc(Cl)c1F |r,wU:4.4,wD:2.1,(5.33,-4.55,;4,-3.78,;4,-2.24,;5.09,-1.15,;4,-.07,;2.91,-1.15,;5.33,.7,;5.33,2.24,;6.67,3.01,;4,3.01,;4,4.55,;2.67,2.24,;1.33,3.01,;1.33,4.55,;,2.24,;-1.33,3.01,;,.7,;1.33,-.07,;2.67,.7,;-1.33,-.07,;-1.33,-1.61,;-2.67,.7,;-4,-.07,;-5.33,.7,;-5.33,2.24,;-6.67,3.01,;-8,2.24,;-8,.7,;-9.34,-.07,;-6.67,-.07,;-6.67,-1.61,)| Show InChI InChI=1S/C21H21ClFN3O5/c1-25-10-21(6-12(7-21)31-2)26-9-13(17(27)18(28)16(26)20(25)30)19(29)24-8-11-4-3-5-14(22)15(11)23/h3-5,9,12,28H,6-8,10H2,1-2H3,(H,24,29)/t12-,21+	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	n/a	n/a	3.10	n/a	n/a	n/a	25
JAPAN TOBACCO INC. US Patent					Assay Description The medium (40 μL), a test substance (10 μL) diluted with the medium, and a 1×105 cells/mL MT-4 cell suspension (50 μL) wherein HIV-1 ...				US Patent US10087178 (2018) BindingDB Entry DOI: 10.7270/Q20C4XSD
					More data for this Ligand-Target Pair
Protein Nef (Human immunodeficiency virus type 1 (isolate BRU/L...)	BDBM288020 (US10087178, Example 2) Show SMILES CO[C@H]1C[C@]2(C1)CN(C)C(=O)c1c(O)c(=O)c(cn21)C(=O)NCc1cccc(Cl)c1F |r,wU:4.3,2.1,(5.33,-4.55,;4,-3.78,;4,-2.24,;2.91,-1.15,;4,-.07,;5.09,-1.15,;5.33,.7,;5.33,2.24,;6.67,3.01,;4,3.01,;4,4.55,;2.67,2.24,;1.33,3.01,;1.33,4.55,;,2.24,;-1.33,3.01,;,.7,;1.33,-.07,;2.67,.7,;-1.33,-.07,;-1.33,-1.61,;-2.67,.7,;-4,-.07,;-5.33,.7,;-5.33,2.24,;-6.67,3.01,;-8,2.24,;-8,.7,;-9.34,-.07,;-6.67,-.07,;-6.67,-1.61,)| Show InChI InChI=1S/C21H21ClFN3O5/c1-25-10-21(6-12(7-21)31-2)26-9-13(17(27)18(28)16(26)20(25)30)19(29)24-8-11-4-3-5-14(22)15(11)23/h3-5,9,12,28H,6-8,10H2,1-2H3,(H,24,29)/t12-,21-	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	n/a	n/a	4.20	n/a	n/a	n/a	25
JAPAN TOBACCO INC. US Patent					Assay Description The medium (40 μL), a test substance (10 μL) diluted with the medium, and a 1×105 cells/mL MT-4 cell suspension (50 μL) wherein HIV-1 ...				US Patent US10087178 (2018) BindingDB Entry DOI: 10.7270/Q20C4XSD
					More data for this Ligand-Target Pair
Protein Nef (Human immunodeficiency virus type 1 (isolate BRU/L...)	BDBM288021 (US10087178, Example 3) Show SMILES COCC1C[C@@]2(C1)CN(C)C(=O)c1c(O)c(=O)c(cn21)C(=O)NCc1cccc(Cl)c1F |r,wU:5.5,(5.33,-6.09,;5.33,-4.55,;4,-3.78,;4,-2.24,;5.09,-1.15,;4,-.07,;2.91,-1.15,;5.33,.7,;5.33,2.24,;6.67,3.01,;4,3.01,;4,4.55,;2.67,2.24,;1.33,3.01,;1.33,4.55,;,2.24,;-1.33,3.01,;,.7,;1.33,-.07,;2.67,.7,;-1.33,-.07,;-1.33,-1.61,;-2.67,.7,;-4,-.07,;-5.33,.7,;-5.33,2.24,;-6.67,3.01,;-8,2.24,;-8,.7,;-9.34,-.07,;-6.67,-.07,;-6.67,-1.61,)| Show InChI InChI=1S/C22H23ClFN3O5/c1-26-11-22(6-12(7-22)10-32-2)27-9-14(18(28)19(29)17(27)21(26)31)20(30)25-8-13-4-3-5-15(23)16(13)24/h3-5,9,12,29H,6-8,10-11H2,1-2H3,(H,25,30)/t12?,22-	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	n/a	n/a	3.20	n/a	n/a	n/a	25
JAPAN TOBACCO INC. US Patent					Assay Description The medium (40 μL), a test substance (10 μL) diluted with the medium, and a 1×105 cells/mL MT-4 cell suspension (50 μL) wherein HIV-1 ...				US Patent US10087178 (2018) BindingDB Entry DOI: 10.7270/Q20C4XSD
					More data for this Ligand-Target Pair
Protein Nef (Human immunodeficiency virus type 1 (isolate BRU/L...)	BDBM288022 (US10087178, Example 4) Show SMILES COC[C@H]1C[C@]2(C1)CN(C)C(=O)c1c(O)c(=O)c(cn21)C(=O)NCc1cccc(Cl)c1F |r,wU:5.4,3.2,(5.33,-6.09,;5.33,-4.55,;4,-3.78,;4,-2.24,;2.91,-1.15,;4,-.07,;5.09,-1.15,;5.33,.7,;5.33,2.24,;6.67,3.01,;4,3.01,;4,4.55,;2.67,2.24,;1.33,3.01,;1.33,4.55,;,2.24,;-1.33,3.01,;,.7,;1.33,-.07,;2.67,.7,;-1.33,-.07,;-1.33,-1.61,;-2.67,.7,;-4,-.07,;-5.33,.7,;-5.33,2.24,;-6.67,3.01,;-8,2.24,;-8,.7,;-9.34,-.07,;-6.67,-.07,;-6.67,-1.61,)| Show InChI InChI=1S/C22H23ClFN3O5/c1-26-11-22(6-12(7-22)10-32-2)27-9-14(18(28)19(29)17(27)21(26)31)20(30)25-8-13-4-3-5-15(23)16(13)24/h3-5,9,12,29H,6-8,10-11H2,1-2H3,(H,25,30)/t12-,22-	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	n/a	n/a	2.90	n/a	n/a	n/a	25
JAPAN TOBACCO INC. US Patent					Assay Description The medium (40 μL), a test substance (10 μL) diluted with the medium, and a 1×105 cells/mL MT-4 cell suspension (50 μL) wherein HIV-1 ...				US Patent US10087178 (2018) BindingDB Entry DOI: 10.7270/Q20C4XSD
					More data for this Ligand-Target Pair
Protein Nef (Human immunodeficiency virus type 1 (isolate BRU/L...)	BDBM288023 (US10087178, Example 5) Show SMILES CCN1C(=O)c2c(O)c(=O)c(cn2C[C@]11CC(C1)OC)C(=O)NCc1cccc(Cl)c1F |r,wD:14.19,(8,2.24,;6.67,3.01,;5.33,2.24,;4,3.01,;4,4.55,;2.67,2.24,;1.33,3.01,;1.33,4.55,;,2.24,;-1.33,3.01,;,.7,;1.33,-.07,;2.67,.7,;4,-.07,;5.33,.7,;5.81,-.76,;7.34,-.92,;6.87,.54,;8.54,-1.89,;8.3,-3.41,;-1.33,-.07,;-1.33,-1.61,;-2.67,.7,;-4,-.07,;-5.33,.7,;-5.33,2.24,;-6.67,3.01,;-8,2.24,;-8,.7,;-9.34,-.07,;-6.67,-.07,;-6.67,-1.61,)| Show InChI InChI=1S/C22H23ClFN3O5/c1-3-27-21(31)17-19(29)18(28)14(10-26(17)11-22(27)7-13(8-22)32-2)20(30)25-9-12-5-4-6-15(23)16(12)24/h4-6,10,13,29H,3,7-9,11H2,1-2H3,(H,25,30)/t13?,22-	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	n/a	n/a	2.90	n/a	n/a	n/a	25
JAPAN TOBACCO INC. US Patent					Assay Description The medium (40 μL), a test substance (10 μL) diluted with the medium, and a 1×105 cells/mL MT-4 cell suspension (50 μL) wherein HIV-1 ...				US Patent US10087178 (2018) BindingDB Entry DOI: 10.7270/Q20C4XSD
					More data for this Ligand-Target Pair
Protein Nef (Human immunodeficiency virus type 1 (isolate BRU/L...)	BDBM288024 (US10087178, Example 6) Show SMILES CCN1C(=O)c2c(O)c(=O)c(cn2C[C@]11C[C@@H](C1)OC)C(=O)NCc1cccc(Cl)c1F |r,wU:16.20,wD:14.19,(8,2.24,;6.67,3.01,;5.33,2.24,;4,3.01,;4,4.55,;2.67,2.24,;1.33,3.01,;1.33,4.55,;,2.24,;-1.33,3.01,;,.7,;1.33,-.07,;2.67,.7,;4,-.07,;5.33,.7,;5.81,-.76,;7.34,-.92,;6.87,.54,;8.54,-1.89,;8.3,-3.41,;-1.33,-.07,;-1.33,-1.61,;-2.67,.7,;-4,-.07,;-5.33,.7,;-5.33,2.24,;-6.67,3.01,;-8,2.24,;-8,.7,;-9.34,-.07,;-6.67,-.07,;-6.67,-1.61,)| Show InChI InChI=1S/C22H23ClFN3O5/c1-3-27-21(31)17-19(29)18(28)14(10-26(17)11-22(27)7-13(8-22)32-2)20(30)25-9-12-5-4-6-15(23)16(12)24/h4-6,10,13,29H,3,7-9,11H2,1-2H3,(H,25,30)/t13-,22+	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	n/a	n/a	2	n/a	n/a	n/a	25
JAPAN TOBACCO INC. US Patent					Assay Description The medium (40 μL), a test substance (10 μL) diluted with the medium, and a 1×105 cells/mL MT-4 cell suspension (50 μL) wherein HIV-1 ...				US Patent US10087178 (2018) BindingDB Entry DOI: 10.7270/Q20C4XSD
					More data for this Ligand-Target Pair
Protein Nef (Human immunodeficiency virus type 1 (isolate BRU/L...)	BDBM288025 (US10087178, Example 7) Show SMILES COC[C@H]1C[C@]2(C1)CN(C)C(=O)c1c(O)c(=O)c(cn21)C(=O)NCc1ccc(OC)c(Cl)c1F |r,wU:5.4,3.2,(5.33,-6.09,;5.33,-4.55,;4,-3.78,;4,-2.24,;2.91,-1.15,;4,-.07,;5.09,-1.15,;5.33,.7,;5.33,2.24,;6.67,3.01,;4,3.01,;4,4.55,;2.67,2.24,;1.33,3.01,;1.33,4.55,;,2.24,;-1.33,3.01,;,.7,;1.33,-.07,;2.67,.7,;-1.33,-.07,;-1.33,-1.61,;-2.67,.7,;-4,-.07,;-5.33,.7,;-5.33,2.24,;-6.67,3.01,;-8,2.24,;-9.34,3.01,;-10.67,2.24,;-8,.7,;-9.34,-.07,;-6.67,-.07,;-6.67,-1.61,)| Show InChI InChI=1S/C23H25ClFN3O6/c1-27-11-23(6-12(7-23)10-33-2)28-9-14(19(29)20(30)18(28)22(27)32)21(31)26-8-13-4-5-15(34-3)16(24)17(13)25/h4-5,9,12,30H,6-8,10-11H2,1-3H3,(H,26,31)/t12-,23-	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	n/a	n/a	5	n/a	n/a	n/a	25
JAPAN TOBACCO INC. US Patent					Assay Description The medium (40 μL), a test substance (10 μL) diluted with the medium, and a 1×105 cells/mL MT-4 cell suspension (50 μL) wherein HIV-1 ...				US Patent US10087178 (2018) BindingDB Entry DOI: 10.7270/Q20C4XSD
					More data for this Ligand-Target Pair
Protein Nef (Human immunodeficiency virus type 1 (isolate BRU/L...)	BDBM288027 (US10087178, Example 8) Show SMILES COCC1C[C@@]2(C1)CN(C)C(=O)c1c(O)c(=O)c(cn21)C(=O)NCc1ccc(OC)c(Cl)c1F |r,wU:5.5,(5.33,-6.09,;5.33,-4.55,;4,-3.78,;4,-2.24,;5.09,-1.15,;4,-.07,;2.91,-1.15,;5.33,.7,;5.33,2.24,;6.67,3.01,;4,3.01,;4,4.55,;2.67,2.24,;1.33,3.01,;1.33,4.55,;,2.24,;-1.33,3.01,;,.7,;1.33,-.07,;2.67,.7,;-1.33,-.07,;-1.33,-1.61,;-2.67,.7,;-4,-.07,;-5.33,.7,;-5.33,2.24,;-6.67,3.01,;-8,2.24,;-9.34,3.01,;-10.67,2.24,;-8,.7,;-9.34,-.07,;-6.67,-.07,;-6.67,-1.61,)| Show InChI InChI=1S/C23H25ClFN3O6/c1-27-11-23(6-12(7-23)10-33-2)28-9-14(19(29)20(30)18(28)22(27)32)21(31)26-8-13-4-5-15(34-3)16(24)17(13)25/h4-5,9,12,30H,6-8,10-11H2,1-3H3,(H,26,31)/t12?,23-	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	n/a	n/a	8.10	n/a	n/a	n/a	25
JAPAN TOBACCO INC. US Patent					Assay Description The medium (40 μL), a test substance (10 μL) diluted with the medium, and a 1×105 cells/mL MT-4 cell suspension (50 μL) wherein HIV-1 ...				US Patent US10087178 (2018) BindingDB Entry DOI: 10.7270/Q20C4XSD
					More data for this Ligand-Target Pair
Protein Nef (Human immunodeficiency virus type 1 (isolate BRU/L...)	BDBM288028 (US10087178, Example 9) Show SMILES CC(C)N1C[C@@]2(C[C@@H]2CO)n2cc(C(=O)NCc3ccc(F)cc3F)c(=O)c(O)c2C1=O |r| Show InChI InChI=1S/C22H23F2N3O5/c1-11(2)26-10-22(6-13(22)9-28)27-8-15(18(29)19(30)17(27)21(26)32)20(31)25-7-12-3-4-14(23)5-16(12)24/h3-5,8,11,13,28,30H,6-7,9-10H2,1-2H3,(H,25,31)/t13-,22-/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	n/a	n/a	5.60	n/a	n/a	n/a	25
JAPAN TOBACCO INC. US Patent					Assay Description The medium (40 μL), a test substance (10 μL) diluted with the medium, and a 1×105 cells/mL MT-4 cell suspension (50 μL) wherein HIV-1 ...				US Patent US10087178 (2018) BindingDB Entry DOI: 10.7270/Q20C4XSD
					More data for this Ligand-Target Pair
Protein Nef (Human immunodeficiency virus type 1 (isolate BRU/L...)	BDBM288029 (US10087178, Example 10) Show SMILES COC[C@H]1C[C@@]11CN(C(C)C)C(=O)c2c(O)c(=O)c(cn12)C(=O)NCc1ccc(F)cc1F |r| Show InChI InChI=1S/C23H25F2N3O5/c1-12(2)27-11-23(7-14(23)10-33-3)28-9-16(19(29)20(30)18(28)22(27)32)21(31)26-8-13-4-5-15(24)6-17(13)25/h4-6,9,12,14,30H,7-8,10-11H2,1-3H3,(H,26,31)/t14-,23-/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	n/a	n/a	3.60	n/a	n/a	n/a	25
JAPAN TOBACCO INC. US Patent					Assay Description The medium (40 μL), a test substance (10 μL) diluted with the medium, and a 1×105 cells/mL MT-4 cell suspension (50 μL) wherein HIV-1 ...				US Patent US10087178 (2018) BindingDB Entry DOI: 10.7270/Q20C4XSD
					More data for this Ligand-Target Pair
Protein Nef (Human immunodeficiency virus type 1 (isolate BRU/L...)	BDBM288030 (US10087178, Example 11 | US10087178, Example 15) Show SMILES CC(C)N1C[C@@]2(C[C@H]2CO)n2cc(C(=O)NCc3ccc(F)cc3F)c(=O)c(O)c2C1=O |r| Show InChI InChI=1S/C22H23F2N3O5/c1-11(2)26-10-22(6-13(22)9-28)27-8-15(18(29)19(30)17(27)21(26)32)20(31)25-7-12-3-4-14(23)5-16(12)24/h3-5,8,11,13,28,30H,6-7,9-10H2,1-2H3,(H,25,31)/t13-,22+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	n/a	n/a	5.80	n/a	n/a	n/a	25
JAPAN TOBACCO INC. US Patent					Assay Description The medium (40 μL), a test substance (10 μL) diluted with the medium, and a 1×105 cells/mL MT-4 cell suspension (50 μL) wherein HIV-1 ...				US Patent US10087178 (2018) BindingDB Entry DOI: 10.7270/Q20C4XSD
					More data for this Ligand-Target Pair
Protein Nef (Human immunodeficiency virus type 1 (isolate BRU/L...)	BDBM288031 (US10087178, Example 12 | US10087178, Example 16) Show SMILES COC[C@@H]1C[C@@]11CN(C(C)C)C(=O)c2c(O)c(=O)c(cn12)C(=O)NCc1ccc(F)cc1F |r| Show InChI InChI=1S/C23H25F2N3O5/c1-12(2)27-11-23(7-14(23)10-33-3)28-9-16(19(29)20(30)18(28)22(27)32)21(31)26-8-13-4-5-15(24)6-17(13)25/h4-6,9,12,14,30H,7-8,10-11H2,1-3H3,(H,26,31)/t14-,23+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	n/a	n/a	5	n/a	n/a	n/a	25
JAPAN TOBACCO INC. US Patent					Assay Description The medium (40 μL), a test substance (10 μL) diluted with the medium, and a 1×105 cells/mL MT-4 cell suspension (50 μL) wherein HIV-1 ...				US Patent US10087178 (2018) BindingDB Entry DOI: 10.7270/Q20C4XSD
					More data for this Ligand-Target Pair
Protein Nef (Human immunodeficiency virus type 1 (isolate BRU/L...)	BDBM288032 (US10087178, Example 13) Show SMILES CC(C)N1C[C@]2(C[C@@H]2CO)n2cc(C(=O)NCc3ccc(F)cc3F)c(=O)c(O)c2C1=O |r| Show InChI InChI=1S/C22H23F2N3O5/c1-11(2)26-10-22(6-13(22)9-28)27-8-15(18(29)19(30)17(27)21(26)32)20(31)25-7-12-3-4-14(23)5-16(12)24/h3-5,8,11,13,28,30H,6-7,9-10H2,1-2H3,(H,25,31)/t13-,22+/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	n/a	n/a	5.40	n/a	n/a	n/a	25
JAPAN TOBACCO INC. US Patent					Assay Description The medium (40 μL), a test substance (10 μL) diluted with the medium, and a 1×105 cells/mL MT-4 cell suspension (50 μL) wherein HIV-1 ...				US Patent US10087178 (2018) BindingDB Entry DOI: 10.7270/Q20C4XSD
					More data for this Ligand-Target Pair
Protein Nef (Human immunodeficiency virus type 1 (isolate BRU/L...)	BDBM288033 (US10087178, Example 14) Show SMILES COC[C@H]1C[C@]11CN(C(C)C)C(=O)c2c(O)c(=O)c(cn12)C(=O)NCc1ccc(F)cc1F |r| Show InChI InChI=1S/C23H25F2N3O5/c1-12(2)27-11-23(7-14(23)10-33-3)28-9-16(19(29)20(30)18(28)22(27)32)21(31)26-8-13-4-5-15(24)6-17(13)25/h4-6,9,12,14,30H,7-8,10-11H2,1-3H3,(H,26,31)/t14-,23+/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	n/a	n/a	9.10	n/a	n/a	n/a	25
JAPAN TOBACCO INC. US Patent					Assay Description The medium (40 μL), a test substance (10 μL) diluted with the medium, and a 1×105 cells/mL MT-4 cell suspension (50 μL) wherein HIV-1 ...				US Patent US10087178 (2018) BindingDB Entry DOI: 10.7270/Q20C4XSD
					More data for this Ligand-Target Pair
Protein Nef (Human immunodeficiency virus type 1 (isolate BRU/L...)	BDBM288030 (US10087178, Example 11 | US10087178, Example 15) Show SMILES CC(C)N1C[C@@]2(C[C@H]2CO)n2cc(C(=O)NCc3ccc(F)cc3F)c(=O)c(O)c2C1=O |r| Show InChI InChI=1S/C22H23F2N3O5/c1-11(2)26-10-22(6-13(22)9-28)27-8-15(18(29)19(30)17(27)21(26)32)20(31)25-7-12-3-4-14(23)5-16(12)24/h3-5,8,11,13,28,30H,6-7,9-10H2,1-2H3,(H,25,31)/t13-,22+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	n/a	n/a	7.20	n/a	n/a	n/a	25
JAPAN TOBACCO INC. US Patent					Assay Description The medium (40 μL), a test substance (10 μL) diluted with the medium, and a 1×105 cells/mL MT-4 cell suspension (50 μL) wherein HIV-1 ...				US Patent US10087178 (2018) BindingDB Entry DOI: 10.7270/Q20C4XSD
					More data for this Ligand-Target Pair
Protein Nef (Human immunodeficiency virus type 1 (isolate BRU/L...)	BDBM288031 (US10087178, Example 12 | US10087178, Example 16) Show SMILES COC[C@@H]1C[C@@]11CN(C(C)C)C(=O)c2c(O)c(=O)c(cn12)C(=O)NCc1ccc(F)cc1F |r| Show InChI InChI=1S/C23H25F2N3O5/c1-12(2)27-11-23(7-14(23)10-33-3)28-9-16(19(29)20(30)18(28)22(27)32)21(31)26-8-13-4-5-15(24)6-17(13)25/h4-6,9,12,14,30H,7-8,10-11H2,1-3H3,(H,26,31)/t14-,23+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	n/a	n/a	6.10	n/a	n/a	n/a	25
JAPAN TOBACCO INC. US Patent					Assay Description The medium (40 μL), a test substance (10 μL) diluted with the medium, and a 1×105 cells/mL MT-4 cell suspension (50 μL) wherein HIV-1 ...				US Patent US10087178 (2018) BindingDB Entry DOI: 10.7270/Q20C4XSD
					More data for this Ligand-Target Pair
Protein Nef (Human immunodeficiency virus type 1 (isolate BRU/L...)	BDBM288036 (US10087178, Example 17) Show SMILES CCN1C(=O)c2c(O)c(=O)c(cn2C[C@@]11C[C@@H]1COC)C(=O)NCc1cccc(Cl)c1F |r| Show InChI InChI=1S/C22H23ClFN3O5/c1-3-27-21(31)17-19(29)18(28)14(9-26(17)11-22(27)7-13(22)10-32-2)20(30)25-8-12-5-4-6-15(23)16(12)24/h4-6,9,13,29H,3,7-8,10-11H2,1-2H3,(H,25,30)/t13-,22-/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	n/a	n/a	3.40	n/a	n/a	n/a	25
JAPAN TOBACCO INC. US Patent					Assay Description The medium (40 μL), a test substance (10 μL) diluted with the medium, and a 1×105 cells/mL MT-4 cell suspension (50 μL) wherein HIV-1 ...				US Patent US10087178 (2018) BindingDB Entry DOI: 10.7270/Q20C4XSD
					More data for this Ligand-Target Pair

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