Compile Data Set for Download or QSAR

Found 112 hits with Last Name = 'radetich' and Initial = 'b'   

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
Histone deacetylase 1 (Homo sapiens (Human))	BDBM19130 ((2E,4E,6R)-7-[4-(dimethylamino)phenyl]-N-hydroxy-4...) Show SMILES CC(C=CC(=O)NO)C=C(C)C(=O)c1ccc(cc1)N(C)C |w:8.7,2.1| Show InChI InChI=1S/C17H22N2O3/c1-12(5-10-16(20)18-22)11-13(2)17(21)14-6-8-15(9-7-14)19(3)4/h5-12,22H,1-4H3,(H,18,20)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	3	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for Biomedical Research Curated by ChEMBL					Assay Description Inhibition of human HDAC1 using rhodamine as substrate after 1 hrs by fluorescence assay				Bioorg Med Chem 19: 4626-34 (2011) Article DOI: 10.1016/j.bmc.2011.06.030 BindingDB Entry DOI: 10.7270/Q2319W8N
					More data for this Ligand-Target Pair
Histone deacetylase 2 (Homo sapiens (Human))	BDBM19130 ((2E,4E,6R)-7-[4-(dimethylamino)phenyl]-N-hydroxy-4...) Show SMILES CC(C=CC(=O)NO)C=C(C)C(=O)c1ccc(cc1)N(C)C |w:8.7,2.1| Show InChI InChI=1S/C17H22N2O3/c1-12(5-10-16(20)18-22)11-13(2)17(21)14-6-8-15(9-7-14)19(3)4/h5-12,22H,1-4H3,(H,18,20)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	4	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for Biomedical Research Curated by ChEMBL					Assay Description Inhibition of human HDAC2 using rhodamine as substrate after 1 hrs by fluorescence assay				Bioorg Med Chem 19: 4626-34 (2011) Article DOI: 10.1016/j.bmc.2011.06.030 BindingDB Entry DOI: 10.7270/Q2319W8N
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase mTOR (Homo sapiens (Human))	BDBM151009 (US8987257, 22) Show SMILES C[C@H]1COCCN1c1nc(N2CCOC[C@@H]2C)c2nc([nH]c2n1)-c1cccc2[nH]ccc12 |r| Show InChI InChI=1S/C23H25N7O2/c1-14-12-31-10-8-29(14)22-19-21(27-23(28-22)30-9-11-32-13-15(30)2)26-20(25-19)17-4-3-5-18-16(17)6-7-24-18/h3-7,14-15H,8-13H2,1-2H3/b20-17-/t14-,15-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	5	n/a	n/a	n/a	n/a	7.5	25
Novartis AG US Patent					Assay Description IC50s for mTOR interacting compounds were assessed using the FRAP1/mTOR TR-FRET tracer assay (Invitrogen by Life Technologies). FRAP1/mTOR (PV4753) a...				US Patent US8987257 (2015) BindingDB Entry DOI: 10.7270/Q2S75F2B
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase mTOR (Homo sapiens (Human))	BDBM151007 (US8987257, 20) Show SMILES C[C@@H]1COCCN1c1nc(nc2[nH]c(nc12)-c1cccc2[nH]ccc12)N1CCOCC1 |r| Show InChI InChI=1S/C22H23N7O2/c1-14-13-31-12-9-29(14)21-18-20(26-22(27-21)28-7-10-30-11-8-28)25-19(24-18)16-3-2-4-17-15(16)5-6-23-17/h2-6,14H,7-13H2,1H3/b19-16-/t14-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	6	n/a	n/a	n/a	n/a	7.5	25
Novartis AG US Patent					Assay Description IC50s for mTOR interacting compounds were assessed using the FRAP1/mTOR TR-FRET tracer assay (Invitrogen by Life Technologies). FRAP1/mTOR (PV4753) a...				US Patent US8987257 (2015) BindingDB Entry DOI: 10.7270/Q2S75F2B
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase mTOR (Homo sapiens (Human))	BDBM151001 (US8987257, 14) Show SMILES C[C@H]1COCCN1c1nc(N2CCOC[C@@H]2C)c2nc([nH]c2n1)-c1ccc2cc[nH]c2c1 |r| Show InChI InChI=1S/C23H25N7O2/c1-14-12-31-9-7-29(14)22-19-21(27-23(28-22)30-8-10-32-13-15(30)2)26-20(25-19)17-4-3-16-5-6-24-18(16)11-17/h3-6,11,14-15H,7-10,12-13H2,1-2H3/b20-17-/t14-,15-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	7	n/a	n/a	n/a	n/a	7.5	25
Novartis AG US Patent					Assay Description IC50s for mTOR interacting compounds were assessed using the FRAP1/mTOR TR-FRET tracer assay (Invitrogen by Life Technologies). FRAP1/mTOR (PV4753) a...				US Patent US8987257 (2015) BindingDB Entry DOI: 10.7270/Q2S75F2B
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase mTOR (Homo sapiens (Human))	BDBM151013 (US8987257, 26) Show SMILES C1CN(CCO1)c1nc(N2CCOCC2)c2nc([nH]c2n1)-c1cccc2[nH]ccc12 Show InChI InChI=1S/C21H23N7O2/c1-2-15(14-4-5-22-16(14)3-1)18-23-17-19(24-18)25-21(28-8-12-30-13-9-28)26-20(17)27-6-10-29-11-7-27/h1-5,22H,6-13H2,(H,23,24,25,26)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	8	n/a	n/a	n/a	n/a	7.5	25
Novartis AG US Patent					Assay Description IC50s for mTOR interacting compounds were assessed using the FRAP1/mTOR TR-FRET tracer assay (Invitrogen by Life Technologies). FRAP1/mTOR (PV4753) a...				US Patent US8987257 (2015) BindingDB Entry DOI: 10.7270/Q2S75F2B
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase mTOR (Homo sapiens (Human))	BDBM151002 (US8987257, 15) Show SMILES C[C@@H]1COCCN1c1nc(N2CCOC[C@H]2C)c2nc([nH]c2n1)-c1cccc2[nH]ccc12 |r| Show InChI InChI=1S/C23H25N7O2/c1-14-12-31-10-8-29(14)22-19-21(27-23(28-22)30-9-11-32-13-15(30)2)26-20(25-19)17-4-3-5-18-16(17)6-7-24-18/h3-7,14-15H,8-13H2,1-2H3/b20-17-/t14-,15-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	9	n/a	n/a	n/a	n/a	7.5	25
Novartis AG US Patent					Assay Description IC50s for mTOR interacting compounds were assessed using the FRAP1/mTOR TR-FRET tracer assay (Invitrogen by Life Technologies). FRAP1/mTOR (PV4753) a...				US Patent US8987257 (2015) BindingDB Entry DOI: 10.7270/Q2S75F2B
					More data for this Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (Homo sapiens (Human))	BDBM151024 (US8987257, 37) Show SMILES OCc1cccc(c1)-c1nc2c(nc(nc2[nH]1)N1CCOCC1)N1CCOCC1 Show InChI InChI=1S/C20H24N6O3/c27-13-14-2-1-3-15(12-14)17-21-16-18(22-17)23-20(26-6-10-29-11-7-26)24-19(16)25-4-8-28-9-5-25/h1-3,12,27H,4-11,13H2,(H,21,22,23,24)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	10	n/a	n/a	n/a	n/a	7.5	4
Novartis AG US Patent					Assay Description PI3K KinaseGlo assay: 50 mL of compound dilutions were dispensed onto black 384-well low volume Non Binding Styrene (NBS) plates (Costar Cat. No. NBS...				US Patent US8987257 (2015) BindingDB Entry DOI: 10.7270/Q2S75F2B
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase mTOR (Homo sapiens (Human))	BDBM151010 (US8987257, 23) Show SMILES C[C@H]1COCCN1c1nc(nc2[nH]c(nc12)-c1cccc2[nH]ccc12)N1CCOCC1 |r| Show InChI InChI=1S/C22H23N7O2/c1-14-13-31-12-9-29(14)21-18-20(26-22(27-21)28-7-10-30-11-8-28)25-19(24-18)16-3-2-4-17-15(16)5-6-23-17/h2-6,14H,7-13H2,1H3/b19-16-/t14-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	14	n/a	n/a	n/a	n/a	7.5	25
Novartis AG US Patent					Assay Description IC50s for mTOR interacting compounds were assessed using the FRAP1/mTOR TR-FRET tracer assay (Invitrogen by Life Technologies). FRAP1/mTOR (PV4753) a...				US Patent US8987257 (2015) BindingDB Entry DOI: 10.7270/Q2S75F2B
					More data for this Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (Homo sapiens (Human))	BDBM150988 (US8987257, 1) Show SMILES C[C@H]1CN(C[C@@H](C)O1)c1nc(N2CCOCC2)c2nc([nH]c2n1)-c1cccc(O)c1 |r| Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	20	n/a	n/a	n/a	n/a	7.5	4
Novartis AG US Patent					Assay Description PI3K KinaseGlo assay: 50 mL of compound dilutions were dispensed onto black 384-well low volume Non Binding Styrene (NBS) plates (Costar Cat. No. NBS...				US Patent US8987257 (2015) BindingDB Entry DOI: 10.7270/Q2S75F2B
					More data for this Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (Homo sapiens (Human))	BDBM151023 (US8987257, 36) Show SMILES Oc1cccc(c1)-c1nc2c(nc(nc2[nH]1)N1CCOCC1)N1CCOCC1 Show InChI InChI=1S/C19H22N6O3/c26-14-3-1-2-13(12-14)16-20-15-17(21-16)22-19(25-6-10-28-11-7-25)23-18(15)24-4-8-27-9-5-24/h1-3,12,26H,4-11H2,(H,20,21,22,23)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	20	n/a	n/a	n/a	n/a	7.5	4
Novartis AG US Patent					Assay Description PI3K KinaseGlo assay: 50 mL of compound dilutions were dispensed onto black 384-well low volume Non Binding Styrene (NBS) plates (Costar Cat. No. NBS...				US Patent US8987257 (2015) BindingDB Entry DOI: 10.7270/Q2S75F2B
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase mTOR (Homo sapiens (Human))	BDBM227484 (US9334271, 5) Show SMILES C[C@H]1COCCN1c1nc(N2CCOC[C@H]2C)c2nc([nH]c2n1)-c1cc(F)cc2[nH]ccc12 |r| Show InChI InChI=1S/C23H24FN7O2/c1-13-11-32-7-5-30(13)22-19-21(28-23(29-22)31-6-8-33-12-14(31)2)27-20(26-19)17-9-15(24)10-18-16(17)3-4-25-18/h3-4,9-10,13-14H,5-8,11-12H2,1-2H3/b20-17-/t13-,14+/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	21	n/a	n/a	n/a	n/a	7.5	25
Novarits AG US Patent					Assay Description 1. 8-point serial dilutions of compounds (10 mM stock) are performed in 90% DMSO in a 384-well "masterplate" and 50 nL is transferred onto 384-well a...				US Patent US9334271 (2016) BindingDB Entry DOI: 10.7270/Q2P55MCT
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase mTOR (Homo sapiens (Human))	BDBM227510 (US9334271, 31) Show SMILES COc1cc(-c2nc3c(nc(nc3[nH]2)N2CCOC[C@@H]2C)N2CCOC[C@H]2C)c2cc[nH]c2c1 |r| Show InChI InChI=1S/C24H27N7O3/c1-14-12-33-8-6-30(14)23-20-22(28-24(29-23)31-7-9-34-13-15(31)2)27-21(26-20)18-10-16(32-3)11-19-17(18)4-5-25-19/h4-5,10-11,14-15H,6-9,12-13H2,1-3H3/b21-18-/t14-,15+/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	28	n/a	n/a	n/a	n/a	7.5	25
Novarits AG US Patent					Assay Description 1. 8-point serial dilutions of compounds (10 mM stock) are performed in 90% DMSO in a 384-well "masterplate" and 50 nL is transferred onto 384-well a...				US Patent US9334271 (2016) BindingDB Entry DOI: 10.7270/Q2P55MCT
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase mTOR (Homo sapiens (Human))	BDBM150993 (US8987257, 6) Show SMILES C[C@H]1COCCN1c1nc(N2CCOC[C@@H]2C)c2nc([nH]c2n1)-c1ccc2[nH]c(=O)[nH]c2c1 |r| Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	30	n/a	n/a	n/a	n/a	7.5	25
Novartis AG US Patent					Assay Description IC50s for mTOR interacting compounds were assessed using the FRAP1/mTOR TR-FRET tracer assay (Invitrogen by Life Technologies). FRAP1/mTOR (PV4753) a...				US Patent US8987257 (2015) BindingDB Entry DOI: 10.7270/Q2S75F2B
					More data for this Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (Homo sapiens (Human))	BDBM151014 (US8987257, 27) Show SMILES C1CN(CCO1)c1nc(N2CCOCC2)c2nc([nH]c2n1)-c1cccc2[nH]ncc12 Show InChI InChI=1S/C20H22N8O2/c1-2-13(14-12-21-26-15(14)3-1)17-22-16-18(23-17)24-20(28-6-10-30-11-7-28)25-19(16)27-4-8-29-9-5-27/h1-3,12H,4-11H2,(H,21,26)(H,22,23,24,25)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	40	n/a	n/a	n/a	n/a	7.5	4
Novartis AG US Patent					Assay Description PI3K KinaseGlo assay: 50 mL of compound dilutions were dispensed onto black 384-well low volume Non Binding Styrene (NBS) plates (Costar Cat. No. NBS...				US Patent US8987257 (2015) BindingDB Entry DOI: 10.7270/Q2S75F2B
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase mTOR (Homo sapiens (Human))	BDBM150989 (US8987257, 2) Show SMILES Oc1cccc(c1)-c1cc2c(nc(nc2[nH]1)N1CCOCC1)N1CCOCC1 Show InChI InChI=1S/C20H23N5O3/c26-15-3-1-2-14(12-15)17-13-16-18(21-17)22-20(25-6-10-28-11-7-25)23-19(16)24-4-8-27-9-5-24/h1-3,12-13,26H,4-11H2,(H,21,22,23)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	40	n/a	n/a	n/a	n/a	7.5	25
Novartis AG US Patent					Assay Description IC50s for mTOR interacting compounds were assessed using the FRAP1/mTOR TR-FRET tracer assay (Invitrogen by Life Technologies). FRAP1/mTOR (PV4753) a...				US Patent US8987257 (2015) BindingDB Entry DOI: 10.7270/Q2S75F2B
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase mTOR (Homo sapiens (Human))	BDBM150995 (US8987257, 8) Show SMILES C1CC2CN(CC1O2)c1nc(nc2[nH]c(nc12)-c1cccc2[nH]ccc12)N1CCOCC1 Show InChI InChI=1S/C23H23N7O2/c1-2-17(16-6-7-24-18(16)3-1)20-25-19-21(26-20)27-23(29-8-10-31-11-9-29)28-22(19)30-12-14-4-5-15(13-30)32-14/h1-3,6-7,14-15H,4-5,8-13H2/b20-17-	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	41	n/a	n/a	n/a	n/a	7.5	25
Novartis AG US Patent					Assay Description IC50s for mTOR interacting compounds were assessed using the FRAP1/mTOR TR-FRET tracer assay (Invitrogen by Life Technologies). FRAP1/mTOR (PV4753) a...				US Patent US8987257 (2015) BindingDB Entry DOI: 10.7270/Q2S75F2B
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase mTOR (Homo sapiens (Human))	BDBM151005 (US8987257, 18) Show SMILES C[C@@H]1COCCN1c1nc(N2CCOC[C@@H]2C)c2nc([nH]c2n1)-c1cccc2[nH]ccc12 |r| Show InChI InChI=1S/C23H25N7O2/c1-14-12-31-10-8-29(14)22-19-21(27-23(28-22)30-9-11-32-13-15(30)2)26-20(25-19)17-4-3-5-18-16(17)6-7-24-18/h3-7,14-15H,8-13H2,1-2H3/b20-17-/t14-,15+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	46	n/a	n/a	n/a	n/a	7.5	25
Novartis AG US Patent					Assay Description IC50s for mTOR interacting compounds were assessed using the FRAP1/mTOR TR-FRET tracer assay (Invitrogen by Life Technologies). FRAP1/mTOR (PV4753) a...				US Patent US8987257 (2015) BindingDB Entry DOI: 10.7270/Q2S75F2B
					More data for this Ligand-Target Pair
Histone deacetylase 6 (Homo sapiens (Human))	BDBM19130 ((2E,4E,6R)-7-[4-(dimethylamino)phenyl]-N-hydroxy-4...) Show SMILES CC(C=CC(=O)NO)C=C(C)C(=O)c1ccc(cc1)N(C)C |w:8.7,2.1| Show InChI InChI=1S/C17H22N2O3/c1-12(5-10-16(20)18-22)11-13(2)17(21)14-6-8-15(9-7-14)19(3)4/h5-12,22H,1-4H3,(H,18,20)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	51	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for Biomedical Research Curated by ChEMBL					Assay Description Inhibition of human HDAC6 using rhodamine as substrate after 1 hrs by fluorescence assay				Bioorg Med Chem 19: 4626-34 (2011) Article DOI: 10.1016/j.bmc.2011.06.030 BindingDB Entry DOI: 10.7270/Q2319W8N
					More data for this Ligand-Target Pair				3D Structure (crystal)
Serine/threonine-protein kinase mTOR (Homo sapiens (Human))	BDBM227494 (US9334271, 15) Show SMILES CC[C@@H]1COCCN1c1nc(N2CCOC[C@H]2C)c2nc([nH]c2n1)-c1cccc2[nH]ccc12 |r| Show InChI InChI=1S/C24H27N7O2/c1-3-16-14-33-12-10-31(16)24-28-22-20(23(29-24)30-9-11-32-13-15(30)2)26-21(27-22)18-5-4-6-19-17(18)7-8-25-19/h4-8,15-16H,3,9-14H2,1-2H3/b21-18-/t15-,16-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	60	n/a	n/a	n/a	n/a	7.5	25
Novarits AG US Patent					Assay Description 1. 8-point serial dilutions of compounds (10 mM stock) are performed in 90% DMSO in a 384-well "masterplate" and 50 nL is transferred onto 384-well a...				US Patent US9334271 (2016) BindingDB Entry DOI: 10.7270/Q2P55MCT
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase mTOR (Homo sapiens (Human))	BDBM227485 (US9334271, 6) Show SMILES C[C@@H]1COCCN1c1nc(N2CCOC[C@H]2C)c2nc([nH]c2n1)-c1cc(CO)cc2[nH]ccc12 |r| Show InChI InChI=1S/C24H27N7O3/c1-14-12-33-7-5-30(14)23-20-22(28-24(29-23)31-6-8-34-13-15(31)2)27-21(26-20)18-9-16(11-32)10-19-17(18)3-4-25-19/h3-4,9-10,14-15,32H,5-8,11-13H2,1-2H3/b21-18-/t14-,15-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	66	n/a	n/a	n/a	n/a	7.5	25
Novarits AG US Patent					Assay Description 1. 8-point serial dilutions of compounds (10 mM stock) are performed in 90% DMSO in a 384-well "masterplate" and 50 nL is transferred onto 384-well a...				US Patent US9334271 (2016) BindingDB Entry DOI: 10.7270/Q2P55MCT
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase mTOR (Homo sapiens (Human))	BDBM227505 (US9334271, 26) Show SMILES C[C@@H]1COCCN1c1nc(nc2[nH]c(nc12)-c1cccc2[nH]ccc12)N1CCO[C@@H](CO)C1 |r| Show InChI InChI=1S/C23H25N7O3/c1-14-13-32-9-8-30(14)22-19-21(27-23(28-22)29-7-10-33-15(11-29)12-31)26-20(25-19)17-3-2-4-18-16(17)5-6-24-18/h2-6,14-15,31H,7-13H2,1H3/b20-17-/t14-,15-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	67	n/a	n/a	n/a	n/a	7.5	25
Novarits AG US Patent					Assay Description 1. 8-point serial dilutions of compounds (10 mM stock) are performed in 90% DMSO in a 384-well "masterplate" and 50 nL is transferred onto 384-well a...				US Patent US9334271 (2016) BindingDB Entry DOI: 10.7270/Q2P55MCT
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase mTOR (Homo sapiens (Human))	BDBM227493 (US9334271, 14) Show SMILES C[C@@H]1COCCN1c1nc(nc2[nH]c(nc12)-c1cccc2[nH]ccc12)N1C2CCC1CC(O)C2 |r,TLB:9:25:33.31.30:27.28,THB:32:31:25:27.28| Show InChI InChI=1S/C25H27N7O2/c1-14-13-34-10-9-31(14)24-21-23(28-22(27-21)19-3-2-4-20-18(19)7-8-26-20)29-25(30-24)32-15-5-6-16(32)12-17(33)11-15/h2-4,7-8,14-17,33H,5-6,9-13H2,1H3/b22-19-/t14-,15?,16?,17?/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	76	n/a	n/a	n/a	n/a	7.5	25
Novarits AG US Patent					Assay Description 1. 8-point serial dilutions of compounds (10 mM stock) are performed in 90% DMSO in a 384-well "masterplate" and 50 nL is transferred onto 384-well a...				US Patent US9334271 (2016) BindingDB Entry DOI: 10.7270/Q2P55MCT
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase mTOR (Homo sapiens (Human))	BDBM227502 (US9334271, 23) Show SMILES C[C@H]1CN(C[C@@H](C)O1)c1nc(N2CCOC[C@H]2C)c2nc([nH]c2n1)-c1cccc2[nH]ccc12 |r| Show InChI InChI=1S/C24H27N7O2/c1-14-13-32-10-9-31(14)23-20-22(28-24(29-23)30-11-15(2)33-16(3)12-30)27-21(26-20)18-5-4-6-19-17(18)7-8-25-19/h4-8,14-16H,9-13H2,1-3H3/b21-18-/t14-,15-,16+/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	78	n/a	n/a	n/a	n/a	7.5	25
Novarits AG US Patent					Assay Description 1. 8-point serial dilutions of compounds (10 mM stock) are performed in 90% DMSO in a 384-well "masterplate" and 50 nL is transferred onto 384-well a...				US Patent US9334271 (2016) BindingDB Entry DOI: 10.7270/Q2P55MCT
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase mTOR (Homo sapiens (Human))	BDBM151011 (US8987257, 24) Show SMILES C[C@H]1COCCN1c1nc(nc2[nH]c(nc12)-c1ccc2cc[nH]c2c1)N1CCOCC1 |r| Show InChI InChI=1S/C22H23N7O2/c1-14-13-31-11-8-29(14)21-18-20(26-22(27-21)28-6-9-30-10-7-28)25-19(24-18)16-3-2-15-4-5-23-17(15)12-16/h2-5,12,14H,6-11,13H2,1H3/b19-16-/t14-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	85	n/a	n/a	n/a	n/a	7.5	25
Novartis AG US Patent					Assay Description IC50s for mTOR interacting compounds were assessed using the FRAP1/mTOR TR-FRET tracer assay (Invitrogen by Life Technologies). FRAP1/mTOR (PV4753) a...				US Patent US8987257 (2015) BindingDB Entry DOI: 10.7270/Q2S75F2B
					More data for this Ligand-Target Pair
Histone deacetylase 8 (Homo sapiens (Human))	BDBM50350236 (CHEMBL1812335) Show SMILES N[C@H](Cc1ccc(Cl)cc1Cl)C(=O)N1Cc2ccccc2C1 |r| Show InChI InChI=1S/C17H16Cl2N2O/c18-14-6-5-11(15(19)8-14)7-16(20)17(22)21-9-12-3-1-2-4-13(12)10-21/h1-6,8,16H,7,9-10,20H2/t16-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	90	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for Biomedical Research Curated by ChEMBL					Assay Description Inhibition of N terminal hexahistidine-tagged human HDAC8 expressed in Sf9 cells after 1 hr by fluorescence assay				Bioorg Med Chem 19: 4626-34 (2011) Article DOI: 10.1016/j.bmc.2011.06.030 BindingDB Entry DOI: 10.7270/Q2319W8N
					More data for this Ligand-Target Pair				3D Structure (crystal)
Serine/threonine-protein kinase mTOR (Homo sapiens (Human))	BDBM227497 (US9334271, 18) Show SMILES C[C@@H]1COCCN1c1nc(nc2[nH]c(nc12)-c1cccc2[nH]ccc12)N1CCN(CC1)C1COC1 |r| Show InChI InChI=1S/C25H28N8O2/c1-16-13-34-12-11-33(16)24-21-23(28-22(27-21)19-3-2-4-20-18(19)5-6-26-20)29-25(30-24)32-9-7-31(8-10-32)17-14-35-15-17/h2-6,16-17H,7-15H2,1H3/b22-19-/t16-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	91	n/a	n/a	n/a	n/a	7.5	25
Novarits AG US Patent					Assay Description 1. 8-point serial dilutions of compounds (10 mM stock) are performed in 90% DMSO in a 384-well "masterplate" and 50 nL is transferred onto 384-well a...				US Patent US9334271 (2016) BindingDB Entry DOI: 10.7270/Q2P55MCT
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase mTOR (Homo sapiens (Human))	BDBM227481 (US9334271, 2) Show SMILES C[C@H]1COCCN1c1nc(N2CCOC[C@H]2C)c2nc([nH]c2n1)-c1cc[nH]n1 |r| Show InChI InChI=1S/C18H22N8O2/c1-11-9-27-7-5-25(11)17-14-16(21-15(20-14)13-3-4-19-24-13)22-18(23-17)26-6-8-28-10-12(26)2/h3-4,11-12H,5-10H2,1-2H3/b15-13-/t11-,12+/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	104	n/a	n/a	n/a	n/a	7.5	25
Novarits AG US Patent					Assay Description 1. 8-point serial dilutions of compounds (10 mM stock) are performed in 90% DMSO in a 384-well "masterplate" and 50 nL is transferred onto 384-well a...				US Patent US9334271 (2016) BindingDB Entry DOI: 10.7270/Q2P55MCT
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase mTOR (Homo sapiens (Human))	BDBM227496 (US9334271, 17) Show SMILES C[C@@H]1COCCN1c1nc(nc2[nH]c(nc12)-c1cccc2[nH]ccc12)N1CC2(C1)CCCOC2 |r| Show InChI InChI=1S/C25H27N7O2/c1-16-12-33-11-9-32(16)23-20-22(28-21(27-20)18-4-2-5-19-17(18)6-8-26-19)29-24(30-23)31-13-25(14-31)7-3-10-34-15-25/h2,4-6,8,16H,3,7,9-15H2,1H3/b21-18-/t16-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	112	n/a	n/a	n/a	n/a	7.5	25
Novarits AG US Patent					Assay Description 1. 8-point serial dilutions of compounds (10 mM stock) are performed in 90% DMSO in a 384-well "masterplate" and 50 nL is transferred onto 384-well a...				US Patent US9334271 (2016) BindingDB Entry DOI: 10.7270/Q2P55MCT
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase mTOR (Homo sapiens (Human))	BDBM227500 (US9334271, 21) Show SMILES CC(C)[C@@H]1COCCN1c1nc(N2CCOC[C@H]2C)c2nc([nH]c2n1)-c1cccc2[nH]ccc12 |r| Show InChI InChI=1S/C25H29N7O2/c1-15(2)20-14-34-12-10-32(20)25-29-23-21(24(30-25)31-9-11-33-13-16(31)3)27-22(28-23)18-5-4-6-19-17(18)7-8-26-19/h4-8,15-16,20H,9-14H2,1-3H3/b22-18-/t16-,20+/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	122	n/a	n/a	n/a	n/a	7.5	25
Novarits AG US Patent					Assay Description 1. 8-point serial dilutions of compounds (10 mM stock) are performed in 90% DMSO in a 384-well "masterplate" and 50 nL is transferred onto 384-well a...				US Patent US9334271 (2016) BindingDB Entry DOI: 10.7270/Q2P55MCT
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase mTOR (Homo sapiens (Human))	BDBM151006 (US8987257, 19) Show SMILES C[C@@H]1COCCN1c1nc(N2CCOC[C@H]2C)c2nc([nH]c2n1)-c1cc(CO)ccc1F |r| Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	134	n/a	n/a	n/a	n/a	7.5	25
Novartis AG US Patent					Assay Description IC50s for mTOR interacting compounds were assessed using the FRAP1/mTOR TR-FRET tracer assay (Invitrogen by Life Technologies). FRAP1/mTOR (PV4753) a...				US Patent US8987257 (2015) BindingDB Entry DOI: 10.7270/Q2S75F2B
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase mTOR (Homo sapiens (Human))	BDBM227480 (US9334271, 1) Show SMILES C[C@@H]1COCCN1c1nc(N2CCOC[C@H]2C)c2nc([nH]c2n1)-c1ccccn1 |r| Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	139	n/a	n/a	n/a	n/a	7.5	25
Novarits AG US Patent					Assay Description 1. 8-point serial dilutions of compounds (10 mM stock) are performed in 90% DMSO in a 384-well "masterplate" and 50 nL is transferred onto 384-well a...				US Patent US9334271 (2016) BindingDB Entry DOI: 10.7270/Q2P55MCT
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase mTOR (Homo sapiens (Human))	BDBM227492 (US9334271, 13) Show SMILES C[C@@H]1COCCN1c1nc(nc2[nH]c(nc12)-c1cccc2[nH]ccc12)N1C2CCC1CC(O)C2 |r,TLB:32:31:25:27.28,9:25:33.31.30:27.28| Show InChI InChI=1S/C25H27N7O2/c1-14-13-34-10-9-31(14)24-21-23(28-22(27-21)19-3-2-4-20-18(19)7-8-26-20)29-25(30-24)32-15-5-6-16(32)12-17(33)11-15/h2-4,7-8,14-17,33H,5-6,9-13H2,1H3/b22-19-/t14-,15?,16?,17?/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	143	n/a	n/a	n/a	n/a	7.5	25
Novarits AG US Patent					Assay Description 1. 8-point serial dilutions of compounds (10 mM stock) are performed in 90% DMSO in a 384-well "masterplate" and 50 nL is transferred onto 384-well a...				US Patent US9334271 (2016) BindingDB Entry DOI: 10.7270/Q2P55MCT
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase mTOR (Homo sapiens (Human))	BDBM150992 (US8987257, 5) Show SMILES C[C@H]1COCCN1c1nc(nc2[nH]c(nc12)-c1ccnc2[nH]ccc12)N1CCC(F)(F)CC1 |r| Show InChI InChI=1S/C22H22F2N8O/c1-13-12-33-11-10-32(13)20-16-19(29-21(30-20)31-8-4-22(23,24)5-9-31)28-18(27-16)15-3-7-26-17-14(15)2-6-25-17/h2-3,6-7,13H,4-5,8-12H2,1H3/b18-15-/t13-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	150	n/a	n/a	n/a	n/a	7.5	25
Novartis AG US Patent					Assay Description IC50s for mTOR interacting compounds were assessed using the FRAP1/mTOR TR-FRET tracer assay (Invitrogen by Life Technologies). FRAP1/mTOR (PV4753) a...				US Patent US8987257 (2015) BindingDB Entry DOI: 10.7270/Q2S75F2B
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase mTOR (Homo sapiens (Human))	BDBM151003 (US8987257, 16) Show SMILES C[C@H]1COCCN1c1nc(nc2[nH]c(nc12)-c1cccc2[nH]ccc12)N1CCC(O)CC1 |r| Show InChI InChI=1S/C23H25N7O2/c1-14-13-32-12-11-30(14)22-19-21(27-23(28-22)29-9-6-15(31)7-10-29)26-20(25-19)17-3-2-4-18-16(17)5-8-24-18/h2-5,8,14-15,31H,6-7,9-13H2,1H3/b20-17-/t14-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	160	n/a	n/a	n/a	n/a	7.5	25
Novartis AG US Patent					Assay Description IC50s for mTOR interacting compounds were assessed using the FRAP1/mTOR TR-FRET tracer assay (Invitrogen by Life Technologies). FRAP1/mTOR (PV4753) a...				US Patent US8987257 (2015) BindingDB Entry DOI: 10.7270/Q2S75F2B
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase mTOR (Homo sapiens (Human))	BDBM227482 (US9334271, 3) Show SMILES C[C@@H]1COCCN1c1nc(nc2[nH]c(nc12)-c1cccc2[nH]ccc12)N1CCCOCC1 |r| Show InChI InChI=1S/C23H25N7O2/c1-15-14-32-13-10-30(15)22-19-21(27-23(28-22)29-8-3-11-31-12-9-29)26-20(25-19)17-4-2-5-18-16(17)6-7-24-18/h2,4-7,15H,3,8-14H2,1H3/b20-17-/t15-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	164	n/a	n/a	n/a	n/a	7.5	25
Novarits AG US Patent					Assay Description 1. 8-point serial dilutions of compounds (10 mM stock) are performed in 90% DMSO in a 384-well "masterplate" and 50 nL is transferred onto 384-well a...				US Patent US9334271 (2016) BindingDB Entry DOI: 10.7270/Q2P55MCT
					More data for this Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (Homo sapiens (Human))	BDBM151006 (US8987257, 19) Show SMILES C[C@@H]1COCCN1c1nc(N2CCOC[C@H]2C)c2nc([nH]c2n1)-c1cc(CO)ccc1F |r| Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	170	n/a	n/a	n/a	n/a	7.5	4
Novartis AG US Patent					Assay Description PI3K KinaseGlo assay: 50 mL of compound dilutions were dispensed onto black 384-well low volume Non Binding Styrene (NBS) plates (Costar Cat. No. NBS...				US Patent US8987257 (2015) BindingDB Entry DOI: 10.7270/Q2S75F2B
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase mTOR (Homo sapiens (Human))	BDBM151012 (US8987257, 25) Show SMILES COC1CCN(CC1)c1nc(N2CCOCC2)c2nc([nH]c2n1)-c1cccc2[nH]ccc12 Show InChI InChI=1S/C23H27N7O2/c1-31-15-6-9-30(10-7-15)23-27-21-19(22(28-23)29-11-13-32-14-12-29)25-20(26-21)17-3-2-4-18-16(17)5-8-24-18/h2-5,8,15,24H,6-7,9-14H2,1H3,(H,25,26,27,28)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	172	n/a	n/a	n/a	n/a	7.5	25
Novartis AG US Patent					Assay Description IC50s for mTOR interacting compounds were assessed using the FRAP1/mTOR TR-FRET tracer assay (Invitrogen by Life Technologies). FRAP1/mTOR (PV4753) a...				US Patent US8987257 (2015) BindingDB Entry DOI: 10.7270/Q2S75F2B
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase mTOR (Homo sapiens (Human))	BDBM227486 (US9334271, 7) Show SMILES C[C@H]1COCCN1c1nc(N2CCOC[C@H]2C)c2nc([nH]c2n1)-c1ccccn1 |r| Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	184	n/a	n/a	n/a	n/a	7.5	25
Novarits AG US Patent					Assay Description 1. 8-point serial dilutions of compounds (10 mM stock) are performed in 90% DMSO in a 384-well "masterplate" and 50 nL is transferred onto 384-well a...				US Patent US9334271 (2016) BindingDB Entry DOI: 10.7270/Q2P55MCT
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase mTOR (Homo sapiens (Human))	BDBM227491 (US9334271, 12) Show SMILES CCC[C@@H]1COCCN1c1nc(N2CCOC[C@H]2C)c2nc([nH]c2n1)-c1cccc2[nH]ccc12 |r| Show InChI InChI=1S/C25H29N7O2/c1-3-5-17-15-34-13-11-32(17)25-29-23-21(24(30-25)31-10-12-33-14-16(31)2)27-22(28-23)19-6-4-7-20-18(19)8-9-26-20/h4,6-9,16-17H,3,5,10-15H2,1-2H3/b22-19-/t16-,17-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	194	n/a	n/a	n/a	n/a	7.5	25
Novarits AG US Patent					Assay Description 1. 8-point serial dilutions of compounds (10 mM stock) are performed in 90% DMSO in a 384-well "masterplate" and 50 nL is transferred onto 384-well a...				US Patent US9334271 (2016) BindingDB Entry DOI: 10.7270/Q2P55MCT
					More data for this Ligand-Target Pair
Histone deacetylase 8 (Homo sapiens (Human))	BDBM50350235 (CHEMBL1812334) Show SMILES N[C@H](Cc1cccc(Cl)c1)C(=O)N1CCN(CC1)C(=O)c1cc(F)ccc1F |r| Show InChI InChI=1S/C20H20ClF2N3O2/c21-14-3-1-2-13(10-14)11-18(24)20(28)26-8-6-25(7-9-26)19(27)16-12-15(22)4-5-17(16)23/h1-5,10,12,18H,6-9,11,24H2/t18-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	200	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for Biomedical Research Curated by ChEMBL					Assay Description Inhibition of N terminal hexahistidine-tagged human HDAC8 expressed in Sf9 cells after 1 hr by fluorescence assay				Bioorg Med Chem 19: 4626-34 (2011) Article DOI: 10.1016/j.bmc.2011.06.030 BindingDB Entry DOI: 10.7270/Q2319W8N
					More data for this Ligand-Target Pair				3D Structure (crystal)
Serine/threonine-protein kinase mTOR (Homo sapiens (Human))	BDBM151008 (US8987257, 21) Show SMILES C[C@@H]1COCCN1c1nc(nc2[nH]c(nc12)-c1ccc2cc[nH]c2c1)N1CCOCC1 |r| Show InChI InChI=1S/C22H23N7O2/c1-14-13-31-11-8-29(14)21-18-20(26-22(27-21)28-6-9-30-10-7-28)25-19(24-18)16-3-2-15-4-5-23-17(15)12-16/h2-5,12,14H,6-11,13H2,1H3/b19-16+/t14-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	237	n/a	n/a	n/a	n/a	7.5	25
Novartis AG US Patent					Assay Description IC50s for mTOR interacting compounds were assessed using the FRAP1/mTOR TR-FRET tracer assay (Invitrogen by Life Technologies). FRAP1/mTOR (PV4753) a...				US Patent US8987257 (2015) BindingDB Entry DOI: 10.7270/Q2S75F2B
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase mTOR (Homo sapiens (Human))	BDBM227498 (US9334271, 19) Show SMILES C[C@@H]1COCCN1c1nc(nc2[nH]c(nc12)-c1cccc2[nH]ccc12)N1CC2COCC2C1 |r| Show InChI InChI=1S/C24H25N7O2/c1-14-11-32-8-7-31(14)23-20-22(28-24(29-23)30-9-15-12-33-13-16(15)10-30)27-21(26-20)18-3-2-4-19-17(18)5-6-25-19/h2-6,14-16H,7-13H2,1H3/b21-18-/t14-,15?,16?/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	296	n/a	n/a	n/a	n/a	7.5	25
Novarits AG US Patent					Assay Description 1. 8-point serial dilutions of compounds (10 mM stock) are performed in 90% DMSO in a 384-well "masterplate" and 50 nL is transferred onto 384-well a...				US Patent US9334271 (2016) BindingDB Entry DOI: 10.7270/Q2P55MCT
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase mTOR (Homo sapiens (Human))	BDBM227495 (US9334271, 16) Show SMILES C[C@@H]1COCCN1c1nc(nc2[nH]c(nc12)-c1cccc2[nH]ccc12)N1CCN(C)CC1 |r| Show InChI InChI=1S/C23H26N8O/c1-15-14-32-13-12-31(15)22-19-21(27-23(28-22)30-10-8-29(2)9-11-30)26-20(25-19)17-4-3-5-18-16(17)6-7-24-18/h3-7,15H,8-14H2,1-2H3/b20-17-/t15-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	308	n/a	n/a	n/a	n/a	7.5	25
Novarits AG US Patent					Assay Description 1. 8-point serial dilutions of compounds (10 mM stock) are performed in 90% DMSO in a 384-well "masterplate" and 50 nL is transferred onto 384-well a...				US Patent US9334271 (2016) BindingDB Entry DOI: 10.7270/Q2P55MCT
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase mTOR (Homo sapiens (Human))	BDBM151014 (US8987257, 27) Show SMILES C1CN(CCO1)c1nc(N2CCOCC2)c2nc([nH]c2n1)-c1cccc2[nH]ncc12 Show InChI InChI=1S/C20H22N8O2/c1-2-13(14-12-21-26-15(14)3-1)17-22-16-18(23-17)24-20(28-6-10-30-11-7-28)25-19(16)27-4-8-29-9-5-27/h1-3,12H,4-11H2,(H,21,26)(H,22,23,24,25)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	340	n/a	n/a	n/a	n/a	7.5	25
Novartis AG US Patent					Assay Description IC50s for mTOR interacting compounds were assessed using the FRAP1/mTOR TR-FRET tracer assay (Invitrogen by Life Technologies). FRAP1/mTOR (PV4753) a...				US Patent US8987257 (2015) BindingDB Entry DOI: 10.7270/Q2S75F2B
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase mTOR (Homo sapiens (Human))	BDBM227489 (US9334271, 10) Show SMILES C[C@H]1COCCN1c1nc(N2CCOC[C@@H]2C)c2nc([nH]c2n1)-c1cc[nH]n1 |r| Show InChI InChI=1S/C18H22N8O2/c1-11-9-27-7-5-25(11)17-14-16(21-15(20-14)13-3-4-19-24-13)22-18(23-17)26-6-8-28-10-12(26)2/h3-4,11-12H,5-10H2,1-2H3/b15-13+/t11-,12-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	343	n/a	n/a	n/a	n/a	7.5	25
Novarits AG US Patent					Assay Description 1. 8-point serial dilutions of compounds (10 mM stock) are performed in 90% DMSO in a 384-well "masterplate" and 50 nL is transferred onto 384-well a...				US Patent US9334271 (2016) BindingDB Entry DOI: 10.7270/Q2P55MCT
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase mTOR (Homo sapiens (Human))	BDBM227509 (US9334271, 30) Show SMILES C[C@H]1COCCN1c1nc(N2CCOC[C@@H]2C)c2nc([nH]c2n1)-c1ccc(cc1)-c1ncc[nH]1 |r| Show InChI InChI=1S/C24H26N8O2/c1-15-13-33-11-9-31(15)23-19-22(29-24(30-23)32-10-12-34-14-16(32)2)28-21(27-19)18-5-3-17(4-6-18)20-25-7-8-26-20/h3-8,15-16H,9-14H2,1-2H3/t15-,16-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	364	n/a	n/a	n/a	n/a	7.5	25
Novarits AG US Patent					Assay Description 1. 8-point serial dilutions of compounds (10 mM stock) are performed in 90% DMSO in a 384-well "masterplate" and 50 nL is transferred onto 384-well a...				US Patent US9334271 (2016) BindingDB Entry DOI: 10.7270/Q2P55MCT
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase mTOR (Homo sapiens (Human))	BDBM227503 (US9334271, 24) Show SMILES C[C@@H]1COCCN1c1nc(nc2[nH]c(nc12)-c1cccc2[nH]ccc12)N1CCC11CCOCC1 |r| Show InChI InChI=1S/C25H27N7O2/c1-16-15-34-14-11-31(16)23-20-22(28-21(27-20)18-3-2-4-19-17(18)5-9-26-19)29-24(30-23)32-10-6-25(32)7-12-33-13-8-25/h2-5,9,16H,6-8,10-15H2,1H3/b21-18-/t16-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	369	n/a	n/a	n/a	n/a	7.5	25
Novarits AG US Patent					Assay Description 1. 8-point serial dilutions of compounds (10 mM stock) are performed in 90% DMSO in a 384-well "masterplate" and 50 nL is transferred onto 384-well a...				US Patent US9334271 (2016) BindingDB Entry DOI: 10.7270/Q2P55MCT
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase mTOR (Homo sapiens (Human))	BDBM151015 (US8987257, 28) Show SMILES C1CN(CCO1)c1nc(N2CCOCC2)c2nc([nH]c2n1)-c1ccc2cc[nH]c2c1 Show InChI InChI=1S/C21H23N7O2/c1-2-15(13-16-14(1)3-4-22-16)18-23-17-19(24-18)25-21(28-7-11-30-12-8-28)26-20(17)27-5-9-29-10-6-27/h1-4,13,22H,5-12H2,(H,23,24,25,26)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	372	n/a	n/a	n/a	n/a	7.5	25
Novartis AG US Patent					Assay Description IC50s for mTOR interacting compounds were assessed using the FRAP1/mTOR TR-FRET tracer assay (Invitrogen by Life Technologies). FRAP1/mTOR (PV4753) a...				US Patent US8987257 (2015) BindingDB Entry DOI: 10.7270/Q2S75F2B
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase mTOR (Homo sapiens (Human))	BDBM151020 (US8987257, 33) Show SMILES CS(=O)(=O)Nc1cccc(c1)-c1nc2c(nc(nc2[nH]1)N1CCOCC1)N1CCOCC1 Show InChI InChI=1S/C20H25N7O4S/c1-32(28,29)25-15-4-2-3-14(13-15)17-21-16-18(22-17)23-20(27-7-11-31-12-8-27)24-19(16)26-5-9-30-10-6-26/h2-4,13,25H,5-12H2,1H3,(H,21,22,23,24)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	380	n/a	n/a	n/a	n/a	7.5	25
Novartis AG US Patent					Assay Description IC50s for mTOR interacting compounds were assessed using the FRAP1/mTOR TR-FRET tracer assay (Invitrogen by Life Technologies). FRAP1/mTOR (PV4753) a...				US Patent US8987257 (2015) BindingDB Entry DOI: 10.7270/Q2S75F2B
					More data for this Ligand-Target Pair

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