Compile Data Set for Download or QSAR

Found 1162 hits with Last Name = 'roux' and Initial = 'f'   

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
Insulin-degrading enzyme (Homo sapiens (Human))	BDBM50427703 (CHEMBL2324220) Show SMILES NC(N)=NCCC[C@H](NC(=O)[C@@H](CC(=O)NO)Cc1ccc2ccccc2c1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(O)=O)C(N)=O |r,wU:7.7,45.48,11.11,wD:31.32,(15.26,-7.72,;16.62,-8.43,;17.92,-7.6,;16.69,-9.97,;15.39,-10.79,;15.46,-12.33,;14.16,-13.16,;14.24,-14.7,;12.94,-15.53,;11.61,-14.76,;11.61,-13.22,;10.27,-15.53,;10.27,-17.07,;8.94,-17.84,;7.6,-17.07,;8.94,-19.38,;7.6,-20.16,;8.97,-14.76,;8.94,-13.22,;7.58,-12.47,;7.55,-10.93,;8.87,-10.13,;8.84,-8.59,;10.15,-7.8,;11.51,-8.53,;11.55,-10.08,;10.22,-10.88,;10.26,-12.42,;15.6,-15.4,;15.66,-16.95,;16.9,-14.58,;18.26,-15.29,;18.34,-16.83,;19.7,-17.53,;21.15,-17.03,;22.08,-18.26,;21.2,-19.52,;21.54,-21.02,;20.42,-22.07,;18.95,-21.62,;18.6,-20.12,;19.73,-19.07,;19.56,-14.46,;19.49,-12.92,;20.92,-15.17,;22.22,-14.34,;22.16,-12.8,;23.45,-11.98,;23.38,-10.44,;22.02,-9.73,;24.68,-9.61,;23.58,-15.05,;24.88,-14.22,;23.66,-16.59,)| Show InChI InChI=1S/C37H45N9O8/c38-33(50)28(13-14-32(48)49)43-36(53)30(18-25-20-42-27-9-4-3-8-26(25)27)45-35(52)29(10-5-15-41-37(39)40)44-34(51)24(19-31(47)46-54)17-21-11-12-22-6-1-2-7-23(22)16-21/h1-4,6-9,11-12,16,20,24,28-30,42,54H,5,10,13-15,17-19H2,(H2,38,50)(H,43,53)(H,44,51)(H,45,52)(H,46,47)(H,48,49)(H4,39,40,41)/t24-,28+,29+,30+/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.70	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Univ. Lille Curated by ChEMBL					Assay Description Inhibition of human recombinant IDE expressed in CHO cells in presence of [125I]-insulin by HTRF assay				Eur J Med Chem 179: 557-566 (2019) Article DOI: 10.1016/j.ejmech.2019.06.057 BindingDB Entry DOI: 10.7270/Q2XS5ZT5
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase mTOR (Homo sapiens (Human))	BDBM174595 (US9102670, 14a) Show SMILES COc1ccc(cc1C(O)=O)-c1ccc2c(nc(nc2n1)N1CCOC[C@@H]1C)N1CCOC[C@@H]1C |r| Show InChI InChI=1S/C25H29N5O5/c1-15-13-34-10-8-29(15)23-18-5-6-20(17-4-7-21(33-3)19(12-17)24(31)32)26-22(18)27-25(28-23)30-9-11-35-14-16(30)2/h4-7,12,15-16H,8-11,13-14H2,1-3H3,(H,31,32)/t15-,16-/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	0.150	n/a	n/a	n/a	n/a	n/a	25
KUDOS PHARMACEUTICALS LIMITED US Patent					Assay Description The assay used AlphaScreen technology (Gray et al., Analytical Biochemistry, 2003, 313: 234-245) to determine the ability of test compounds to inhibi...				US Patent US9102670 (2015) BindingDB Entry DOI: 10.7270/Q26M35MZ
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase mTOR (Homo sapiens (Human))	BDBM174368 (US9102670, 1cg) Show SMILES C[C@H]1CN(C[C@@H](C)O1)c1nc(N2CCOC[C@@H]2C)c2ccc(nc2n1)-c1ccc(O)cc1 |r| Show InChI InChI=1S/C24H29N5O3/c1-15-14-31-11-10-29(15)23-20-8-9-21(18-4-6-19(30)7-5-18)25-22(20)26-24(27-23)28-12-16(2)32-17(3)13-28/h4-9,15-17,30H,10-14H2,1-3H3/t15-,16-,17+/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	0.260	n/a	n/a	n/a	n/a	n/a	25
KUDOS PHARMACEUTICALS LIMITED US Patent					Assay Description The assay used AlphaScreen technology (Gray et al., Analytical Biochemistry, 2003, 313: 234-245) to determine the ability of test compounds to inhibi...				US Patent US9102670 (2015) BindingDB Entry DOI: 10.7270/Q26M35MZ
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase mTOR (Homo sapiens (Human))	BDBM174414 (US9102670, 1du) Show SMILES C[C@H]1COCCN1c1nc(N2CCOC[C@@H]2C)c2ccc(nc2n1)-c1ccc(CNS(C)(=O)=O)cc1 |r| Show InChI InChI=1S/C25H32N6O4S/c1-17-15-34-12-10-30(17)24-21-8-9-22(20-6-4-19(5-7-20)14-26-36(3,32)33)27-23(21)28-25(29-24)31-11-13-35-16-18(31)2/h4-9,17-18,26H,10-16H2,1-3H3/t17-,18-/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	0.390	n/a	n/a	n/a	n/a	n/a	25
KUDOS PHARMACEUTICALS LIMITED US Patent					Assay Description The assay used AlphaScreen technology (Gray et al., Analytical Biochemistry, 2003, 313: 234-245) to determine the ability of test compounds to inhibi...				US Patent US9102670 (2015) BindingDB Entry DOI: 10.7270/Q26M35MZ
					More data for this Ligand-Target Pair
cGMP-specific 3',5'-cyclic phosphodiesterase (Bos taurus)	BDBM50382480 (CHEMBL2022215) Show SMILES CC(C)(C)OC(=O)NCCN1CC[C@H](C1)N1CC(=O)N2[C@H](Cc3c([nH]c4ccccc34)[C@H]2c2ccc3OCOc3c2)C1=O |r| Show InChI InChI=1S/C32H37N5O6/c1-32(2,3)43-31(40)33-11-13-35-12-10-20(16-35)36-17-27(38)37-24(30(36)39)15-22-21-6-4-5-7-23(21)34-28(22)29(37)19-8-9-25-26(14-19)42-18-41-25/h4-9,14,20,24,29,34H,10-13,15-18H2,1-3H3,(H,33,40)/t20-,24-,29-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	n/a
INSERM Curated by ChEMBL					Assay Description Inhibition of bovine PDE5 after 24 hrs by time-resolved fluorescence resonance energy transfer assay				J Med Chem 55: 1274-86 (2012) Article DOI: 10.1021/jm201422e BindingDB Entry DOI: 10.7270/Q2WW7JPW
					More data for this Ligand-Target Pair
Neprilysin (Homo sapiens (Human))	BDBM21641 (2-(2-benzyl-3-sulfanylpropanamido)acetic acid | CH...) Show SMILES OC(=O)CNC(=O)C(CS)Cc1ccccc1 Show InChI InChI=1S/C12H15NO3S/c14-11(15)7-13-12(16)10(8-17)6-9-4-2-1-3-5-9/h1-5,10,17H,6-8H2,(H,13,16)(H,14,15)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	n/a
INSERM Curated by ChEMBL					Assay Description Inhibition of human NEP-mediated amyloid beta hydrolysis				Eur J Med Chem 79: 184-93 (2014) Article DOI: 10.1016/j.ejmech.2014.04.009 BindingDB Entry DOI: 10.7270/Q27H1M34
					More data for this Ligand-Target Pair				3D Structure (crystal)
cGMP-specific 3',5'-cyclic phosphodiesterase (Bos taurus)	BDBM50382484 (CHEMBL2022213) Show SMILES Cn1ccnc1CN1CC[C@H](C1)N1CC(=O)N2[C@H](Cc3c([nH]c4ccccc34)[C@H]2c2ccc3OCOc3c2)C1=O |r| Show InChI InChI=1S/C30H30N6O4/c1-33-11-9-31-26(33)15-34-10-8-19(14-34)35-16-27(37)36-23(30(35)38)13-21-20-4-2-3-5-22(20)32-28(21)29(36)18-6-7-24-25(12-18)40-17-39-24/h2-7,9,11-12,19,23,29,32H,8,10,13-17H2,1H3/t19-,23-,29-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	n/a
INSERM Curated by ChEMBL					Assay Description Inhibition of bovine PDE5 after 24 hrs by time-resolved fluorescence resonance energy transfer assay				J Med Chem 55: 1274-86 (2012) Article DOI: 10.1021/jm201422e BindingDB Entry DOI: 10.7270/Q2WW7JPW
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase mTOR (Homo sapiens (Human))	BDBM174467 (US9102670, 4a) Show SMILES CNCc1ccc(cc1)-c1ccc2c(nc(nc2n1)N1CCOC[C@@H]1C)N1CCOC[C@@H]1C |r| Show InChI InChI=1S/C25H32N6O2/c1-17-15-32-12-10-30(17)24-21-8-9-22(20-6-4-19(5-7-20)14-26-3)27-23(21)28-25(29-24)31-11-13-33-16-18(31)2/h4-9,17-18,26H,10-16H2,1-3H3/t17-,18-/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	1.60	n/a	n/a	n/a	n/a	n/a	25
KUDOS PHARMACEUTICALS LIMITED US Patent					Assay Description The assay used AlphaScreen technology (Gray et al., Analytical Biochemistry, 2003, 313: 234-245) to determine the ability of test compounds to inhibi...				US Patent US9102670 (2015) BindingDB Entry DOI: 10.7270/Q26M35MZ
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase mTOR (Homo sapiens (Human))	BDBM174288 (US9102670, 1c) Show SMILES CCC1CCCCN1c1nc(N2CCOC[C@@H]2C)c2ccc(nc2n1)-c1ccc(OC)c(CO)c1 |r| Show InChI InChI=1S/C27H35N5O3/c1-4-21-7-5-6-12-32(21)27-29-25-22(26(30-27)31-13-14-35-17-18(31)2)9-10-23(28-25)19-8-11-24(34-3)20(15-19)16-33/h8-11,15,18,21,33H,4-7,12-14,16-17H2,1-3H3/t18-,21?/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	1.84	n/a	n/a	n/a	n/a	n/a	n/a
KUDOS PHARMACEUTICALS LIMITED US Patent					Assay Description For mTOR enzyme activity assays, mTOR protein was isolated from HeLa cell cytoplasmic extract by immunoprecipitation, and activity determined essenti...				US Patent US9102670 (2015) BindingDB Entry DOI: 10.7270/Q26M35MZ
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase mTOR (Homo sapiens (Human))	BDBM174287 (US9102670, 1b) Show SMILES COc1ccc(cc1CO)-c1ccc2c(nc(nc2n1)N1C[C@H](C)O[C@H](C)C1)N1CCOC[C@@H]1C |r| Show InChI InChI=1S/C26H33N5O4/c1-16-15-34-10-9-31(16)25-21-6-7-22(19-5-8-23(33-4)20(11-19)14-32)27-24(21)28-26(29-25)30-12-17(2)35-18(3)13-30/h5-8,11,16-18,32H,9-10,12-15H2,1-4H3/t16-,17-,18+/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	1.85	n/a	n/a	n/a	n/a	n/a	n/a
KUDOS PHARMACEUTICALS LIMITED US Patent					Assay Description For mTOR enzyme activity assays, mTOR protein was isolated from HeLa cell cytoplasmic extract by immunoprecipitation, and activity determined essenti...				US Patent US9102670 (2015) BindingDB Entry DOI: 10.7270/Q26M35MZ
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase mTOR (Homo sapiens (Human))	BDBM174471 (US9102670, 4e) Show SMILES C[C@H]1COCCN1c1nc(N2CCOC[C@@H]2C)c2ccc(nc2n1)-c1ccc(CNC2CCOCC2)cc1 |r| Show InChI InChI=1S/C29H38N6O3/c1-20-18-37-15-11-34(20)28-25-7-8-26(31-27(25)32-29(33-28)35-12-16-38-19-21(35)2)23-5-3-22(4-6-23)17-30-24-9-13-36-14-10-24/h3-8,20-21,24,30H,9-19H2,1-2H3/t20-,21-/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	1.90	n/a	n/a	n/a	n/a	n/a	25
KUDOS PHARMACEUTICALS LIMITED US Patent					Assay Description The assay used AlphaScreen technology (Gray et al., Analytical Biochemistry, 2003, 313: 234-245) to determine the ability of test compounds to inhibi...				US Patent US9102670 (2015) BindingDB Entry DOI: 10.7270/Q26M35MZ
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase mTOR (Homo sapiens (Human))	BDBM174472 (US9102670, 4f) Show SMILES C[C@H]1COCCN1c1nc(N2CCOC[C@@H]2C)c2ccc(nc2n1)-c1ccc(CNCCO)cc1 |r| Show InChI InChI=1S/C26H34N6O3/c1-18-16-34-13-10-31(18)25-22-7-8-23(21-5-3-20(4-6-21)15-27-9-12-33)28-24(22)29-26(30-25)32-11-14-35-17-19(32)2/h3-8,18-19,27,33H,9-17H2,1-2H3/t18-,19-/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	1.97	n/a	n/a	n/a	n/a	n/a	n/a
KUDOS PHARMACEUTICALS LIMITED US Patent					Assay Description For mTOR enzyme activity assays, mTOR protein was isolated from HeLa cell cytoplasmic extract by immunoprecipitation, and activity determined essenti...				US Patent US9102670 (2015) BindingDB Entry DOI: 10.7270/Q26M35MZ
					More data for this Ligand-Target Pair
cGMP-specific 3',5'-cyclic phosphodiesterase (Bos taurus)	BDBM50382483 (CHEMBL2022212) Show SMILES O=C1CN([C@@H]2CCN(Cc3ccccn3)C2)C(=O)[C@H]2Cc3c([nH]c4ccccc34)[C@H](N12)c1ccc2OCOc2c1 |r| Show InChI InChI=1S/C31H29N5O4/c37-28-17-35(21-10-12-34(16-21)15-20-5-3-4-11-32-20)31(38)25-14-23-22-6-1-2-7-24(22)33-29(23)30(36(25)28)19-8-9-26-27(13-19)40-18-39-26/h1-9,11,13,21,25,30,33H,10,12,14-18H2/t21-,25-,30-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2	n/a	n/a	n/a	n/a	n/a	n/a
INSERM Curated by ChEMBL					Assay Description Inhibition of bovine PDE5 after 24 hrs by time-resolved fluorescence resonance energy transfer assay				J Med Chem 55: 1274-86 (2012) Article DOI: 10.1021/jm201422e BindingDB Entry DOI: 10.7270/Q2WW7JPW
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase mTOR (Homo sapiens (Human))	BDBM174293 (US9102670, 1h) Show SMILES C[C@H]1COCCN1c1nc(N2CCOC[C@@H]2C)c2ccc(nc2n1)-c1cccc(O)c1 |r| Show InChI InChI=1S/C23H27N5O3/c1-15-13-30-10-8-27(15)22-19-6-7-20(17-4-3-5-18(29)12-17)24-21(19)25-23(26-22)28-9-11-31-14-16(28)2/h3-7,12,15-16,29H,8-11,13-14H2,1-2H3/t15-,16-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	2.10	n/a	n/a	n/a	n/a	n/a	25
KUDOS PHARMACEUTICALS LIMITED US Patent					Assay Description The assay used AlphaScreen technology (Gray et al., Analytical Biochemistry, 2003, 313: 234-245) to determine the ability of test compounds to inhibi...				US Patent US9102670 (2015) BindingDB Entry DOI: 10.7270/Q26M35MZ
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase mTOR (Homo sapiens (Human))	BDBM174289 (US9102670, 1d) Show SMILES C[C@H]1COCCN1c1nc(N2CCOC[C@@H]2C)c2ccc(nc2n1)-c1ccccc1 |r| Show InChI InChI=1S/C23H27N5O2/c1-16-14-29-12-10-27(16)22-19-8-9-20(18-6-4-3-5-7-18)24-21(19)25-23(26-22)28-11-13-30-15-17(28)2/h3-9,16-17H,10-15H2,1-2H3/t16-,17-/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	2.45	n/a	n/a	n/a	n/a	n/a	n/a
KUDOS PHARMACEUTICALS LIMITED US Patent					Assay Description For mTOR enzyme activity assays, mTOR protein was isolated from HeLa cell cytoplasmic extract by immunoprecipitation, and activity determined essenti...				US Patent US9102670 (2015) BindingDB Entry DOI: 10.7270/Q26M35MZ
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase mTOR (Homo sapiens (Human))	BDBM174686 (US9102670, 18ca) Show SMILES COc1ccc(cc1CO)-c1ccc2c(nc(nc2n1)N1CCNCC1)N1CCOC[C@@H]1C |r| Show InChI InChI=1S/C24H30N6O3/c1-16-15-33-12-11-30(16)23-19-4-5-20(17-3-6-21(32-2)18(13-17)14-31)26-22(19)27-24(28-23)29-9-7-25-8-10-29/h3-6,13,16,25,31H,7-12,14-15H2,1-2H3/t16-/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	2.60	n/a	n/a	n/a	n/a	n/a	25
KUDOS PHARMACEUTICALS LIMITED US Patent					Assay Description The assay used AlphaScreen technology (Gray et al., Analytical Biochemistry, 2003, 313: 234-245) to determine the ability of test compounds to inhibi...				US Patent US9102670 (2015) BindingDB Entry DOI: 10.7270/Q26M35MZ
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase mTOR (Homo sapiens (Human))	BDBM174413 (US9102670, 1dt) Show SMILES C[C@H]1COCCN1c1nc(N2CCOC[C@@H]2C)c2ccc(nc2n1)-c1ccc2CNC(=O)c2c1 |r| Show InChI InChI=1S/C25H28N6O3/c1-15-13-33-9-7-30(15)23-19-5-6-21(17-3-4-18-12-26-24(32)20(18)11-17)27-22(19)28-25(29-23)31-8-10-34-14-16(31)2/h3-6,11,15-16H,7-10,12-14H2,1-2H3,(H,26,32)/t15-,16-/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	2.60	n/a	n/a	n/a	n/a	n/a	25
KUDOS PHARMACEUTICALS LIMITED US Patent					Assay Description The assay used AlphaScreen technology (Gray et al., Analytical Biochemistry, 2003, 313: 234-245) to determine the ability of test compounds to inhibi...				US Patent US9102670 (2015) BindingDB Entry DOI: 10.7270/Q26M35MZ
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase mTOR (Homo sapiens (Human))	BDBM174347 (US9102670, 1bl) Show SMILES C[C@H]1COCCN1c1nc(N2CCOC[C@@H]2C)c2ccc(nc2n1)-c1ccc(cc1)C#N |r| Show InChI InChI=1S/C24H26N6O2/c1-16-14-31-11-9-29(16)23-20-7-8-21(19-5-3-18(13-25)4-6-19)26-22(20)27-24(28-23)30-10-12-32-15-17(30)2/h3-8,16-17H,9-12,14-15H2,1-2H3/t16-,17-/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	2.70	n/a	n/a	n/a	n/a	n/a	25
KUDOS PHARMACEUTICALS LIMITED US Patent					Assay Description The assay used AlphaScreen technology (Gray et al., Analytical Biochemistry, 2003, 313: 234-245) to determine the ability of test compounds to inhibi...				US Patent US9102670 (2015) BindingDB Entry DOI: 10.7270/Q26M35MZ
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase mTOR (Homo sapiens (Human))	BDBM174472 (US9102670, 4f) Show SMILES C[C@H]1COCCN1c1nc(N2CCOC[C@@H]2C)c2ccc(nc2n1)-c1ccc(CNCCO)cc1 |r| Show InChI InChI=1S/C26H34N6O3/c1-18-16-34-13-10-31(18)25-22-7-8-23(21-5-3-20(4-6-21)15-27-9-12-33)28-24(22)29-26(30-25)32-11-14-35-17-19(32)2/h3-8,18-19,27,33H,9-17H2,1-2H3/t18-,19-/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	<2.70	n/a	n/a	n/a	n/a	n/a	25
KUDOS PHARMACEUTICALS LIMITED US Patent					Assay Description The assay used AlphaScreen technology (Gray et al., Analytical Biochemistry, 2003, 313: 234-245) to determine the ability of test compounds to inhibi...				US Patent US9102670 (2015) BindingDB Entry DOI: 10.7270/Q26M35MZ
					More data for this Ligand-Target Pair
cGMP-specific 3',5'-cyclic phosphodiesterase (Bos taurus)	BDBM50382482 (CHEMBL2022214) Show SMILES CN(C)C(=O)CN1CC[C@H](C1)N1CC(=O)N2[C@H](Cc3c([nH]c4ccccc34)[C@H]2c2ccc3OCOc3c2)C1=O |r| Show InChI InChI=1S/C29H31N5O5/c1-31(2)25(35)14-32-10-9-18(13-32)33-15-26(36)34-22(29(33)37)12-20-19-5-3-4-6-21(19)30-27(20)28(34)17-7-8-23-24(11-17)39-16-38-23/h3-8,11,18,22,28,30H,9-10,12-16H2,1-2H3/t18-,22-,28-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3	n/a	n/a	n/a	n/a	n/a	n/a
INSERM Curated by ChEMBL					Assay Description Inhibition of bovine PDE5 after 24 hrs by time-resolved fluorescence resonance energy transfer assay				J Med Chem 55: 1274-86 (2012) Article DOI: 10.1021/jm201422e BindingDB Entry DOI: 10.7270/Q2WW7JPW
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase mTOR (Homo sapiens (Human))	BDBM174712 (US9102670, 18db) Show SMILES CNCCOc1nc(N2CCOC[C@@H]2C)c2ccc(nc2n1)-c1ccc(OC)c(CO)c1 |r| Show InChI InChI=1S/C23H29N5O4/c1-15-14-31-11-9-28(15)22-18-5-6-19(16-4-7-20(30-3)17(12-16)13-29)25-21(18)26-23(27-22)32-10-8-24-2/h4-7,12,15,24,29H,8-11,13-14H2,1-3H3/t15-/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	3.10	n/a	n/a	n/a	n/a	n/a	25
KUDOS PHARMACEUTICALS LIMITED US Patent					Assay Description The assay used AlphaScreen technology (Gray et al., Analytical Biochemistry, 2003, 313: 234-245) to determine the ability of test compounds to inhibi...				US Patent US9102670 (2015) BindingDB Entry DOI: 10.7270/Q26M35MZ
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase mTOR (Homo sapiens (Human))	BDBM50429706 (CHEMBL2336320 | US9102670, 14b) Show SMILES COc1ccc(cc1C(N)=O)-c1ccc2c(nc(nc2n1)N1CCOC[C@@H]1C)N1CCOC[C@@H]1C |r| Show InChI InChI=1S/C25H30N6O4/c1-15-13-34-10-8-30(15)24-18-5-6-20(17-4-7-21(33-3)19(12-17)22(26)32)27-23(18)28-25(29-24)31-9-11-35-14-16(31)2/h4-7,12,15-16H,8-11,13-14H2,1-3H3,(H2,26,32)/t15-,16-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	US Patent	n/a	n/a	3.20	n/a	n/a	n/a	n/a	n/a	25
KUDOS PHARMACEUTICALS LIMITED US Patent					Assay Description The assay used AlphaScreen technology (Gray et al., Analytical Biochemistry, 2003, 313: 234-245) to determine the ability of test compounds to inhibi...				US Patent US9102670 (2015) BindingDB Entry DOI: 10.7270/Q26M35MZ
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase mTOR (Homo sapiens (Human))	BDBM174418 (US9102670, 1dy) Show SMILES C[C@H]1COCCN1c1nc(N2CCOC[C@@H]2C)c2ccc(nc2n1)-c1ccc2CC(=O)Nc2c1 |r| Show InChI InChI=1S/C25H28N6O3/c1-15-13-33-9-7-30(15)24-19-5-6-20(17-3-4-18-12-22(32)26-21(18)11-17)27-23(19)28-25(29-24)31-8-10-34-14-16(31)2/h3-6,11,15-16H,7-10,12-14H2,1-2H3,(H,26,32)/t15-,16-/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	3.5	n/a	n/a	n/a	n/a	n/a	25
KUDOS PHARMACEUTICALS LIMITED US Patent					Assay Description The assay used AlphaScreen technology (Gray et al., Analytical Biochemistry, 2003, 313: 234-245) to determine the ability of test compounds to inhibi...				US Patent US9102670 (2015) BindingDB Entry DOI: 10.7270/Q26M35MZ
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase mTOR (Homo sapiens (Human))	BDBM174514 (US9102670, 4av) Show SMILES CCN(CC)CCCNCc1cc(ccc1OC)-c1ccc2c(nc(nc2n1)N1CCOC[C@@H]1C)N1CCOC[C@@H]1C |r| Show InChI InChI=1S/C32H47N7O3/c1-6-37(7-2)14-8-13-33-20-26-19-25(9-12-29(26)40-5)28-11-10-27-30(34-28)35-32(39-16-18-42-22-24(39)4)36-31(27)38-15-17-41-21-23(38)3/h9-12,19,23-24,33H,6-8,13-18,20-22H2,1-5H3/t23-,24-/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	3.80	n/a	n/a	n/a	n/a	n/a	25
KUDOS PHARMACEUTICALS LIMITED US Patent					Assay Description The assay used AlphaScreen technology (Gray et al., Analytical Biochemistry, 2003, 313: 234-245) to determine the ability of test compounds to inhibi...				US Patent US9102670 (2015) BindingDB Entry DOI: 10.7270/Q26M35MZ
					More data for this Ligand-Target Pair
Insulin-degrading enzyme (Homo sapiens (Human))	BDBM50525490 (CHEMBL4437643) Show SMILES COC(=O)NC[C@@H](Cc1cnc2ccccc2c1)c1ccc(OCCCCCc2ccc(NC(=O)[C@H](C3CCCCC3)N3CCC[C@H](N)C3=O)cc2)cc1 |r| Show InChI InChI=1S/C44H55N5O5/c1-53-44(52)47-30-36(28-32-27-35-14-7-8-16-40(35)46-29-32)33-19-23-38(24-20-33)54-26-9-3-4-11-31-17-21-37(22-18-31)48-42(50)41(34-12-5-2-6-13-34)49-25-10-15-39(45)43(49)51/h7-8,14,16-24,27,29,34,36,39,41H,2-6,9-13,15,25-26,28,30,45H2,1H3,(H,47,52)(H,48,50)/t36-,39+,41+/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	4	n/a	n/a	n/a	n/a	n/a	n/a
Univ. Lille Curated by ChEMBL					Assay Description Inhibition of recombinant IDE exosite (unknown origin) expressed in Escherichia coli using insulin as substrate incubated for 4 hrs by AlphaLisa assa...				Eur J Med Chem 179: 557-566 (2019) Article DOI: 10.1016/j.ejmech.2019.06.057 BindingDB Entry DOI: 10.7270/Q2XS5ZT5
					More data for this Ligand-Target Pair				3D Structure (crystal)
Serine/threonine-protein kinase mTOR (Homo sapiens (Human))	BDBM174602 (US9102670, 15a) Show SMILES C[C@H]1COCCN1c1nc(N2CCOC[C@@H]2C)c2ccc(nc2n1)-c1cccc(NS(=O)(=O)CCO)c1 |r| Show InChI InChI=1S/C25H32N6O5S/c1-17-15-35-11-8-30(17)24-21-6-7-22(19-4-3-5-20(14-19)29-37(33,34)13-10-32)26-23(21)27-25(28-24)31-9-12-36-16-18(31)2/h3-7,14,17-18,29,32H,8-13,15-16H2,1-2H3/t17-,18-/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	4.30	n/a	n/a	n/a	n/a	n/a	25
KUDOS PHARMACEUTICALS LIMITED US Patent					Assay Description The assay used AlphaScreen technology (Gray et al., Analytical Biochemistry, 2003, 313: 234-245) to determine the ability of test compounds to inhibi...				US Patent US9102670 (2015) BindingDB Entry DOI: 10.7270/Q26M35MZ
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase mTOR (Homo sapiens (Human))	BDBM174290 (US9102670, 1e) Show SMILES C[C@H]1COCCN1c1nc(N2CCOC[C@@H]2C)c2ccc(nc2n1)-c1ccc(O)cc1 |r| Show InChI InChI=1S/C23H27N5O3/c1-15-13-30-11-9-27(15)22-19-7-8-20(17-3-5-18(29)6-4-17)24-21(19)25-23(26-22)28-10-12-31-14-16(28)2/h3-8,15-16,29H,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 Similars	US Patent	n/a	n/a	4.40	n/a	n/a	n/a	n/a	n/a	25
KUDOS PHARMACEUTICALS LIMITED US Patent					Assay Description The assay used AlphaScreen technology (Gray et al., Analytical Biochemistry, 2003, 313: 234-245) to determine the ability of test compounds to inhibi...				US Patent US9102670 (2015) BindingDB Entry DOI: 10.7270/Q26M35MZ
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase mTOR (Homo sapiens (Human))	BDBM174360 (US9102670, 1by) Show SMILES C[C@H]1CN(C[C@@H](C)O1)c1nc(N2CCOC[C@@H]2C)c2ccc(nc2n1)-c1ccc(CO)cc1 |r| Show InChI InChI=1S/C25H31N5O3/c1-16-15-32-11-10-30(16)24-21-8-9-22(20-6-4-19(14-31)5-7-20)26-23(21)27-25(28-24)29-12-17(2)33-18(3)13-29/h4-9,16-18,31H,10-15H2,1-3H3/t16-,17-,18+/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	4.60	n/a	n/a	n/a	n/a	n/a	25
KUDOS PHARMACEUTICALS LIMITED US Patent					Assay Description The assay used AlphaScreen technology (Gray et al., Analytical Biochemistry, 2003, 313: 234-245) to determine the ability of test compounds to inhibi...				US Patent US9102670 (2015) BindingDB Entry DOI: 10.7270/Q26M35MZ
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase mTOR (Homo sapiens (Human))	BDBM174703 (US9102670, 18cs) Show SMILES COc1ccc(cc1CO)-c1ccc2c(nc(nc2n1)N(CCO)C(C)C)N1CCOC[C@@H]1C |r| Show InChI InChI=1S/C25H33N5O4/c1-16(2)29(9-11-31)25-27-23-20(24(28-25)30-10-12-34-15-17(30)3)6-7-21(26-23)18-5-8-22(33-4)19(13-18)14-32/h5-8,13,16-17,31-32H,9-12,14-15H2,1-4H3/t17-/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	4.70	n/a	n/a	n/a	n/a	n/a	25
KUDOS PHARMACEUTICALS LIMITED US Patent					Assay Description The assay used AlphaScreen technology (Gray et al., Analytical Biochemistry, 2003, 313: 234-245) to determine the ability of test compounds to inhibi...				US Patent US9102670 (2015) BindingDB Entry DOI: 10.7270/Q26M35MZ
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase mTOR (Homo sapiens (Human))	BDBM174439 (US9102670, 3e) Show SMILES C[C@H]1COCCN1c1nc(N2CCOC[C@@H]2C)c2ccc(nc2n1)-c1cccc(c1)C(=O)NCCF |r| Show InChI InChI=1S/C26H31FN6O3/c1-17-15-35-12-10-32(17)24-21-6-7-22(19-4-3-5-20(14-19)25(34)28-9-8-27)29-23(21)30-26(31-24)33-11-13-36-16-18(33)2/h3-7,14,17-18H,8-13,15-16H2,1-2H3,(H,28,34)/t17-,18-/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	4.70	n/a	n/a	n/a	n/a	n/a	25
KUDOS PHARMACEUTICALS LIMITED US Patent					Assay Description The assay used AlphaScreen technology (Gray et al., Analytical Biochemistry, 2003, 313: 234-245) to determine the ability of test compounds to inhibi...				US Patent US9102670 (2015) BindingDB Entry DOI: 10.7270/Q26M35MZ
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase mTOR (Homo sapiens (Human))	BDBM174424 (US9102670, 1ee) Show SMILES C[C@H]1COCCN1c1nc(nc2nc(ccc12)-c1cccc(NS(C)(=O)=O)c1)N1CCOCC1 |r| Show InChI InChI=1S/C23H28N6O4S/c1-16-15-33-13-10-29(16)22-19-6-7-20(17-4-3-5-18(14-17)27-34(2,30)31)24-21(19)25-23(26-22)28-8-11-32-12-9-28/h3-7,14,16,27H,8-13,15H2,1-2H3/t16-/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	4.80	n/a	n/a	n/a	n/a	n/a	25
KUDOS PHARMACEUTICALS LIMITED US Patent					Assay Description The assay used AlphaScreen technology (Gray et al., Analytical Biochemistry, 2003, 313: 234-245) to determine the ability of test compounds to inhibi...				US Patent US9102670 (2015) BindingDB Entry DOI: 10.7270/Q26M35MZ
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase mTOR (Homo sapiens (Human))	BDBM174767 (US9102670, 1de) Show SMILES C[C@H]1COCCN1c1nc(N2CCOC[C@@H]2C)c2ccc(nc2n1)-c1ccc2c(NCCNC2=O)c1 Show InChI InChI=1S/C26H31N7O3/c1-16-14-35-11-9-32(16)24-20-5-6-21(18-3-4-19-22(13-18)27-7-8-28-25(19)34)29-23(20)30-26(31-24)33-10-12-36-15-17(33)2/h3-6,13,16-17,27H,7-12,14-15H2,1-2H3,(H,28,34)/t16-,17-/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	4.90	n/a	n/a	n/a	n/a	n/a	25
KUDOS PHARMACEUTICALS LIMITED US Patent					Assay Description The assay used AlphaScreen technology (Gray et al., Analytical Biochemistry, 2003, 313: 234-245) to determine the ability of test compounds to inhibi...				US Patent US9102670 (2015) BindingDB Entry DOI: 10.7270/Q26M35MZ
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase mTOR (Homo sapiens (Human))	BDBM174291 (US9102670, 1f) Show SMILES C[C@H]1COCCN1c1nc(N2CCOC[C@@H]2C)c2ccc(nc2n1)-c1ccc(C)cc1 |r| Show InChI InChI=1S/C24H29N5O2/c1-16-4-6-19(7-5-16)21-9-8-20-22(25-21)26-24(29-11-13-31-15-18(29)3)27-23(20)28-10-12-30-14-17(28)2/h4-9,17-18H,10-15H2,1-3H3/t17-,18-/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	n/a	25
KUDOS PHARMACEUTICALS LIMITED US Patent					Assay Description The assay used AlphaScreen technology (Gray et al., Analytical Biochemistry, 2003, 313: 234-245) to determine the ability of test compounds to inhibi...				US Patent US9102670 (2015) BindingDB Entry DOI: 10.7270/Q26M35MZ
					More data for this Ligand-Target Pair
cGMP-specific 3',5'-cyclic phosphodiesterase (Bos taurus)	BDBM14777 ((2R,8R)-2-(2H-1,3-benzodioxol-5-yl)-6-methyl-3,6,1...) Show SMILES [H][C@]12Cc3c([nH]c4ccccc34)[C@H](N1C(=O)CN(C)C2=O)c1ccc2OCOc2c1 |r| Show InChI InChI=1S/C22H19N3O4/c1-24-10-19(26)25-16(22(24)27)9-14-13-4-2-3-5-15(13)23-20(14)21(25)12-6-7-17-18(8-12)29-11-28-17/h2-8,16,21,23H,9-11H2,1H3/t16-,21-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article PubMed	n/a	n/a	5	n/a	n/a	n/a	n/a	n/a	n/a
INSERM Curated by ChEMBL					Assay Description Inhibition of bovine PDE5 after 24 hrs by time-resolved fluorescence resonance energy transfer assay				J Med Chem 55: 1274-86 (2012) Article DOI: 10.1021/jm201422e BindingDB Entry DOI: 10.7270/Q2WW7JPW
					More data for this Ligand-Target Pair				3D Structure (crystal)
Serine/threonine-protein kinase mTOR (Homo sapiens (Human))	BDBM174357 (US9102670, 1bv) Show SMILES C[C@H]1COCCN1c1nc(N2CCOC[C@@H]2C)c2ccc(nc2n1)-c1ccoc1 |r| Show InChI InChI=1S/C21H25N5O3/c1-14-11-28-9-6-25(14)20-17-3-4-18(16-5-8-27-13-16)22-19(17)23-21(24-20)26-7-10-29-12-15(26)2/h3-5,8,13-15H,6-7,9-12H2,1-2H3/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	n/a	25
KUDOS PHARMACEUTICALS LIMITED US Patent					Assay Description The assay used AlphaScreen technology (Gray et al., Analytical Biochemistry, 2003, 313: 234-245) to determine the ability of test compounds to inhibi...				US Patent US9102670 (2015) BindingDB Entry DOI: 10.7270/Q26M35MZ
					More data for this Ligand-Target Pair
cGMP-specific 3',5'-cyclic phosphodiesterase (Bos taurus)	BDBM50126458 ((6R,12aR)-6-Benzo[1,3]dioxol-5-yl-2-((R)-1-benzyl-...) Show SMILES O=C1CN([C@@H]2CCN(Cc3ccccc3)C2)C(=O)[C@H]2Cc3c([nH]c4ccccc34)[C@H](N12)c1ccc2OCOc2c1 Show InChI InChI=1S/C32H30N4O4/c37-29-18-35(22-12-13-34(17-22)16-20-6-2-1-3-7-20)32(38)26-15-24-23-8-4-5-9-25(23)33-30(24)31(36(26)29)21-10-11-27-28(14-21)40-19-39-27/h1-11,14,22,26,31,33H,12-13,15-19H2/t22-,26-,31-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5	n/a	n/a	n/a	n/a	n/a	n/a
INSERM Curated by ChEMBL					Assay Description Inhibition of bovine PDE5 after 24 hrs by time-resolved fluorescence resonance energy transfer assay				J Med Chem 55: 1274-86 (2012) Article DOI: 10.1021/jm201422e BindingDB Entry DOI: 10.7270/Q2WW7JPW
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase mTOR (Homo sapiens (Human))	BDBM174699 (US9102670, 18co) Show SMILES COc1ccc(cc1CO)-c1ccc2c(nc(nc2n1)N1CCNC(=O)C1C)N1CCOC[C@@H]1C |r| Show InChI InChI=1S/C25H30N6O4/c1-15-14-35-11-10-30(15)23-19-5-6-20(17-4-7-21(34-3)18(12-17)13-32)27-22(19)28-25(29-23)31-9-8-26-24(33)16(31)2/h4-7,12,15-16,32H,8-11,13-14H2,1-3H3,(H,26,33)/t15-,16?/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	5.20	n/a	n/a	n/a	n/a	n/a	25
KUDOS PHARMACEUTICALS LIMITED US Patent					Assay Description The assay used AlphaScreen technology (Gray et al., Analytical Biochemistry, 2003, 313: 234-245) to determine the ability of test compounds to inhibi...				US Patent US9102670 (2015) BindingDB Entry DOI: 10.7270/Q26M35MZ
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase mTOR (Homo sapiens (Human))	BDBM174441 (US9102670, 3g) Show SMILES C[C@H]1COCCN1c1nc(N2CCOC[C@@H]2C)c2ccc(nc2n1)-c1cccc(c1)C(=O)N1CC[C@@H](O)C1 |r| Show InChI InChI=1S/C28H34N6O4/c1-18-16-37-12-10-33(18)26-23-6-7-24(29-25(23)30-28(31-26)34-11-13-38-17-19(34)2)20-4-3-5-21(14-20)27(36)32-9-8-22(35)15-32/h3-7,14,18-19,22,35H,8-13,15-17H2,1-2H3/t18-,19-,22+/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	5.20	n/a	n/a	n/a	n/a	n/a	25
KUDOS PHARMACEUTICALS LIMITED US Patent					Assay Description The assay used AlphaScreen technology (Gray et al., Analytical Biochemistry, 2003, 313: 234-245) to determine the ability of test compounds to inhibi...				US Patent US9102670 (2015) BindingDB Entry DOI: 10.7270/Q26M35MZ
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase mTOR (Homo sapiens (Human))	BDBM60569 (US9102670, 1dn) Show SMILES COc1ccc(cc1C(N)=O)-c1ccc2c(nc(nc2n1)N1CCSCC1)N1CCOC[C@@H]1C |r| Show InChI InChI=1S/C24H28N6O3S/c1-15-14-33-10-7-30(15)23-17-4-5-19(16-3-6-20(32-2)18(13-16)21(25)31)26-22(17)27-24(28-23)29-8-11-34-12-9-29/h3-6,13,15H,7-12,14H2,1-2H3,(H2,25,31)/t15-/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	5.5	n/a	n/a	n/a	n/a	n/a	25
KUDOS PHARMACEUTICALS LIMITED US Patent					Assay Description The assay used AlphaScreen technology (Gray et al., Analytical Biochemistry, 2003, 313: 234-245) to determine the ability of test compounds to inhibi...				US Patent US9102670 (2015) BindingDB Entry DOI: 10.7270/Q26M35MZ
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase mTOR (Homo sapiens (Human))	BDBM174294 (US9102670, 1i) Show SMILES C[C@H]1COCCN1c1nc(N2CCOC[C@@H]2C)c2ccc(nc2n1)-c1cccc(CO)c1 |r| Show InChI InChI=1S/C24H29N5O3/c1-16-14-31-10-8-28(16)23-20-6-7-21(19-5-3-4-18(12-19)13-30)25-22(20)26-24(27-23)29-9-11-32-15-17(29)2/h3-7,12,16-17,30H,8-11,13-15H2,1-2H3/t16-,17-/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	5.60	n/a	n/a	n/a	n/a	n/a	25
KUDOS PHARMACEUTICALS LIMITED US Patent					Assay Description The assay used AlphaScreen technology (Gray et al., Analytical Biochemistry, 2003, 313: 234-245) to determine the ability of test compounds to inhibi...				US Patent US9102670 (2015) BindingDB Entry DOI: 10.7270/Q26M35MZ
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase mTOR (Homo sapiens (Human))	BDBM174700 (US9102670, 18cp) Show SMILES COc1ccc(cc1CO)-c1ccc2c(nc(N[C@H](C)C(N)=O)nc2n1)N1CCOC[C@@H]1C |r| Show InChI InChI=1S/C23H28N6O4/c1-13-12-33-9-8-29(13)22-17-5-6-18(15-4-7-19(32-3)16(10-15)11-30)26-21(17)27-23(28-22)25-14(2)20(24)31/h4-7,10,13-14,30H,8-9,11-12H2,1-3H3,(H2,24,31)(H,25,26,27,28)/t13-,14+/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	5.70	n/a	n/a	n/a	n/a	n/a	25
KUDOS PHARMACEUTICALS LIMITED US Patent					Assay Description The assay used AlphaScreen technology (Gray et al., Analytical Biochemistry, 2003, 313: 234-245) to determine the ability of test compounds to inhibi...				US Patent US9102670 (2015) BindingDB Entry DOI: 10.7270/Q26M35MZ
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase mTOR (Homo sapiens (Human))	BDBM174296 (US9102670, 1l) Show SMILES COc1ccc(cc1CO)-c1ccc2c(nc(nc2n1)N1CCOCC1)N1CCOC[C@@H]1C |r| Show InChI InChI=1S/C24H29N5O4/c1-16-15-33-12-9-29(16)23-19-4-5-20(17-3-6-21(31-2)18(13-17)14-30)25-22(19)26-24(27-23)28-7-10-32-11-8-28/h3-6,13,16,30H,7-12,14-15H2,1-2H3/t16-/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	5.70	n/a	n/a	n/a	n/a	n/a	25
KUDOS PHARMACEUTICALS LIMITED US Patent					Assay Description The assay used AlphaScreen technology (Gray et al., Analytical Biochemistry, 2003, 313: 234-245) to determine the ability of test compounds to inhibi...				US Patent US9102670 (2015) BindingDB Entry DOI: 10.7270/Q26M35MZ
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase mTOR (Homo sapiens (Human))	BDBM174327 (US9102670, 1ar) Show SMILES C[C@H]1COCCN1c1nc(N2CCOC[C@@H]2C)c2ccc(nc2n1)-c1ccncc1 |r| Show InChI InChI=1S/C22H26N6O2/c1-15-13-29-11-9-27(15)21-18-3-4-19(17-5-7-23-8-6-17)24-20(18)25-22(26-21)28-10-12-30-14-16(28)2/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 Similars	US Patent	n/a	n/a	6	n/a	n/a	n/a	n/a	n/a	25
KUDOS PHARMACEUTICALS LIMITED US Patent					Assay Description The assay used AlphaScreen technology (Gray et al., Analytical Biochemistry, 2003, 313: 234-245) to determine the ability of test compounds to inhibi...				US Patent US9102670 (2015) BindingDB Entry DOI: 10.7270/Q26M35MZ
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase mTOR (Homo sapiens (Human))	BDBM174702 (US9102670, 18cr) Show SMILES COc1ccc(cc1CO)-c1ccc2c(nc(nc2n1)N(C)CCO)N1CCOC[C@@H]1C |r| Show InChI InChI=1S/C23H29N5O4/c1-15-14-32-11-9-28(15)22-18-5-6-19(16-4-7-20(31-3)17(12-16)13-30)24-21(18)25-23(26-22)27(2)8-10-29/h4-7,12,15,29-30H,8-11,13-14H2,1-3H3/t15-/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	6.30	n/a	n/a	n/a	n/a	n/a	25
KUDOS PHARMACEUTICALS LIMITED US Patent					Assay Description The assay used AlphaScreen technology (Gray et al., Analytical Biochemistry, 2003, 313: 234-245) to determine the ability of test compounds to inhibi...				US Patent US9102670 (2015) BindingDB Entry DOI: 10.7270/Q26M35MZ
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase mTOR (Homo sapiens (Human))	BDBM174364 (US9102670, 1cc) Show SMILES COc1ccc(cc1F)-c1ccc2c(nc(nc2n1)N1C[C@H](C)O[C@H](C)C1)N1CCOC[C@@H]1C |r| Show InChI InChI=1S/C25H30FN5O3/c1-15-14-33-10-9-31(15)24-19-6-7-21(18-5-8-22(32-4)20(26)11-18)27-23(19)28-25(29-24)30-12-16(2)34-17(3)13-30/h5-8,11,15-17H,9-10,12-14H2,1-4H3/t15-,16-,17+/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	6.40	n/a	n/a	n/a	n/a	n/a	25
KUDOS PHARMACEUTICALS LIMITED US Patent					Assay Description The assay used AlphaScreen technology (Gray et al., Analytical Biochemistry, 2003, 313: 234-245) to determine the ability of test compounds to inhibi...				US Patent US9102670 (2015) BindingDB Entry DOI: 10.7270/Q26M35MZ
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase mTOR (Homo sapiens (Human))	BDBM60571 (US9102670, 1dp) Show SMILES COc1ccc(cc1C(N)=O)-c1ccc2c(nc(nc2n1)N1CCOCC1)N1CCOC[C@@H]1C |r| Show InChI InChI=1S/C24H28N6O4/c1-15-14-34-12-9-30(15)23-17-4-5-19(16-3-6-20(32-2)18(13-16)21(25)31)26-22(17)27-24(28-23)29-7-10-33-11-8-29/h3-6,13,15H,7-12,14H2,1-2H3,(H2,25,31)/t15-/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	6.70	n/a	n/a	n/a	n/a	n/a	25
KUDOS PHARMACEUTICALS LIMITED US Patent					Assay Description The assay used AlphaScreen technology (Gray et al., Analytical Biochemistry, 2003, 313: 234-245) to determine the ability of test compounds to inhibi...				US Patent US9102670 (2015) BindingDB Entry DOI: 10.7270/Q26M35MZ
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase mTOR (Homo sapiens (Human))	BDBM60572 (US9102670, 1az) Show SMILES C[C@H]1COCCN1c1nc(N2CCOC[C@@H]2C)c2ccc(nc2n1)-c1ccc(N)cc1 |r| Show InChI InChI=1S/C23H28N6O2/c1-15-13-30-11-9-28(15)22-19-7-8-20(17-3-5-18(24)6-4-17)25-21(19)26-23(27-22)29-10-12-31-14-16(29)2/h3-8,15-16H,9-14,24H2,1-2H3/t15-,16-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	6.87	n/a	n/a	n/a	n/a	n/a	25
KUDOS PHARMACEUTICALS LIMITED US Patent					Assay Description The assay used AlphaScreen technology (Gray et al., Analytical Biochemistry, 2003, 313: 234-245) to determine the ability of test compounds to inhibi...				US Patent US9102670 (2015) BindingDB Entry DOI: 10.7270/Q26M35MZ
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase mTOR (Homo sapiens (Human))	BDBM174314 (US9102670, 1ad) Show SMILES C[C@H]1COCCN1c1nc(N2CCOC[C@@H]2C)c2ccc(nc2n1)-c1ccc(F)c(c1)C(O)=O |r| Show InChI InChI=1S/C24H26FN5O4/c1-14-12-33-9-7-29(14)22-17-4-6-20(16-3-5-19(25)18(11-16)23(31)32)26-21(17)27-24(28-22)30-8-10-34-13-15(30)2/h3-6,11,14-15H,7-10,12-13H2,1-2H3,(H,31,32)/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	6.90	n/a	n/a	n/a	n/a	n/a	25
KUDOS PHARMACEUTICALS LIMITED US Patent					Assay Description The assay used AlphaScreen technology (Gray et al., Analytical Biochemistry, 2003, 313: 234-245) to determine the ability of test compounds to inhibi...				US Patent US9102670 (2015) BindingDB Entry DOI: 10.7270/Q26M35MZ
					More data for this Ligand-Target Pair
Glutaminase kidney isoform, mitochondrial (Homo sapiens (Human))	BDBM109086 (US10793535, Cmpd ID 727 | US8604016, 670 | US99382...) Show SMILES FC(F)(F)Oc1cccc(CC(=O)Nc2ccc(CCCCc3nnc(NC(=O)Cc4ccccn4)s3)nn2)c1 Show InChI InChI=1S/C26H24F3N7O3S/c27-26(28,29)39-20-9-5-6-17(14-20)15-22(37)31-21-12-11-18(33-34-21)7-1-2-10-24-35-36-25(40-24)32-23(38)16-19-8-3-4-13-30-19/h3-6,8-9,11-14H,1-2,7,10,15-16H2,(H,31,34,37)(H,32,36,38)	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	7	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of recombinant 6His-tagged GLS1 KGA isoform (unknown origin) (63 to 669 residues) expressed in Escherichia coli using glutamine as substra...				J Med Chem 62: 6540-6560 (2019) Article DOI: 10.1021/acs.jmedchem.9b00260 BindingDB Entry DOI: 10.7270/Q2QN6B4W
					More data for this Ligand-Target Pair				3D Structure (crystal)
Glutaminase kidney isoform, mitochondrial (Homo sapiens (Human))	BDBM50514979 (CHEMBL4457936) Show SMILES O=C(CC1CCOCC1)Nc1nnc(s1)N1CC[C@H](C1)Nc1nnc(NC(=O)Cc2ccccc2)s1 |r| Show InChI InChI=1S/C23H28N8O3S2/c32-18(12-15-4-2-1-3-5-15)25-21-28-27-20(35-21)24-17-6-9-31(14-17)23-30-29-22(36-23)26-19(33)13-16-7-10-34-11-8-16/h1-5,16-17H,6-14H2,(H,24,27)(H,25,28,32)(H,26,29,33)/t17-/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	7	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of recombinant 6His-tagged GLS1 KGA isoform (unknown origin) (63 to 669 residues) expressed in Escherichia coli using glutamine as substra...				J Med Chem 62: 6540-6560 (2019) Article DOI: 10.1021/acs.jmedchem.9b00260 BindingDB Entry DOI: 10.7270/Q2QN6B4W
					More data for this Ligand-Target Pair

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