Compile Data Set for Download or QSAR

Found 732 hits with Last Name = 'lu' and Initial = 'ap'   

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
Serine/threonine-protein kinase mTOR (Homo sapiens (Human))	BDBM315477 (US10172858, Table 1.1 | US10172858, Table 1.22) Show SMILES CC(C)n1nc(-c2ccc3oc(N)nc3c2)c2c(N)ncnc12 Show InChI InChI=1S/C15H15N7O/c1-7(2)22-14-11(13(16)18-6-19-14)12(21-22)8-3-4-10-9(5-8)20-15(17)23-10/h3-7H,1-2H3,(H2,17,20)(H2,16,18,19)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	Article PubMed	1	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Nestl� Skin Health R&D Curated by ChEMBL					Assay Description Inhibition of human recombinant GST-tagged mTOR catalytic domain (1360 to 2549 residues) expressed in baculovirus expression system using GFP-4E-BP1 ...				ACS Med Chem Lett 10: 1561-1567 (2019) Article DOI: 10.1021/acsmedchemlett.9b00401 BindingDB Entry DOI: 10.7270/Q2P272KM
					More data for this Ligand-Target Pair
Poly [ADP-ribose] polymerase 1 (Homo sapiens (Human))	BDBM50446130 (AG-014699 | AG-14447 | RUCAPARIB CAMSYLATE | Rucap...) Show SMILES CNCc1ccc(cc1)-c1[nH]c2cc(F)cc3C(=O)NCCc1c23 Show InChI InChI=1S/C19H18FN3O/c1-21-10-11-2-4-12(5-3-11)18-14-6-7-22-19(24)15-8-13(20)9-16(23-18)17(14)15/h2-5,8-9,21,23H,6-7,10H2,1H3,(H,22,24)	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem Similars	PDB	1.40	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair				3D Structure (crystal)
Serine/threonine-protein kinase mTOR (Homo sapiens (Human))	BDBM50529395 (CHEMBL4529672 | US11731973, Example 21) Show SMILES CC(C)n1nc(-c2ccc3oc(N)nc3c2)c2c(N)nc(N)nc12 Show InChI InChI=1S/C15H16N8O/c1-6(2)23-13-10(12(16)20-14(17)21-13)11(22-23)7-3-4-9-8(5-7)19-15(18)24-9/h3-6H,1-2H3,(H2,18,19)(H4,16,17,20,21)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	Article PubMed	4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Nestl� Skin Health R&D Curated by ChEMBL					Assay Description Inhibition of human recombinant GST-tagged mTOR catalytic domain (1360 to 2549 residues) expressed in baculovirus expression system using GFP-4E-BP1 ...				ACS Med Chem Lett 10: 1561-1567 (2019) Article DOI: 10.1021/acsmedchemlett.9b00401 BindingDB Entry DOI: 10.7270/Q2P272KM
					More data for this Ligand-Target Pair
Poly [ADP-ribose] polymerase 1 (Homo sapiens (Human))	BDBM50453725 (CHEMBL5284183) Show SMILES [#6]\[#6](-[#6])=[#6]\[#6]-[#6]\[#6](-[#6])=[#6]\[#6]-[#6]\[#6](-[#6])=[#6]\[#6]-[#7]-[#6](=O)-[#6]-[#6](-[#8])=O Show InChI InChI=1S/C18H29NO3/c1-14(2)7-5-8-15(3)9-6-10-16(4)11-12-19-17(20)13-18(21)22/h7,9,11H,5-6,8,10,12-13H2,1-4H3,(H,19,20)(H,21,22)/b15-9+,16-11+	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem		5.60	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
Poly [ADP-ribose] polymerase 1 (Homo sapiens (Human))	BDBM50093374 (2-(4-Hydroxy-phenyl)-1H-benzoimidazole-4-carboxyli...) Show SMILES NC(=O)c1cccc2nc([nH]c12)-c1ccc(O)cc1 Show InChI InChI=1S/C14H11N3O2/c15-13(19)10-2-1-3-11-12(10)17-14(16-11)8-4-6-9(18)7-5-8/h1-7,18H,(H2,15,19)(H,16,17)	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MMDB PC cid PC sid UniChem Patents Similars		6	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase mTOR (Homo sapiens (Human))	BDBM50529393 (CHEMBL4564479 | US11731973, Example 24) Show SMILES CC(C)n1nc(-c2ccc3oc(N)nc3c2)c2cnc(N)nc12 Show InChI InChI=1S/C15H15N7O/c1-7(2)22-13-9(6-18-14(16)20-13)12(21-22)8-3-4-11-10(5-8)19-15(17)23-11/h3-7H,1-2H3,(H2,17,19)(H2,16,18,20)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	6	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Nestl� Skin Health R&D Curated by ChEMBL					Assay Description Inhibition of human recombinant GST-tagged mTOR catalytic domain (1360 to 2549 residues) expressed in baculovirus expression system using GFP-4E-BP1 ...				ACS Med Chem Lett 10: 1561-1567 (2019) Article DOI: 10.1021/acsmedchemlett.9b00401 BindingDB Entry DOI: 10.7270/Q2P272KM
					More data for this Ligand-Target Pair
Poly [ADP-ribose] polymerase 1 (Homo sapiens (Human))	BDBM27119 (2-(1-propylpiperidin-4-yl)-1H-1,3-benzodiazole-4-c...) Show SMILES CCCN1CCC(CC1)c1nc2cccc(C(N)=O)c2[nH]1 Show InChI InChI=1S/C16H22N4O/c1-2-8-20-9-6-11(7-10-20)16-18-13-5-3-4-12(15(17)21)14(13)19-16/h3-5,11H,2,6-10H2,1H3,(H2,17,21)(H,18,19)	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase DrugBank MMDB PC cid PC sid PDB UniChem Similars	PDB	8	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair				3D Structure (crystal)
Serine/threonine-protein kinase mTOR (Homo sapiens (Human))	BDBM50529398 (CHEMBL4549761 | US11731973, Example 31) Show SMILES CC(C)n1nc(-c2ccc3oc(N)nc3c2)c2c(Cl)nc(N)nc12 Show InChI InChI=1S/C15H14ClN7O/c1-6(2)23-13-10(12(16)20-14(17)21-13)11(22-23)7-3-4-9-8(5-7)19-15(18)24-9/h3-6H,1-2H3,(H2,18,19)(H2,17,20,21)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	Article PubMed	10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Nestl� Skin Health R&D Curated by ChEMBL					Assay Description Inhibition of human recombinant GST-tagged mTOR catalytic domain (1360 to 2549 residues) expressed in baculovirus expression system using GFP-4E-BP1 ...				ACS Med Chem Lett 10: 1561-1567 (2019) Article DOI: 10.1021/acsmedchemlett.9b00401 BindingDB Entry DOI: 10.7270/Q2P272KM
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase mTOR (Homo sapiens (Human))	BDBM50529407 (CHEMBL4572049) Show SMILES CCCCn1nc(-c2ccc3oc(N)nc3c2)c2c(Cl)nc(N)nc12 Show InChI InChI=1S/C16H16ClN7O/c1-2-3-6-24-14-11(13(17)21-15(18)22-14)12(23-24)8-4-5-10-9(7-8)20-16(19)25-10/h4-5,7H,2-3,6H2,1H3,(H2,19,20)(H2,18,21,22)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	11	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Nestl� Skin Health R&D Curated by ChEMBL					Assay Description Inhibition of human recombinant GST-tagged mTOR catalytic domain (1360 to 2549 residues) expressed in baculovirus expression system using GFP-4E-BP1 ...				ACS Med Chem Lett 10: 1561-1567 (2019) Article DOI: 10.1021/acsmedchemlett.9b00401 BindingDB Entry DOI: 10.7270/Q2P272KM
					More data for this Ligand-Target Pair
Poly [ADP-ribose] polymerase 1 (Homo sapiens (Human))	BDBM50165486 (1-(2-fluoro-5-((4-oxo-3,4-dihydrophthalazin-1-yl)m...) Show SMILES Oc1ccc(O)n1-c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F |(35.28,-33.78,;34.95,-32.28,;35.97,-31.13,;35.19,-29.8,;33.69,-30.13,;32.54,-29.11,;33.55,-31.67,;32.22,-32.45,;30.88,-31.69,;29.56,-32.47,;28.22,-31.7,;28.22,-30.16,;29.56,-29.39,;29.55,-27.84,;28.2,-27.07,;28.19,-25.53,;26.87,-27.85,;25.53,-27.09,;24.21,-27.86,;24.21,-29.4,;25.54,-30.17,;26.88,-29.4,;29.56,-34,;30.89,-34.77,;32.23,-33.99,;33.56,-34.76,)| Show InChI InChI=1S/C19H14FN3O3/c20-14-6-5-11(10-16(14)23-17(24)7-8-18(23)25)9-15-12-3-1-2-4-13(12)19(26)22-21-15/h1-8,10,24-25H,9H2,(H,22,26)	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars		12	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase mTOR (Homo sapiens (Human))	BDBM50529399 (CHEMBL4538004) Show SMILES CC(C)n1nc(-c2ccc3oc(N)nc3c2)c2c(F)nc(N)nc12 Show InChI InChI=1S/C15H14FN7O/c1-6(2)23-13-10(12(16)20-14(17)21-13)11(22-23)7-3-4-9-8(5-7)19-15(18)24-9/h3-6H,1-2H3,(H2,18,19)(H2,17,20,21)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	13	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Nestl� Skin Health R&D Curated by ChEMBL					Assay Description Inhibition of human recombinant GST-tagged mTOR catalytic domain (1360 to 2549 residues) expressed in baculovirus expression system using GFP-4E-BP1 ...				ACS Med Chem Lett 10: 1561-1567 (2019) Article DOI: 10.1021/acsmedchemlett.9b00401 BindingDB Entry DOI: 10.7270/Q2P272KM
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase mTOR (Homo sapiens (Human))	BDBM50529404 (CHEMBL4441763) Show SMILES CC(C)n1nc(-c2ccc3oc(N)nc3c2)c2c1nc(N)[nH]c2=O Show InChI InChI=1S/C15H15N7O2/c1-6(2)22-12-10(13(23)20-14(16)19-12)11(21-22)7-3-4-9-8(5-7)18-15(17)24-9/h3-6H,1-2H3,(H2,17,18)(H3,16,19,20,23)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Nestl� Skin Health R&D Curated by ChEMBL					Assay Description Inhibition of human recombinant GST-tagged mTOR catalytic domain (1360 to 2549 residues) expressed in baculovirus expression system using GFP-4E-BP1 ...				ACS Med Chem Lett 10: 1561-1567 (2019) Article DOI: 10.1021/acsmedchemlett.9b00401 BindingDB Entry DOI: 10.7270/Q2P272KM
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase mTOR (Homo sapiens (Human))	BDBM50529405 (CHEMBL4588610) Show SMILES CC(C)n1nc(-c2ccc3oc(N)nc3c2)c2c(Br)nc(N)nc12 Show InChI InChI=1S/C15H14BrN7O/c1-6(2)23-13-10(12(16)20-14(17)21-13)11(22-23)7-3-4-9-8(5-7)19-15(18)24-9/h3-6H,1-2H3,(H2,18,19)(H2,17,20,21)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	21	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Nestl� Skin Health R&D Curated by ChEMBL					Assay Description Inhibition of human recombinant GST-tagged mTOR catalytic domain (1360 to 2549 residues) expressed in baculovirus expression system using GFP-4E-BP1 ...				ACS Med Chem Lett 10: 1561-1567 (2019) Article DOI: 10.1021/acsmedchemlett.9b00401 BindingDB Entry DOI: 10.7270/Q2P272KM
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase mTOR (Homo sapiens (Human))	BDBM50529401 (CHEMBL4585005) Show SMILES CC(C)n1nc(-c2ccc3oc(N)nc3c2)c2c1nc[nH]c2=O Show InChI InChI=1S/C15H14N6O2/c1-7(2)21-13-11(14(22)18-6-17-13)12(20-21)8-3-4-10-9(5-8)19-15(16)23-10/h3-7H,1-2H3,(H2,16,19)(H,17,18,22)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	28	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Nestl� Skin Health R&D Curated by ChEMBL					Assay Description Inhibition of human recombinant GST-tagged mTOR catalytic domain (1360 to 2549 residues) expressed in baculovirus expression system using GFP-4E-BP1 ...				ACS Med Chem Lett 10: 1561-1567 (2019) Article DOI: 10.1021/acsmedchemlett.9b00401 BindingDB Entry DOI: 10.7270/Q2P272KM
					More data for this Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (Homo sapiens (Human))	BDBM315477 (US10172858, Table 1.1 | US10172858, Table 1.22) Show SMILES CC(C)n1nc(-c2ccc3oc(N)nc3c2)c2c(N)ncnc12 Show InChI InChI=1S/C15H15N7O/c1-7(2)22-14-11(13(16)18-6-19-14)12(21-22)8-3-4-10-9(5-8)20-15(17)23-10/h3-7H,1-2H3,(H2,17,20)(H2,16,18,19)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	PDB Article PubMed	28	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Nestl� Skin Health R&D Curated by ChEMBL					Assay Description Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate measured after 30 mins by TR-FRET assay				ACS Med Chem Lett 10: 1561-1567 (2019) Article DOI: 10.1021/acsmedchemlett.9b00401 BindingDB Entry DOI: 10.7270/Q2P272KM
					More data for this Ligand-Target Pair				3D Structure (crystal)
Serine/threonine-protein kinase mTOR (Homo sapiens (Human))	BDBM50529396 (CHEMBL4538629) Show SMILES CCCCn1nc(-c2ccc3oc(N)nc3c2)c2c(C)nc(N)nc12 Show InChI InChI=1S/C17H19N7O/c1-3-4-7-24-15-13(9(2)20-16(18)22-15)14(23-24)10-5-6-12-11(8-10)21-17(19)25-12/h5-6,8H,3-4,7H2,1-2H3,(H2,19,21)(H2,18,20,22)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	33	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Nestl� Skin Health R&D Curated by ChEMBL					Assay Description Inhibition of human recombinant GST-tagged mTOR catalytic domain (1360 to 2549 residues) expressed in baculovirus expression system using GFP-4E-BP1 ...				ACS Med Chem Lett 10: 1561-1567 (2019) Article DOI: 10.1021/acsmedchemlett.9b00401 BindingDB Entry DOI: 10.7270/Q2P272KM
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase mTOR (Homo sapiens (Human))	BDBM50529402 (CHEMBL4517253) Show SMILES CC(C)n1nc(-c2ccc3oc(N)nc3c2)c2c1nc(C)[nH]c2=O Show InChI InChI=1S/C16H16N6O2/c1-7(2)22-14-12(15(23)19-8(3)18-14)13(21-22)9-4-5-11-10(6-9)20-16(17)24-11/h4-7H,1-3H3,(H2,17,20)(H,18,19,23)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	40	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Nestl� Skin Health R&D Curated by ChEMBL					Assay Description Inhibition of human recombinant GST-tagged mTOR catalytic domain (1360 to 2549 residues) expressed in baculovirus expression system using GFP-4E-BP1 ...				ACS Med Chem Lett 10: 1561-1567 (2019) Article DOI: 10.1021/acsmedchemlett.9b00401 BindingDB Entry DOI: 10.7270/Q2P272KM
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase mTOR (Homo sapiens (Human))	BDBM50529392 (CHEMBL4461815) Show SMILES CCc1nc(N)nc2n(nc(-c3ccc4oc(N)nc4c3)c12)C(C)C Show InChI InChI=1S/C17H19N7O/c1-4-10-13-14(9-5-6-12-11(7-9)21-17(19)25-12)23-24(8(2)3)15(13)22-16(18)20-10/h5-8H,4H2,1-3H3,(H2,19,21)(H2,18,20,22)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	50	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Nestl� Skin Health R&D Curated by ChEMBL					Assay Description Inhibition of human recombinant GST-tagged mTOR catalytic domain (1360 to 2549 residues) expressed in baculovirus expression system using GFP-4E-BP1 ...				ACS Med Chem Lett 10: 1561-1567 (2019) Article DOI: 10.1021/acsmedchemlett.9b00401 BindingDB Entry DOI: 10.7270/Q2P272KM
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase mTOR (Homo sapiens (Human))	BDBM50529394 (CHEMBL4475845) Show SMILES CC(C)n1nc(-c2ccc3oc(N)nc3c2)c2c(C)nc(N)nc12 Show InChI InChI=1S/C16H17N7O/c1-7(2)23-14-12(8(3)19-15(17)21-14)13(22-23)9-4-5-11-10(6-9)20-16(18)24-11/h4-7H,1-3H3,(H2,18,20)(H2,17,19,21)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	Article PubMed	62	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Nestl� Skin Health R&D Curated by ChEMBL					Assay Description Inhibition of human recombinant GST-tagged mTOR catalytic domain (1360 to 2549 residues) expressed in baculovirus expression system using GFP-4E-BP1 ...				ACS Med Chem Lett 10: 1561-1567 (2019) Article DOI: 10.1021/acsmedchemlett.9b00401 BindingDB Entry DOI: 10.7270/Q2P272KM
					More data for this Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (Homo sapiens (Human))	BDBM50529392 (CHEMBL4461815) Show SMILES CCc1nc(N)nc2n(nc(-c3ccc4oc(N)nc4c3)c12)C(C)C Show InChI InChI=1S/C17H19N7O/c1-4-10-13-14(9-5-6-12-11(7-9)21-17(19)25-12)23-24(8(2)3)15(13)22-16(18)20-10/h5-8H,4H2,1-3H3,(H2,19,21)(H2,18,20,22)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	85	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Nestl� Skin Health R&D Curated by ChEMBL					Assay Description Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate measured after 30 mins by TR-FRET assay				ACS Med Chem Lett 10: 1561-1567 (2019) Article DOI: 10.1021/acsmedchemlett.9b00401 BindingDB Entry DOI: 10.7270/Q2P272KM
					More data for this Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (Homo sapiens (Human))	BDBM50529395 (CHEMBL4529672 | US11731973, Example 21) Show SMILES CC(C)n1nc(-c2ccc3oc(N)nc3c2)c2c(N)nc(N)nc12 Show InChI InChI=1S/C15H16N8O/c1-6(2)23-13-10(12(16)20-14(17)21-13)11(22-23)7-3-4-9-8(5-7)19-15(18)24-9/h3-6H,1-2H3,(H2,18,19)(H4,16,17,20,21)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	150	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Nestl� Skin Health R&D Curated by ChEMBL					Assay Description Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate measured after 30 mins by TR-FRET assay				ACS Med Chem Lett 10: 1561-1567 (2019) Article DOI: 10.1021/acsmedchemlett.9b00401 BindingDB Entry DOI: 10.7270/Q2P272KM
					More data for this Ligand-Target Pair				3D Structure (crystal)
Serine/threonine-protein kinase mTOR (Homo sapiens (Human))	BDBM50529403 (CHEMBL4456417) Show SMILES CNc1nc2n(nc(-c3ccc4oc(N)nc4c3)c2c(=O)[nH]1)C(C)C Show InChI InChI=1S/C16H17N7O2/c1-7(2)23-13-11(14(24)21-16(18-3)20-13)12(22-23)8-4-5-10-9(6-8)19-15(17)25-10/h4-7H,1-3H3,(H2,17,19)(H2,18,20,21,24)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	190	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Nestl� Skin Health R&D Curated by ChEMBL					Assay Description Inhibition of human recombinant GST-tagged mTOR catalytic domain (1360 to 2549 residues) expressed in baculovirus expression system using GFP-4E-BP1 ...				ACS Med Chem Lett 10: 1561-1567 (2019) Article DOI: 10.1021/acsmedchemlett.9b00401 BindingDB Entry DOI: 10.7270/Q2P272KM
					More data for this Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (Homo sapiens (Human))	BDBM50529406 (CHEMBL4525459) Show SMILES COc1nc(N)nc2n(nc(-c3ccc4oc(N)nc4c3)c12)C(C)C Show InChI InChI=1S/C16H17N7O2/c1-7(2)23-13-11(14(24-3)21-15(17)20-13)12(22-23)8-4-5-10-9(6-8)19-16(18)25-10/h4-7H,1-3H3,(H2,18,19)(H2,17,20,21)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	250	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Nestl� Skin Health R&D Curated by ChEMBL					Assay Description Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate measured after 30 mins by TR-FRET assay				ACS Med Chem Lett 10: 1561-1567 (2019) Article DOI: 10.1021/acsmedchemlett.9b00401 BindingDB Entry DOI: 10.7270/Q2P272KM
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase mTOR (Homo sapiens (Human))	BDBM50529406 (CHEMBL4525459) Show SMILES COc1nc(N)nc2n(nc(-c3ccc4oc(N)nc4c3)c12)C(C)C Show InChI InChI=1S/C16H17N7O2/c1-7(2)23-13-11(14(24-3)21-15(17)20-13)12(22-23)8-4-5-10-9(6-8)19-16(18)25-10/h4-7H,1-3H3,(H2,18,19)(H2,17,20,21)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	370	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Nestl� Skin Health R&D Curated by ChEMBL					Assay Description Inhibition of human recombinant GST-tagged mTOR catalytic domain (1360 to 2549 residues) expressed in baculovirus expression system using GFP-4E-BP1 ...				ACS Med Chem Lett 10: 1561-1567 (2019) Article DOI: 10.1021/acsmedchemlett.9b00401 BindingDB Entry DOI: 10.7270/Q2P272KM
					More data for this Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (Homo sapiens (Human))	BDBM50529393 (CHEMBL4564479 | US11731973, Example 24) Show SMILES CC(C)n1nc(-c2ccc3oc(N)nc3c2)c2cnc(N)nc12 Show InChI InChI=1S/C15H15N7O/c1-7(2)22-13-9(6-18-14(16)20-13)12(21-22)8-3-4-11-10(5-8)19-15(17)23-11/h3-7H,1-2H3,(H2,17,19)(H2,16,18,20)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	780	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Nestl� Skin Health R&D Curated by ChEMBL					Assay Description Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate measured after 30 mins by TR-FRET assay				ACS Med Chem Lett 10: 1561-1567 (2019) Article DOI: 10.1021/acsmedchemlett.9b00401 BindingDB Entry DOI: 10.7270/Q2P272KM
					More data for this Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (Homo sapiens (Human))	BDBM50529398 (CHEMBL4549761 | US11731973, Example 31) Show SMILES CC(C)n1nc(-c2ccc3oc(N)nc3c2)c2c(Cl)nc(N)nc12 Show InChI InChI=1S/C15H14ClN7O/c1-6(2)23-13-10(12(16)20-14(17)21-13)11(22-23)7-3-4-9-8(5-7)19-15(18)24-9/h3-6H,1-2H3,(H2,18,19)(H2,17,20,21)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	920	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Nestl� Skin Health R&D Curated by ChEMBL					Assay Description Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate measured after 30 mins by TR-FRET assay				ACS Med Chem Lett 10: 1561-1567 (2019) Article DOI: 10.1021/acsmedchemlett.9b00401 BindingDB Entry DOI: 10.7270/Q2P272KM
					More data for this Ligand-Target Pair				3D Structure (crystal)
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (Homo sapiens (Human))	BDBM50529394 (CHEMBL4475845) Show SMILES CC(C)n1nc(-c2ccc3oc(N)nc3c2)c2c(C)nc(N)nc12 Show InChI InChI=1S/C16H17N7O/c1-7(2)23-14-12(8(3)19-15(17)21-14)13(22-23)9-4-5-11-10(6-9)20-16(18)24-11/h4-7H,1-3H3,(H2,18,20)(H2,17,19,21)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	990	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Nestl� Skin Health R&D Curated by ChEMBL					Assay Description Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate measured after 30 mins by TR-FRET assay				ACS Med Chem Lett 10: 1561-1567 (2019) Article DOI: 10.1021/acsmedchemlett.9b00401 BindingDB Entry DOI: 10.7270/Q2P272KM
					More data for this Ligand-Target Pair				3D Structure (crystal)
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (Homo sapiens (Human))	BDBM50529405 (CHEMBL4588610) Show SMILES CC(C)n1nc(-c2ccc3oc(N)nc3c2)c2c(Br)nc(N)nc12 Show InChI InChI=1S/C15H14BrN7O/c1-6(2)23-13-10(12(16)20-14(17)21-13)11(22-23)7-3-4-9-8(5-7)19-15(18)24-9/h3-6H,1-2H3,(H2,18,19)(H2,17,20,21)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Nestl� Skin Health R&D Curated by ChEMBL					Assay Description Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate measured after 30 mins by TR-FRET assay				ACS Med Chem Lett 10: 1561-1567 (2019) Article DOI: 10.1021/acsmedchemlett.9b00401 BindingDB Entry DOI: 10.7270/Q2P272KM
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase mTOR (Homo sapiens (Human))	BDBM50529408 (CHEMBL4451788) Show SMILES CC(C)n1nc(-c2ccc3oc(N)nc3c2)c2c1nc([nH]c2=O)N(C)C Show InChI InChI=1S/C17H19N7O2/c1-8(2)24-14-12(15(25)21-17(20-14)23(3)4)13(22-24)9-5-6-11-10(7-9)19-16(18)26-11/h5-8H,1-4H3,(H2,18,19)(H,20,21,25)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	1.70E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Nestl� Skin Health R&D Curated by ChEMBL					Assay Description Inhibition of human recombinant GST-tagged mTOR catalytic domain (1360 to 2549 residues) expressed in baculovirus expression system using GFP-4E-BP1 ...				ACS Med Chem Lett 10: 1561-1567 (2019) Article DOI: 10.1021/acsmedchemlett.9b00401 BindingDB Entry DOI: 10.7270/Q2P272KM
					More data for this Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (Homo sapiens (Human))	BDBM50529396 (CHEMBL4538629) Show SMILES CCCCn1nc(-c2ccc3oc(N)nc3c2)c2c(C)nc(N)nc12 Show InChI InChI=1S/C17H19N7O/c1-3-4-7-24-15-13(9(2)20-16(18)22-15)14(23-24)10-5-6-12-11(8-10)21-17(19)25-12/h5-6,8H,3-4,7H2,1-2H3,(H2,19,21)(H2,18,20,22)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	2.20E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Nestl� Skin Health R&D Curated by ChEMBL					Assay Description Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate measured after 30 mins by TR-FRET assay				ACS Med Chem Lett 10: 1561-1567 (2019) Article DOI: 10.1021/acsmedchemlett.9b00401 BindingDB Entry DOI: 10.7270/Q2P272KM
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase mTOR (Homo sapiens (Human))	BDBM50529409 (CHEMBL4440554) Show SMILES CC(C)n1nc(-c2ccc3oc(N)nc3c2)c2c(nc(N)nc12)C#N Show InChI InChI=1S/C16H14N8O/c1-7(2)24-14-12(10(6-17)20-15(18)22-14)13(23-24)8-3-4-11-9(5-8)21-16(19)25-11/h3-5,7H,1-2H3,(H2,19,21)(H2,18,20,22)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	2.20E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Nestl� Skin Health R&D Curated by ChEMBL					Assay Description Inhibition of human recombinant GST-tagged mTOR catalytic domain (1360 to 2549 residues) expressed in baculovirus expression system using GFP-4E-BP1 ...				ACS Med Chem Lett 10: 1561-1567 (2019) Article DOI: 10.1021/acsmedchemlett.9b00401 BindingDB Entry DOI: 10.7270/Q2P272KM
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase mTOR (Homo sapiens (Human))	BDBM50529397 (CHEMBL4475002) Show SMILES CC(C)n1nc(-c2ccc3oc(N)nc3c2)c2c(nc(N)nc12)C(F)(F)F Show InChI InChI=1S/C16H14F3N7O/c1-6(2)26-13-10(12(16(17,18)19)23-14(20)24-13)11(25-26)7-3-4-9-8(5-7)22-15(21)27-9/h3-6H,1-2H3,(H2,21,22)(H2,20,23,24)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	2.30E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Nestl� Skin Health R&D Curated by ChEMBL					Assay Description Inhibition of human recombinant GST-tagged mTOR catalytic domain (1360 to 2549 residues) expressed in baculovirus expression system using GFP-4E-BP1 ...				ACS Med Chem Lett 10: 1561-1567 (2019) Article DOI: 10.1021/acsmedchemlett.9b00401 BindingDB Entry DOI: 10.7270/Q2P272KM
					More data for this Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (Homo sapiens (Human))	BDBM50529399 (CHEMBL4538004) Show SMILES CC(C)n1nc(-c2ccc3oc(N)nc3c2)c2c(F)nc(N)nc12 Show InChI InChI=1S/C15H14FN7O/c1-6(2)23-13-10(12(16)20-14(17)21-13)11(22-23)7-3-4-9-8(5-7)19-15(18)24-9/h3-6H,1-2H3,(H2,18,19)(H2,17,20,21)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	2.60E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Nestl� Skin Health R&D Curated by ChEMBL					Assay Description Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate measured after 30 mins by TR-FRET assay				ACS Med Chem Lett 10: 1561-1567 (2019) Article DOI: 10.1021/acsmedchemlett.9b00401 BindingDB Entry DOI: 10.7270/Q2P272KM
					More data for this Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (Homo sapiens (Human))	BDBM50529404 (CHEMBL4441763) Show SMILES CC(C)n1nc(-c2ccc3oc(N)nc3c2)c2c1nc(N)[nH]c2=O Show InChI InChI=1S/C15H15N7O2/c1-6(2)22-12-10(13(23)20-14(16)19-12)11(21-22)7-3-4-9-8(5-7)18-15(17)24-9/h3-6H,1-2H3,(H2,17,18)(H3,16,19,20,23)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	3.20E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Nestl� Skin Health R&D Curated by ChEMBL					Assay Description Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate measured after 30 mins by TR-FRET assay				ACS Med Chem Lett 10: 1561-1567 (2019) Article DOI: 10.1021/acsmedchemlett.9b00401 BindingDB Entry DOI: 10.7270/Q2P272KM
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase mTOR (Homo sapiens (Human))	BDBM50529400 (CHEMBL4522109) Show SMILES CC(C)n1nc(-c2ccc3oc(N)nc3c2)c2c(CO)nc(N)nc12 Show InChI InChI=1S/C16H17N7O2/c1-7(2)23-14-12(10(6-24)19-15(17)21-14)13(22-23)8-3-4-11-9(5-8)20-16(18)25-11/h3-5,7,24H,6H2,1-2H3,(H2,18,20)(H2,17,19,21)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	4.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Nestl� Skin Health R&D Curated by ChEMBL					Assay Description Inhibition of human recombinant GST-tagged mTOR catalytic domain (1360 to 2549 residues) expressed in baculovirus expression system using GFP-4E-BP1 ...				ACS Med Chem Lett 10: 1561-1567 (2019) Article DOI: 10.1021/acsmedchemlett.9b00401 BindingDB Entry DOI: 10.7270/Q2P272KM
					More data for this Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (Homo sapiens (Human))	BDBM50529407 (CHEMBL4572049) Show SMILES CCCCn1nc(-c2ccc3oc(N)nc3c2)c2c(Cl)nc(N)nc12 Show InChI InChI=1S/C16H16ClN7O/c1-2-3-6-24-14-11(13(17)21-15(18)22-14)12(23-24)8-4-5-10-9(7-8)20-16(19)25-10/h4-5,7H,2-3,6H2,1H3,(H2,19,20)(H2,18,21,22)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	4.60E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Nestl� Skin Health R&D Curated by ChEMBL					Assay Description Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate measured after 30 mins by TR-FRET assay				ACS Med Chem Lett 10: 1561-1567 (2019) Article DOI: 10.1021/acsmedchemlett.9b00401 BindingDB Entry DOI: 10.7270/Q2P272KM
					More data for this Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (Homo sapiens (Human))	BDBM50529402 (CHEMBL4517253) Show SMILES CC(C)n1nc(-c2ccc3oc(N)nc3c2)c2c1nc(C)[nH]c2=O Show InChI InChI=1S/C16H16N6O2/c1-7(2)22-14-12(15(23)19-8(3)18-14)13(21-22)9-4-5-11-10(6-9)20-16(17)24-11/h4-7H,1-3H3,(H2,17,20)(H,18,19,23)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Nestl� Skin Health R&D Curated by ChEMBL					Assay Description Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate measured after 30 mins by TR-FRET assay				ACS Med Chem Lett 10: 1561-1567 (2019) Article DOI: 10.1021/acsmedchemlett.9b00401 BindingDB Entry DOI: 10.7270/Q2P272KM
					More data for this Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (Homo sapiens (Human))	BDBM50529401 (CHEMBL4585005) Show SMILES CC(C)n1nc(-c2ccc3oc(N)nc3c2)c2c1nc[nH]c2=O Show InChI InChI=1S/C15H14N6O2/c1-7(2)21-13-11(14(22)18-6-17-13)12(20-21)8-3-4-10-9(5-8)19-15(16)23-10/h3-7H,1-2H3,(H2,16,19)(H,17,18,22)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Nestl� Skin Health R&D Curated by ChEMBL					Assay Description Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate measured after 30 mins by TR-FRET assay				ACS Med Chem Lett 10: 1561-1567 (2019) Article DOI: 10.1021/acsmedchemlett.9b00401 BindingDB Entry DOI: 10.7270/Q2P272KM
					More data for this Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (Homo sapiens (Human))	BDBM50529408 (CHEMBL4451788) Show SMILES CC(C)n1nc(-c2ccc3oc(N)nc3c2)c2c1nc([nH]c2=O)N(C)C Show InChI InChI=1S/C17H19N7O2/c1-8(2)24-14-12(15(25)21-17(20-14)23(3)4)13(22-24)9-5-6-11-10(7-9)19-16(18)26-11/h5-8H,1-4H3,(H2,18,19)(H,20,21,25)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Nestl� Skin Health R&D Curated by ChEMBL					Assay Description Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate measured after 30 mins by TR-FRET assay				ACS Med Chem Lett 10: 1561-1567 (2019) Article DOI: 10.1021/acsmedchemlett.9b00401 BindingDB Entry DOI: 10.7270/Q2P272KM
					More data for this Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (Homo sapiens (Human))	BDBM50529397 (CHEMBL4475002) Show SMILES CC(C)n1nc(-c2ccc3oc(N)nc3c2)c2c(nc(N)nc12)C(F)(F)F Show InChI InChI=1S/C16H14F3N7O/c1-6(2)26-13-10(12(16(17,18)19)23-14(20)24-13)11(25-26)7-3-4-9-8(5-7)22-15(21)27-9/h3-6H,1-2H3,(H2,21,22)(H2,20,23,24)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Nestl� Skin Health R&D Curated by ChEMBL					Assay Description Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate measured after 30 mins by TR-FRET assay				ACS Med Chem Lett 10: 1561-1567 (2019) Article DOI: 10.1021/acsmedchemlett.9b00401 BindingDB Entry DOI: 10.7270/Q2P272KM
					More data for this Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (Homo sapiens (Human))	BDBM50529403 (CHEMBL4456417) Show SMILES CNc1nc2n(nc(-c3ccc4oc(N)nc4c3)c2c(=O)[nH]1)C(C)C Show InChI InChI=1S/C16H17N7O2/c1-7(2)23-13-11(14(24)21-16(18-3)20-13)12(22-23)8-4-5-10-9(6-8)19-15(17)25-10/h4-7H,1-3H3,(H2,17,19)(H2,18,20,21,24)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Nestl� Skin Health R&D Curated by ChEMBL					Assay Description Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate measured after 30 mins by TR-FRET assay				ACS Med Chem Lett 10: 1561-1567 (2019) Article DOI: 10.1021/acsmedchemlett.9b00401 BindingDB Entry DOI: 10.7270/Q2P272KM
					More data for this Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (Homo sapiens (Human))	BDBM50529400 (CHEMBL4522109) Show SMILES CC(C)n1nc(-c2ccc3oc(N)nc3c2)c2c(CO)nc(N)nc12 Show InChI InChI=1S/C16H17N7O2/c1-7(2)23-14-12(10(6-24)19-15(17)21-14)13(22-23)8-3-4-11-9(5-8)20-16(18)25-11/h3-5,7,24H,6H2,1-2H3,(H2,18,20)(H2,17,19,21)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Nestl� Skin Health R&D Curated by ChEMBL					Assay Description Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate measured after 30 mins by TR-FRET assay				ACS Med Chem Lett 10: 1561-1567 (2019) Article DOI: 10.1021/acsmedchemlett.9b00401 BindingDB Entry DOI: 10.7270/Q2P272KM
					More data for this Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (Homo sapiens (Human))	BDBM50529409 (CHEMBL4440554) Show SMILES CC(C)n1nc(-c2ccc3oc(N)nc3c2)c2c(nc(N)nc12)C#N Show InChI InChI=1S/C16H14N8O/c1-7(2)24-14-12(10(6-17)20-15(18)22-14)13(23-24)8-3-4-11-9(5-8)21-16(19)25-11/h3-5,7H,1-2H3,(H2,19,21)(H2,18,20,22)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Nestl� Skin Health R&D Curated by ChEMBL					Assay Description Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate measured after 30 mins by TR-FRET assay				ACS Med Chem Lett 10: 1561-1567 (2019) Article DOI: 10.1021/acsmedchemlett.9b00401 BindingDB Entry DOI: 10.7270/Q2P272KM
					More data for this Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 17 (Homo sapiens (Human))	BDBM50236612 (CHEMBL4071465) Show SMILES Cc1cc(COc2ccc(cc2)S(=O)(=O)N[C@@H]2CCC[C@]2(O)C(=O)NO)c2ccccc2n1 |r| Show InChI InChI=1S/C23H25N3O6S/c1-15-13-16(19-5-2-3-6-20(19)24-15)14-32-17-8-10-18(11-9-17)33(30,31)26-21-7-4-12-23(21,28)22(27)25-29/h2-3,5-6,8-11,13,21,26,28-29H,4,7,12,14H2,1H3,(H,25,27)/t21-,23-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.398	n/a	n/a	n/a	n/a	n/a	n/a
Nestl� Skin Health R&D Curated by ChEMBL					Assay Description Inhibition of recombinant TACE catalytic domain (unknown origin) using Abz-LAQAVRSSSR-Dpa as substrate preincubated for 10 mins followed by substrate...				Bioorg Med Chem Lett 27: 1848-1853 (2017) Article DOI: 10.1016/j.bmcl.2017.02.035 BindingDB Entry DOI: 10.7270/Q28S4S59
					More data for this Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 17 (Homo sapiens (Human))	BDBM50236612 (CHEMBL4071465) Show SMILES Cc1cc(COc2ccc(cc2)S(=O)(=O)N[C@@H]2CCC[C@]2(O)C(=O)NO)c2ccccc2n1 |r| Show InChI InChI=1S/C23H25N3O6S/c1-15-13-16(19-5-2-3-6-20(19)24-15)14-32-17-8-10-18(11-9-17)33(30,31)26-21-7-4-12-23(21,28)22(27)25-29/h2-3,5-6,8-11,13,21,26,28-29H,4,7,12,14H2,1H3,(H,25,27)/t21-,23-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.400	n/a	n/a	n/a	n/a	n/a	n/a
Nestl� Skin Health R&D Curated by ChEMBL					Assay Description Displacement of [3H]- PDBu from Protein kinase C gamma C1b domain				Bioorg Med Chem Lett 27: 1848-1853 (2017) Article DOI: 10.1016/j.bmcl.2017.02.035 BindingDB Entry DOI: 10.7270/Q28S4S59
					More data for this Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 17 (Homo sapiens (Human))	BDBM50236605 (CHEMBL4071782) Show SMILES Cc1cc(COc2ccc(cc2)S(=O)(=O)N[C@@H]2CCOC[C@]2(C)C(=O)NO)c2ccccc2n1 |r| Show InChI InChI=1S/C24H27N3O6S/c1-16-13-17(20-5-3-4-6-21(20)25-16)14-33-18-7-9-19(10-8-18)34(30,31)27-22-11-12-32-15-24(22,2)23(28)26-29/h3-10,13,22,27,29H,11-12,14-15H2,1-2H3,(H,26,28)/t22-,24+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.5	n/a	n/a	n/a	n/a	n/a	n/a
Nestl� Skin Health R&D Curated by ChEMBL					Assay Description In vitro displacement of [3H]- SCH 23390 from the dopamine receptor D1 of bovine striatal membrane				Bioorg Med Chem Lett 27: 1848-1853 (2017) Article DOI: 10.1016/j.bmcl.2017.02.035 BindingDB Entry DOI: 10.7270/Q28S4S59
					More data for this Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 17 (Homo sapiens (Human))	BDBM50236633 (CHEMBL4094122) Show SMILES Cc1cc(COc2ccc(cc2)S(=O)(=O)N[C@@H]2CCN(C[C@@H]2C(=O)NO)C(=O)OC(C)(C)C)c2ccccc2n1 |r| Show InChI InChI=1S/C28H34N4O7S/c1-18-15-19(22-7-5-6-8-24(22)29-18)17-38-20-9-11-21(12-10-20)40(36,37)31-25-13-14-32(16-23(25)26(33)30-35)27(34)39-28(2,3)4/h5-12,15,23,25,31,35H,13-14,16-17H2,1-4H3,(H,30,33)/t23-,25+/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.5	n/a	n/a	n/a	n/a	n/a	n/a
Nestl� Skin Health R&D Curated by ChEMBL					Assay Description Inhibition of recombinant TACE catalytic domain (unknown origin) using Abz-LAQAVRSSSR-Dpa as substrate preincubated for 10 mins followed by substrate...				Bioorg Med Chem Lett 27: 1848-1853 (2017) Article DOI: 10.1016/j.bmcl.2017.02.035 BindingDB Entry DOI: 10.7270/Q28S4S59
					More data for this Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 17 (Homo sapiens (Human))	BDBM50236633 (CHEMBL4094122) Show SMILES Cc1cc(COc2ccc(cc2)S(=O)(=O)N[C@@H]2CCN(C[C@@H]2C(=O)NO)C(=O)OC(C)(C)C)c2ccccc2n1 |r| Show InChI InChI=1S/C28H34N4O7S/c1-18-15-19(22-7-5-6-8-24(22)29-18)17-38-20-9-11-21(12-10-20)40(36,37)31-25-13-14-32(16-23(25)26(33)30-35)27(34)39-28(2,3)4/h5-12,15,23,25,31,35H,13-14,16-17H2,1-4H3,(H,30,33)/t23-,25+/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.501	n/a	n/a	n/a	n/a	n/a	n/a
Nestl� Skin Health R&D Curated by ChEMBL					Assay Description Inhibition of recombinant TACE catalytic domain (unknown origin) using Abz-LAQAVRSSSR-Dpa as substrate preincubated for 10 mins followed by substrate...				Bioorg Med Chem Lett 27: 1848-1853 (2017) Article DOI: 10.1016/j.bmcl.2017.02.035 BindingDB Entry DOI: 10.7270/Q28S4S59
					More data for this Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 17 (Homo sapiens (Human))	BDBM50236605 (CHEMBL4071782) Show SMILES Cc1cc(COc2ccc(cc2)S(=O)(=O)N[C@@H]2CCOC[C@]2(C)C(=O)NO)c2ccccc2n1 |r| Show InChI InChI=1S/C24H27N3O6S/c1-16-13-17(20-5-3-4-6-21(20)25-16)14-33-18-7-9-19(10-8-18)34(30,31)27-22-11-12-32-15-24(22,2)23(28)26-29/h3-10,13,22,27,29H,11-12,14-15H2,1-2H3,(H,26,28)/t22-,24+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.501	n/a	n/a	n/a	n/a	n/a	n/a
Nestl� Skin Health R&D Curated by ChEMBL					Assay Description Inhibitory activity against recombinant mammalian protein Farnesyltransferase expressed in baculovirus				Bioorg Med Chem Lett 27: 1848-1853 (2017) Article DOI: 10.1016/j.bmcl.2017.02.035 BindingDB Entry DOI: 10.7270/Q28S4S59
					More data for this Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 17 (Homo sapiens (Human))	BDBM50236573 (CHEMBL4082009) Show SMILES CN([C@@H]1CCC[C@@H]1C(=O)NO)S(=O)(=O)c1ccc(OCc2cc(C)nc3ccccc23)cc1 |r| Show InChI InChI=1S/C24H27N3O5S/c1-16-14-17(20-6-3-4-8-22(20)25-16)15-32-18-10-12-19(13-11-18)33(30,31)27(2)23-9-5-7-21(23)24(28)26-29/h3-4,6,8,10-14,21,23,29H,5,7,9,15H2,1-2H3,(H,26,28)/t21-,23+/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.600	n/a	n/a	n/a	n/a	n/a	n/a
Nestl� Skin Health R&D Curated by ChEMBL					Assay Description Compound was tested for its ability to inhibit high-affinity uptake of [3H]NE into parietal and occipital cortex in rat				Bioorg Med Chem Lett 27: 1848-1853 (2017) Article DOI: 10.1016/j.bmcl.2017.02.035 BindingDB Entry DOI: 10.7270/Q28S4S59
					More data for this Ligand-Target Pair

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