Compile Data Set for Download or QSAR

Found 261 hits with Last Name = 'mason' and Initial = 'd'   

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
Squalene synthase (Rattus norvegicus)	BDBM50291312 (4-[3-Allyl-4-(3-hydroxy-1-aza-bicyclo[2.2.2]oct-3-...) Show SMILES COC(=O)CCCc1ccc(C#CC2(O)CN3CCC2CC3)c(CC=C)c1 |THB:12:13:18.17:20.21,14:13:18.17:20.21,(20.76,-2.86,;19.42,-2.1,;18.08,-2.89,;18.1,-4.43,;16.75,-2.12,;15.43,-2.9,;14.09,-2.13,;12.76,-2.91,;12.76,-4.45,;11.44,-5.23,;10.11,-4.45,;8.77,-5.23,;7.45,-6.01,;6.19,-6.88,;7.66,-7.28,;6.4,-8.41,;4.96,-7.63,;3.26,-8.24,;3.14,-6.74,;4.77,-6.14,;4.96,-4.38,;5.36,-5.6,;10.08,-2.93,;8.76,-2.17,;7.43,-2.94,;6.09,-2.18,;11.42,-2.15,)| Show InChI InChI=1S/C23H29NO3/c1-3-5-20-16-18(6-4-7-22(25)27-2)8-9-19(20)10-13-23(26)17-24-14-11-21(23)12-15-24/h3,8-9,16,21,26H,1,4-7,11-12,14-15,17H2,2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	2	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Tested for its inhibitory activity against rat microsomal quinuclidine squalene synthase (SQS)				Bioorg Med Chem Lett 7: 597-600 (1997) Article DOI: 10.1016/S0960-894X(97)00053-X BindingDB Entry DOI: 10.7270/Q2C24WFT
					More data for this Ligand-Target Pair
Squalene synthase (Rattus norvegicus)	BDBM50075719 (3-[3-Allyl-4-(3-hydroxy-1-aza-bicyclo[2.2.2]oct-3-...) Show SMILES CCOC(=O)CCc1ccc(C#CC2(O)CN3CCC2CC3)c(CC=C)c1 |THB:12:13:18.17:20.21,14:13:18.17:20.21,(10.63,-1.41,;9.54,-2.5,;9.94,-3.98,;8.86,-5.08,;9.25,-6.57,;7.36,-4.68,;6.27,-5.77,;4.78,-5.38,;4.38,-3.89,;2.9,-3.49,;1.81,-4.59,;.33,-4.19,;-1.17,-3.79,;-2.66,-3.4,;-2.26,-1.9,;-3.89,-4.07,;-4.88,-2.49,;-6.75,-2.53,;-5.51,-1.8,;-3.62,-1.88,;-3.15,-.9,;-4.25,-1.27,;2.22,-6.06,;1.13,-7.15,;-.37,-6.75,;-1.45,-7.84,;3.7,-6.46,)| Show InChI InChI=1S/C23H29NO3/c1-3-5-20-16-18(7-9-22(25)27-4-2)6-8-19(20)10-13-23(26)17-24-14-11-21(23)12-15-24/h3,6,8,16,21,26H,1,4-5,7,9,11-12,14-15,17H2,2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article	6	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Tested for its inhibitory activity against rat microsomal quinuclidine squalene synthase (SQS)				Bioorg Med Chem Lett 7: 597-600 (1997) Article DOI: 10.1016/S0960-894X(97)00053-X BindingDB Entry DOI: 10.7270/Q2C24WFT
					More data for this Ligand-Target Pair
Squalene synthase (Rattus norvegicus)	BDBM50291315 (5-[3-Allyl-4-(3-hydroxy-1-aza-bicyclo[2.2.2]oct-3-...) Show SMILES COC(=O)CCCCc1ccc(C#CC2(O)CN3CCC2CC3)c(CC=C)c1 |THB:13:14:19.18:21.22,15:14:19.18:21.22,(22.09,-2.1,;20.76,-2.86,;19.42,-2.1,;19.42,-.56,;18.08,-2.89,;16.75,-2.12,;15.43,-2.9,;14.09,-2.13,;12.76,-2.91,;12.76,-4.45,;11.44,-5.23,;10.11,-4.45,;8.77,-5.23,;7.45,-6.01,;6.19,-6.88,;7.66,-7.28,;6.4,-8.41,;4.96,-7.63,;3.26,-8.24,;3.14,-6.74,;4.77,-6.14,;4.96,-4.38,;5.36,-5.6,;10.08,-2.93,;8.76,-2.17,;7.43,-2.94,;6.09,-2.18,;11.42,-2.15,)| Show InChI InChI=1S/C24H31NO3/c1-3-6-21-17-19(7-4-5-8-23(26)28-2)9-10-20(21)11-14-24(27)18-25-15-12-22(24)13-16-25/h3,9-10,17,22,27H,1,4-8,12-13,15-16,18H2,2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	8	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Tested for its inhibitory activity against rat microsomal quinuclidine squalene synthase (SQS)				Bioorg Med Chem Lett 7: 597-600 (1997) Article DOI: 10.1016/S0960-894X(97)00053-X BindingDB Entry DOI: 10.7270/Q2C24WFT
					More data for this Ligand-Target Pair
Squalene synthase (Rattus norvegicus)	BDBM50291311 (6-[3-Allyl-4-(3-hydroxy-1-aza-bicyclo[2.2.2]oct-3-...) Show SMILES COC(=O)CCCCCc1ccc(C#CC2(O)CN3CCC2CC3)c(CC=C)c1 |THB:14:15:20.19:22.23,16:15:20.19:22.23,(23.43,-2.86,;22.09,-2.1,;20.76,-2.86,;20.76,-4.4,;19.42,-2.1,;18.08,-2.89,;16.75,-2.12,;15.43,-2.9,;14.09,-2.13,;12.76,-2.91,;12.76,-4.45,;11.44,-5.23,;10.11,-4.45,;8.77,-5.23,;7.45,-6.01,;6.19,-6.88,;7.66,-7.28,;6.4,-8.41,;4.96,-7.63,;3.26,-8.24,;3.14,-6.74,;4.77,-6.14,;4.96,-4.38,;5.36,-5.6,;10.08,-2.93,;8.76,-2.17,;7.43,-2.94,;6.09,-2.18,;11.42,-2.15,)| Show InChI InChI=1S/C25H33NO3/c1-3-7-22-18-20(8-5-4-6-9-24(27)29-2)10-11-21(22)12-15-25(28)19-26-16-13-23(25)14-17-26/h3,10-11,18,23,28H,1,4-9,13-14,16-17,19H2,2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article	20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Tested for its inhibitory activity against rat microsomal quinuclidine squalene synthase (SQS)				Bioorg Med Chem Lett 7: 597-600 (1997) Article DOI: 10.1016/S0960-894X(97)00053-X BindingDB Entry DOI: 10.7270/Q2C24WFT
					More data for this Ligand-Target Pair
Squalene synthase (Rattus norvegicus)	BDBM50291316 (3-[3-Allyl-4-(3-hydroxy-1-aza-bicyclo[2.2.2]oct-3-...) Show SMILES COC(=O)CCc1ccc(C#CC2(O)CN3CCC2CC3)c(CC=C)c1 |THB:11:12:17.16:19.20,13:12:17.16:19.20,(19.42,-2.1,;18.08,-2.89,;16.75,-2.12,;16.75,-.58,;15.43,-2.9,;14.09,-2.13,;12.76,-2.91,;12.76,-4.45,;11.44,-5.23,;10.11,-4.45,;8.77,-5.23,;7.45,-6.01,;6.19,-6.88,;7.66,-7.28,;6.4,-8.41,;4.96,-7.63,;3.26,-8.24,;3.14,-6.74,;4.77,-6.14,;4.96,-4.38,;5.36,-5.6,;10.08,-2.93,;8.76,-2.17,;7.43,-2.94,;6.09,-2.18,;11.42,-2.15,)| Show InChI InChI=1S/C22H27NO3/c1-3-4-19-15-17(6-8-21(24)26-2)5-7-18(19)9-12-22(25)16-23-13-10-20(22)11-14-23/h3,5,7,15,20,25H,1,4,6,8,10-11,13-14,16H2,2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Tested for its inhibitory activity against rat microsomal quinuclidine squalene synthase (SQS)				Bioorg Med Chem Lett 7: 597-600 (1997) Article DOI: 10.1016/S0960-894X(97)00053-X BindingDB Entry DOI: 10.7270/Q2C24WFT
					More data for this Ligand-Target Pair
Squalene synthase (Homo sapiens (Human))	BDBM50075719 (3-[3-Allyl-4-(3-hydroxy-1-aza-bicyclo[2.2.2]oct-3-...) Show SMILES CCOC(=O)CCc1ccc(C#CC2(O)CN3CCC2CC3)c(CC=C)c1 |THB:12:13:18.17:20.21,14:13:18.17:20.21,(10.63,-1.41,;9.54,-2.5,;9.94,-3.98,;8.86,-5.08,;9.25,-6.57,;7.36,-4.68,;6.27,-5.77,;4.78,-5.38,;4.38,-3.89,;2.9,-3.49,;1.81,-4.59,;.33,-4.19,;-1.17,-3.79,;-2.66,-3.4,;-2.26,-1.9,;-3.89,-4.07,;-4.88,-2.49,;-6.75,-2.53,;-5.51,-1.8,;-3.62,-1.88,;-3.15,-.9,;-4.25,-1.27,;2.22,-6.06,;1.13,-7.15,;-.37,-6.75,;-1.45,-7.84,;3.7,-6.46,)| Show InChI InChI=1S/C23H29NO3/c1-3-5-20-16-18(7-9-22(25)27-4-2)6-8-19(20)10-13-23(26)17-24-14-11-21(23)12-15-24/h3,6,8,16,21,26H,1,4-5,7,9,11-12,14-15,17H2,2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article	43	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Tested for its inhibitory activity against human microsomal quinuclidine squalene synthase (SQS)				Bioorg Med Chem Lett 7: 597-600 (1997) Article DOI: 10.1016/S0960-894X(97)00053-X BindingDB Entry DOI: 10.7270/Q2C24WFT
					More data for this Ligand-Target Pair
Squalene synthase (Rattus norvegicus)	BDBM50291317 (CHEMBL154472 | [3-Allyl-4-(3-hydroxy-1-aza-bicyclo...) Show SMILES CCOC(=O)Cc1ccc(C#CC2(O)CN3CCC2CC3)c(CC=C)c1 |THB:11:12:17.16:19.20,13:12:17.16:19.20,(19.42,-2.1,;18.08,-2.89,;16.75,-2.12,;15.43,-2.9,;15.43,-4.44,;14.09,-2.13,;12.76,-2.91,;12.76,-4.45,;11.44,-5.23,;10.11,-4.45,;8.77,-5.23,;7.45,-6.01,;6.19,-6.88,;7.66,-7.28,;6.4,-8.41,;4.96,-7.63,;3.26,-8.24,;3.14,-6.74,;4.77,-6.14,;4.96,-4.38,;5.36,-5.6,;10.08,-2.93,;8.76,-2.17,;7.43,-2.94,;6.09,-2.18,;11.42,-2.15,)| Show InChI InChI=1S/C22H27NO3/c1-3-5-19-14-17(15-21(24)26-4-2)6-7-18(19)8-11-22(25)16-23-12-9-20(22)10-13-23/h3,6-7,14,20,25H,1,4-5,9-10,12-13,15-16H2,2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Tested for its inhibitory activity against rat microsomal quinuclidine squalene synthase (SQS)				Bioorg Med Chem Lett 7: 597-600 (1997) Article DOI: 10.1016/S0960-894X(97)00053-X BindingDB Entry DOI: 10.7270/Q2C24WFT
					More data for this Ligand-Target Pair
Squalene synthase (Rattus norvegicus)	BDBM50291318 (3-[3-Allyl-4-(3-hydroxy-1-aza-bicyclo[2.2.2]oct-3-...) Show SMILES OC1(CN2CCC1CC2)C#Cc1ccc(CCC#N)cc1CC=C |THB:9:1:5.4:7.8,0:1:5.4:7.8,(7.67,-7.29,;6.19,-6.88,;6.4,-8.42,;4.96,-7.64,;3.26,-8.25,;3.14,-6.75,;4.78,-6.15,;4.96,-4.38,;5.37,-5.61,;7.45,-6.01,;8.78,-5.24,;10.12,-4.46,;11.45,-5.23,;12.77,-4.46,;12.77,-2.91,;14.1,-2.13,;15.44,-2.91,;16.76,-2.12,;18.1,-1.35,;11.43,-2.15,;10.09,-2.93,;8.77,-2.17,;7.44,-2.94,;6.1,-2.18,)| Show InChI InChI=1S/C21H24N2O/c1-2-4-19-15-17(5-3-12-22)6-7-18(19)8-11-21(24)16-23-13-9-20(21)10-14-23/h2,6-7,15,20,24H,1,3-5,9-10,13-14,16H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	>250	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Tested for its inhibitory activity against rat microsomal quinuclidine squalene synthase (SQS)				Bioorg Med Chem Lett 7: 597-600 (1997) Article DOI: 10.1016/S0960-894X(97)00053-X BindingDB Entry DOI: 10.7270/Q2C24WFT
					More data for this Ligand-Target Pair
Squalene synthase (Rattus norvegicus)	BDBM50291313 (3-[3-Allyl-4-(3-hydroxy-1-aza-bicyclo[2.2.2]oct-3-...) Show SMILES CCN(CC)C(=O)CCc1ccc(C#CC2(O)CN3CCC2CC3)c(CC=C)c1 |THB:14:15:20.19:22.23,16:15:20.19:22.23,(19.46,-5.19,;18.12,-4.43,;18.1,-2.89,;19.44,-2.11,;20.78,-2.86,;16.76,-2.12,;16.76,-.58,;15.44,-2.91,;14.1,-2.13,;12.77,-2.91,;12.77,-4.46,;11.45,-5.23,;10.12,-4.46,;8.78,-5.24,;7.45,-6.01,;6.19,-6.88,;7.67,-7.29,;6.4,-8.42,;4.96,-7.64,;3.26,-8.25,;3.14,-6.75,;4.78,-6.15,;4.96,-4.38,;5.37,-5.61,;10.09,-2.93,;8.77,-2.17,;7.44,-2.94,;6.1,-2.18,;11.43,-2.15,)| Show InChI InChI=1S/C25H34N2O2/c1-4-7-22-18-20(9-11-24(28)27(5-2)6-3)8-10-21(22)12-15-25(29)19-26-16-13-23(25)14-17-26/h4,8,10,18,23,29H,1,5-7,9,11,13-14,16-17,19H2,2-3H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	>250	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Tested for its inhibitory activity against rat microsomal quinuclidine squalene synthase (SQS)				Bioorg Med Chem Lett 7: 597-600 (1997) Article DOI: 10.1016/S0960-894X(97)00053-X BindingDB Entry DOI: 10.7270/Q2C24WFT
					More data for this Ligand-Target Pair
Squalene synthase (Rattus norvegicus)	BDBM50291319 (3-[3-Allyl-4-(3-hydroxy-1-aza-bicyclo[2.2.2]oct-3-...) Show SMILES CNC(=O)CCc1ccc(C#CC2(O)CN3CCC2CC3)c(CC=C)c1 |THB:11:12:17.16:19.20,13:12:17.16:19.20,(19.42,-2.1,;18.08,-2.89,;16.75,-2.12,;16.75,-.58,;15.43,-2.9,;14.09,-2.13,;12.76,-2.91,;12.76,-4.45,;11.44,-5.23,;10.11,-4.45,;8.77,-5.23,;7.45,-6.01,;6.19,-6.88,;7.66,-7.28,;6.4,-8.41,;4.96,-7.63,;3.26,-8.24,;3.14,-6.74,;4.77,-6.14,;4.96,-4.38,;5.36,-5.6,;10.08,-2.93,;8.76,-2.17,;7.43,-2.94,;6.09,-2.18,;11.42,-2.15,)| Show InChI InChI=1S/C22H28N2O2/c1-3-4-19-15-17(6-8-21(25)23-2)5-7-18(19)9-12-22(26)16-24-13-10-20(22)11-14-24/h3,5,7,15,20,26H,1,4,6,8,10-11,13-14,16H2,2H3,(H,23,25)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	>250	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Tested for its inhibitory activity against rat microsomal quinuclidine squalene synthase (SQS)				Bioorg Med Chem Lett 7: 597-600 (1997) Article DOI: 10.1016/S0960-894X(97)00053-X BindingDB Entry DOI: 10.7270/Q2C24WFT
					More data for this Ligand-Target Pair
Squalene synthase (Rattus norvegicus)	BDBM50291314 (3-[3-Allyl-4-(3-hydroxy-1-aza-bicyclo[2.2.2]oct-3-...) Show SMILES NC(=O)CCc1ccc(C#CC2(O)CN3CCC2CC3)c(CC=C)c1 |THB:10:11:16.15:18.19,12:11:16.15:18.19,(18.09,-2.89,;16.75,-2.12,;16.75,-.58,;15.43,-2.9,;14.09,-2.13,;12.76,-2.91,;12.76,-4.45,;11.44,-5.23,;10.11,-4.45,;8.77,-5.24,;7.45,-6.01,;6.19,-6.88,;7.66,-7.28,;6.4,-8.41,;4.96,-7.64,;3.26,-8.24,;3.14,-6.74,;4.77,-6.15,;4.96,-4.38,;5.36,-5.61,;10.09,-2.93,;8.76,-2.17,;7.43,-2.94,;6.1,-2.18,;11.43,-2.15,)| Show InChI InChI=1S/C21H26N2O2/c1-2-3-18-14-16(5-7-20(22)24)4-6-17(18)8-11-21(25)15-23-12-9-19(21)10-13-23/h2,4,6,14,19,25H,1,3,5,7,9-10,12-13,15H2,(H2,22,24)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	>250	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Tested for its inhibitory activity against rat microsomal quinuclidine squalene synthase (SQS)				Bioorg Med Chem Lett 7: 597-600 (1997) Article DOI: 10.1016/S0960-894X(97)00053-X BindingDB Entry DOI: 10.7270/Q2C24WFT
					More data for this Ligand-Target Pair
Cathepsin B (Homo sapiens (Human))	BDBM50201701 (CHEMBL390474 | cis-4-(2,3-dimethylphenoxy)-6-oxa-1...) Show SMILES Cc1cccc(O[C@H]2CCN3C[C@H]2OC3=O)c1C Show InChI InChI=1S/C14H17NO3/c1-9-4-3-5-11(10(9)2)17-12-6-7-15-8-13(12)18-14(15)16/h3-5,12-13H,6-8H2,1-2H3/t12-,13+/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	1	n/a	n/a	n/a	n/a	n/a	n/a
The Genomics Institute of the Novartis Research Foundation Curated by ChEMBL					Assay Description Inhibition of human recombinant cathepsin B				Bioorg Med Chem Lett 17: 1254-9 (2007) Article DOI: 10.1016/j.bmcl.2006.12.014 BindingDB Entry DOI: 10.7270/Q2QN66DT
					More data for this Ligand-Target Pair
Cathepsin B (Homo sapiens (Human))	BDBM50201705 ((1R,2S)-2-(benzyloxy)-7-oxa-5-aza-bicyclo[3.2.1]oc...) Show SMILES O=C1O[C@@H]2CN1CC[C@@H]2OCc1ccccc1 Show InChI InChI=1S/C13H15NO3/c15-13-14-7-6-11(12(8-14)17-13)16-9-10-4-2-1-3-5-10/h1-5,11-12H,6-9H2/t11-,12+/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	2	n/a	n/a	n/a	n/a	n/a	n/a
The Genomics Institute of the Novartis Research Foundation Curated by ChEMBL					Assay Description Inhibition of human recombinant cathepsin B				Bioorg Med Chem Lett 17: 1254-9 (2007) Article DOI: 10.1016/j.bmcl.2006.12.014 BindingDB Entry DOI: 10.7270/Q2QN66DT
					More data for this Ligand-Target Pair
Epidermal growth factor receptor (Homo sapiens (Human))	BDBM4779 (CHEMBL31965 | CHEMBL545315 | CI-1033 | Canertinib ...) Show SMILES Fc1ccc(Nc2ncnc3cc(OCCCN4CCOCC4)c(NC(=O)C=C)cc23)cc1Cl Show InChI InChI=1S/C24H25ClFN5O3/c1-2-23(32)30-21-13-17-20(14-22(21)34-9-3-6-31-7-10-33-11-8-31)27-15-28-24(17)29-16-4-5-19(26)18(25)12-16/h2,4-5,12-15H,1,3,6-11H2,(H,30,32)(H,27,28,29)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	2.30	n/a	n/a	n/a	n/a	n/a	n/a
The Scripps Research Institute Curated by ChEMBL					Assay Description Inhibition of EGFR (unknown origin)				Bioorg Med Chem Lett 18: 5916-9 (2008) Article DOI: 10.1016/j.bmcl.2008.07.062 BindingDB Entry DOI: 10.7270/Q2M0457X
					More data for this Ligand-Target Pair
Cathepsin B (Homo sapiens (Human))	BDBM50201700 ((1R,2S)-2-phenoxy-7-oxa-5-aza-bicyclo[3.2.1]octan-...) Show SMILES O=C1O[C@@H]2CN1CC[C@@H]2Oc1ccccc1 Show InChI InChI=1S/C12H13NO3/c14-12-13-7-6-10(11(8-13)16-12)15-9-4-2-1-3-5-9/h1-5,10-11H,6-8H2/t10-,11+/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	5	n/a	n/a	n/a	n/a	n/a	n/a
The Genomics Institute of the Novartis Research Foundation Curated by ChEMBL					Assay Description Inhibition of human recombinant cathepsin B				Bioorg Med Chem Lett 17: 1254-9 (2007) Article DOI: 10.1016/j.bmcl.2006.12.014 BindingDB Entry DOI: 10.7270/Q2QN66DT
					More data for this Ligand-Target Pair
Type-1 angiotensin II receptor (Cavia porcellus)	BDBM50047126 (2-Ethyl-4-[2'-(1H-tetrazol-5-yl)-biphenyl-4-ylmeth...) Show SMILES CCc1cc(OCc2ccc(cc2)-c2ccccc2-c2nnn[nH]2)c2CCCCc2n1 Show InChI InChI=1S/C25H25N5O/c1-2-19-15-24(22-9-5-6-10-23(22)26-19)31-16-17-11-13-18(14-12-17)20-7-3-4-8-21(20)25-27-29-30-28-25/h3-4,7-8,11-15H,2,5-6,9-10,16H2,1H3,(H,27,28,29,30)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article	n/a	n/a	5	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Compound was tested for in vitro inhibition of specific binding of [I-125]AII to Angiotensin II receptor, type 1 in guinea pig adrenal membrane prepa...				Bioorg Med Chem Lett 4: 2615-2620 (1994) Article DOI: 10.1016/S0960-894X(01)80295-X BindingDB Entry DOI: 10.7270/Q22J6BTX
					More data for this Ligand-Target Pair
Type-1 angiotensin II receptor (Cavia porcellus)	BDBM50283596 (1-[4-(2-Ethyl-5,6,7,8-tetrahydro-quinolin-4-yloxym...) Show SMILES CCc1cc(OCc2ccc(c(c2)C(C)=O)-c2ccccc2-c2nnn[nH]2)c2CCCCc2n1 Show InChI InChI=1S/C27H27N5O2/c1-3-19-15-26(23-10-6-7-11-25(23)28-19)34-16-18-12-13-21(24(14-18)17(2)33)20-8-4-5-9-22(20)27-29-31-32-30-27/h4-5,8-9,12-15H,3,6-7,10-11,16H2,1-2H3,(H,29,30,31,32)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article	n/a	n/a	6	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Compound was tested for in vitro inhibition of specific binding of [I-125]AII to AT1 receptor in guinea pig adrenal membrane preparation				Bioorg Med Chem Lett 4: 2615-2620 (1994) Article DOI: 10.1016/S0960-894X(01)80295-X BindingDB Entry DOI: 10.7270/Q22J6BTX
					More data for this Ligand-Target Pair
Type-1 angiotensin II receptor (Cavia porcellus)	BDBM50283591 (4-[2-Chloro-2'-(2H-tetrazol-5-yl)-biphenyl-4-ylmet...) Show SMILES CCc1cc(OCc2ccc(c(Cl)c2)-c2ccccc2-c2nnn[nH]2)c2CCCCc2n1 Show InChI InChI=1S/C25H24ClN5O/c1-2-17-14-24(21-9-5-6-10-23(21)27-17)32-15-16-11-12-19(22(26)13-16)18-7-3-4-8-20(18)25-28-30-31-29-25/h3-4,7-8,11-14H,2,5-6,9-10,15H2,1H3,(H,28,29,30,31)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	n/a	n/a	7	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Compound was tested for in vitro inhibition of specific binding of [I-125]AII to AT1 receptor in guinea pig adrenal membrane preparation				Bioorg Med Chem Lett 4: 2615-2620 (1994) Article DOI: 10.1016/S0960-894X(01)80295-X BindingDB Entry DOI: 10.7270/Q22J6BTX
					More data for this Ligand-Target Pair
Cathepsin B (Homo sapiens (Human))	BDBM50201699 ((1R,2S)-2-isobutoxy-7-oxa-5-aza-bicyclo[3.2.1]octa...) Show SMILES CC(C)CO[C@H]1CCN2C[C@H]1OC2=O Show InChI InChI=1S/C10H17NO3/c1-7(2)6-13-8-3-4-11-5-9(8)14-10(11)12/h7-9H,3-6H2,1-2H3/t8-,9+/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	8	n/a	n/a	n/a	n/a	n/a	n/a
The Genomics Institute of the Novartis Research Foundation Curated by ChEMBL					Assay Description Inhibition of human recombinant cathepsin B				Bioorg Med Chem Lett 17: 1254-9 (2007) Article DOI: 10.1016/j.bmcl.2006.12.014 BindingDB Entry DOI: 10.7270/Q2QN66DT
					More data for this Ligand-Target Pair
Type-1 angiotensin II receptor (Cavia porcellus)	BDBM50283597 (2-Ethyl-4-[2-methoxy-2'-(2H-tetrazol-5-yl)-bipheny...) Show SMILES CCc1cc(OCc2ccc(c(OC)c2)-c2ccccc2-c2nnn[nH]2)c2CCCCc2n1 Show InChI InChI=1S/C26H27N5O2/c1-3-18-15-25(22-10-6-7-11-23(22)27-18)33-16-17-12-13-20(24(14-17)32-2)19-8-4-5-9-21(19)26-28-30-31-29-26/h4-5,8-9,12-15H,3,6-7,10-11,16H2,1-2H3,(H,28,29,30,31)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article	n/a	n/a	8	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Compound was tested for in vitro inhibition of specific binding of [I-125]AII to AT1 receptor in guinea pig adrenal membrane preparation				Bioorg Med Chem Lett 4: 2615-2620 (1994) Article DOI: 10.1016/S0960-894X(01)80295-X BindingDB Entry DOI: 10.7270/Q22J6BTX
					More data for this Ligand-Target Pair
Type-1 angiotensin II receptor (Cavia porcellus)	BDBM50283587 (2-Ethyl-4-[3-fluoro-2'-(2H-tetrazol-5-yl)-biphenyl...) Show SMILES CCc1cc(OCc2ccc(cc2F)-c2ccccc2-c2nnn[nH]2)c2CCCCc2n1 Show InChI InChI=1S/C25H24FN5O/c1-2-18-14-24(21-9-5-6-10-23(21)27-18)32-15-17-12-11-16(13-22(17)26)19-7-3-4-8-20(19)25-28-30-31-29-25/h3-4,7-8,11-14H,2,5-6,9-10,15H2,1H3,(H,28,29,30,31)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	n/a	n/a	9	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Compound was tested for in vitro inhibition of specific binding of [I-125]AII to Angiotensin II receptor, type 1 in guinea pig adrenal membrane prepa...				Bioorg Med Chem Lett 4: 2615-2620 (1994) Article DOI: 10.1016/S0960-894X(01)80295-X BindingDB Entry DOI: 10.7270/Q22J6BTX
					More data for this Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-4 (Homo sapiens (Human))	BDBM4567 (4-anilinoquinazoline deriv. 2 | BMC163482 Compound...) Show SMILES Brc1cccc(Nc2ncnc3ccc(NC(=O)C=C)cc23)c1 Show InChI InChI=1S/C17H13BrN4O/c1-2-16(23)21-13-6-7-15-14(9-13)17(20-10-19-15)22-12-5-3-4-11(18)8-12/h2-10H,1H2,(H,21,23)(H,19,20,22)	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	12	n/a	n/a	n/a	n/a	n/a	n/a
The Scripps Research Institute Curated by ChEMBL					Assay Description Inhibition of HER4 (unknown origin)				Bioorg Med Chem Lett 18: 5916-9 (2008) Article DOI: 10.1016/j.bmcl.2008.07.062 BindingDB Entry DOI: 10.7270/Q2M0457X
					More data for this Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-4 (Homo sapiens (Human))	BDBM4779 (CHEMBL31965 | CHEMBL545315 | CI-1033 | Canertinib ...) Show SMILES Fc1ccc(Nc2ncnc3cc(OCCCN4CCOCC4)c(NC(=O)C=C)cc23)cc1Cl Show InChI InChI=1S/C24H25ClFN5O3/c1-2-23(32)30-21-13-17-20(14-22(21)34-9-3-6-31-7-10-33-11-8-31)27-15-28-24(17)29-16-4-5-19(26)18(25)12-16/h2,4-5,12-15H,1,3,6-11H2,(H,30,32)(H,27,28,29)	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	14	n/a	n/a	n/a	n/a	n/a	n/a
The Scripps Research Institute Curated by ChEMBL					Assay Description Inhibition of HER4 (unknown origin)				Bioorg Med Chem Lett 18: 5916-9 (2008) Article DOI: 10.1016/j.bmcl.2008.07.062 BindingDB Entry DOI: 10.7270/Q2M0457X
					More data for this Ligand-Target Pair
Cathepsin S (Homo sapiens (Human))	BDBM50201701 (CHEMBL390474 | cis-4-(2,3-dimethylphenoxy)-6-oxa-1...) Show SMILES Cc1cccc(O[C@H]2CCN3C[C@H]2OC3=O)c1C Show InChI InChI=1S/C14H17NO3/c1-9-4-3-5-11(10(9)2)17-12-6-7-15-8-13(12)18-14(15)16/h3-5,12-13H,6-8H2,1-2H3/t12-,13+/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	16	n/a	n/a	n/a	n/a	n/a	n/a
The Genomics Institute of the Novartis Research Foundation Curated by ChEMBL					Assay Description Inhibition of human recombinant cathepsin S				Bioorg Med Chem Lett 17: 1254-9 (2007) Article DOI: 10.1016/j.bmcl.2006.12.014 BindingDB Entry DOI: 10.7270/Q2QN66DT
					More data for this Ligand-Target Pair
Calcium-dependent protein kinase 1 (Plasmodium Falciparum)	BDBM36336 (CID24762166 | Purfalcamine, 1) Show SMILES N[C@H]1CC[C@@H](CC1)Nc1nc(Nc2ccc(cc2)C(=O)N2CCCCC2)c2ncn(-c3cccc(F)c3)c2n1 |r,wU:4.7,wD:1.0,(-8.67,.31,;-7.34,-.46,;-7.34,-2,;-6,-2.77,;-4.67,-2,;-4.67,-.46,;-6,.31,;-3.33,-2.77,;-2,-2,;-2,-.46,;-.67,.31,;-.67,1.85,;.67,2.62,;2,1.85,;3.33,2.62,;3.33,4.16,;2,4.93,;.67,4.16,;4.67,4.93,;4.67,6.47,;6,4.16,;6,2.62,;7.34,1.85,;8.67,2.62,;8.67,4.16,;7.34,4.93,;.67,-.46,;2.13,.02,;3.04,-1.23,;2.13,-2.47,;2.9,-3.81,;2.13,-5.14,;2.9,-6.47,;4.44,-6.47,;5.21,-5.14,;6.75,-5.14,;4.44,-3.81,;.67,-2,;-.67,-2.77,)| Show InChI InChI=1S/C29H33FN8O/c30-20-5-4-6-24(17-20)38-18-32-25-26(35-29(36-27(25)38)34-23-13-9-21(31)10-14-23)33-22-11-7-19(8-12-22)28(39)37-15-2-1-3-16-37/h4-8,11-12,17-18,21,23H,1-3,9-10,13-16,31H2,(H2,33,34,35,36)/t21-,23-	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	17	n/a	n/a	n/a	n/a	7.5	24
The Scripps Research Institute					Assay Description The test compounds and enzyme were mixed in buffer, and the substrate and [gamma-33P] ATP/ATP were added to the mixture to initiate the reaction. Aft...				Nat Chem Biol 4: 347-56 (2008) Article DOI: 10.1038/nchembio.87 BindingDB Entry DOI: 10.7270/Q2TB1573
					More data for this Ligand-Target Pair
Cathepsin S (Homo sapiens (Human))	BDBM50201700 ((1R,2S)-2-phenoxy-7-oxa-5-aza-bicyclo[3.2.1]octan-...) Show SMILES O=C1O[C@@H]2CN1CC[C@@H]2Oc1ccccc1 Show InChI InChI=1S/C12H13NO3/c14-12-13-7-6-10(11(8-13)16-12)15-9-4-2-1-3-5-9/h1-5,10-11H,6-8H2/t10-,11+/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	17	n/a	n/a	n/a	n/a	n/a	n/a
The Genomics Institute of the Novartis Research Foundation Curated by ChEMBL					Assay Description Inhibition of human recombinant cathepsin S				Bioorg Med Chem Lett 17: 1254-9 (2007) Article DOI: 10.1016/j.bmcl.2006.12.014 BindingDB Entry DOI: 10.7270/Q2QN66DT
					More data for this Ligand-Target Pair
Dipeptidyl peptidase 1 (Homo sapiens (Human))	BDBM50201701 (CHEMBL390474 | cis-4-(2,3-dimethylphenoxy)-6-oxa-1...) Show SMILES Cc1cccc(O[C@H]2CCN3C[C@H]2OC3=O)c1C Show InChI InChI=1S/C14H17NO3/c1-9-4-3-5-11(10(9)2)17-12-6-7-15-8-13(12)18-14(15)16/h3-5,12-13H,6-8H2,1-2H3/t12-,13+/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	18	n/a	n/a	n/a	n/a	n/a	n/a
The Genomics Institute of the Novartis Research Foundation Curated by ChEMBL					Assay Description Inhibition of human recombinant cathepsin C				Bioorg Med Chem Lett 17: 1254-9 (2007) Article DOI: 10.1016/j.bmcl.2006.12.014 BindingDB Entry DOI: 10.7270/Q2QN66DT
					More data for this Ligand-Target Pair
Type-1 angiotensin II receptor (Cavia porcellus)	BDBM50009714 (CHEMBL191 | {2-Butyl-5-chloro-3-[2'-(2H-tetrazol-5...) Show SMILES CCCCC1=NC(Cl)C(CO)N1Cc1ccc(cc1)-c1ccccc1-c1nnn[nH]1 |t:4| Show InChI InChI=1S/C22H25ClN6O/c1-2-3-8-20-24-21(23)19(14-30)29(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)22-25-27-28-26-22/h4-7,9-12,19,21,30H,2-3,8,13-14H2,1H3,(H,25,26,27,28)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	n/a	n/a	18	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Compound was tested for in vitro inhibition of specific binding of [I-125]AII to Angiotensin II receptor, type 1 in guinea pig adrenal membrane prepa...				Bioorg Med Chem Lett 4: 2615-2620 (1994) Article DOI: 10.1016/S0960-894X(01)80295-X BindingDB Entry DOI: 10.7270/Q22J6BTX
					More data for this Ligand-Target Pair
Type-1 angiotensin II receptor (Cavia porcellus)	BDBM50283593 (4-(2-Ethyl-5,6,7,8-tetrahydro-quinolin-4-yloxymeth...) Show SMILES CCc1cc(OCc2ccc(c(c2)C(=O)OC)-c2ccccc2-c2nnn[nH]2)c2CCCCc2n1 Show InChI InChI=1S/C27H27N5O3/c1-3-18-15-25(22-10-6-7-11-24(22)28-18)35-16-17-12-13-20(23(14-17)27(33)34-2)19-8-4-5-9-21(19)26-29-31-32-30-26/h4-5,8-9,12-15H,3,6-7,10-11,16H2,1-2H3,(H,29,30,31,32)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	n/a	n/a	20	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Compound was tested for in vitro inhibition of specific binding of [I-125]AII to AT1 receptor in guinea pig adrenal membrane preparation				Bioorg Med Chem Lett 4: 2615-2620 (1994) Article DOI: 10.1016/S0960-894X(01)80295-X BindingDB Entry DOI: 10.7270/Q22J6BTX
					More data for this Ligand-Target Pair
Procathepsin L (Homo sapiens (Human))	BDBM50201701 (CHEMBL390474 | cis-4-(2,3-dimethylphenoxy)-6-oxa-1...) Show SMILES Cc1cccc(O[C@H]2CCN3C[C@H]2OC3=O)c1C Show InChI InChI=1S/C14H17NO3/c1-9-4-3-5-11(10(9)2)17-12-6-7-15-8-13(12)18-14(15)16/h3-5,12-13H,6-8H2,1-2H3/t12-,13+/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	22	n/a	n/a	n/a	n/a	n/a	n/a
The Genomics Institute of the Novartis Research Foundation Curated by ChEMBL					Assay Description Inhibition of human recombinant cathepsin L				Bioorg Med Chem Lett 17: 1254-9 (2007) Article DOI: 10.1016/j.bmcl.2006.12.014 BindingDB Entry DOI: 10.7270/Q2QN66DT
					More data for this Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2 (Homo sapiens (Human))	BDBM4567 (4-anilinoquinazoline deriv. 2 | BMC163482 Compound...) Show SMILES Brc1cccc(Nc2ncnc3ccc(NC(=O)C=C)cc23)c1 Show InChI InChI=1S/C17H13BrN4O/c1-2-16(23)21-13-6-7-15-14(9-13)17(20-10-19-15)22-12-5-3-4-11(18)8-12/h2-10H,1H2,(H,21,23)(H,19,20,22)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	24	n/a	n/a	n/a	n/a	n/a	n/a
The Scripps Research Institute Curated by ChEMBL					Assay Description Inhibition of HER2 (unknown origin)				Bioorg Med Chem Lett 18: 5916-9 (2008) Article DOI: 10.1016/j.bmcl.2008.07.062 BindingDB Entry DOI: 10.7270/Q2M0457X
					More data for this Ligand-Target Pair
Procathepsin L (Homo sapiens (Human))	BDBM50201700 ((1R,2S)-2-phenoxy-7-oxa-5-aza-bicyclo[3.2.1]octan-...) Show SMILES O=C1O[C@@H]2CN1CC[C@@H]2Oc1ccccc1 Show InChI InChI=1S/C12H13NO3/c14-12-13-7-6-10(11(8-13)16-12)15-9-4-2-1-3-5-9/h1-5,10-11H,6-8H2/t10-,11+/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	26	n/a	n/a	n/a	n/a	n/a	n/a
The Genomics Institute of the Novartis Research Foundation Curated by ChEMBL					Assay Description Inhibition of human recombinant cathepsin L				Bioorg Med Chem Lett 17: 1254-9 (2007) Article DOI: 10.1016/j.bmcl.2006.12.014 BindingDB Entry DOI: 10.7270/Q2QN66DT
					More data for this Ligand-Target Pair
Type-1 angiotensin II receptor (Cavia porcellus)	BDBM50283590 (4-(2-Ethyl-5,6,7,8-tetrahydro-quinolin-4-yloxymeth...) Show SMILES CCc1cc(OCc2ccc(c(c2)C(O)=O)-c2ccccc2-c2nnn[nH]2)c2CCCCc2n1 Show InChI InChI=1S/C26H25N5O3/c1-2-17-14-24(21-9-5-6-10-23(21)27-17)34-15-16-11-12-19(22(13-16)26(32)33)18-7-3-4-8-20(18)25-28-30-31-29-25/h3-4,7-8,11-14H,2,5-6,9-10,15H2,1H3,(H,32,33)(H,28,29,30,31)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	n/a	n/a	27	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Compound was tested for in vitro inhibition of specific binding of [I-125]AII to AT1 receptor in guinea pig adrenal membrane preparation				Bioorg Med Chem Lett 4: 2615-2620 (1994) Article DOI: 10.1016/S0960-894X(01)80295-X BindingDB Entry DOI: 10.7270/Q22J6BTX
					More data for this Ligand-Target Pair
Calcium-dependent protein kinase 1 (Plasmodium Falciparum)	BDBM36340 (4-{2-trans-(4-Amino-cyclohexylamino)-6-[4-(piperid...) Show SMILES N[C@H]1CC[C@@H](CC1)Nc1nc(Nc2ccc(cc2)C(=O)N2CCCCC2)c2ncn(-c3ccc(cc3)C(O)=O)c2n1 |r,wU:4.7,wD:1.0,(-8.67,1.65,;-7.34,.88,;-7.34,-.66,;-6,-1.43,;-4.67,-.66,;-4.67,.88,;-6,1.65,;-3.33,-1.43,;-2,-.66,;-2,.88,;-.67,1.65,;-.67,3.19,;.67,3.96,;2,3.19,;3.33,3.96,;3.33,5.5,;2,6.27,;.67,5.5,;4.67,6.27,;4.67,7.81,;6,5.5,;6,3.96,;7.34,3.19,;8.67,3.96,;8.67,5.5,;7.34,6.27,;.67,.88,;2.13,1.35,;3.04,.11,;2.13,-1.14,;2.9,-2.47,;2.13,-3.81,;2.9,-5.14,;4.44,-5.14,;5.21,-3.81,;4.44,-2.47,;5.21,-6.47,;4.44,-7.81,;6.75,-6.47,;.67,-.66,;-.67,-1.43,)| Show InChI InChI=1S/C30H34N8O3/c31-21-8-12-23(13-9-21)34-30-35-26(33-22-10-4-19(5-11-22)28(39)37-16-2-1-3-17-37)25-27(36-30)38(18-32-25)24-14-6-20(7-15-24)29(40)41/h4-7,10-11,14-15,18,21,23H,1-3,8-9,12-13,16-17,31H2,(H,40,41)(H2,33,34,35,36)/t21-,23-	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	28	n/a	n/a	n/a	n/a	7.5	24
The Scripps Research Institute					Assay Description The test compounds and enzyme were mixed in buffer, and the substrate and [gamma-33P] ATP/ATP were added to the mixture to initiate the reaction. Aft...				Nat Chem Biol 4: 347-56 (2008) Article DOI: 10.1038/nchembio.87 BindingDB Entry DOI: 10.7270/Q2TB1573
					More data for this Ligand-Target Pair
Tyrosine-protein kinase Blk (Homo sapiens (Human))	BDBM4779 (CHEMBL31965 | CHEMBL545315 | CI-1033 | Canertinib ...) Show SMILES Fc1ccc(Nc2ncnc3cc(OCCCN4CCOCC4)c(NC(=O)C=C)cc23)cc1Cl Show InChI InChI=1S/C24H25ClFN5O3/c1-2-23(32)30-21-13-17-20(14-22(21)34-9-3-6-31-7-10-33-11-8-31)27-15-28-24(17)29-16-4-5-19(26)18(25)12-16/h2,4-5,12-15H,1,3,6-11H2,(H,30,32)(H,27,28,29)	Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	29	n/a	n/a	n/a	n/a	n/a	n/a
The Scripps Research Institute Curated by ChEMBL					Assay Description Inhibition of Blk (unknown origin) expressed in mouse BAF3 cells assessed as cytotoxicity				Bioorg Med Chem Lett 18: 5916-9 (2008) Article DOI: 10.1016/j.bmcl.2008.07.062 BindingDB Entry DOI: 10.7270/Q2M0457X
					More data for this Ligand-Target Pair
Type-1 angiotensin II receptor (Cavia porcellus)	BDBM50283589 (2-Ethyl-4-[2'-methyl-6'-(2H-tetrazol-5-yl)-bipheny...) Show SMILES CCc1cc(OCc2ccc(cc2)-c2c(C)cccc2-c2nnn[nH]2)c2CCCCc2n1 Show InChI InChI=1S/C26H27N5O/c1-3-20-15-24(21-8-4-5-10-23(21)27-20)32-16-18-11-13-19(14-12-18)25-17(2)7-6-9-22(25)26-28-30-31-29-26/h6-7,9,11-15H,3-5,8,10,16H2,1-2H3,(H,28,29,30,31)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article	n/a	n/a	29	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Compound was tested for in vitro inhibition of specific binding of [I-125]AII to Angiotensin II receptor, type 1 in guinea pig adrenal membrane prepa...				Bioorg Med Chem Lett 4: 2615-2620 (1994) Article DOI: 10.1016/S0960-894X(01)80295-X BindingDB Entry DOI: 10.7270/Q22J6BTX
					More data for this Ligand-Target Pair
Dipeptidyl peptidase 1 (Homo sapiens (Human))	BDBM50201700 ((1R,2S)-2-phenoxy-7-oxa-5-aza-bicyclo[3.2.1]octan-...) Show SMILES O=C1O[C@@H]2CN1CC[C@@H]2Oc1ccccc1 Show InChI InChI=1S/C12H13NO3/c14-12-13-7-6-10(11(8-13)16-12)15-9-4-2-1-3-5-9/h1-5,10-11H,6-8H2/t10-,11+/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	29	n/a	n/a	n/a	n/a	n/a	n/a
The Genomics Institute of the Novartis Research Foundation Curated by ChEMBL					Assay Description Inhibition of human recombinant cathepsin C				Bioorg Med Chem Lett 17: 1254-9 (2007) Article DOI: 10.1016/j.bmcl.2006.12.014 BindingDB Entry DOI: 10.7270/Q2QN66DT
					More data for this Ligand-Target Pair
Cathepsin K (Homo sapiens (Human))	BDBM50201701 (CHEMBL390474 | cis-4-(2,3-dimethylphenoxy)-6-oxa-1...) Show SMILES Cc1cccc(O[C@H]2CCN3C[C@H]2OC3=O)c1C Show InChI InChI=1S/C14H17NO3/c1-9-4-3-5-11(10(9)2)17-12-6-7-15-8-13(12)18-14(15)16/h3-5,12-13H,6-8H2,1-2H3/t12-,13+/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	38	n/a	n/a	n/a	n/a	n/a	n/a
The Genomics Institute of the Novartis Research Foundation Curated by ChEMBL					Assay Description Inhibition of human recombinant cathepsin K				Bioorg Med Chem Lett 17: 1254-9 (2007) Article DOI: 10.1016/j.bmcl.2006.12.014 BindingDB Entry DOI: 10.7270/Q2QN66DT
					More data for this Ligand-Target Pair
Cathepsin B (Homo sapiens (Human))	BDBM50201698 (CHEMBL230473 | rac-trans4-(2,3-dimethylphenoxy)-6-...) Show SMILES Cc1cccc(O[C@H]2CCN3C[C@@H]2OC3=O)c1C Show InChI InChI=1S/C14H17NO3/c1-9-4-3-5-11(10(9)2)17-12-6-7-15-8-13(12)18-14(15)16/h3-5,12-13H,6-8H2,1-2H3/t12-,13-/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	46	n/a	n/a	n/a	n/a	n/a	n/a
The Genomics Institute of the Novartis Research Foundation Curated by ChEMBL					Assay Description Inhibition of human recombinant cathepsin B				Bioorg Med Chem Lett 17: 1254-9 (2007) Article DOI: 10.1016/j.bmcl.2006.12.014 BindingDB Entry DOI: 10.7270/Q2QN66DT
					More data for this Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2 (Homo sapiens (Human))	BDBM4779 (CHEMBL31965 | CHEMBL545315 | CI-1033 | Canertinib ...) Show SMILES Fc1ccc(Nc2ncnc3cc(OCCCN4CCOCC4)c(NC(=O)C=C)cc23)cc1Cl Show InChI InChI=1S/C24H25ClFN5O3/c1-2-23(32)30-21-13-17-20(14-22(21)34-9-3-6-31-7-10-33-11-8-31)27-15-28-24(17)29-16-4-5-19(26)18(25)12-16/h2,4-5,12-15H,1,3,6-11H2,(H,30,32)(H,27,28,29)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	48	n/a	n/a	n/a	n/a	n/a	n/a
The Scripps Research Institute Curated by ChEMBL					Assay Description Inhibition of HER2 (unknown origin)				Bioorg Med Chem Lett 18: 5916-9 (2008) Article DOI: 10.1016/j.bmcl.2008.07.062 BindingDB Entry DOI: 10.7270/Q2M0457X
					More data for this Ligand-Target Pair
Tyrosine-protein kinase Blk (Homo sapiens (Human))	BDBM4779 (CHEMBL31965 | CHEMBL545315 | CI-1033 | Canertinib ...) Show SMILES Fc1ccc(Nc2ncnc3cc(OCCCN4CCOCC4)c(NC(=O)C=C)cc23)cc1Cl Show InChI InChI=1S/C24H25ClFN5O3/c1-2-23(32)30-21-13-17-20(14-22(21)34-9-3-6-31-7-10-33-11-8-31)27-15-28-24(17)29-16-4-5-19(26)18(25)12-16/h2,4-5,12-15H,1,3,6-11H2,(H,30,32)(H,27,28,29)	Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	50	n/a	n/a	n/a	n/a	n/a	n/a
The Scripps Research Institute Curated by ChEMBL					Assay Description Inhibition of Blk (unknown origin)				Bioorg Med Chem Lett 18: 5916-9 (2008) Article DOI: 10.1016/j.bmcl.2008.07.062 BindingDB Entry DOI: 10.7270/Q2M0457X
					More data for this Ligand-Target Pair
Type-1 angiotensin II receptor (Cavia porcellus)	BDBM50283592 (2-Ethyl-4-[4'-methyl-2'-(2H-tetrazol-5-yl)-bipheny...) Show SMILES CCc1cc(OCc2ccc(cc2)-c2ccc(C)cc2-c2nnn[nH]2)c2CCCCc2n1 Show InChI InChI=1S/C26H27N5O/c1-3-20-15-25(22-6-4-5-7-24(22)27-20)32-16-18-9-11-19(12-10-18)21-13-8-17(2)14-23(21)26-28-30-31-29-26/h8-15H,3-7,16H2,1-2H3,(H,28,29,30,31)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article	n/a	n/a	54	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Compound was tested for in vitro inhibition of specific binding of [I-125]AII to Angiotensin II receptor, type 1 in guinea pig adrenal membrane prepa...				Bioorg Med Chem Lett 4: 2615-2620 (1994) Article DOI: 10.1016/S0960-894X(01)80295-X BindingDB Entry DOI: 10.7270/Q22J6BTX
					More data for this Ligand-Target Pair
Cytoplasmic tyrosine-protein kinase BMX (Homo sapiens (Human))	BDBM4779 (CHEMBL31965 | CHEMBL545315 | CI-1033 | Canertinib ...) Show SMILES Fc1ccc(Nc2ncnc3cc(OCCCN4CCOCC4)c(NC(=O)C=C)cc23)cc1Cl Show InChI InChI=1S/C24H25ClFN5O3/c1-2-23(32)30-21-13-17-20(14-22(21)34-9-3-6-31-7-10-33-11-8-31)27-15-28-24(17)29-16-4-5-19(26)18(25)12-16/h2,4-5,12-15H,1,3,6-11H2,(H,30,32)(H,27,28,29)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	62	n/a	n/a	n/a	n/a	n/a	n/a
The Scripps Research Institute Curated by ChEMBL					Assay Description Inhibition of Bmx (unknown origin) expressed in mouse BAF3 cells assessed as cytotoxicity				Bioorg Med Chem Lett 18: 5916-9 (2008) Article DOI: 10.1016/j.bmcl.2008.07.062 BindingDB Entry DOI: 10.7270/Q2M0457X
					More data for this Ligand-Target Pair
Type-1 angiotensin II receptor (Cavia porcellus)	BDBM50283595 (2-Ethyl-4-[5'-methoxy-2'-(2H-tetrazol-5-yl)-biphen...) Show SMILES CCc1cc(OCc2ccc(cc2)-c2cc(OC)ccc2-c2nnn[nH]2)c2CCCCc2n1 Show InChI InChI=1S/C26H27N5O2/c1-3-19-14-25(22-6-4-5-7-24(22)27-19)33-16-17-8-10-18(11-9-17)23-15-20(32-2)12-13-21(23)26-28-30-31-29-26/h8-15H,3-7,16H2,1-2H3,(H,28,29,30,31)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article	n/a	n/a	67	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Compound was tested for in vitro inhibition of specific binding of [I-125]AII to Angiotensin II receptor, type 1 in guinea pig adrenal membrane prepa...				Bioorg Med Chem Lett 4: 2615-2620 (1994) Article DOI: 10.1016/S0960-894X(01)80295-X BindingDB Entry DOI: 10.7270/Q22J6BTX
					More data for this Ligand-Target Pair
Epidermal growth factor receptor (Homo sapiens (Human))	BDBM50196094 (CHEMBL3960167) Show SMILES CN(C)C\C=C\C(=O)N1CCCC[C@H](C1)n1c(NC(=O)c2ccnc(C)c2)nc2cccc(C)c12 |r| Show InChI InChI=1S/C27H34N6O2/c1-19-9-7-11-23-25(19)33(27(29-23)30-26(35)21-13-14-28-20(2)17-21)22-10-5-6-16-32(18-22)24(34)12-8-15-31(3)4/h7-9,11-14,17,22H,5-6,10,15-16,18H2,1-4H3,(H,29,30,35)/b12-8+/t22-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	68	n/a	n/a	n/a	n/a	n/a	n/a
Genomics Institute of the Novartis Research Foundation Curated by ChEMBL					Assay Description Inhibition of wild type EGFR phosphorylation in human HaCaT cells incubated for 3 hrs by ELISA method				J Med Chem 59: 6671-89 (2016) Article DOI: 10.1021/acs.jmedchem.5b01985 BindingDB Entry DOI: 10.7270/Q2RF5X00
					More data for this Ligand-Target Pair				3D Structure (crystal)
Calcium-dependent protein kinase 1 (Plasmodium Falciparum)	BDBM36339 (3-{2-trans-(4-Amino-cyclohexylamino)-6-[4-(piperid...) Show SMILES N[C@H]1CC[C@@H](CC1)Nc1nc(Nc2ccc(cc2)C(=O)N2CCCCC2)c2ncn(-c3cccc(c3)C(O)=O)c2n1 |r,wU:4.7,wD:1.0,(-8.67,.31,;-7.34,-.46,;-7.34,-2,;-6,-2.77,;-4.67,-2,;-4.67,-.46,;-6,.31,;-3.33,-2.77,;-2,-2,;-2,-.46,;-.67,.31,;-.67,1.85,;.67,2.62,;2,1.85,;3.33,2.62,;3.33,4.16,;2,4.93,;.67,4.16,;4.67,4.93,;4.67,6.47,;6,4.16,;6,2.62,;7.34,1.85,;8.67,2.62,;8.67,4.16,;7.34,4.93,;.67,-.46,;2.13,.02,;3.04,-1.23,;2.13,-2.47,;2.9,-3.81,;2.13,-5.14,;2.9,-6.47,;4.44,-6.47,;5.21,-5.14,;4.44,-3.81,;6.75,-5.14,;7.84,-6.23,;7.52,-3.81,;.67,-2,;-.67,-2.77,)| Show InChI InChI=1S/C30H34N8O3/c31-21-9-13-23(14-10-21)34-30-35-26(33-22-11-7-19(8-12-22)28(39)37-15-2-1-3-16-37)25-27(36-30)38(18-32-25)24-6-4-5-20(17-24)29(40)41/h4-8,11-12,17-18,21,23H,1-3,9-10,13-16,31H2,(H,40,41)(H2,33,34,35,36)/t21-,23-	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	71	n/a	n/a	n/a	n/a	7.5	24
The Scripps Research Institute					Assay Description The test compounds and enzyme were mixed in buffer, and the substrate and [gamma-33P] ATP/ATP were added to the mixture to initiate the reaction. Aft...				Nat Chem Biol 4: 347-56 (2008) Article DOI: 10.1038/nchembio.87 BindingDB Entry DOI: 10.7270/Q2TB1573
					More data for this Ligand-Target Pair
Epidermal growth factor receptor (Homo sapiens (Human))	BDBM50196093 (CHEMBL3939913) Show SMILES CN(C)C\C=C\C(=O)N1CCCC[C@H](C1)n1c(NC(=O)c2ccnc(c2)C(F)(F)F)nc2cccc(C)c12 |r| Show InChI InChI=1S/C27H31F3N6O2/c1-18-8-6-10-21-24(18)36(20-9-4-5-15-35(17-20)23(37)11-7-14-34(2)3)26(32-21)33-25(38)19-12-13-31-22(16-19)27(28,29)30/h6-8,10-13,16,20H,4-5,9,14-15,17H2,1-3H3,(H,32,33,38)/b11-7+/t20-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	72	n/a	n/a	n/a	n/a	n/a	n/a
Genomics Institute of the Novartis Research Foundation Curated by ChEMBL					Assay Description Inhibition of wild type EGFR phosphorylation in human HaCaT cells incubated for 3 hrs by ELISA method				J Med Chem 59: 6671-89 (2016) Article DOI: 10.1021/acs.jmedchem.5b01985 BindingDB Entry DOI: 10.7270/Q2RF5X00
					More data for this Ligand-Target Pair
Epidermal growth factor receptor (Homo sapiens (Human))	BDBM50029668 (AZD-9291 | Osimertinib | US10085983, Compound AZD-...) Show SMILES COc1cc(N(C)CCN(C)C)c(NC(=O)C=C)cc1Nc1nccc(n1)-c1cn(C)c2ccccc12 Show InChI InChI=1S/C28H33N7O2/c1-7-27(36)30-22-16-23(26(37-6)17-25(22)34(4)15-14-33(2)3)32-28-29-13-12-21(31-28)20-18-35(5)24-11-9-8-10-19(20)24/h7-13,16-18H,1,14-15H2,2-6H3,(H,30,36)(H,29,31,32)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase DrugBank MCE PC cid PC sid PDB UniChem Patents Similars	DrugBank PDB Article PubMed	n/a	n/a	74	n/a	n/a	n/a	n/a	n/a	n/a
Genomics Institute of the Novartis Research Foundation Curated by ChEMBL					Assay Description Inhibition of wild type EGFR phosphorylation in human HaCaT cells incubated for 3 hrs by ELISA method				J Med Chem 59: 6671-89 (2016) Article DOI: 10.1021/acs.jmedchem.5b01985 BindingDB Entry DOI: 10.7270/Q2RF5X00
					More data for this Ligand-Target Pair				3D Structure (crystal)
Type-1 angiotensin II receptor (Cavia porcellus)	BDBM50283588 (4-[4'-Chloro-2'-(2H-tetrazol-5-yl)-biphenyl-4-ylme...) Show SMILES CCc1cc(OCc2ccc(cc2)-c2ccc(Cl)cc2-c2nnn[nH]2)c2CCCCc2n1 Show InChI InChI=1S/C25H24ClN5O/c1-2-19-14-24(21-5-3-4-6-23(21)27-19)32-15-16-7-9-17(10-8-16)20-12-11-18(26)13-22(20)25-28-30-31-29-25/h7-14H,2-6,15H2,1H3,(H,28,29,30,31)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article	n/a	n/a	93	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Compound was tested for in vitro inhibition of specific binding of [I-125]AII to Angiotensin II receptor, type 1 in guinea pig adrenal membrane prepa...				Bioorg Med Chem Lett 4: 2615-2620 (1994) Article DOI: 10.1016/S0960-894X(01)80295-X BindingDB Entry DOI: 10.7270/Q22J6BTX
					More data for this Ligand-Target Pair
Type-1/Type-2 angiotensin II receptor (Homo sapiens (Human))	BDBM50005340 (2-Butyl-1-[2'-(1H-tetrazol-5-yl)-biphenyl-4-ylmeth...) Show SMILES CCCCc1nc2ccccc2n1Cc1ccc(cc1)-c1ccccc1-c1nnn[nH]1 Show InChI InChI=1S/C25H24N6/c1-2-3-12-24-26-22-10-6-7-11-23(22)31(24)17-18-13-15-19(16-14-18)20-8-4-5-9-21(20)25-27-29-30-28-25/h4-11,13-16H,2-3,12,17H2,1H3,(H,27,28,29,30)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	96	n/a	n/a	n/a	n/a	n/a	n/a
ICI Pharmaceuticals Curated by ChEMBL					Assay Description Concentration required for 50% displacement of the specifically bound [3-[125I]-iodotyrosyl]-angiotensin II from angiotensin II receptor in the membr...				J Med Chem 35: 877-85 (1992) BindingDB Entry DOI: 10.7270/Q23R0W37
					More data for this Ligand-Target Pair

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