Compile Data Set for Download or QSAR

Found 3050 hits with Last Name = 'burdick' 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
Coagulation factor X (Homo sapiens (Human))	BDBM12751 (1-(3-carbamimidoylphenyl)-3-methyl-N-[4-(2-sulfamo...) Show SMILES Cc1cc(C(=O)Nc2ccc(cc2)-c2ccccc2S(N)(=O)=O)n(n1)-c1cccc(c1)C(N)=N Show InChI InChI=1S/C24H22N6O3S/c1-15-13-21(30(29-15)19-6-4-5-17(14-19)23(25)26)24(31)28-18-11-9-16(10-12-18)20-7-2-3-8-22(20)34(27,32)33/h2-14H,1H3,(H3,25,26)(H,28,31)(H2,27,32,33)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	0.0130	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pharmaceutical Research Institute Curated by ChEMBL					Assay Description Tested in vitro for inhibition of human Coagulation factor X				J Med Chem 46: 5298-315 (2003) Article DOI: 10.1021/jm030212h BindingDB Entry DOI: 10.7270/Q2ZW1MP2
					More data for this Ligand-Target Pair
Coagulation factor X (Homo sapiens (Human))	BDBM12751 (1-(3-carbamimidoylphenyl)-3-methyl-N-[4-(2-sulfamo...) Show SMILES Cc1cc(C(=O)Nc2ccc(cc2)-c2ccccc2S(N)(=O)=O)n(n1)-c1cccc(c1)C(N)=N Show InChI InChI=1S/C24H22N6O3S/c1-15-13-21(30(29-15)19-6-4-5-17(14-19)23(25)26)24(31)28-18-11-9-16(10-12-18)20-7-2-3-8-22(20)34(27,32)33/h2-14H,1H3,(H3,25,26)(H,28,31)(H2,27,32,33)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	0.0130	-61.5	n/a	n/a	n/a	n/a	n/a	7.0	22
Bristol-Myers Squibb Company					Assay Description Ki values were obtained from human purified enzyme. All assays were run in microtiter plates. Plates were read for 30 min at 405 nm. Rates were deter...				Bioorg Med Chem Lett 14: 5263-7 (2004) Article DOI: 10.1016/j.bmcl.2004.08.034 BindingDB Entry DOI: 10.7270/Q2TH8JX0
					More data for this Ligand-Target Pair
Coagulation factor X (Homo sapiens (Human))	BDBM12754 (1-(3-carbamimidoylphenyl)-N-(2-fluoro-4-{1H-imidaz...) Show SMILES NC(=N)c1cccc(c1)-n1nc(cc1C(=O)Nc1ccc(cc1F)-n1cnc2ncccc12)C(F)(F)F Show InChI InChI=1S/C24H16F4N8O/c25-16-10-14(35-12-32-22-18(35)5-2-8-31-22)6-7-17(16)33-23(37)19-11-20(24(26,27)28)34-36(19)15-4-1-3-13(9-15)21(29)30/h1-12H,(H3,29,30)(H,33,37)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	0.0240	-60.0	n/a	n/a	n/a	n/a	n/a	7.0	22
Bristol-Myers Squibb Company					Assay Description Ki values were obtained from human purified enzyme. All assays were run in microtiter plates. Plates were read for 30 min at 405 nm. Rates were deter...				Bioorg Med Chem Lett 14: 5263-7 (2004) Article DOI: 10.1016/j.bmcl.2004.08.034 BindingDB Entry DOI: 10.7270/Q2TH8JX0
					More data for this Ligand-Target Pair
Coagulation factor X (Homo sapiens (Human))	BDBM12757 (1-(3-carbamimidoylphenyl)-N-(2-fluoro-4-{3H-imidaz...) Show SMILES NC(=N)c1cccc(c1)-n1nc(cc1C(=O)Nc1ccc(cc1F)-n1cnc2cccnc12)C(F)(F)F Show InChI InChI=1S/C24H16F4N8O/c25-16-10-14(35-12-32-18-5-2-8-31-22(18)35)6-7-17(16)33-23(37)19-11-20(24(26,27)28)34-36(19)15-4-1-3-13(9-15)21(29)30/h1-12H,(H3,29,30)(H,33,37)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	0.0280	-59.6	n/a	n/a	n/a	n/a	n/a	7.0	22
Bristol-Myers Squibb Company					Assay Description Ki values were obtained from human purified enzyme. All assays were run in microtiter plates. Plates were read for 30 min at 405 nm. Rates were deter...				Bioorg Med Chem Lett 14: 5263-7 (2004) Article DOI: 10.1016/j.bmcl.2004.08.034 BindingDB Entry DOI: 10.7270/Q2TH8JX0
					More data for this Ligand-Target Pair
Coagulation factor X (Homo sapiens (Human))	BDBM12755 (1-(3-carbamimidoylphenyl)-N-(2-fluoro-4-{1H-imidaz...) Show SMILES NC(=N)c1cccc(c1)-n1nc(cc1C(=O)Nc1ccc(cc1F)-n1cnc2cnccc12)C(F)(F)F Show InChI InChI=1S/C24H16F4N8O/c25-16-9-14(35-12-32-18-11-31-7-6-19(18)35)4-5-17(16)33-23(37)20-10-21(24(26,27)28)34-36(20)15-3-1-2-13(8-15)22(29)30/h1-12H,(H3,29,30)(H,33,37)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	0.0360	-59.0	n/a	n/a	n/a	n/a	n/a	7.0	22
Bristol-Myers Squibb Company					Assay Description Ki values were obtained from human purified enzyme. All assays were run in microtiter plates. Plates were read for 30 min at 405 nm. Rates were deter...				Bioorg Med Chem Lett 14: 5263-7 (2004) Article DOI: 10.1016/j.bmcl.2004.08.034 BindingDB Entry DOI: 10.7270/Q2TH8JX0
					More data for this Ligand-Target Pair
Coagulation factor X (Homo sapiens (Human))	BDBM12756 (1-(3-carbamimidoylphenyl)-N-(2-fluoro-4-{3H-imidaz...) Show SMILES NC(=N)c1cccc(c1)-n1nc(cc1C(=O)Nc1ccc(cc1F)-n1cnc2ccncc12)C(F)(F)F Show InChI InChI=1S/C24H16F4N8O/c25-16-9-14(35-12-32-18-6-7-31-11-20(18)35)4-5-17(16)33-23(37)19-10-21(24(26,27)28)34-36(19)15-3-1-2-13(8-15)22(29)30/h1-12H,(H3,29,30)(H,33,37)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	0.0440	-58.5	n/a	n/a	n/a	n/a	n/a	7.0	22
Bristol-Myers Squibb Company					Assay Description Ki values were obtained from human purified enzyme. All assays were run in microtiter plates. Plates were read for 30 min at 405 nm. Rates were deter...				Bioorg Med Chem Lett 14: 5263-7 (2004) Article DOI: 10.1016/j.bmcl.2004.08.034 BindingDB Entry DOI: 10.7270/Q2TH8JX0
					More data for this Ligand-Target Pair
Coagulation factor X (Homo sapiens (Human))	BDBM12766 (1-(3-carbamimidoylphenyl)-N-[4-(2-oxo-2,7a-dihydro...) Show SMILES NC(=N)c1cccc(c1)-n1nc(cc1C(=O)Nc1ccc(cc1)-n1c2ccccc2[nH]c1=O)C(F)(F)F Show InChI InChI=1S/C25H18F3N7O2/c26-25(27,28)21-13-20(35(33-21)17-5-3-4-14(12-17)22(29)30)23(36)31-15-8-10-16(11-9-15)34-19-7-2-1-6-18(19)32-24(34)37/h1-13H,(H3,29,30)(H,31,36)(H,32,37)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	0.0580	-57.8	n/a	n/a	n/a	n/a	n/a	7.0	22
Bristol-Myers Squibb Company					Assay Description Ki values were obtained from human purified enzyme. All assays were run in microtiter plates. Plates were read for 30 min at 405 nm. Rates were deter...				Bioorg Med Chem Lett 14: 5263-7 (2004) Article DOI: 10.1016/j.bmcl.2004.08.034 BindingDB Entry DOI: 10.7270/Q2TH8JX0
					More data for this Ligand-Target Pair
Coagulation factor X (Homo sapiens (Human))	BDBM12763 (1-(3-carbamimidoylphenyl)-N-[2-fluoro-4-(5-nitro-1...) Show SMILES NC(=N)c1cccc(c1)-n1nc(cc1C(=O)Nc1ccc(cc1F)-n1cnc2cc(ccc12)[N+]([O-])=O)C(F)(F)F Show InChI InChI=1S/C25H16F4N8O3/c26-17-9-14(35-12-32-19-10-16(37(39)40)5-7-20(19)35)4-6-18(17)33-24(38)21-11-22(25(27,28)29)34-36(21)15-3-1-2-13(8-15)23(30)31/h1-12H,(H3,30,31)(H,33,38)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	0.0800	-57.1	n/a	n/a	n/a	n/a	n/a	7.0	22
Bristol-Myers Squibb Company					Assay Description Ki values were obtained from human purified enzyme. All assays were run in microtiter plates. Plates were read for 30 min at 405 nm. Rates were deter...				Bioorg Med Chem Lett 14: 5263-7 (2004) Article DOI: 10.1016/j.bmcl.2004.08.034 BindingDB Entry DOI: 10.7270/Q2TH8JX0
					More data for this Ligand-Target Pair
Coagulation factor X (Homo sapiens (Human))	BDBM12767 (1-(3-carbamimidoylphenyl)-N-[4-(1H-imidazol-1-yl)p...) Show SMILES NC(=N)c1cccc(c1)-n1nc(cc1C(=O)Nc1ccc(cc1)-n1ccnc1)C(F)(F)F Show InChI InChI=1S/C21H16F3N7O/c22-21(23,24)18-11-17(31(29-18)16-3-1-2-13(10-16)19(25)26)20(32)28-14-4-6-15(7-5-14)30-9-8-27-12-30/h1-12H,(H3,25,26)(H,28,32)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	0.0910	-56.7	n/a	n/a	n/a	n/a	n/a	7.0	22
Bristol-Myers Squibb Company					Assay Description Ki values were obtained from human purified enzyme. All assays were run in microtiter plates. Plates were read for 30 min at 405 nm. Rates were deter...				Bioorg Med Chem Lett 14: 5263-7 (2004) Article DOI: 10.1016/j.bmcl.2004.08.034 BindingDB Entry DOI: 10.7270/Q2TH8JX0
					More data for this Ligand-Target Pair
Coagulation factor X (Homo sapiens (Human))	BDBM12752 (N-[4-(1H-1,3-benzodiazol-1-yl)phenyl]-1-(3-carbami...) Show SMILES NC(=N)c1cccc(c1)-n1nc(cc1C(=O)Nc1ccc(cc1)-n1cnc2ccccc12)C(F)(F)F Show InChI InChI=1S/C25H18F3N7O/c26-25(27,28)22-13-21(35(33-22)18-5-3-4-15(12-18)23(29)30)24(36)32-16-8-10-17(11-9-16)34-14-31-19-6-1-2-7-20(19)34/h1-14H,(H3,29,30)(H,32,36)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	0.0940	-56.7	n/a	n/a	n/a	n/a	n/a	7.0	22
Bristol-Myers Squibb Company					Assay Description Ki values were obtained from human purified enzyme. All assays were run in microtiter plates. Plates were read for 30 min at 405 nm. Rates were deter...				Bioorg Med Chem Lett 14: 5263-7 (2004) Article DOI: 10.1016/j.bmcl.2004.08.034 BindingDB Entry DOI: 10.7270/Q2TH8JX0
					More data for this Ligand-Target Pair
Coagulation factor X (Homo sapiens (Human))	BDBM12753 (N-[4-(1H-1,3-benzodiazol-1-yl)-2-fluorophenyl]-1-(...) Show SMILES NC(=N)c1cccc(c1)-n1nc(cc1C(=O)Nc1ccc(cc1F)-n1cnc2ccccc12)C(F)(F)F Show InChI InChI=1S/C25H17F4N7O/c26-17-11-15(35-13-32-19-6-1-2-7-20(19)35)8-9-18(17)33-24(37)21-12-22(25(27,28)29)34-36(21)16-5-3-4-14(10-16)23(30)31/h1-13H,(H3,30,31)(H,33,37)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	0.100	-56.5	n/a	n/a	n/a	n/a	n/a	7.0	22
Bristol-Myers Squibb Company					Assay Description Ki values were obtained from human purified enzyme. All assays were run in microtiter plates. Plates were read for 30 min at 405 nm. Rates were deter...				Bioorg Med Chem Lett 14: 5263-7 (2004) Article DOI: 10.1016/j.bmcl.2004.08.034 BindingDB Entry DOI: 10.7270/Q2TH8JX0
					More data for this Ligand-Target Pair
Epidermal growth factor receptor (Homo sapiens (Human))	BDBM5446 (CHEMBL553 | ERLOTINIB HYDROCHLORIDE | Erlotinib | ...) Show SMILES COCCOc1cc2ncnc(Nc3cccc(c3)C#C)c2cc1OCCOC Show InChI InChI=1S/C22H23N3O4/c1-4-16-6-5-7-17(12-16)25-22-18-13-20(28-10-8-26-2)21(29-11-9-27-3)14-19(18)23-15-24-22/h1,5-7,12-15H,8-11H2,2-3H3,(H,23,24,25)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	DrugBank MMDB PDB Article PubMed	0.100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Genentech Inc. Curated by ChEMBL					Assay Description Inhibition of wild-type EGFR (unknown origin) by high-throughput biochemical screening				J Med Chem 57: 10176-91 (2014) Article DOI: 10.1021/jm501578n BindingDB Entry DOI: 10.7270/Q2XK8H5B
					More data for this Ligand-Target Pair				3D Structure (crystal)
Epidermal growth factor receptor (Homo sapiens (Human))	BDBM5446 (CHEMBL553 | ERLOTINIB HYDROCHLORIDE | Erlotinib | ...) Show SMILES COCCOc1cc2ncnc(Nc3cccc(c3)C#C)c2cc1OCCOC Show InChI InChI=1S/C22H23N3O4/c1-4-16-6-5-7-17(12-16)25-22-18-13-20(28-10-8-26-2)21(29-11-9-27-3)14-19(18)23-15-24-22/h1,5-7,12-15H,8-11H2,2-3H3,(H,23,24,25)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	DrugBank MMDB PDB Article PubMed	0.100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Genentech Curated by ChEMBL					Assay Description Inhibition of recombinant human N-terminal GST-tagged EGFR catalytic domain (669 to 1210 residues) expressed in baculovirus expression system by mass...				ACS Med Chem Lett 7: 100-4 (2016) Article DOI: 10.1021/acsmedchemlett.5b00428 BindingDB Entry DOI: 10.7270/Q25T3NCC
					More data for this Ligand-Target Pair				3D Structure (crystal)
Epidermal growth factor receptor (Homo sapiens (Human))	BDBM5446 (CHEMBL553 | ERLOTINIB HYDROCHLORIDE | Erlotinib | ...) Show SMILES COCCOc1cc2ncnc(Nc3cccc(c3)C#C)c2cc1OCCOC Show InChI InChI=1S/C22H23N3O4/c1-4-16-6-5-7-17(12-16)25-22-18-13-20(28-10-8-26-2)21(29-11-9-27-3)14-19(18)23-15-24-22/h1,5-7,12-15H,8-11H2,2-3H3,(H,23,24,25)	PDB KEGG UniProtKB/SwissProt antibodypedia antibodypedia antibodypedia antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	0.100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Genentech Inc. Curated by ChEMBL					Assay Description Inhibition of EGFR T790M/L858R mutant (unknown origin) by high-throughput biochemical screening				J Med Chem 57: 10176-91 (2014) Article DOI: 10.1021/jm501578n BindingDB Entry DOI: 10.7270/Q2XK8H5B
					More data for this Ligand-Target Pair				3D Structure (crystal)
Coagulation factor X (Homo sapiens (Human))	BDBM12762 (N-[4-(5-amino-1H-1,3-benzodiazol-1-yl)-2-fluorophe...) Show SMILES NC(=N)c1cccc(c1)-n1nc(cc1C(=O)Nc1ccc(cc1F)-n1cnc2cc(N)ccc12)C(F)(F)F Show InChI InChI=1S/C25H18F4N8O/c26-17-10-15(36-12-33-19-9-14(30)4-7-20(19)36)5-6-18(17)34-24(38)21-11-22(25(27,28)29)35-37(21)16-3-1-2-13(8-16)23(31)32/h1-12H,30H2,(H3,31,32)(H,34,38)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	0.120	-56.1	n/a	n/a	n/a	n/a	n/a	7.0	22
Bristol-Myers Squibb Company					Assay Description Ki values were obtained from human purified enzyme. All assays were run in microtiter plates. Plates were read for 30 min at 405 nm. Rates were deter...				Bioorg Med Chem Lett 14: 5263-7 (2004) Article DOI: 10.1016/j.bmcl.2004.08.034 BindingDB Entry DOI: 10.7270/Q2TH8JX0
					More data for this Ligand-Target Pair
Coagulation factor X (Homo sapiens (Human))	BDBM12657 (1-[3-(Aminomethyl)phenyl]-N-[3-fluoro-2-(methylsul...) Show SMILES CS(=O)(=O)c1ccccc1-c1ccc(NC(=O)c2cc(nn2-c2cccc(CN)c2)C(F)(F)F)c(F)c1 Show InChI InChI=1S/C25H20F4N4O3S/c1-37(35,36)22-8-3-2-7-18(22)16-9-10-20(19(26)12-16)31-24(34)21-13-23(25(27,28)29)32-33(21)17-6-4-5-15(11-17)14-30/h2-13H,14,30H2,1H3,(H,31,34)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article PubMed	0.150	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pharmaceutical Research Institute Curated by ChEMBL					Assay Description Tested in vitro for inhibition of human Coagulation factor X				J Med Chem 46: 5298-315 (2003) Article DOI: 10.1021/jm030212h BindingDB Entry DOI: 10.7270/Q2ZW1MP2
					More data for this Ligand-Target Pair				3D Structure (crystal)
Coagulation factor X (Homo sapiens (Human))	BDBM12769 (N-[4-(1H-1,3-benzodiazol-1-yl)phenyl]-1-(3-carbami...) Show SMILES Cc1ncn(n1)-c1cc(C(=O)Nc2ccc(cc2)-n2cnc3ccccc23)n(n1)-c1cccc(c1)C(N)=N Show InChI InChI=1S/C27H22N10O/c1-17-30-16-36(33-17)25-14-24(37(34-25)21-6-4-5-18(13-21)26(28)29)27(38)32-19-9-11-20(12-10-19)35-15-31-22-7-2-3-8-23(22)35/h2-16H,1H3,(H3,28,29)(H,32,38)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.190	-54.9	n/a	n/a	n/a	n/a	n/a	7.0	22
Bristol-Myers Squibb Company					Assay Description Ki values were obtained from human purified enzyme. All assays were run in microtiter plates. Plates were read for 30 min at 405 nm. Rates were deter...				Bioorg Med Chem Lett 14: 5263-7 (2004) Article DOI: 10.1016/j.bmcl.2004.08.034 BindingDB Entry DOI: 10.7270/Q2TH8JX0
					More data for this Ligand-Target Pair
Cannabinoid receptor 2 (Homo sapiens (Human))	BDBM50306528 ((6aR,10aR)-6,6,9-trimethyl-3-(2-methyloctan-2-yl)-...) Show SMILES CCCCCCC(C)(C)c1cc(O)c2[C@@H]3C=C(C)CC[C@H]3C(C)(C)Oc2c1 |r,t:15| Show InChI InChI=1S/C25H38O2/c1-7-8-9-10-13-24(3,4)18-15-21(26)23-19-14-17(2)11-12-20(19)25(5,6)27-22(23)16-18/h14-16,19-20,26H,7-13H2,1-6H3/t19-,20-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	0.200	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
AMRI Curated by ChEMBL					Assay Description Displacement of [3H]CP-55940 from CB2 receptor				Bioorg Med Chem Lett 20: 1424-6 (2010) Article DOI: 10.1016/j.bmcl.2009.12.092 BindingDB Entry DOI: 10.7270/Q2PC32GV
					More data for this Ligand-Target Pair
Coagulation factor X (Homo sapiens (Human))	BDBM12772 (N-[4-(1H-1,3-benzodiazol-1-yl)phenyl]-1-(3-carbami...) Show SMILES NC(=N)c1cccc(c1)-n1nc(cc1C(=O)Nc1ccc(cc1)-n1cnc2ccccc12)-c1cccnc1 Show InChI InChI=1S/C29H22N8O/c30-28(31)19-5-3-7-23(15-19)37-27(16-25(35-37)20-6-4-14-32-17-20)29(38)34-21-10-12-22(13-11-21)36-18-33-24-8-1-2-9-26(24)36/h1-18H,(H3,30,31)(H,34,38)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	0.200	-54.8	n/a	n/a	n/a	n/a	n/a	7.0	22
Bristol-Myers Squibb Company					Assay Description Ki values were obtained from human purified enzyme. All assays were run in microtiter plates. Plates were read for 30 min at 405 nm. Rates were deter...				Bioorg Med Chem Lett 14: 5263-7 (2004) Article DOI: 10.1016/j.bmcl.2004.08.034 BindingDB Entry DOI: 10.7270/Q2TH8JX0
					More data for this Ligand-Target Pair
Cannabinoid receptor 1 (Homo sapiens (Human))	BDBM50306528 ((6aR,10aR)-6,6,9-trimethyl-3-(2-methyloctan-2-yl)-...) Show SMILES CCCCCCC(C)(C)c1cc(O)c2[C@@H]3C=C(C)CC[C@H]3C(C)(C)Oc2c1 |r,t:15| Show InChI InChI=1S/C25H38O2/c1-7-8-9-10-13-24(3,4)18-15-21(26)23-19-14-17(2)11-12-20(19)25(5,6)27-22(23)16-18/h14-16,19-20,26H,7-13H2,1-6H3/t19-,20-/m1/s1	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	0.240	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
AMRI Curated by ChEMBL					Assay Description Displacement of [3H]CP-55940 from CB1 receptor				Bioorg Med Chem Lett 20: 1424-6 (2010) Article DOI: 10.1016/j.bmcl.2009.12.092 BindingDB Entry DOI: 10.7270/Q2PC32GV
					More data for this Ligand-Target Pair
Coagulation factor X (Homo sapiens (Human))	BDBM12759 (1-(3-carbamimidoylphenyl)-N-[4-(6-chloro-1H-1,3-be...) Show SMILES NC(=N)c1cccc(c1)-n1nc(cc1C(=O)Nc1ccc(cc1F)-n1cnc2ccc(Cl)cc12)C(F)(F)F Show InChI InChI=1S/C25H16ClF4N7O/c26-14-4-6-19-20(9-14)36(12-33-19)15-5-7-18(17(27)10-15)34-24(38)21-11-22(25(28,29)30)35-37(21)16-3-1-2-13(8-16)23(31)32/h1-12H,(H3,31,32)(H,34,38)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	0.25	-54.3	n/a	n/a	n/a	n/a	n/a	7.0	22
Bristol-Myers Squibb Company					Assay Description Ki values were obtained from human purified enzyme. All assays were run in microtiter plates. Plates were read for 30 min at 405 nm. Rates were deter...				Bioorg Med Chem Lett 14: 5263-7 (2004) Article DOI: 10.1016/j.bmcl.2004.08.034 BindingDB Entry DOI: 10.7270/Q2TH8JX0
					More data for this Ligand-Target Pair
Coagulation factor X (Homo sapiens (Human))	BDBM12770 (N-[4-(1H-1,3-benzodiazol-1-yl)phenyl]-1-(3-carbami...) Show SMILES NC(=N)c1cccc(c1)-n1nc(Cn2ccnn2)cc1C(=O)Nc1ccc(cc1)-n1cnc2ccccc12 Show InChI InChI=1S/C27H22N10O/c28-26(29)18-4-3-5-22(14-18)37-25(15-20(33-37)16-35-13-12-31-34-35)27(38)32-19-8-10-21(11-9-19)36-17-30-23-6-1-2-7-24(23)36/h1-15,17H,16H2,(H3,28,29)(H,32,38)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	0.260	-54.2	n/a	n/a	n/a	n/a	n/a	7.0	22
Bristol-Myers Squibb Company					Assay Description Ki values were obtained from human purified enzyme. All assays were run in microtiter plates. Plates were read for 30 min at 405 nm. Rates were deter...				Bioorg Med Chem Lett 14: 5263-7 (2004) Article DOI: 10.1016/j.bmcl.2004.08.034 BindingDB Entry DOI: 10.7270/Q2TH8JX0
					More data for this Ligand-Target Pair
Coagulation factor X (Homo sapiens (Human))	BDBM12761 (1-(3-carbamimidoylphenyl)-N-[2-fluoro-4-(5-methyl-...) Show SMILES Cc1ccc2n(cnc2c1)-c1ccc(NC(=O)c2cc(nn2-c2cccc(c2)C(N)=N)C(F)(F)F)c(F)c1 Show InChI InChI=1S/C26H19F4N7O/c1-14-5-8-21-20(9-14)33-13-36(21)16-6-7-19(18(27)11-16)34-25(38)22-12-23(26(28,29)30)35-37(22)17-4-2-3-15(10-17)24(31)32/h2-13H,1H3,(H3,31,32)(H,34,38)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	0.270	-54.1	n/a	n/a	n/a	n/a	n/a	7.0	22
Bristol-Myers Squibb Company					Assay Description Ki values were obtained from human purified enzyme. All assays were run in microtiter plates. Plates were read for 30 min at 405 nm. Rates were deter...				Bioorg Med Chem Lett 14: 5263-7 (2004) Article DOI: 10.1016/j.bmcl.2004.08.034 BindingDB Entry DOI: 10.7270/Q2TH8JX0
					More data for this Ligand-Target Pair
Coagulation factor X (Homo sapiens (Human))	BDBM12764 (1-(3-carbamimidoylphenyl)-N-[4-(5,6-dichloro-1H-1,...) Show SMILES NC(=N)c1cccc(c1)-n1nc(cc1C(=O)Nc1ccc(cc1F)-n1cnc2cc(Cl)c(Cl)cc12)C(F)(F)F Show InChI InChI=1S/C25H15Cl2F4N7O/c26-15-8-19-20(9-16(15)27)37(11-34-19)13-4-5-18(17(28)7-13)35-24(39)21-10-22(25(29,30)31)36-38(21)14-3-1-2-12(6-14)23(32)33/h1-11H,(H3,32,33)(H,35,39)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	0.270	-54.1	n/a	n/a	n/a	n/a	n/a	7.0	22
Bristol-Myers Squibb Company					Assay Description Ki values were obtained from human purified enzyme. All assays were run in microtiter plates. Plates were read for 30 min at 405 nm. Rates were deter...				Bioorg Med Chem Lett 14: 5263-7 (2004) Article DOI: 10.1016/j.bmcl.2004.08.034 BindingDB Entry DOI: 10.7270/Q2TH8JX0
					More data for this Ligand-Target Pair
Coagulation factor X (Homo sapiens (Human))	BDBM12760 (1-(3-carbamimidoylphenyl)-N-{2-fluoro-4-[5-(triflu...) Show SMILES NC(=N)c1cccc(c1)-n1nc(cc1C(=O)Nc1ccc(cc1F)-n1cnc2cc(ccc12)C(F)(F)F)C(F)(F)F Show InChI InChI=1S/C26H16F7N7O/c27-17-10-15(39-12-36-19-9-14(25(28,29)30)4-7-20(19)39)5-6-18(17)37-24(41)21-11-22(26(31,32)33)38-40(21)16-3-1-2-13(8-16)23(34)35/h1-12H,(H3,34,35)(H,37,41)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	0.290	-53.9	n/a	n/a	n/a	n/a	n/a	7.0	22
Bristol-Myers Squibb Company					Assay Description Ki values were obtained from human purified enzyme. All assays were run in microtiter plates. Plates were read for 30 min at 405 nm. Rates were deter...				Bioorg Med Chem Lett 14: 5263-7 (2004) Article DOI: 10.1016/j.bmcl.2004.08.034 BindingDB Entry DOI: 10.7270/Q2TH8JX0
					More data for this Ligand-Target Pair
Coagulation factor X (Homo sapiens (Human))	BDBM12657 (1-[3-(Aminomethyl)phenyl]-N-[3-fluoro-2-(methylsul...) Show SMILES CS(=O)(=O)c1ccccc1-c1ccc(NC(=O)c2cc(nn2-c2cccc(CN)c2)C(F)(F)F)c(F)c1 Show InChI InChI=1S/C25H20F4N4O3S/c1-37(35,36)22-8-3-2-7-18(22)16-9-10-20(19(26)12-16)31-24(34)21-13-23(25(27,28)29)32-33(21)17-6-4-5-15(11-17)14-30/h2-13H,14,30H2,1H3,(H,31,34)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article PubMed	0.300	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pharmaceutical Research Institute Curated by ChEMBL					Assay Description Tested in vitro for inhibition of rabbit Coagulation factor X				J Med Chem 46: 5298-315 (2003) Article DOI: 10.1021/jm030212h BindingDB Entry DOI: 10.7270/Q2ZW1MP2
					More data for this Ligand-Target Pair				3D Structure (crystal)
Epidermal growth factor receptor (Homo sapiens (Human))	BDBM5446 (CHEMBL553 | ERLOTINIB HYDROCHLORIDE | Erlotinib | ...) Show SMILES COCCOc1cc2ncnc(Nc3cccc(c3)C#C)c2cc1OCCOC Show InChI InChI=1S/C22H23N3O4/c1-4-16-6-5-7-17(12-16)25-22-18-13-20(28-10-8-26-2)21(29-11-9-27-3)14-19(18)23-15-24-22/h1,5-7,12-15H,8-11H2,2-3H3,(H,23,24,25)	PDB KEGG UniProtKB/SwissProt antibodypedia antibodypedia antibodypedia antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	0.300	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Genentech Inc. Curated by ChEMBL					Assay Description Inhibition of EGFR T790M/del746 to 750 mutant (unknown origin) by high-throughput biochemical screening				J Med Chem 57: 10176-91 (2014) Article DOI: 10.1021/jm501578n BindingDB Entry DOI: 10.7270/Q2XK8H5B
					More data for this Ligand-Target Pair				3D Structure (crystal)
Leucine-rich repeat serine/threonine-protein kinase 2 (Homo sapiens (Human))	BDBM196757 (US9212173, 35) Show SMILES CCNc1nc(Nc2cn(nc2C)C(C)(C)c2ccnn2C)ncc1C(F)(F)F Show InChI InChI=1S/C18H23F3N8/c1-6-22-15-12(18(19,20)21)9-23-16(26-15)25-13-10-29(27-11(13)2)17(3,4)14-7-8-24-28(14)5/h7-10H,6H2,1-5H3,(H2,22,23,25,26)	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	0.300	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Genentech, Inc. US Patent					Assay Description This assay was used to determine a compound's potency in inhibiting activity of LRRK2 by determining, Kiapp, IC50, or percent inhibition values. In 3...				US Patent US9212173 (2015) BindingDB Entry DOI: 10.7270/Q2222SKT
					More data for this Ligand-Target Pair
Coagulation factor X (Homo sapiens (Human))	BDBM12771 (N-[4-(1H-1,3-benzodiazol-1-yl)phenyl]-1-(3-carbami...) Show SMILES NC(=N)c1cccc(c1)-n1nc(Cn2cnnn2)cc1C(=O)Nc1ccc(cc1)-n1cnc2ccccc12 Show InChI InChI=1S/C26H21N11O/c27-25(28)17-4-3-5-21(12-17)37-24(13-19(32-37)14-35-16-30-33-34-35)26(38)31-18-8-10-20(11-9-18)36-15-29-22-6-1-2-7-23(22)36/h1-13,15-16H,14H2,(H3,27,28)(H,31,38)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	0.310	-53.7	n/a	n/a	n/a	n/a	n/a	7.0	22
Bristol-Myers Squibb Company					Assay Description Ki values were obtained from human purified enzyme. All assays were run in microtiter plates. Plates were read for 30 min at 405 nm. Rates were deter...				Bioorg Med Chem Lett 14: 5263-7 (2004) Article DOI: 10.1016/j.bmcl.2004.08.034 BindingDB Entry DOI: 10.7270/Q2TH8JX0
					More data for this Ligand-Target Pair
Epidermal growth factor receptor (Homo sapiens (Human))	BDBM50613695 (CHEMBL5274166) Show SMILES Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	UniChem		0.350	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
Coagulation factor X (Homo sapiens (Human))	BDBM12750 (N-[4-(1H-1,3-benzodiazol-1-yl)phenyl]-1-(3-carbami...) Show SMILES Cc1cc(C(=O)Nc2ccc(cc2)-n2cnc3ccccc23)n(n1)-c1cccc(c1)C(N)=N Show InChI InChI=1S/C25H21N7O/c1-16-13-23(32(30-16)20-6-4-5-17(14-20)24(26)27)25(33)29-18-9-11-19(12-10-18)31-15-28-21-7-2-3-8-22(21)31/h2-15H,1H3,(H3,26,27)(H,29,33)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	0.380	-53.2	n/a	n/a	n/a	n/a	n/a	7.0	22
Bristol-Myers Squibb Company					Assay Description Ki values were obtained from human purified enzyme. All assays were run in microtiter plates. Plates were read for 30 min at 405 nm. Rates were deter...				Bioorg Med Chem Lett 14: 5263-7 (2004) Article DOI: 10.1016/j.bmcl.2004.08.034 BindingDB Entry DOI: 10.7270/Q2TH8JX0
					More data for this Ligand-Target Pair
Coagulation factor X (Homo sapiens (Human))	BDBM12758 (1-(3-carbamimidoylphenyl)-N-[4-(5-chloro-1H-1,3-be...) Show SMILES NC(=N)c1cccc(c1)-n1nc(cc1C(=O)Nc1ccc(cc1F)-n1cnc2cc(Cl)ccc12)C(F)(F)F Show InChI InChI=1S/C25H16ClF4N7O/c26-14-4-7-20-19(9-14)33-12-36(20)15-5-6-18(17(27)10-15)34-24(38)21-11-22(25(28,29)30)35-37(21)16-3-1-2-13(8-16)23(31)32/h1-12H,(H3,31,32)(H,34,38)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	0.420	-53.0	n/a	n/a	n/a	n/a	n/a	7.0	22
Bristol-Myers Squibb Company					Assay Description Ki values were obtained from human purified enzyme. All assays were run in microtiter plates. Plates were read for 30 min at 405 nm. Rates were deter...				Bioorg Med Chem Lett 14: 5263-7 (2004) Article DOI: 10.1016/j.bmcl.2004.08.034 BindingDB Entry DOI: 10.7270/Q2TH8JX0
					More data for this Ligand-Target Pair
Coagulation factor X (Homo sapiens (Human))	BDBM50135953 (2-(2-Aminomethyl-phenyl)-5-trifluoromethyl-2H-pyra...) Show SMILES CS(=O)(=O)c1ccccc1-c1ccc(NC(=O)c2cc(nn2-c2ccccc2CN)C(F)(F)F)c(F)c1 Show InChI InChI=1S/C25H20F4N4O3S/c1-37(35,36)22-9-5-3-7-17(22)15-10-11-19(18(26)12-15)31-24(34)21-13-23(25(27,28)29)32-33(21)20-8-4-2-6-16(20)14-30/h2-13H,14,30H2,1H3,(H,31,34)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.460	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pharmaceutical Research Institute Curated by ChEMBL					Assay Description Tested in vitro for inhibition of human Coagulation factor X				J Med Chem 46: 5298-315 (2003) Article DOI: 10.1021/jm030212h BindingDB Entry DOI: 10.7270/Q2ZW1MP2
					More data for this Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2 (Homo sapiens (Human))	BDBM196754 (US9212173, 32) Show SMILES CCNc1nc(Nc2cn(nc2Cl)C(C)(C)c2ncn(C)n2)ncc1C(F)(F)F Show InChI InChI=1S/C16H19ClF3N9/c1-5-21-12-9(16(18,19)20)6-22-14(25-12)24-10-7-29(26-11(10)17)15(2,3)13-23-8-28(4)27-13/h6-8H,5H2,1-4H3,(H2,21,22,24,25)	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	0.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Genentech, Inc. US Patent					Assay Description This assay was used to determine a compound's potency in inhibiting activity of LRRK2 by determining, Kiapp, IC50, or percent inhibition values. In 3...				US Patent US9212173 (2015) BindingDB Entry DOI: 10.7270/Q2222SKT
					More data for this Ligand-Target Pair
Epidermal growth factor receptor (Homo sapiens (Human))	BDBM50498973 (CHEMBL3734934) Show SMILES CC(C)n1c(CO)nc2cnc(Nc3ccnc(n3)N3CC[C@H](O)[C@H](F)C3)cc12 |r| Show InChI InChI=1S/C19H24FN7O2/c1-11(2)27-14-7-17(22-8-13(14)23-18(27)10-28)24-16-3-5-21-19(25-16)26-6-4-15(29)12(20)9-26/h3,5,7-8,11-12,15,28-29H,4,6,9-10H2,1-2H3,(H,21,22,24,25)/t12-,15+/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	>0.530	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Argenta Discovery Ltd. Curated by ChEMBL					Assay Description Inhibition of human wild type EGFR using Fl-EEPLYWSFPAKKK-CONH2 as substrate preincubated for 30 mins followed by addition of substrate measured afte...				J Med Chem 58: 8877-95 (2015) Article DOI: 10.1021/acs.jmedchem.5b01412 BindingDB Entry DOI: 10.7270/Q2833W1G
					More data for this Ligand-Target Pair
Coagulation factor X (Homo sapiens (Human))	BDBM50135943 (2-(2-Aminomethyl-4-methoxy-phenyl)-5-trifluorometh...) Show SMILES COc1ccc(c(CN)c1)-n1nc(cc1C(=O)Nc1ccc(cc1F)-c1ccccc1S(C)(=O)=O)C(F)(F)F Show InChI InChI=1S/C26H22F4N4O4S/c1-38-17-8-10-21(16(11-17)14-31)34-22(13-24(33-34)26(28,29)30)25(35)32-20-9-7-15(12-19(20)27)18-5-3-4-6-23(18)39(2,36)37/h3-13H,14,31H2,1-2H3,(H,32,35)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.540	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pharmaceutical Research Institute Curated by ChEMBL					Assay Description Tested in vitro for inhibition of human Coagulation factor X				J Med Chem 46: 5298-315 (2003) Article DOI: 10.1021/jm030212h BindingDB Entry DOI: 10.7270/Q2ZW1MP2
					More data for this Ligand-Target Pair
Coagulation factor X (Homo sapiens (Human))	BDBM12768 (N-[4-(1H-1,3-benzodiazol-1-yl)phenyl]-1-(3-carbami...) Show SMILES NC(=N)c1cccc(c1)-n1nc(Cn2ccnc2)cc1C(=O)Nc1ccc(cc1)-n1cnc2ccccc12 Show InChI InChI=1S/C28H23N9O/c29-27(30)19-4-3-5-23(14-19)37-26(15-21(34-37)16-35-13-12-31-17-35)28(38)33-20-8-10-22(11-9-20)36-18-32-24-6-1-2-7-25(24)36/h1-15,17-18H,16H2,(H3,29,30)(H,33,38)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	0.580	-52.2	n/a	n/a	n/a	n/a	n/a	7.0	22
Bristol-Myers Squibb Company					Assay Description Ki values were obtained from human purified enzyme. All assays were run in microtiter plates. Plates were read for 30 min at 405 nm. Rates were deter...				Bioorg Med Chem Lett 14: 5263-7 (2004) Article DOI: 10.1016/j.bmcl.2004.08.034 BindingDB Entry DOI: 10.7270/Q2TH8JX0
					More data for this Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2 (Homo sapiens (Human))	BDBM196752 (US9212173, 30) Show SMILES CCNc1nc(Nc2cn(nc2C)C(C)(C)c2ncn(n2)C(C)C)ncc1C(F)(F)F Show InChI InChI=1S/C19H26F3N9/c1-7-23-15-13(19(20,21)22)8-24-17(27-15)26-14-9-31(28-12(14)4)18(5,6)16-25-10-30(29-16)11(2)3/h8-11H,7H2,1-6H3,(H2,23,24,26,27)	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	0.600	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Genentech, Inc. US Patent					Assay Description This assay was used to determine a compound's potency in inhibiting activity of LRRK2 by determining, Kiapp, IC50, or percent inhibition values. In 3...				US Patent US9212173 (2015) BindingDB Entry DOI: 10.7270/Q2222SKT
					More data for this Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2 (Homo sapiens (Human))	BDBM196759 (US9212173, 37) Show SMILES CNc1nc(Nc2cn(nc2C)C2CCOC[C@H]2F)ncc1C(F)(F)F |r| Show InChI InChI=1S/C15H18F4N6O/c1-8-11(6-25(24-8)12-3-4-26-7-10(12)16)22-14-21-5-9(15(17,18)19)13(20-2)23-14/h5-6,10,12H,3-4,7H2,1-2H3,(H2,20,21,22,23)/t10-,12?/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	0.600	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Genentech, Inc. US Patent					Assay Description This assay was used to determine a compound's potency in inhibiting activity of LRRK2 by determining, Kiapp, IC50, or percent inhibition values. In 3...				US Patent US9212173 (2015) BindingDB Entry DOI: 10.7270/Q2222SKT
					More data for this Ligand-Target Pair
Epidermal growth factor receptor (Homo sapiens (Human))	BDBM50613688 (CHEMBL5282716) Show SMILES Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	UniChem		<0.600	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
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (Homo sapiens (Human))	BDBM50347092 (CHEMBL1796757) Show SMILES CN(C(=O)c1cc2CCOc3cc(ccc3-c2s1)-c1cn[nH]c1)c1ccccc1Cl Show InChI InChI=1S/C23H18ClN3O2S/c1-27(19-5-3-2-4-18(19)24)23(28)21-11-15-8-9-29-20-10-14(16-12-25-26-13-16)6-7-17(20)22(15)30-21/h2-7,10-13H,8-9H2,1H3,(H,25,26)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	0.600	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Genentech, Inc. Curated by ChEMBL					Assay Description Inhibition of recombinant PI3Kalpha assessed as inhibition of PIP3 formation by fluorescence polarization assay				Bioorg Med Chem Lett 21: 4054-8 (2011) Article DOI: 10.1016/j.bmcl.2011.04.124 BindingDB Entry DOI: 10.7270/Q29G5N57
					More data for this Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2 (Homo sapiens (Human))	BDBM196762 (US9212173, 40) Show SMILES CNc1nc(Nc2cnn(C3CCOC[C@@H]3F)c2C)ncc1C(F)(F)F |r| Show InChI InChI=1S/C15H18F4N6O/c1-8-11(6-22-25(8)12-3-4-26-7-10(12)16)23-14-21-5-9(15(17,18)19)13(20-2)24-14/h5-6,10,12H,3-4,7H2,1-2H3,(H2,20,21,23,24)/t10-,12?/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	0.600	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Genentech, Inc. US Patent					Assay Description This assay was used to determine a compound's potency in inhibiting activity of LRRK2 by determining, Kiapp, IC50, or percent inhibition values. In 3...				US Patent US9212173 (2015) BindingDB Entry DOI: 10.7270/Q2222SKT
					More data for this Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2 (Homo sapiens (Human))	BDBM129199 (US8802674, 306) Show SMILES CCNc1nc(Nc2cc(F)c(cc2OC)C(=O)N2CCC[C@H]2COC)ncc1C(F)(F)F |r| Show InChI InChI=1S/C21H25F4N5O3/c1-4-26-18-14(21(23,24)25)10-27-20(29-18)28-16-9-15(22)13(8-17(16)33-3)19(31)30-7-5-6-12(30)11-32-2/h8-10,12H,4-7,11H2,1-3H3,(H2,26,27,28,29)/t12-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	0.600	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Genentech, Inc. US Patent					Assay Description This assay was used to determine a compound's potency in inhibiting activity of LRRK2 by determining, Kiapp, IC50, or percent inhibition values. ...				US Patent US8802674 (2014) BindingDB Entry DOI: 10.7270/Q2GF0S6N
					More data for this Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2 (Homo sapiens (Human))	BDBM129179 (US8802674, 282) Show SMILES CNc1nc(Nc2ccc(cc2OC)C(=O)NC2CCN(C)CC2)ncc1C(F)(F)F Show InChI InChI=1S/C20H25F3N6O2/c1-24-17-14(20(21,22)23)11-25-19(28-17)27-15-5-4-12(10-16(15)31-3)18(30)26-13-6-8-29(2)9-7-13/h4-5,10-11,13H,6-9H2,1-3H3,(H,26,30)(H2,24,25,27,28)	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	0.600	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Genentech, Inc. US Patent					Assay Description This assay was used to determine a compound's potency in inhibiting activity of LRRK2 by determining, Kiapp, IC50, or percent inhibition values. ...				US Patent US8802674 (2014) BindingDB Entry DOI: 10.7270/Q2GF0S6N
					More data for this Ligand-Target Pair
Epidermal growth factor receptor (Homo sapiens (Human))	BDBM50613687 (CHEMBL5285503) Show SMILES Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	UniChem		<0.600	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
Coagulation factor X (Homo sapiens (Human))	BDBM12773 (1-(3-carbamimidoylphenyl)-N-[4-(5-chloro-1H-1,3-be...) Show SMILES NC(=N)c1cccc(c1)-n1nc(cc1C(=O)Nc1ccc(cc1)-n1cnc2cc(Cl)ccc12)-c1cccnc1 Show InChI InChI=1S/C29H21ClN8O/c30-20-6-11-26-25(14-20)34-17-37(26)22-9-7-21(8-10-22)35-29(39)27-15-24(19-4-2-12-33-16-19)36-38(27)23-5-1-3-18(13-23)28(31)32/h1-17H,(H3,31,32)(H,35,39)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	0.650	-51.9	n/a	n/a	n/a	n/a	n/a	7.0	22
Bristol-Myers Squibb Company					Assay Description Ki values were obtained from human purified enzyme. All assays were run in microtiter plates. Plates were read for 30 min at 405 nm. Rates were deter...				Bioorg Med Chem Lett 14: 5263-7 (2004) Article DOI: 10.1016/j.bmcl.2004.08.034 BindingDB Entry DOI: 10.7270/Q2TH8JX0
					More data for this Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2 (Homo sapiens (Human))	BDBM50448118 (CHEMBL3122113 | US10590114, No. 80 | US11111235, N...) Show SMILES CNc1nc(Nc2cn(nc2C)C(C)(C)C#N)ncc1C(F)(F)F Show InChI InChI=1S/C14H16F3N7/c1-8-10(6-24(23-8)13(2,3)7-18)21-12-20-5-9(14(15,16)17)11(19-4)22-12/h5-6H,1-4H3,(H2,19,20,21,22)	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	PDB Article PubMed	0.700	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Genentech Curated by ChEMBL					Assay Description Inhibition of LRRK2 (unknown origin)				J Med Chem 57: 921-36 (2014) Article DOI: 10.1021/jm401654j BindingDB Entry DOI: 10.7270/Q2N0181N
					More data for this Ligand-Target Pair				3D Structure (crystal)
Leucine-rich repeat serine/threonine-protein kinase 2 (Homo sapiens (Human))	BDBM50448127 (CHEMBL3122119 | US9212173, 44) Show SMILES CCNc1nc(Nc2cc(nn2C)C(C)(C)C#N)ncc1C(F)(F)F Show InChI InChI=1S/C15H18F3N7/c1-5-20-12-9(15(16,17)18)7-21-13(23-12)22-11-6-10(24-25(11)4)14(2,3)8-19/h6-7H,5H2,1-4H3,(H2,20,21,22,23)	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	US Patent	0.700	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Genentech, Inc. US Patent					Assay Description This assay was used to determine a compound's potency in inhibiting activity of LRRK2 by determining, Kiapp, IC50, or percent inhibition values. In 3...				US Patent US9212173 (2015) BindingDB Entry DOI: 10.7270/Q2222SKT
					More data for this Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2 (Homo sapiens (Human))	BDBM50448127 (CHEMBL3122119 | US9212173, 44) Show SMILES CCNc1nc(Nc2cc(nn2C)C(C)(C)C#N)ncc1C(F)(F)F Show InChI InChI=1S/C15H18F3N7/c1-5-20-12-9(15(16,17)18)7-21-13(23-12)22-11-6-10(24-25(11)4)14(2,3)8-19/h6-7H,5H2,1-4H3,(H2,20,21,22,23)	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	0.700	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Genentech Curated by ChEMBL					Assay Description Inhibition of LRRK2 (unknown origin)				J Med Chem 57: 921-36 (2014) Article DOI: 10.1021/jm401654j BindingDB Entry DOI: 10.7270/Q2N0181N
					More data for this Ligand-Target Pair
Epidermal growth factor receptor (Homo sapiens (Human))	BDBM50613684 (CHEMBL5280555) Show SMILES Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	UniChem		0.790	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

Displayed 1 to 50 (of 3050 total )  |  Next  |  Last  >>

Jump to: