Compile Data Set for Download or QSAR

Found 78 hits with Last Name = 'nagura' and Initial = 'm'   

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
Breakpoint cluster region protein/Tyrosine-protein kinase ABL1 (Homo sapiens (Human))	BDBM50326075 ((E)-4-(3-(4-Fluoro-3-nitrophenyl)-2-(4-(trifluorom...) Show SMILES OC(=O)c1ccc(cc1)C(=O)C(\SCc1ccc(cc1)C(F)(F)F)=C/c1ccc(F)c(c1)[N+]([O-])=O Show InChI InChI=1S/C24H15F4NO5S/c25-19-10-3-15(11-20(19)29(33)34)12-21(22(30)16-4-6-17(7-5-16)23(31)32)35-13-14-1-8-18(9-2-14)24(26,27)28/h1-12H,13H2,(H,31,32)/b21-12+	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	200	n/a	n/a	n/a	n/a	n/a	n/a
Temple University School of Medicine Curated by ChEMBL					Assay Description Inhibition of BCR/ABL p210 autophosphorylation in human K562 cells after 2 hrs by Western blot analysis				Bioorg Med Chem 18: 2317-26 (2010) Article DOI: 10.1016/j.bmc.2010.01.051 BindingDB Entry DOI: 10.7270/Q21Z44N8
					More data for this Ligand-Target Pair
Breakpoint cluster region protein/Tyrosine-protein kinase ABL1 (Homo sapiens (Human))	BDBM50326090 ((E)-2-(4-Bromobenzylthio)-3-(4-fluoro-3-nitropheny...) Show SMILES OCCN1CCN(CC1)C(=O)c1ccc(cc1)C(=O)C(\SCc1ccc(Br)cc1)=C/c1ccc(F)c(c1)[N+]([O-])=O Show InChI InChI=1S/C29H27BrFN3O5S/c30-24-8-1-20(2-9-24)19-40-27(18-21-3-10-25(31)26(17-21)34(38)39)28(36)22-4-6-23(7-5-22)29(37)33-13-11-32(12-14-33)15-16-35/h1-10,17-18,35H,11-16,19H2/b27-18+	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	500	n/a	n/a	n/a	n/a	n/a	n/a
Temple University School of Medicine Curated by ChEMBL					Assay Description Inhibition of BCR/ABL p210 autophosphorylation in human K562 cells after 2 hrs by Western blot analysis				Bioorg Med Chem 18: 2317-26 (2010) Article DOI: 10.1016/j.bmc.2010.01.051 BindingDB Entry DOI: 10.7270/Q21Z44N8
					More data for this Ligand-Target Pair
Breakpoint cluster region protein/Tyrosine-protein kinase ABL1 (Homo sapiens (Human))	BDBM50326061 ((E)-4-(2-(4-Bromobenzylthio)-3-(4-fluoro-3-nitroph...) Show SMILES OC(=O)c1ccc(cc1)C(=O)C(\SCc1ccc(Br)cc1)=C/c1ccc(F)c(c1)[N+]([O-])=O Show InChI InChI=1S/C23H15BrFNO5S/c24-18-8-1-14(2-9-18)13-32-21(12-15-3-10-19(25)20(11-15)26(30)31)22(27)16-4-6-17(7-5-16)23(28)29/h1-12H,13H2,(H,28,29)/b21-12+	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	500	n/a	n/a	n/a	n/a	n/a	n/a
Temple University School of Medicine Curated by ChEMBL					Assay Description Inhibition of BCR/ABL p210 autophosphorylation in human K562 cells after 2 hrs by Western blot analysis				Bioorg Med Chem 18: 2317-26 (2010) Article DOI: 10.1016/j.bmc.2010.01.051 BindingDB Entry DOI: 10.7270/Q21Z44N8
					More data for this Ligand-Target Pair
Breakpoint cluster region protein/Tyrosine-protein kinase ABL1 (Homo sapiens (Human))	BDBM50326092 ((E)-3-(4-Fluoro-3-nitrophenyl)-2-(4-fluorobenzylth...) Show SMILES OCCN1CCN(CC1)C(=O)c1ccc(cc1)C(=O)C(\SCc1ccc(F)cc1)=C/c1ccc(F)c(c1)[N+]([O-])=O Show InChI InChI=1S/C29H27F2N3O5S/c30-24-8-1-20(2-9-24)19-40-27(18-21-3-10-25(31)26(17-21)34(38)39)28(36)22-4-6-23(7-5-22)29(37)33-13-11-32(12-14-33)15-16-35/h1-10,17-18,35H,11-16,19H2/b27-18+	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	500	n/a	n/a	n/a	n/a	n/a	n/a
Temple University School of Medicine Curated by ChEMBL					Assay Description Inhibition of BCR/ABL p210 autophosphorylation in human K562 cells after 2 hrs by Western blot analysis				Bioorg Med Chem 18: 2317-26 (2010) Article DOI: 10.1016/j.bmc.2010.01.051 BindingDB Entry DOI: 10.7270/Q21Z44N8
					More data for this Ligand-Target Pair
Breakpoint cluster region protein/Tyrosine-protein kinase ABL1 (Homo sapiens (Human))	BDBM50326091 ((E)-4-(2-(4-Bromobenzylthio)-3-(4-fluoro-3-nitroph...) Show SMILES CCN(CC)CCNC(=O)c1ccc(cc1)C(=O)C(\SCc1ccc(Br)cc1)=C/c1ccc(F)c(c1)[N+]([O-])=O Show InChI InChI=1S/C29H29BrFN3O4S/c1-3-33(4-2)16-15-32-29(36)23-10-8-22(9-11-23)28(35)27(39-19-20-5-12-24(30)13-6-20)18-21-7-14-25(31)26(17-21)34(37)38/h5-14,17-18H,3-4,15-16,19H2,1-2H3,(H,32,36)/b27-18+	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	500	n/a	n/a	n/a	n/a	n/a	n/a
Temple University School of Medicine Curated by ChEMBL					Assay Description Inhibition of BCR/ABL p210 autophosphorylation in human K562 cells after 2 hrs by Western blot analysis				Bioorg Med Chem 18: 2317-26 (2010) Article DOI: 10.1016/j.bmc.2010.01.051 BindingDB Entry DOI: 10.7270/Q21Z44N8
					More data for this Ligand-Target Pair
Breakpoint cluster region protein/Tyrosine-protein kinase ABL1 (Homo sapiens (Human))	BDBM50326076 ((E)-methyl 4-(2-(4-bromobenzylthio)-3-(4-fluoro-3-...) Show SMILES COC(=O)c1ccc(cc1)C(=O)C(\SCc1ccc(Br)cc1)=C/c1ccc(F)c(c1)[N+]([O-])=O Show InChI InChI=1S/C24H17BrFNO5S/c1-32-24(29)18-7-5-17(6-8-18)23(28)22(33-14-15-2-9-19(25)10-3-15)13-16-4-11-20(26)21(12-16)27(30)31/h2-13H,14H2,1H3/b22-13+	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	750	n/a	n/a	n/a	n/a	n/a	n/a
Temple University School of Medicine Curated by ChEMBL					Assay Description Inhibition of BCR/ABL p210 autophosphorylation in human K562 cells after 2 hrs by Western blot analysis				Bioorg Med Chem 18: 2317-26 (2010) Article DOI: 10.1016/j.bmc.2010.01.051 BindingDB Entry DOI: 10.7270/Q21Z44N8
					More data for this Ligand-Target Pair
Breakpoint cluster region protein/Tyrosine-protein kinase ABL1 (Homo sapiens (Human))	BDBM13530 (4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[...) Show SMILES CN1CCN(Cc2ccc(cc2)C(=O)Nc2ccc(C)c(Nc3nccc(n3)-c3cccnc3)c2)CC1 Show InChI InChI=1S/C29H31N7O/c1-21-5-10-25(18-27(21)34-29-31-13-11-26(33-29)24-4-3-12-30-19-24)32-28(37)23-8-6-22(7-9-23)20-36-16-14-35(2)15-17-36/h3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	750	n/a	n/a	n/a	n/a	n/a	n/a
Temple University School of Medicine Curated by ChEMBL					Assay Description Inhibition of BCR/ABL p210 autophosphorylation in human K562 cells after 2 hrs by Western blot analysis				Bioorg Med Chem 18: 2317-26 (2010) Article DOI: 10.1016/j.bmc.2010.01.051 BindingDB Entry DOI: 10.7270/Q21Z44N8
					More data for this Ligand-Target Pair				3D Structure (crystal)
Breakpoint cluster region protein/Tyrosine-protein kinase ABL1 (Homo sapiens (Human))	BDBM50326061 ((E)-4-(2-(4-Bromobenzylthio)-3-(4-fluoro-3-nitroph...) Show SMILES OC(=O)c1ccc(cc1)C(=O)C(\SCc1ccc(Br)cc1)=C/c1ccc(F)c(c1)[N+]([O-])=O Show InChI InChI=1S/C23H15BrFNO5S/c24-18-8-1-14(2-9-18)13-32-21(12-15-3-10-19(25)20(11-15)26(30)31)22(27)16-4-6-17(7-5-16)23(28)29/h1-12H,13H2,(H,28,29)/b21-12+	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	750	n/a	n/a	n/a	n/a	n/a	n/a
Temple University School of Medicine Curated by ChEMBL					Assay Description Inhibition of Bcr-Abl after 20 mins by autoradiography				Bioorg Med Chem 18: 2317-26 (2010) Article DOI: 10.1016/j.bmc.2010.01.051 BindingDB Entry DOI: 10.7270/Q21Z44N8
					More data for this Ligand-Target Pair
Breakpoint cluster region protein/Tyrosine-protein kinase ABL1 (Homo sapiens (Human))	BDBM50326065 ((E)-4-(2-(4-Fluorobenzylthio)-3-(4-chloro-3-nitrop...) Show SMILES OC(=O)c1ccc(cc1)C(=O)C(\SCc1ccc(F)cc1)=C/c1ccc(Cl)c(c1)[N+]([O-])=O Show InChI InChI=1S/C23H15ClFNO5S/c24-19-10-3-15(11-20(19)26(30)31)12-21(32-13-14-1-8-18(25)9-2-14)22(27)16-4-6-17(7-5-16)23(28)29/h1-12H,13H2,(H,28,29)/b21-12+	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.50E+3	n/a	n/a	n/a	n/a	n/a	n/a
Temple University School of Medicine Curated by ChEMBL					Assay Description Inhibition of BCR/ABL p210 autophosphorylation in human K562 cells after 2 hrs by Western blot analysis				Bioorg Med Chem 18: 2317-26 (2010) Article DOI: 10.1016/j.bmc.2010.01.051 BindingDB Entry DOI: 10.7270/Q21Z44N8
					More data for this Ligand-Target Pair
Breakpoint cluster region protein/Tyrosine-protein kinase ABL1 (Homo sapiens (Human))	BDBM50326074 ((E)-4-(3-(4-Fluoro-3-nitrophenyl)-2-(4-methylbenzy...) Show SMILES Cc1ccc(CS\C(=C\c2ccc(F)c(c2)[N+]([O-])=O)C(=O)c2ccc(cc2)C(O)=O)cc1 Show InChI InChI=1S/C24H18FNO5S/c1-15-2-4-16(5-3-15)14-32-22(13-17-6-11-20(25)21(12-17)26(30)31)23(27)18-7-9-19(10-8-18)24(28)29/h2-13H,14H2,1H3,(H,28,29)/b22-13+	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.50E+3	n/a	n/a	n/a	n/a	n/a	n/a
Temple University School of Medicine Curated by ChEMBL					Assay Description Inhibition of BCR/ABL p210 autophosphorylation in human K562 cells after 2 hrs by Western blot analysis				Bioorg Med Chem 18: 2317-26 (2010) Article DOI: 10.1016/j.bmc.2010.01.051 BindingDB Entry DOI: 10.7270/Q21Z44N8
					More data for this Ligand-Target Pair
Breakpoint cluster region protein/Tyrosine-protein kinase ABL1 (Homo sapiens (Human))	BDBM50326089 ((E)-4-(2-(4-Bromobenzylthio)-3-(4-fluoro-3-nitroph...) Show SMILES CN1CCN(CCNC(=O)c2ccc(cc2)C(=O)C(\SCc2ccc(Br)cc2)=C/c2ccc(F)c(c2)[N+]([O-])=O)CC1 Show InChI InChI=1S/C30H30BrFN4O4S/c1-34-14-16-35(17-15-34)13-12-33-30(38)24-7-5-23(6-8-24)29(37)28(41-20-21-2-9-25(31)10-3-21)19-22-4-11-26(32)27(18-22)36(39)40/h2-11,18-19H,12-17,20H2,1H3,(H,33,38)/b28-19+	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.50E+3	n/a	n/a	n/a	n/a	n/a	n/a
Temple University School of Medicine Curated by ChEMBL					Assay Description Inhibition of BCR/ABL p210 autophosphorylation in human K562 cells after 2 hrs by Western blot analysis				Bioorg Med Chem 18: 2317-26 (2010) Article DOI: 10.1016/j.bmc.2010.01.051 BindingDB Entry DOI: 10.7270/Q21Z44N8
					More data for this Ligand-Target Pair
Breakpoint cluster region protein/Tyrosine-protein kinase ABL1 (Homo sapiens (Human))	BDBM50326071 ((E)-4-(3-(4-Chloro-3-nitrophenyl)-2-(2,4-dichlorob...) Show SMILES OC(=O)c1ccc(cc1)C(=O)C(\SCc1ccc(Cl)cc1Cl)=C/c1ccc(Cl)c(c1)[N+]([O-])=O Show InChI InChI=1S/C23H14Cl3NO5S/c24-17-7-6-16(19(26)11-17)12-33-21(10-13-1-8-18(25)20(9-13)27(31)32)22(28)14-2-4-15(5-3-14)23(29)30/h1-11H,12H2,(H,29,30)/b21-10+	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.50E+3	n/a	n/a	n/a	n/a	n/a	n/a
Temple University School of Medicine Curated by ChEMBL					Assay Description Inhibition of BCR/ABL p210 autophosphorylation in human K562 cells after 2 hrs by Western blot analysis				Bioorg Med Chem 18: 2317-26 (2010) Article DOI: 10.1016/j.bmc.2010.01.051 BindingDB Entry DOI: 10.7270/Q21Z44N8
					More data for this Ligand-Target Pair
Breakpoint cluster region protein/Tyrosine-protein kinase ABL1 (Homo sapiens (Human))	BDBM50326072 ((E)-4-(3-(4-Fluoro-3-nitrophenyl)-2-(2,4-dichlorob...) Show SMILES OC(=O)c1ccc(cc1)C(=O)C(\SCc1ccc(Cl)cc1Cl)=C/c1ccc(F)c(c1)[N+]([O-])=O Show InChI InChI=1S/C23H14Cl2FNO5S/c24-17-7-6-16(18(25)11-17)12-33-21(10-13-1-8-19(26)20(9-13)27(31)32)22(28)14-2-4-15(5-3-14)23(29)30/h1-11H,12H2,(H,29,30)/b21-10+	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.50E+3	n/a	n/a	n/a	n/a	n/a	n/a
Temple University School of Medicine Curated by ChEMBL					Assay Description Inhibition of BCR/ABL p210 autophosphorylation in human K562 cells after 2 hrs by Western blot analysis				Bioorg Med Chem 18: 2317-26 (2010) Article DOI: 10.1016/j.bmc.2010.01.051 BindingDB Entry DOI: 10.7270/Q21Z44N8
					More data for this Ligand-Target Pair
Breakpoint cluster region protein/Tyrosine-protein kinase ABL1 (Homo sapiens (Human))	BDBM50326064 ((E)-4-(2-(4-Chlorobenzylthio)-3-(4-bromo-3-nitroph...) Show SMILES OC(=O)c1ccc(cc1)C(=O)C(\SCc1ccc(Cl)cc1)=C/c1ccc(Br)c(c1)[N+]([O-])=O Show InChI InChI=1S/C23H15BrClNO5S/c24-19-10-3-15(11-20(19)26(30)31)12-21(32-13-14-1-8-18(25)9-2-14)22(27)16-4-6-17(7-5-16)23(28)29/h1-12H,13H2,(H,28,29)/b21-12+	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.50E+3	n/a	n/a	n/a	n/a	n/a	n/a
Temple University School of Medicine Curated by ChEMBL					Assay Description Inhibition of BCR/ABL p210 autophosphorylation in human K562 cells after 2 hrs by Western blot analysis				Bioorg Med Chem 18: 2317-26 (2010) Article DOI: 10.1016/j.bmc.2010.01.051 BindingDB Entry DOI: 10.7270/Q21Z44N8
					More data for this Ligand-Target Pair
Breakpoint cluster region protein/Tyrosine-protein kinase ABL1 (Homo sapiens (Human))	BDBM50326062 ((E)-4-(2-(4-Chlorobenzylthio)-3-(4-fluoro-3-nitrop...) Show SMILES OC(=O)c1ccc(cc1)C(=O)C(\SCc1ccc(Cl)cc1)=C/c1ccc(F)c(c1)[N+]([O-])=O Show InChI InChI=1S/C23H15ClFNO5S/c24-18-8-1-14(2-9-18)13-32-21(12-15-3-10-19(25)20(11-15)26(30)31)22(27)16-4-6-17(7-5-16)23(28)29/h1-12H,13H2,(H,28,29)/b21-12+	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.50E+3	n/a	n/a	n/a	n/a	n/a	n/a
Temple University School of Medicine Curated by ChEMBL					Assay Description Inhibition of BCR/ABL p210 autophosphorylation in human K562 cells after 2 hrs by Western blot analysis				Bioorg Med Chem 18: 2317-26 (2010) Article DOI: 10.1016/j.bmc.2010.01.051 BindingDB Entry DOI: 10.7270/Q21Z44N8
					More data for this Ligand-Target Pair
Breakpoint cluster region protein/Tyrosine-protein kinase ABL1 (Homo sapiens (Human))	BDBM50326068 ((E)-3-(4-Fluoro-3-nitrophenyl)-2-(4-fluorobenzylth...) Show SMILES [O-][N+](=O)c1cc(\C=C(\SCc2ccc(F)cc2)C(=O)c2ccc(F)cc2)ccc1F Show InChI InChI=1S/C22H14F3NO3S/c23-17-6-1-14(2-7-17)13-30-21(22(27)16-4-8-18(24)9-5-16)12-15-3-10-19(25)20(11-15)26(28)29/h1-12H,13H2/b21-12+	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.50E+3	n/a	n/a	n/a	n/a	n/a	n/a
Temple University School of Medicine Curated by ChEMBL					Assay Description Inhibition of BCR/ABL p210 autophosphorylation in human K562 cells after 2 hrs by Western blot analysis				Bioorg Med Chem 18: 2317-26 (2010) Article DOI: 10.1016/j.bmc.2010.01.051 BindingDB Entry DOI: 10.7270/Q21Z44N8
					More data for this Ligand-Target Pair
Breakpoint cluster region protein/Tyrosine-protein kinase ABL1 (Homo sapiens (Human))	BDBM50326073 ((E)-4-(3-(4-Bromo-3-nitrophenyl)-2-(2,4-dichlorobe...) Show SMILES OC(=O)c1ccc(cc1)C(=O)C(\SCc1ccc(Cl)cc1Cl)=C/c1ccc(Br)c(c1)[N+]([O-])=O Show InChI InChI=1S/C23H14BrCl2NO5S/c24-18-8-1-13(9-20(18)27(31)32)10-21(33-12-16-6-7-17(25)11-19(16)26)22(28)14-2-4-15(5-3-14)23(29)30/h1-11H,12H2,(H,29,30)/b21-10+	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.50E+3	n/a	n/a	n/a	n/a	n/a	n/a
Temple University School of Medicine Curated by ChEMBL					Assay Description Inhibition of BCR/ABL p210 autophosphorylation in human K562 cells after 2 hrs by Western blot analysis				Bioorg Med Chem 18: 2317-26 (2010) Article DOI: 10.1016/j.bmc.2010.01.051 BindingDB Entry DOI: 10.7270/Q21Z44N8
					More data for this Ligand-Target Pair
Breakpoint cluster region protein/Tyrosine-protein kinase ABL1 (Homo sapiens (Human))	BDBM50326066 ((E)-4-(2-(4-Fluorobenzylthio)-3-(4-fluoro-3-nitrop...) Show SMILES OC(=O)c1ccc(cc1)C(=O)C(\SCc1ccc(F)cc1)=C/c1ccc(F)c(c1)[N+]([O-])=O Show InChI InChI=1S/C23H15F2NO5S/c24-18-8-1-14(2-9-18)13-32-21(12-15-3-10-19(25)20(11-15)26(30)31)22(27)16-4-6-17(7-5-16)23(28)29/h1-12H,13H2,(H,28,29)/b21-12+	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.50E+3	n/a	n/a	n/a	n/a	n/a	n/a
Temple University School of Medicine Curated by ChEMBL					Assay Description Inhibition of BCR/ABL p210 autophosphorylation in human K562 cells after 2 hrs by Western blot analysis				Bioorg Med Chem 18: 2317-26 (2010) Article DOI: 10.1016/j.bmc.2010.01.051 BindingDB Entry DOI: 10.7270/Q21Z44N8
					More data for this Ligand-Target Pair
Breakpoint cluster region protein/Tyrosine-protein kinase ABL1 (Homo sapiens (Human))	BDBM50326077 ((E)-4-(2-(Benzylthio)-3-(4-fluoro-3-nitrophenyl)ac...) Show SMILES OC(=O)c1ccc(cc1)C(=O)C(\SCc1ccccc1)=C/c1ccc(F)c(c1)[N+]([O-])=O Show InChI InChI=1S/C23H16FNO5S/c24-19-11-6-16(12-20(19)25(29)30)13-21(31-14-15-4-2-1-3-5-15)22(26)17-7-9-18(10-8-17)23(27)28/h1-13H,14H2,(H,27,28)/b21-13+	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.50E+3	n/a	n/a	n/a	n/a	n/a	n/a
Temple University School of Medicine Curated by ChEMBL					Assay Description Inhibition of BCR/ABL p210 autophosphorylation in human K562 cells after 2 hrs by Western blot analysis				Bioorg Med Chem 18: 2317-26 (2010) Article DOI: 10.1016/j.bmc.2010.01.051 BindingDB Entry DOI: 10.7270/Q21Z44N8
					More data for this Ligand-Target Pair
Beta-3 adrenergic receptor (Homo sapiens (Human))	BDBM484071 ((S)-1-((R)-8-(1H- pyrrolo[3,2-b]pyridin-6- ylsulfo...) Show SMILES O[C@@H](CN[C@H]1COC2(C1)CCN(CC2)S(=O)(=O)c1ccc2cc[nH]c2c1)COc1cccc(c1)S(=O)(=O)C1CC1 |r| Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	7.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Arena Pharmaceuticals, Inc. US Patent					Assay Description Compounds were dissolved and serially diluted (5-fold) in DMSO to generate a 10-point dose response stock. The stock was then diluted 100-fold in ass...				US Patent US10927123 (2021) BindingDB Entry DOI: 10.7270/Q2D221QM
					More data for this Ligand-Target Pair
Breakpoint cluster region protein/Tyrosine-protein kinase ABL1 (Homo sapiens (Human))	BDBM50326059 ((E)-4-(2-(4-Bromobenzylthio)-3-(4-chloro-3-nitroph...) Show SMILES OC(=O)c1ccc(cc1)C(=O)C(\SCc1ccc(Br)cc1)=C/c1ccc(Cl)c(c1)[N+]([O-])=O Show InChI InChI=1S/C23H15BrClNO5S/c24-18-8-1-14(2-9-18)13-32-21(12-15-3-10-19(25)20(11-15)26(30)31)22(27)16-4-6-17(7-5-16)23(28)29/h1-12H,13H2,(H,28,29)/b21-12+	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Temple University School of Medicine Curated by ChEMBL					Assay Description Inhibition of BCR/ABL p210 autophosphorylation in human K562 cells after 2 hrs by Western blot analysis				Bioorg Med Chem 18: 2317-26 (2010) Article DOI: 10.1016/j.bmc.2010.01.051 BindingDB Entry DOI: 10.7270/Q21Z44N8
					More data for this Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2 (Homo sapiens (Human))	BDBM50326061 ((E)-4-(2-(4-Bromobenzylthio)-3-(4-fluoro-3-nitroph...) Show SMILES OC(=O)c1ccc(cc1)C(=O)C(\SCc1ccc(Br)cc1)=C/c1ccc(F)c(c1)[N+]([O-])=O Show InChI InChI=1S/C23H15BrFNO5S/c24-18-8-1-14(2-9-18)13-32-21(12-15-3-10-19(25)20(11-15)26(30)31)22(27)16-4-6-17(7-5-16)23(28)29/h1-12H,13H2,(H,28,29)/b21-12+	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Temple University School of Medicine Curated by ChEMBL					Assay Description Inhibition of ErbB2 by immunoprecipitation assay				Bioorg Med Chem 18: 2317-26 (2010) Article DOI: 10.1016/j.bmc.2010.01.051 BindingDB Entry DOI: 10.7270/Q21Z44N8
					More data for this Ligand-Target Pair
Breakpoint cluster region protein/Tyrosine-protein kinase ABL1 (Homo sapiens (Human))	BDBM50326060 ((E)-4-(2-(4-Bromobenzylthio)-3-(4-bromo-3-nitrophe...) Show SMILES OC(=O)c1ccc(cc1)C(=O)C(\SCc1ccc(Br)cc1)=C/c1ccc(Br)c(c1)[N+]([O-])=O Show InChI InChI=1S/C23H15Br2NO5S/c24-18-8-1-14(2-9-18)13-32-21(12-15-3-10-19(25)20(11-15)26(30)31)22(27)16-4-6-17(7-5-16)23(28)29/h1-12H,13H2,(H,28,29)/b21-12+	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Temple University School of Medicine Curated by ChEMBL					Assay Description Inhibition of BCR/ABL p210 autophosphorylation in human K562 cells after 2 hrs by Western blot analysis				Bioorg Med Chem 18: 2317-26 (2010) Article DOI: 10.1016/j.bmc.2010.01.051 BindingDB Entry DOI: 10.7270/Q21Z44N8
					More data for this Ligand-Target Pair
Breakpoint cluster region protein/Tyrosine-protein kinase ABL1 (Homo sapiens (Human))	BDBM50326069 ((E)-4-(3-(4-Chloro-3-nitrophenyl)-2-(2-fluorobenzy...) Show SMILES OC(=O)c1ccc(cc1)C(=O)C(\SCc1ccccc1F)=C/c1ccc(Cl)c(c1)[N+]([O-])=O Show InChI InChI=1S/C23H15ClFNO5S/c24-18-10-5-14(11-20(18)26(30)31)12-21(32-13-17-3-1-2-4-19(17)25)22(27)15-6-8-16(9-7-15)23(28)29/h1-12H,13H2,(H,28,29)/b21-12+	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Temple University School of Medicine Curated by ChEMBL					Assay Description Inhibition of BCR/ABL p210 autophosphorylation in human K562 cells after 2 hrs by Western blot analysis				Bioorg Med Chem 18: 2317-26 (2010) Article DOI: 10.1016/j.bmc.2010.01.051 BindingDB Entry DOI: 10.7270/Q21Z44N8
					More data for this Ligand-Target Pair
Breakpoint cluster region protein/Tyrosine-protein kinase ABL1 (Homo sapiens (Human))	BDBM50326070 ((E)-4-(2-(2-Chlorobenzylthio)-3-(4-fluoro-3-nitrop...) Show SMILES OC(=O)c1ccc(cc1)C(=O)C(\SCc1ccccc1Cl)=C/c1ccc(F)c(c1)[N+]([O-])=O Show InChI InChI=1S/C23H15ClFNO5S/c24-18-4-2-1-3-17(18)13-32-21(12-14-5-10-19(25)20(11-14)26(30)31)22(27)15-6-8-16(9-7-15)23(28)29/h1-12H,13H2,(H,28,29)/b21-12+	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Temple University School of Medicine Curated by ChEMBL					Assay Description Inhibition of BCR/ABL p210 autophosphorylation in human K562 cells after 2 hrs by Western blot analysis				Bioorg Med Chem 18: 2317-26 (2010) Article DOI: 10.1016/j.bmc.2010.01.051 BindingDB Entry DOI: 10.7270/Q21Z44N8
					More data for this Ligand-Target Pair
Breakpoint cluster region protein/Tyrosine-protein kinase ABL1 (Homo sapiens (Human))	BDBM50326063 ((E)-4-(2-(4-Chlorobenzylthio)-3-(4-chloro-3-nitrop...) Show SMILES OC(=O)c1ccc(cc1)C(=O)C(\SCc1ccc(Cl)cc1)=C/c1ccc(Cl)c(c1)[N+]([O-])=O Show InChI InChI=1S/C23H15Cl2NO5S/c24-18-8-1-14(2-9-18)13-32-21(12-15-3-10-19(25)20(11-15)26(30)31)22(27)16-4-6-17(7-5-16)23(28)29/h1-12H,13H2,(H,28,29)/b21-12+	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Temple University School of Medicine Curated by ChEMBL					Assay Description Inhibition of BCR/ABL p210 autophosphorylation in human K562 cells after 2 hrs by Western blot analysis				Bioorg Med Chem 18: 2317-26 (2010) Article DOI: 10.1016/j.bmc.2010.01.051 BindingDB Entry DOI: 10.7270/Q21Z44N8
					More data for this Ligand-Target Pair
Beta-3 adrenergic receptor (Homo sapiens (Human))	BDBM484061 ((2S)-1-(3-(1- fluoroethylsulfonyl) phenoxy)-3-((R)...) Show SMILES CC(F)S(=O)(=O)c1cccc(OC[C@@H](O)CN[C@H]2COC3(C2)CCN(CC3)S(=O)(=O)c2ccc3ncccc3c2)c1 |r| Show InChI InChI=1S/C28H34FN3O7S2/c1-20(29)40(34,35)25-6-2-5-24(15-25)38-19-23(33)17-31-22-16-28(39-18-22)9-12-32(13-10-28)41(36,37)26-7-8-27-21(14-26)4-3-11-30-27/h2-8,11,14-15,20,22-23,31,33H,9-10,12-13,16-19H2,1H3/t20?,22-,23+/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1.02E+4	n/a	n/a	n/a	n/a	n/a	n/a
Arena Pharmaceuticals, Inc. US Patent					Assay Description Compounds were dissolved and serially diluted (5-fold) in DMSO to generate a 10-point dose response stock. The stock was then diluted 100-fold in ass...				US Patent US10927123 (2021) BindingDB Entry DOI: 10.7270/Q2D221QM
					More data for this Ligand-Target Pair
Beta-3 adrenergic receptor (Homo sapiens (Human))	BDBM484073 ((S)-1-((R)-8-(1H- pyrrolo[3,2-b]pyridin-6- ylsulfo...) Show SMILES CS(=O)(=O)c1cccc(OC[C@@H](O)CN[C@H]2COC3(C2)CCN(CC3)S(=O)(=O)c2cnc3cc[nH]c3c2)c1 |r| Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1.12E+4	n/a	n/a	n/a	n/a	n/a	n/a
Arena Pharmaceuticals, Inc. US Patent					Assay Description Compounds were dissolved and serially diluted (5-fold) in DMSO to generate a 10-point dose response stock. The stock was then diluted 100-fold in ass...				US Patent US10927123 (2021) BindingDB Entry DOI: 10.7270/Q2D221QM
					More data for this Ligand-Target Pair
Beta-3 adrenergic receptor (Homo sapiens (Human))	BDBM484058 ((S)-1-((S)-8-(4'- (aminomethyl)-5- methoxybiphenyl...) Show SMILES COc1cc(cc(c1)S(=O)(=O)N1CCC2(C[C@@H](CO2)NC[C@H](O)COc2cccc(c2)S(=O)(=O)C2CC2)CC1)-c1ccc(CN)cc1 |r| Show InChI InChI=1S/C34H43N3O8S2/c1-43-30-15-26(25-7-5-24(20-35)6-8-25)16-33(18-30)47(41,42)37-13-11-34(12-14-37)19-27(22-45-34)36-21-28(38)23-44-29-3-2-4-32(17-29)46(39,40)31-9-10-31/h2-8,15-18,27-28,31,36,38H,9-14,19-23,35H2,1H3/t27-,28-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1.16E+4	n/a	n/a	n/a	n/a	n/a	n/a
Arena Pharmaceuticals, Inc. US Patent					Assay Description Compounds were dissolved and serially diluted (5-fold) in DMSO to generate a 10-point dose response stock. The stock was then diluted 100-fold in ass...				US Patent US10927123 (2021) BindingDB Entry DOI: 10.7270/Q2D221QM
					More data for this Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src (Homo sapiens (Human))	BDBM50326061 ((E)-4-(2-(4-Bromobenzylthio)-3-(4-fluoro-3-nitroph...) Show SMILES OC(=O)c1ccc(cc1)C(=O)C(\SCc1ccc(Br)cc1)=C/c1ccc(F)c(c1)[N+]([O-])=O Show InChI InChI=1S/C23H15BrFNO5S/c24-18-8-1-14(2-9-18)13-32-21(12-15-3-10-19(25)20(11-15)26(30)31)22(27)16-4-6-17(7-5-16)23(28)29/h1-12H,13H2,(H,28,29)/b21-12+	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.32E+4	n/a	n/a	n/a	n/a	n/a	n/a
Temple University School of Medicine Curated by ChEMBL					Assay Description Inhibition of GST-tagged recombinant Src after 20 mins by autoradiography				Bioorg Med Chem 18: 2317-26 (2010) Article DOI: 10.1016/j.bmc.2010.01.051 BindingDB Entry DOI: 10.7270/Q21Z44N8
					More data for this Ligand-Target Pair
Beta-3 adrenergic receptor (Homo sapiens (Human))	BDBM484059 ((S)-1-((S)-8-(4'- (aminomethyl)-4- ethoxybiphenyl-...) Show SMILES CCOc1ccc(cc1S(=O)(=O)N1CCC2(C[C@@H](CO2)NC[C@H](O)COc2cccc(c2)S(=O)(=O)COC)CC1)-c1ccc(CN)cc1 |r| Show InChI InChI=1S/C34H45N3O9S2/c1-3-44-32-12-11-27(26-9-7-25(20-35)8-10-26)17-33(32)48(41,42)37-15-13-34(14-16-37)19-28(22-46-34)36-21-29(38)23-45-30-5-4-6-31(18-30)47(39,40)24-43-2/h4-12,17-18,28-29,36,38H,3,13-16,19-24,35H2,1-2H3/t28-,29-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1.50E+4	n/a	n/a	n/a	n/a	n/a	n/a
Arena Pharmaceuticals, Inc. US Patent					Assay Description Compounds were dissolved and serially diluted (5-fold) in DMSO to generate a 10-point dose response stock. The stock was then diluted 100-fold in ass...				US Patent US10927123 (2021) BindingDB Entry DOI: 10.7270/Q2D221QM
					More data for this Ligand-Target Pair
Breakpoint cluster region protein/Tyrosine-protein kinase ABL1 (Homo sapiens (Human))	BDBM50326067 ((E)-4-(2-(4-Fluorobenzylthio)-3-(4-bromo-3-nitroph...) Show SMILES OC(=O)c1ccc(cc1)C(=O)C(\SCc1ccc(F)cc1)=C/c1ccc(Br)c(c1)[N+]([O-])=O Show InChI InChI=1S/C23H15BrFNO5S/c24-19-10-3-15(11-20(19)26(30)31)12-21(32-13-14-1-8-18(25)9-2-14)22(27)16-4-6-17(7-5-16)23(28)29/h1-12H,13H2,(H,28,29)/b21-12+	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.50E+4	n/a	n/a	n/a	n/a	n/a	n/a
Temple University School of Medicine Curated by ChEMBL					Assay Description Inhibition of BCR/ABL p210 autophosphorylation in human K562 cells after 2 hrs by Western blot analysis				Bioorg Med Chem 18: 2317-26 (2010) Article DOI: 10.1016/j.bmc.2010.01.051 BindingDB Entry DOI: 10.7270/Q21Z44N8
					More data for this Ligand-Target Pair
Beta-3 adrenergic receptor (Homo sapiens (Human))	BDBM484060 ((S)-1-((S)-8-(4'- (aminomethyl)-4- ethoxybiphenyl-...) Show SMILES CCOc1ccc(cc1S(=O)(=O)N1CCC2(C[C@@H](CO2)NC[C@H](O)COc2cccc(c2)S(=O)(=O)C(C)C)CC1)-c1ccc(CN)cc1 |r| Show InChI InChI=1S/C35H47N3O8S2/c1-4-44-33-13-12-28(27-10-8-26(21-36)9-11-27)18-34(33)48(42,43)38-16-14-35(15-17-38)20-29(23-46-35)37-22-30(39)24-45-31-6-5-7-32(19-31)47(40,41)25(2)3/h5-13,18-19,25,29-30,37,39H,4,14-17,20-24,36H2,1-3H3/t29-,30-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1.66E+4	n/a	n/a	n/a	n/a	n/a	n/a
Arena Pharmaceuticals, Inc. US Patent					Assay Description Compounds were dissolved and serially diluted (5-fold) in DMSO to generate a 10-point dose response stock. The stock was then diluted 100-fold in ass...				US Patent US10927123 (2021) BindingDB Entry DOI: 10.7270/Q2D221QM
					More data for this Ligand-Target Pair
Tyrosine-protein kinase Lyn (Homo sapiens (Human))	BDBM50326061 ((E)-4-(2-(4-Bromobenzylthio)-3-(4-fluoro-3-nitroph...) Show SMILES OC(=O)c1ccc(cc1)C(=O)C(\SCc1ccc(Br)cc1)=C/c1ccc(F)c(c1)[N+]([O-])=O Show InChI InChI=1S/C23H15BrFNO5S/c24-18-8-1-14(2-9-18)13-32-21(12-15-3-10-19(25)20(11-15)26(30)31)22(27)16-4-6-17(7-5-16)23(28)29/h1-12H,13H2,(H,28,29)/b21-12+	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	1.70E+4	n/a	n/a	n/a	n/a	n/a	n/a
Temple University School of Medicine Curated by ChEMBL					Assay Description Inhibition of GST-tagged recombinant LynB after 20 mins by autoradiography				Bioorg Med Chem 18: 2317-26 (2010) Article DOI: 10.1016/j.bmc.2010.01.051 BindingDB Entry DOI: 10.7270/Q21Z44N8
					More data for this Ligand-Target Pair
Beta-3 adrenergic receptor (Homo sapiens (Human))	BDBM484076 (3-((R)-3-((S)-3-(3- (cyclopropylsulfonyl) phenoxy)...) Show SMILES O[C@@H](CN[C@H]1COC2(C1)CCN(CC2)S(=O)(=O)c1c[nH]c2ccccc2c1=O)COc1cccc(c1)S(=O)(=O)C1CC1 |r| Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1.73E+4	n/a	n/a	n/a	n/a	n/a	n/a
Arena Pharmaceuticals, Inc. US Patent					Assay Description Compounds were dissolved and serially diluted (5-fold) in DMSO to generate a 10-point dose response stock. The stock was then diluted 100-fold in ass...				US Patent US10927123 (2021) BindingDB Entry DOI: 10.7270/Q2D221QM
					More data for this Ligand-Target Pair
Beta-3 adrenergic receptor (Homo sapiens (Human))	BDBM484050 ((S)-1-((S)-8-(4'- (aminomethyl)-4- ethoxybiphenyl-...) Show SMILES CCOc1ccc(cc1S(=O)(=O)N1CCC2(C[C@@H](CO2)NC[C@H](O)COc2cccc(c2)S(=O)(=O)C2(CO)CC2)CC1)-c1ccc(CN)cc1 |r| Show InChI InChI=1S/C36H47N3O9S2/c1-2-46-33-11-10-28(27-8-6-26(21-37)7-9-27)18-34(33)50(44,45)39-16-14-35(15-17-39)20-29(23-48-35)38-22-30(41)24-47-31-4-3-5-32(19-31)49(42,43)36(25-40)12-13-36/h3-11,18-19,29-30,38,40-41H,2,12-17,20-25,37H2,1H3/t29-,30-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1.73E+4	n/a	n/a	n/a	n/a	n/a	n/a
Arena Pharmaceuticals, Inc. US Patent					Assay Description Compounds were dissolved and serially diluted (5-fold) in DMSO to generate a 10-point dose response stock. The stock was then diluted 100-fold in ass...				US Patent US10927123 (2021) BindingDB Entry DOI: 10.7270/Q2D221QM
					More data for this Ligand-Target Pair
Beta-3 adrenergic receptor (Homo sapiens (Human))	BDBM484051 ((S)-1-((R)-8-(4'- (aminomethyl)-4- fluorobiphenyl-...) Show SMILES NCc1ccc(cc1)-c1ccc(F)c(c1)S(=O)(=O)N1CCC2(C[C@H](CO2)NC[C@H](O)COc2cccc(c2)S(=O)(=O)C2(CO)CC2)CC1 |r| Show InChI InChI=1S/C34H42FN3O8S2/c35-31-9-8-26(25-6-4-24(19-36)5-7-25)16-32(31)48(43,44)38-14-12-33(13-15-38)18-27(21-46-33)37-20-28(40)22-45-29-2-1-3-30(17-29)47(41,42)34(23-39)10-11-34/h1-9,16-17,27-28,37,39-40H,10-15,18-23,36H2/t27-,28+/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1.75E+4	n/a	n/a	n/a	n/a	n/a	n/a
Arena Pharmaceuticals, Inc. US Patent					Assay Description Compounds were dissolved and serially diluted (5-fold) in DMSO to generate a 10-point dose response stock. The stock was then diluted 100-fold in ass...				US Patent US10927123 (2021) BindingDB Entry DOI: 10.7270/Q2D221QM
					More data for this Ligand-Target Pair
Beta-3 adrenergic receptor (Homo sapiens (Human))	BDBM484048 ((S)-1-(3-(cyclopropyl- sulfonyl)phenoxy)- 3-((R)-8...) Show SMILES CN1CCOc2ncc(cc12)S(=O)(=O)N1CCC2(C[C@H](CO2)NC[C@H](O)COc2cccc(c2)S(=O)(=O)C2CC2)CC1 |r| Show InChI InChI=1S/C28H38N4O8S2/c1-31-11-12-38-27-26(31)14-25(17-30-27)42(36,37)32-9-7-28(8-10-32)15-20(18-40-28)29-16-21(33)19-39-22-3-2-4-24(13-22)41(34,35)23-5-6-23/h2-4,13-14,17,20-21,23,29,33H,5-12,15-16,18-19H2,1H3/t20-,21+/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1.75E+4	n/a	n/a	n/a	n/a	n/a	n/a
Arena Pharmaceuticals, Inc. US Patent					Assay Description Compounds were dissolved and serially diluted (5-fold) in DMSO to generate a 10-point dose response stock. The stock was then diluted 100-fold in ass...				US Patent US10927123 (2021) BindingDB Entry DOI: 10.7270/Q2D221QM
					More data for this Ligand-Target Pair
Beta-3 adrenergic receptor (Homo sapiens (Human))	BDBM484073 ((S)-1-((R)-8-(1H- pyrrolo[3,2-b]pyridin-6- ylsulfo...) Show SMILES CS(=O)(=O)c1cccc(OC[C@@H](O)CN[C@H]2COC3(C2)CCN(CC3)S(=O)(=O)c2cnc3cc[nH]c3c2)c1 |r| Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1.78E+4	n/a	n/a	n/a	n/a	n/a	n/a
Arena Pharmaceuticals, Inc. US Patent					Assay Description Compounds were dissolved and serially diluted (5-fold) in DMSO to generate a 10-point dose response stock. The stock was then diluted 100-fold in ass...				US Patent US10927123 (2021) BindingDB Entry DOI: 10.7270/Q2D221QM
					More data for this Ligand-Target Pair
Beta-3 adrenergic receptor (Homo sapiens (Human))	BDBM484057 ((S)-1-((S)-8-(4'- (aminomethyl)-6- methoxybiphenyl...) Show SMILES COc1ccc(cc1-c1ccc(CN)cc1)S(=O)(=O)N1CCC2(C[C@@H](CO2)NC[C@H](O)COc2cccc(c2)S(=O)(=O)C2CC2)CC1 |r| Show InChI InChI=1S/C34H43N3O8S2/c1-43-33-12-11-31(18-32(33)25-7-5-24(20-35)6-8-25)47(41,42)37-15-13-34(14-16-37)19-26(22-45-34)36-21-27(38)23-44-28-3-2-4-30(17-28)46(39,40)29-9-10-29/h2-8,11-12,17-18,26-27,29,36,38H,9-10,13-16,19-23,35H2,1H3/t26-,27-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1.79E+4	n/a	n/a	n/a	n/a	n/a	n/a
Arena Pharmaceuticals, Inc. US Patent					Assay Description Compounds were dissolved and serially diluted (5-fold) in DMSO to generate a 10-point dose response stock. The stock was then diluted 100-fold in ass...				US Patent US10927123 (2021) BindingDB Entry DOI: 10.7270/Q2D221QM
					More data for this Ligand-Target Pair
Beta-3 adrenergic receptor (Homo sapiens (Human))	BDBM484066 ((S)-1-((S)-8-(4'- ((butylamino)methyl) biphenyl-3-...) Show SMILES CCCCNCc1ccc(cc1)-c1cccc(c1)S(=O)(=O)N1CCC2(C[C@@H](CO2)NC[C@H](O)COc2cccc(c2)S(=O)(=O)C2(CO)CC2)CC1 |r| Show InChI InChI=1S/C38H51N3O8S2/c1-2-3-18-39-24-29-10-12-30(13-11-29)31-6-4-9-36(21-31)51(46,47)41-19-16-37(17-20-41)23-32(26-49-37)40-25-33(43)27-48-34-7-5-8-35(22-34)50(44,45)38(28-42)14-15-38/h4-13,21-22,32-33,39-40,42-43H,2-3,14-20,23-28H2,1H3/t32-,33-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1.84E+4	n/a	n/a	n/a	n/a	n/a	n/a
Arena Pharmaceuticals, Inc. US Patent					Assay Description Compounds were dissolved and serially diluted (5-fold) in DMSO to generate a 10-point dose response stock. The stock was then diluted 100-fold in ass...				US Patent US10927123 (2021) BindingDB Entry DOI: 10.7270/Q2D221QM
					More data for this Ligand-Target Pair
Beta-3 adrenergic receptor (Homo sapiens (Human))	BDBM484047 ((S)-1-(3-(1- (hydroxymethyl) cyclopropylsulfonyl) ...) Show SMILES OCC1(CC1)S(=O)(=O)c1cccc(OC[C@@H](O)CN[C@H]2COC3(C2)CCN(CC3)S(=O)(=O)c2cnc3ccccc3c2)c1 |r| Show InChI InChI=1S/C30H37N3O8S2/c34-21-30(8-9-30)42(36,37)26-6-3-5-25(15-26)40-20-24(35)17-31-23-16-29(41-19-23)10-12-33(13-11-29)43(38,39)27-14-22-4-1-2-7-28(22)32-18-27/h1-7,14-15,18,23-24,31,34-35H,8-13,16-17,19-21H2/t23-,24+/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1.88E+4	n/a	n/a	n/a	n/a	n/a	n/a
Arena Pharmaceuticals, Inc. US Patent					Assay Description Compounds were dissolved and serially diluted (5-fold) in DMSO to generate a 10-point dose response stock. The stock was then diluted 100-fold in ass...				US Patent US10927123 (2021) BindingDB Entry DOI: 10.7270/Q2D221QM
					More data for this Ligand-Target Pair
Breakpoint cluster region protein/Tyrosine-protein kinase ABL1 (Homo sapiens (Human))	BDBM50326082 ((E)-4-(2-(4-Bromobenzylthio)-3-(4-fluoro-3-methoxy...) Show SMILES COc1cc(\C=C(\SCc2ccc(Br)cc2)C(=O)c2ccc(cc2)C(O)=O)ccc1F Show InChI InChI=1S/C24H18BrFO4S/c1-30-21-12-16(4-11-20(21)26)13-22(31-14-15-2-9-19(25)10-3-15)23(27)17-5-7-18(8-6-17)24(28)29/h2-13H,14H2,1H3,(H,28,29)/b22-13+	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	>2.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Temple University School of Medicine Curated by ChEMBL					Assay Description Inhibition of BCR/ABL p210 autophosphorylation in human K562 cells after 2 hrs by Western blot analysis				Bioorg Med Chem 18: 2317-26 (2010) Article DOI: 10.1016/j.bmc.2010.01.051 BindingDB Entry DOI: 10.7270/Q21Z44N8
					More data for this Ligand-Target Pair
Breakpoint cluster region protein/Tyrosine-protein kinase ABL1 (Homo sapiens (Human))	BDBM50326081 ((E)-4-(2-(4-Bromophenylthio)-3-(4-fluoro-3-nitroph...) Show SMILES OC(=O)c1ccc(cc1)C(=O)C(\Sc1ccc(Br)cc1)=C/c1ccc(F)c(c1)[N+]([O-])=O Show InChI InChI=1S/C22H13BrFNO5S/c23-16-6-8-17(9-7-16)31-20(12-13-1-10-18(24)19(11-13)25(29)30)21(26)14-2-4-15(5-3-14)22(27)28/h1-12H,(H,27,28)/b20-12+	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Temple University School of Medicine Curated by ChEMBL					Assay Description Inhibition of BCR/ABL p210 autophosphorylation in human K562 cells after 2 hrs by Western blot analysis				Bioorg Med Chem 18: 2317-26 (2010) Article DOI: 10.1016/j.bmc.2010.01.051 BindingDB Entry DOI: 10.7270/Q21Z44N8
					More data for this Ligand-Target Pair
Breakpoint cluster region protein/Tyrosine-protein kinase ABL1 (Homo sapiens (Human))	BDBM50326078 ((E)-4-(2-(4-Bromobenzylsulfinyl)-3-(4-fluoro-3-nit...) Show SMILES OC(=O)c1ccc(cc1)C(=O)C(=Cc1ccc(F)c(c1)[N+]([O-])=O)S(=O)Cc1ccc(Br)cc1 |w:12.13| Show InChI InChI=1S/C23H15BrFNO6S/c24-18-8-1-14(2-9-18)13-33(32)21(12-15-3-10-19(25)20(11-15)26(30)31)22(27)16-4-6-17(7-5-16)23(28)29/h1-12H,13H2,(H,28,29)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>2.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Temple University School of Medicine Curated by ChEMBL					Assay Description Inhibition of BCR/ABL p210 autophosphorylation in human K562 cells after 2 hrs by Western blot analysis				Bioorg Med Chem 18: 2317-26 (2010) Article DOI: 10.1016/j.bmc.2010.01.051 BindingDB Entry DOI: 10.7270/Q21Z44N8
					More data for this Ligand-Target Pair
Breakpoint cluster region protein/Tyrosine-protein kinase ABL1 (Homo sapiens (Human))	BDBM50326080 ((E)-4-(2-(4-Bromobenzylsulfonyl)-3-(4-chloro-3-nit...) Show SMILES OC(=O)c1ccc(cc1)C(=O)C(=C/c1ccc(Cl)c(c1)[N+]([O-])=O)\S(=O)(=O)Cc1ccc(Br)cc1 Show InChI InChI=1S/C23H15BrClNO7S/c24-18-8-1-14(2-9-18)13-34(32,33)21(12-15-3-10-19(25)20(11-15)26(30)31)22(27)16-4-6-17(7-5-16)23(28)29/h1-12H,13H2,(H,28,29)/b21-12+	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>2.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Temple University School of Medicine Curated by ChEMBL					Assay Description Inhibition of BCR/ABL p210 autophosphorylation in human K562 cells after 2 hrs by Western blot analysis				Bioorg Med Chem 18: 2317-26 (2010) Article DOI: 10.1016/j.bmc.2010.01.051 BindingDB Entry DOI: 10.7270/Q21Z44N8
					More data for this Ligand-Target Pair
Breakpoint cluster region protein/Tyrosine-protein kinase ABL1 (Homo sapiens (Human))	BDBM50326087 ((E)-4-(2-(4-Bromobenzylthio)-3-(4-fluoro-2-nitroph...) Show SMILES OC(=O)c1ccc(cc1)C(=O)C(\SCc1ccc(Br)cc1)=C/c1ccc(F)cc1[N+]([O-])=O Show InChI InChI=1S/C23H15BrFNO5S/c24-18-8-1-14(2-9-18)13-32-21(11-17-7-10-19(25)12-20(17)26(30)31)22(27)15-3-5-16(6-4-15)23(28)29/h1-12H,13H2,(H,28,29)/b21-11+	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>2.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Temple University School of Medicine Curated by ChEMBL					Assay Description Inhibition of BCR/ABL p210 autophosphorylation in human K562 cells after 2 hrs by Western blot analysis				Bioorg Med Chem 18: 2317-26 (2010) Article DOI: 10.1016/j.bmc.2010.01.051 BindingDB Entry DOI: 10.7270/Q21Z44N8
					More data for this Ligand-Target Pair
Breakpoint cluster region protein/Tyrosine-protein kinase ABL1 (Homo sapiens (Human))	BDBM50326079 ((E)-4-(2-(4-Bromobenzylsulfonyl)-3-(4-fluoro-3-nit...) Show SMILES OC(=O)c1ccc(cc1)C(=O)C(=C/c1ccc(F)c(c1)[N+]([O-])=O)\S(=O)(=O)Cc1ccc(Br)cc1 Show InChI InChI=1S/C23H15BrFNO7S/c24-18-8-1-14(2-9-18)13-34(32,33)21(12-15-3-10-19(25)20(11-15)26(30)31)22(27)16-4-6-17(7-5-16)23(28)29/h1-12H,13H2,(H,28,29)/b21-12+	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>2.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Temple University School of Medicine Curated by ChEMBL					Assay Description Inhibition of BCR/ABL p210 autophosphorylation in human K562 cells after 2 hrs by Western blot analysis				Bioorg Med Chem 18: 2317-26 (2010) Article DOI: 10.1016/j.bmc.2010.01.051 BindingDB Entry DOI: 10.7270/Q21Z44N8
					More data for this Ligand-Target Pair
Breakpoint cluster region protein/Tyrosine-protein kinase ABL1 (Homo sapiens (Human))	BDBM50326085 ((E)-4-(2-(4-Bromobenzylthio)-3-(2-fluoro-5-nitroph...) Show SMILES OC(=O)c1ccc(cc1)C(=O)C(\SCc1ccc(Br)cc1)=C/c1cc(ccc1F)[N+]([O-])=O Show InChI InChI=1S/C23H15BrFNO5S/c24-18-7-1-14(2-8-18)13-32-21(12-17-11-19(26(30)31)9-10-20(17)25)22(27)15-3-5-16(6-4-15)23(28)29/h1-12H,13H2,(H,28,29)/b21-12+	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>2.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Temple University School of Medicine Curated by ChEMBL					Assay Description Inhibition of BCR/ABL p210 autophosphorylation in human K562 cells after 2 hrs by Western blot analysis				Bioorg Med Chem 18: 2317-26 (2010) Article DOI: 10.1016/j.bmc.2010.01.051 BindingDB Entry DOI: 10.7270/Q21Z44N8
					More data for this Ligand-Target Pair
Breakpoint cluster region protein/Tyrosine-protein kinase ABL1 (Homo sapiens (Human))	BDBM50326088 ((E)-4-(2-(4-Bromobenzylthio)-3-(2-fluoro-4-nitroph...) Show SMILES OC(=O)c1ccc(cc1)C(=O)C(\SCc1ccc(Br)cc1)=C/c1ccc(cc1F)[N+]([O-])=O Show InChI InChI=1S/C23H15BrFNO5S/c24-18-8-1-14(2-9-18)13-32-21(11-17-7-10-19(26(30)31)12-20(17)25)22(27)15-3-5-16(6-4-15)23(28)29/h1-12H,13H2,(H,28,29)/b21-11+	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>2.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Temple University School of Medicine Curated by ChEMBL					Assay Description Inhibition of BCR/ABL p210 autophosphorylation in human K562 cells after 2 hrs by Western blot analysis				Bioorg Med Chem 18: 2317-26 (2010) Article DOI: 10.1016/j.bmc.2010.01.051 BindingDB Entry DOI: 10.7270/Q21Z44N8
					More data for this Ligand-Target Pair

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