Compile Data Set for Download or QSAR

Found 38 hits with Last Name = 'shao' and Initial = 'r'   

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
Vascular endothelial growth factor receptor 2 (Homo sapiens (Human))	BDBM50097524 (CHEMBL3586072) Show SMILES CNC(=O)c1ccc(cn1)-c1ccc(NC(=O)Nc2cc(Br)cc(c2)C(F)(F)F)cc1 Show InChI InChI=1S/C21H16BrF3N4O2/c1-26-19(30)18-7-4-13(11-27-18)12-2-5-16(6-3-12)28-20(31)29-17-9-14(21(23,24)25)8-15(22)10-17/h2-11H,1H3,(H,26,30)(H2,28,29,31)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.140	n/a	n/a	n/a	n/a	n/a	n/a
Xi'an Jiaotong University Curated by ChEMBL					Assay Description Inhibition of VEGFR-2 (unknown origin) after 1 hr by ADP-Glo assay				Bioorg Med Chem 23: 3228-36 (2015) Article DOI: 10.1016/j.bmc.2015.04.071 BindingDB Entry DOI: 10.7270/Q2CV4KGG
					More data for this Ligand-Target Pair
Vascular endothelial growth factor receptor 2 (Homo sapiens (Human))	BDBM50097523 (CHEMBL3586071) Show SMILES CNC(=O)c1cc(ccn1)-c1ccc(NC(=O)Nc2ccc(Cl)c(c2)C(F)(F)F)cc1 Show InChI InChI=1S/C21H16ClF3N4O2/c1-26-19(30)18-10-13(8-9-27-18)12-2-4-14(5-3-12)28-20(31)29-15-6-7-17(22)16(11-15)21(23,24)25/h2-11H,1H3,(H,26,30)(H2,28,29,31)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.150	n/a	n/a	n/a	n/a	n/a	n/a
Xi'an Jiaotong University Curated by ChEMBL					Assay Description Inhibition of VEGFR-2 (unknown origin) after 1 hr by ADP-Glo assay				Bioorg Med Chem 23: 3228-36 (2015) Article DOI: 10.1016/j.bmc.2015.04.071 BindingDB Entry DOI: 10.7270/Q2CV4KGG
					More data for this Ligand-Target Pair
Vascular endothelial growth factor receptor 2 (Homo sapiens (Human))	BDBM50097514 (CHEMBL3586057) Show SMILES FC(F)(F)c1cc(NC(=O)Nc2ccc(cc2)-c2cccnc2)cc(c1)C(F)(F)F Show InChI InChI=1S/C20H13F6N3O/c21-19(22,23)14-8-15(20(24,25)26)10-17(9-14)29-18(30)28-16-5-3-12(4-6-16)13-2-1-7-27-11-13/h1-11H,(H2,28,29,30)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.220	n/a	n/a	n/a	n/a	n/a	n/a
Xi'an Jiaotong University Curated by ChEMBL					Assay Description Inhibition of VEGFR-2 (unknown origin) after 1 hr by ADP-Glo assay				Bioorg Med Chem 23: 3228-36 (2015) Article DOI: 10.1016/j.bmc.2015.04.071 BindingDB Entry DOI: 10.7270/Q2CV4KGG
					More data for this Ligand-Target Pair
Vascular endothelial growth factor receptor 2 (Homo sapiens (Human))	BDBM50097508 (CHEMBL3586049) Show SMILES FC(F)(F)c1cc(Br)cc(NC(=O)Nc2ccc(cc2)-c2cccnc2)c1 Show InChI InChI=1S/C19H13BrF3N3O/c20-15-8-14(19(21,22)23)9-17(10-15)26-18(27)25-16-5-3-12(4-6-16)13-2-1-7-24-11-13/h1-11H,(H2,25,26,27)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.360	n/a	n/a	n/a	n/a	n/a	n/a
Xi'an Jiaotong University Curated by ChEMBL					Assay Description Inhibition of VEGFR-2 (unknown origin) after 1 hr by ADP-Glo assay				Bioorg Med Chem 23: 3228-36 (2015) Article DOI: 10.1016/j.bmc.2015.04.071 BindingDB Entry DOI: 10.7270/Q2CV4KGG
					More data for this Ligand-Target Pair
Vascular endothelial growth factor receptor 2 (Homo sapiens (Human))	BDBM16673 (4-[4-({[4-chloro-3-(trifluoromethyl)phenyl]carbamo...) Show SMILES CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(c3)C(F)(F)F)cc2)ccn1 Show InChI InChI=1S/C21H16ClF3N4O3/c1-26-19(30)18-11-15(8-9-27-18)32-14-5-2-12(3-6-14)28-20(31)29-13-4-7-17(22)16(10-13)21(23,24)25/h2-11H,1H3,(H,26,30)(H2,28,29,31)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	DrugBank PDB Article PubMed	n/a	n/a	0.480	n/a	n/a	n/a	n/a	n/a	n/a
Xi'an Jiaotong University Curated by ChEMBL					Assay Description Inhibition of VEGFR-2 (unknown origin) after 1 hr by ADP-Glo assay				Bioorg Med Chem 23: 3228-36 (2015) Article DOI: 10.1016/j.bmc.2015.04.071 BindingDB Entry DOI: 10.7270/Q2CV4KGG
					More data for this Ligand-Target Pair				3D Structure (crystal)
Vascular endothelial growth factor receptor 2 (Homo sapiens (Human))	BDBM50097513 (CHEMBL3586056) Show SMILES Clc1ccc(NC(=O)Nc2ccc(cc2)-c2cccnc2)cc1Cl Show InChI InChI=1S/C18H13Cl2N3O/c19-16-8-7-15(10-17(16)20)23-18(24)22-14-5-3-12(4-6-14)13-2-1-9-21-11-13/h1-11H,(H2,22,23,24)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.20	n/a	n/a	n/a	n/a	n/a	n/a
Xi'an Jiaotong University Curated by ChEMBL					Assay Description Inhibition of VEGFR-2 (unknown origin) after 1 hr by ADP-Glo assay				Bioorg Med Chem 23: 3228-36 (2015) Article DOI: 10.1016/j.bmc.2015.04.071 BindingDB Entry DOI: 10.7270/Q2CV4KGG
					More data for this Ligand-Target Pair
Vascular endothelial growth factor receptor 2 (Homo sapiens (Human))	BDBM50097510 (CHEMBL3586051) Show SMILES FC(F)(F)Oc1ccc(NC(=O)Nc2ccc(cc2)-c2cccnc2)c(Br)c1 Show InChI InChI=1S/C19H13BrF3N3O2/c20-16-10-15(28-19(21,22)23)7-8-17(16)26-18(27)25-14-5-3-12(4-6-14)13-2-1-9-24-11-13/h1-11H,(H2,25,26,27)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4.60	n/a	n/a	n/a	n/a	n/a	n/a
Xi'an Jiaotong University Curated by ChEMBL					Assay Description Inhibition of VEGFR-2 (unknown origin) after 1 hr by ADP-Glo assay				Bioorg Med Chem 23: 3228-36 (2015) Article DOI: 10.1016/j.bmc.2015.04.071 BindingDB Entry DOI: 10.7270/Q2CV4KGG
					More data for this Ligand-Target Pair
Vascular endothelial growth factor receptor 2 (Homo sapiens (Human))	BDBM50097519 (CHEMBL3586065) Show SMILES CC(C)(C)C(=O)Nc1ccc(cn1)-c1ccc(NC(=O)Nc2ccc(Cl)c(Cl)c2)cc1 Show InChI InChI=1S/C23H22Cl2N4O2/c1-23(2,3)21(30)29-20-11-6-15(13-26-20)14-4-7-16(8-5-14)27-22(31)28-17-9-10-18(24)19(25)12-17/h4-13H,1-3H3,(H,26,29,30)(H2,27,28,31)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	13	n/a	n/a	n/a	n/a	n/a	n/a
Xi'an Jiaotong University Curated by ChEMBL					Assay Description Inhibition of VEGFR-2 (unknown origin) after 1 hr by ADP-Glo assay				Bioorg Med Chem 23: 3228-36 (2015) Article DOI: 10.1016/j.bmc.2015.04.071 BindingDB Entry DOI: 10.7270/Q2CV4KGG
					More data for this Ligand-Target Pair
Vascular endothelial growth factor receptor 2 (Homo sapiens (Human))	BDBM50097511 (CHEMBL3586052) Show SMILES FC(F)(F)Oc1ccc(Br)cc1NC(=O)Nc1ccc(cc1)-c1cccnc1 Show InChI InChI=1S/C19H13BrF3N3O2/c20-14-5-8-17(28-19(21,22)23)16(10-14)26-18(27)25-15-6-3-12(4-7-15)13-2-1-9-24-11-13/h1-11H,(H2,25,26,27)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	63	n/a	n/a	n/a	n/a	n/a	n/a
Xi'an Jiaotong University Curated by ChEMBL					Assay Description Inhibition of VEGFR-2 (unknown origin) after 1 hr by ADP-Glo assay				Bioorg Med Chem 23: 3228-36 (2015) Article DOI: 10.1016/j.bmc.2015.04.071 BindingDB Entry DOI: 10.7270/Q2CV4KGG
					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	74	n/a	n/a	n/a	n/a	n/a	n/a
Xi'an Jiaotong University Curated by ChEMBL					Assay Description Inhibition of Bcr-Abl (unknown origin) after 1 hr by luminescence assay				Bioorg Med Chem Lett 25: 4164-8 (2015) Article DOI: 10.1016/j.bmcl.2015.08.013 BindingDB Entry DOI: 10.7270/Q20P11T2
					More data for this Ligand-Target Pair				3D Structure (crystal)
Vascular endothelial growth factor receptor 2 (Homo sapiens (Human))	BDBM50097522 (CHEMBL3586070) Show SMILES CNC(=O)c1ccc(cn1)-c1ccc(NC(=O)Nc2ccc(Cl)c(c2)C(F)(F)F)cc1 Show InChI InChI=1S/C21H16ClF3N4O2/c1-26-19(30)18-9-4-13(11-27-18)12-2-5-14(6-3-12)28-20(31)29-15-7-8-17(22)16(10-15)21(23,24)25/h2-11H,1H3,(H,26,30)(H2,28,29,31)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	100	n/a	n/a	n/a	n/a	n/a	n/a
Xi'an Jiaotong University Curated by ChEMBL					Assay Description Inhibition of VEGFR-2 (unknown origin) after 1 hr by ADP-Glo assay				Bioorg Med Chem 23: 3228-36 (2015) Article DOI: 10.1016/j.bmc.2015.04.071 BindingDB Entry DOI: 10.7270/Q2CV4KGG
					More data for this Ligand-Target Pair
Vascular endothelial growth factor receptor 2 (Homo sapiens (Human))	BDBM50097512 (CHEMBL3586054) Show SMILES Clc1ccc(NC(=O)Nc2ccc(cc2)-c2cccnc2)c(Cl)c1 Show InChI InChI=1S/C18H13Cl2N3O/c19-14-5-8-17(16(20)10-14)23-18(24)22-15-6-3-12(4-7-15)13-2-1-9-21-11-13/h1-11H,(H2,22,23,24)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank 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
Xi'an Jiaotong University Curated by ChEMBL					Assay Description Inhibition of VEGFR-2 (unknown origin) after 1 hr by ADP-Glo assay				Bioorg Med Chem 23: 3228-36 (2015) Article DOI: 10.1016/j.bmc.2015.04.071 BindingDB Entry DOI: 10.7270/Q2CV4KGG
					More data for this Ligand-Target Pair
Vascular endothelial growth factor receptor 2 (Homo sapiens (Human))	BDBM50097509 (CHEMBL3586050) Show SMILES FC(F)(F)Oc1cc(Br)ccc1NC(=O)Nc1ccc(cc1)-c1cccnc1 Show InChI InChI=1S/C19H13BrF3N3O2/c20-14-5-8-16(17(10-14)28-19(21,22)23)26-18(27)25-15-6-3-12(4-7-15)13-2-1-9-24-11-13/h1-11H,(H2,25,26,27)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank 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
Xi'an Jiaotong University Curated by ChEMBL					Assay Description Inhibition of VEGFR-2 (unknown origin) after 1 hr by ADP-Glo assay				Bioorg Med Chem 23: 3228-36 (2015) Article DOI: 10.1016/j.bmc.2015.04.071 BindingDB Entry DOI: 10.7270/Q2CV4KGG
					More data for this Ligand-Target Pair
Vascular endothelial growth factor receptor 2 (Homo sapiens (Human))	BDBM50097515 (CHEMBL3586058) Show SMILES CC(C)(C)C(=O)Nc1ccc(cn1)-c1ccc(NC(=O)Nc2cc(Br)cc(c2)C(F)(F)F)cc1 Show InChI InChI=1S/C24H22BrF3N4O2/c1-23(2,3)21(33)32-20-9-6-15(13-29-20)14-4-7-18(8-5-14)30-22(34)31-19-11-16(24(26,27)28)10-17(25)12-19/h4-13H,1-3H3,(H,29,32,33)(H2,30,31,34)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	722	n/a	n/a	n/a	n/a	n/a	n/a
Xi'an Jiaotong University Curated by ChEMBL					Assay Description Inhibition of VEGFR-2 (unknown origin) after 1 hr by ADP-Glo assay				Bioorg Med Chem 23: 3228-36 (2015) Article DOI: 10.1016/j.bmc.2015.04.071 BindingDB Entry DOI: 10.7270/Q2CV4KGG
					More data for this Ligand-Target Pair
Vascular endothelial growth factor receptor 2 (Homo sapiens (Human))	BDBM50097520 (CHEMBL3586066) Show SMILES CC(C)(C)C(=O)Nc1ccc(cn1)-c1ccc(NC(=O)Nc2cc(cc(c2)C(F)(F)F)C(F)(F)F)cc1 Show InChI InChI=1S/C25H22F6N4O2/c1-23(2,3)21(36)35-20-9-6-15(13-32-20)14-4-7-18(8-5-14)33-22(37)34-19-11-16(24(26,27)28)10-17(12-19)25(29,30)31/h4-13H,1-3H3,(H,32,35,36)(H2,33,34,37)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Xi'an Jiaotong University Curated by ChEMBL					Assay Description Inhibition of VEGFR-2 (unknown origin) after 1 hr by ADP-Glo assay				Bioorg Med Chem 23: 3228-36 (2015) Article DOI: 10.1016/j.bmc.2015.04.071 BindingDB Entry DOI: 10.7270/Q2CV4KGG
					More data for this Ligand-Target Pair
Vascular endothelial growth factor receptor 2 (Homo sapiens (Human))	BDBM50097521 (CHEMBL3586069) Show SMILES CC(C)(C)C(=O)Nc1ccc(cn1)-c1ccc(NC(=O)Nc2ccc(OCCN3CCCCC3)c(F)c2)cc1 Show InChI InChI=1S/C30H36FN5O3/c1-30(2,3)28(37)35-27-14-9-22(20-32-27)21-7-10-23(11-8-21)33-29(38)34-24-12-13-26(25(31)19-24)39-18-17-36-15-5-4-6-16-36/h7-14,19-20H,4-6,15-18H2,1-3H3,(H,32,35,37)(H2,33,34,38)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Xi'an Jiaotong University Curated by ChEMBL					Assay Description Inhibition of VEGFR-2 (unknown origin) after 1 hr by ADP-Glo assay				Bioorg Med Chem 23: 3228-36 (2015) Article DOI: 10.1016/j.bmc.2015.04.071 BindingDB Entry DOI: 10.7270/Q2CV4KGG
					More data for this Ligand-Target Pair
Vascular endothelial growth factor receptor 2 (Homo sapiens (Human))	BDBM50097517 (CHEMBL3586061) Show SMILES CC(C)(C)C(=O)Nc1ccc(cn1)-c1ccc(NC(=O)Nc2cc(Br)ccc2OC(F)(F)F)cc1 Show InChI InChI=1S/C24H22BrF3N4O3/c1-23(2,3)21(33)32-20-11-6-15(13-29-20)14-4-8-17(9-5-14)30-22(34)31-18-12-16(25)7-10-19(18)35-24(26,27)28/h4-13H,1-3H3,(H,29,32,33)(H2,30,31,34)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Xi'an Jiaotong University Curated by ChEMBL					Assay Description Inhibition of VEGFR-2 (unknown origin) after 1 hr by ADP-Glo assay				Bioorg Med Chem 23: 3228-36 (2015) Article DOI: 10.1016/j.bmc.2015.04.071 BindingDB Entry DOI: 10.7270/Q2CV4KGG
					More data for this Ligand-Target Pair
Vascular endothelial growth factor receptor 2 (Homo sapiens (Human))	BDBM50097516 (CHEMBL3586060) Show SMILES CC(C)(C)C(=O)Nc1ccc(cn1)-c1ccc(NC(=O)Nc2ccc(OC(F)(F)F)cc2Br)cc1 Show InChI InChI=1S/C24H22BrF3N4O3/c1-23(2,3)21(33)32-20-11-6-15(13-29-20)14-4-7-16(8-5-14)30-22(34)31-19-10-9-17(12-18(19)25)35-24(26,27)28/h4-13H,1-3H3,(H,29,32,33)(H2,30,31,34)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Xi'an Jiaotong University Curated by ChEMBL					Assay Description Inhibition of VEGFR-2 (unknown origin) after 1 hr by ADP-Glo assay				Bioorg Med Chem 23: 3228-36 (2015) Article DOI: 10.1016/j.bmc.2015.04.071 BindingDB Entry DOI: 10.7270/Q2CV4KGG
					More data for this Ligand-Target Pair
Vascular endothelial growth factor receptor 2 (Homo sapiens (Human))	BDBM50097518 (CHEMBL3586063) Show SMILES CC(C)(C)C(=O)Nc1ccc(cn1)-c1ccc(NC(=O)Nc2ccc(Cl)cc2Cl)cc1 Show InChI InChI=1S/C23H22Cl2N4O2/c1-23(2,3)21(30)29-20-11-6-15(13-26-20)14-4-8-17(9-5-14)27-22(31)28-19-10-7-16(24)12-18(19)25/h4-13H,1-3H3,(H,26,29,30)(H2,27,28,31)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Xi'an Jiaotong University Curated by ChEMBL					Assay Description Inhibition of VEGFR-2 (unknown origin) after 1 hr by ADP-Glo assay				Bioorg Med Chem 23: 3228-36 (2015) Article DOI: 10.1016/j.bmc.2015.04.071 BindingDB Entry DOI: 10.7270/Q2CV4KGG
					More data for this Ligand-Target Pair
Breakpoint cluster region protein/Tyrosine-protein kinase ABL1 (Homo sapiens (Human))	BDBM50119593 (CHEMBL3618119) Show SMILES COc1ccc(Nc2cc(ncn2)-c2ccc(cc2)C(=O)NCCNC(=O)c2cccc(c2)C(F)(F)F)cc1 Show InChI InChI=1S/C185H314N50O53/c1-28-32-50-110(207-153(260)112(51-36-41-72-186)208-157(264)116(56-46-77-200-182(194)195)212-171(278)129(83-98(13)14)230-180(287)184(26,89-99(15)16)234-176(283)131(85-109-91-198-93-202-109)226-172(279)130(84-108-48-34-33-35-49-108)225-175(282)135(92-236)229-170(277)128(82-97(11)12)224-174(281)133(87-144(252)253)205-107(25)238)165(272)231-147(102(20)30-3)179(286)220-124(64-71-143(250)251)166(273)232-148(103(21)31-4)178(285)219-123(63-70-142(248)249)164(271)211-113(52-37-42-73-187)154(261)215-119(59-66-137(191)240)160(267)218-121(61-68-140(244)245)162(269)210-114(53-38-43-74-188)155(262)216-120(60-67-139(242)243)161(268)209-115(54-39-44-75-189)156(263)217-122(62-69-141(246)247)163(270)214-118(58-65-136(190)239)152(259)204-104(22)150(257)203-105(23)151(258)206-111(55-40-45-76-199-106(24)237)158(265)227-132(86-138(192)241)173(280)213-117(57-47-78-201-183(196)197)159(266)221-125(79-94(5)6)167(274)222-126(80-95(7)8)168(275)223-127(81-96(9)10)169(276)228-134(88-145(254)255)177(284)235-185(27,90-100(17)18)181(288)233-146(149(193)256)101(19)29-2/h33-35,48-49,91,93-105,110-135,146-148,236H,28-32,36-47,50-90,92,186-189H2,1-27H3,(H2,190,239)(H2,191,240)(H2,192,241)(H2,193,256)(H,198,202)(H,199,237)(H,203,257)(H,204,259)(H,205,238)(H,206,258)(H,207,260)(H,208,264)(H,209,268)(H,210,269)(H,211,271)(H,212,278)(H,213,280)(H,214,270)(H,215,261)(H,216,262)(H,217,263)(H,218,267)(H,219,285)(H,220,286)(H,221,266)(H,222,274)(H,223,275)(H,224,281)(H,225,282)(H,226,279)(H,227,265)(H,228,276)(H,229,277)(H,230,287)(H,231,272)(H,232,273)(H,233,288)(H,234,283)(H,235,284)(H,242,243)(H,244,245)(H,246,247)(H,248,249)(H,250,251)(H,252,253)(H,254,255)(H4,194,195,200)(H4,196,197,201)/t101?,102?,103?,104-,105-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130+,131-,132-,133-,134-,135-,146+,147-,148-,184+,185+/m0/s1	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	2.59E+3	n/a	n/a	n/a	n/a	n/a	n/a
Xi'an Jiaotong University Curated by ChEMBL					Assay Description Inhibition of Bcr-Abl (unknown origin) after 1 hr by luminescence assay				Bioorg Med Chem Lett 25: 4164-8 (2015) Article DOI: 10.1016/j.bmcl.2015.08.013 BindingDB Entry DOI: 10.7270/Q20P11T2
					More data for this Ligand-Target Pair
Breakpoint cluster region protein/Tyrosine-protein kinase ABL1 (Homo sapiens (Human))	BDBM50119586 (CHEMBL3618127) Show SMILES COc1ccc(Nc2cc(ncn2)-c2ccc(cc2)C(=O)NCCNC(=O)c2ccc(F)c(F)c2)cc1 Show InChI InChI=1S/C27H23F2N5O3/c1-37-21-9-7-20(8-10-21)34-25-15-24(32-16-33-25)17-2-4-18(5-3-17)26(35)30-12-13-31-27(36)19-6-11-22(28)23(29)14-19/h2-11,14-16H,12-13H2,1H3,(H,30,35)(H,31,36)(H,32,33,34)	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	4.40E+3	n/a	n/a	n/a	n/a	n/a	n/a
Xi'an Jiaotong University Curated by ChEMBL					Assay Description Inhibition of Bcr-Abl (unknown origin) after 1 hr by luminescence assay				Bioorg Med Chem Lett 25: 4164-8 (2015) Article DOI: 10.1016/j.bmcl.2015.08.013 BindingDB Entry DOI: 10.7270/Q20P11T2
					More data for this Ligand-Target Pair
Breakpoint cluster region protein/Tyrosine-protein kinase ABL1 (Homo sapiens (Human))	BDBM50119605 (CHEMBL3618128) Show SMILES COc1ccc(Nc2cc(ncn2)-c2ccc(cc2)C(=O)NCCNC(=O)c2c(F)cccc2Cl)cc1 Show InChI InChI=1S/C27H23ClFN5O3/c1-37-20-11-9-19(10-12-20)34-24-15-23(32-16-33-24)17-5-7-18(8-6-17)26(35)30-13-14-31-27(36)25-21(28)3-2-4-22(25)29/h2-12,15-16H,13-14H2,1H3,(H,30,35)(H,31,36)(H,32,33,34)	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	6.20E+3	n/a	n/a	n/a	n/a	n/a	n/a
Xi'an Jiaotong University Curated by ChEMBL					Assay Description Inhibition of Bcr-Abl (unknown origin) after 1 hr by luminescence assay				Bioorg Med Chem Lett 25: 4164-8 (2015) Article DOI: 10.1016/j.bmcl.2015.08.013 BindingDB Entry DOI: 10.7270/Q20P11T2
					More data for this Ligand-Target Pair
Breakpoint cluster region protein/Tyrosine-protein kinase ABL1 (Homo sapiens (Human))	BDBM50119592 (CHEMBL3618120) Show SMILES COc1ccc(Nc2cc(ncn2)-c2ccc(cc2)C(=O)NCCNC(=O)c2cccc(OC)c2)cc1 Show InChI InChI=1S/C28H27N5O4/c1-36-23-12-10-22(11-13-23)33-26-17-25(31-18-32-26)19-6-8-20(9-7-19)27(34)29-14-15-30-28(35)21-4-3-5-24(16-21)37-2/h3-13,16-18H,14-15H2,1-2H3,(H,29,34)(H,30,35)(H,31,32,33)	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	8.53E+3	n/a	n/a	n/a	n/a	n/a	n/a
Xi'an Jiaotong University Curated by ChEMBL					Assay Description Inhibition of Bcr-Abl (unknown origin) after 1 hr by luminescence assay				Bioorg Med Chem Lett 25: 4164-8 (2015) Article DOI: 10.1016/j.bmcl.2015.08.013 BindingDB Entry DOI: 10.7270/Q20P11T2
					More data for this Ligand-Target Pair
Breakpoint cluster region protein/Tyrosine-protein kinase ABL1 (Homo sapiens (Human))	BDBM50119604 (CHEMBL3618129) Show SMILES COc1ccc(Nc2cc(ncn2)-c2ccc(cc2)C(=O)N2CCN(CC2)C(=O)c2ccccc2F)cc1 Show InChI InChI=1S/C180H299N47O55/c1-25-29-46-104(198-149(254)105(47-33-38-69-181)199-153(258)110(52-43-74-193-178(189)190)204-166(271)122(78-93(11)12)222-176(281)179(23,85-94(13)14)226-172(277)124(80-103-87-191-89-194-103)218-167(272)123(79-102-44-31-30-32-45-102)217-171(276)129(88-228)221-165(270)121(77-92(9)10)216-170(275)127(83-140(246)247)197-101(22)229)161(266)223-143(97(18)27-3)175(280)212-118(60-68-139(244)245)162(267)224-144(98(19)28-4)174(279)211-117(59-67-138(242)243)159(264)202-106(48-34-39-70-182)150(255)205-111(53-61-130(185)230)155(260)209-115(57-65-136(238)239)157(262)201-107(49-35-40-71-183)151(256)207-114(56-64-135(236)237)156(261)200-108(50-36-41-72-184)152(257)208-116(58-66-137(240)241)158(263)206-113(55-63-134(234)235)148(253)196-99(20)146(251)195-100(21)147(252)213-125(81-131(186)231)169(274)219-126(82-132(187)232)168(273)210-112-54-62-133(233)192-73-42-37-51-109(203-163(268)119(75-90(5)6)215-164(269)120(76-91(7)8)214-160(112)265)154(259)220-128(84-141(248)249)173(278)227-180(24,86-95(15)16)177(282)225-142(145(188)250)96(17)26-2/h30-32,44-45,87,89-100,104-129,142-144,228H,25-29,33-43,46-86,88,181-184H2,1-24H3,(H2,185,230)(H2,186,231)(H2,187,232)(H2,188,250)(H,191,194)(H,192,233)(H,195,251)(H,196,253)(H,197,229)(H,198,254)(H,199,258)(H,200,261)(H,201,262)(H,202,264)(H,203,268)(H,204,271)(H,205,255)(H,206,263)(H,207,256)(H,208,257)(H,209,260)(H,210,273)(H,211,279)(H,212,280)(H,213,252)(H,214,265)(H,215,269)(H,216,275)(H,217,276)(H,218,272)(H,219,274)(H,220,259)(H,221,270)(H,222,281)(H,223,266)(H,224,267)(H,225,282)(H,226,277)(H,227,278)(H,234,235)(H,236,237)(H,238,239)(H,240,241)(H,242,243)(H,244,245)(H,246,247)(H,248,249)(H4,189,190,193)/t96?,97?,98?,99-,100-,104-,105-,106-,107-,108-,109+,110-,111-,112?,113-,114-,115-,116-,117-,118-,119+,120-,121-,122-,123+,124-,125-,126-,127-,128-,129-,142+,143-,144-,179+,180+/m0/s1	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	8.96E+3	n/a	n/a	n/a	n/a	n/a	n/a
Xi'an Jiaotong University Curated by ChEMBL					Assay Description Inhibition of Bcr-Abl (unknown origin) after 1 hr by luminescence assay				Bioorg Med Chem Lett 25: 4164-8 (2015) Article DOI: 10.1016/j.bmcl.2015.08.013 BindingDB Entry DOI: 10.7270/Q20P11T2
					More data for this Ligand-Target Pair
Breakpoint cluster region protein/Tyrosine-protein kinase ABL1 (Homo sapiens (Human))	BDBM50119587 (CHEMBL3618125) Show SMILES COc1ccc(Nc2cc(ncn2)-c2ccc(cc2)C(=O)NCCNC(=O)c2ccccc2Cl)cc1 Show InChI InChI=1S/C27H24ClN5O3/c1-36-21-12-10-20(11-13-21)33-25-16-24(31-17-32-25)18-6-8-19(9-7-18)26(34)29-14-15-30-27(35)22-4-2-3-5-23(22)28/h2-13,16-17H,14-15H2,1H3,(H,29,34)(H,30,35)(H,31,32,33)	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	9.24E+3	n/a	n/a	n/a	n/a	n/a	n/a
Xi'an Jiaotong University Curated by ChEMBL					Assay Description Inhibition of Bcr-Abl (unknown origin) after 1 hr by luminescence assay				Bioorg Med Chem Lett 25: 4164-8 (2015) Article DOI: 10.1016/j.bmcl.2015.08.013 BindingDB Entry DOI: 10.7270/Q20P11T2
					More data for this Ligand-Target Pair
Breakpoint cluster region protein/Tyrosine-protein kinase ABL1 (Homo sapiens (Human))	BDBM50119589 (CHEMBL3618123) Show SMILES COc1ccc(Nc2cc(ncn2)-c2ccc(cc2)C(=O)NCCNC(=O)c2cccc(c2)N(C)C)cc1 Show InChI InChI=1S/C29H30N6O3/c1-35(2)24-6-4-5-22(17-24)29(37)31-16-15-30-28(36)21-9-7-20(8-10-21)26-18-27(33-19-32-26)34-23-11-13-25(38-3)14-12-23/h4-14,17-19H,15-16H2,1-3H3,(H,30,36)(H,31,37)(H,32,33,34)	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	9.25E+3	n/a	n/a	n/a	n/a	n/a	n/a
Xi'an Jiaotong University Curated by ChEMBL					Assay Description Inhibition of Bcr-Abl (unknown origin) after 1 hr by luminescence assay				Bioorg Med Chem Lett 25: 4164-8 (2015) Article DOI: 10.1016/j.bmcl.2015.08.013 BindingDB Entry DOI: 10.7270/Q20P11T2
					More data for this Ligand-Target Pair
Breakpoint cluster region protein/Tyrosine-protein kinase ABL1 (Homo sapiens (Human))	BDBM50119588 (CHEMBL3618124) Show SMILES COc1ccc(Nc2cc(ncn2)-c2ccc(cc2)C(=O)NCCNC(=O)c2cccc(F)c2)cc1 Show InChI InChI=1S/C27H24FN5O3/c1-36-23-11-9-22(10-12-23)33-25-16-24(31-17-32-25)18-5-7-19(8-6-18)26(34)29-13-14-30-27(35)20-3-2-4-21(28)15-20/h2-12,15-17H,13-14H2,1H3,(H,29,34)(H,30,35)(H,31,32,33)	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	1.13E+4	n/a	n/a	n/a	n/a	n/a	n/a
Xi'an Jiaotong University Curated by ChEMBL					Assay Description Inhibition of Bcr-Abl (unknown origin) after 1 hr by luminescence assay				Bioorg Med Chem Lett 25: 4164-8 (2015) Article DOI: 10.1016/j.bmcl.2015.08.013 BindingDB Entry DOI: 10.7270/Q20P11T2
					More data for this Ligand-Target Pair
Breakpoint cluster region protein/Tyrosine-protein kinase ABL1 (Homo sapiens (Human))	BDBM50119591 (CHEMBL3618121) Show SMILES COc1ccc(Nc2cc(ncn2)-c2ccc(cc2)C(=O)NCCNC(=O)c2ccccc2C)cc1 Show InChI InChI=1S/C28H27N5O3/c1-19-5-3-4-6-24(19)28(35)30-16-15-29-27(34)21-9-7-20(8-10-21)25-17-26(32-18-31-25)33-22-11-13-23(36-2)14-12-22/h3-14,17-18H,15-16H2,1-2H3,(H,29,34)(H,30,35)(H,31,32,33)	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	1.46E+4	n/a	n/a	n/a	n/a	n/a	n/a
Xi'an Jiaotong University Curated by ChEMBL					Assay Description Inhibition of Bcr-Abl (unknown origin) after 1 hr by luminescence assay				Bioorg Med Chem Lett 25: 4164-8 (2015) Article DOI: 10.1016/j.bmcl.2015.08.013 BindingDB Entry DOI: 10.7270/Q20P11T2
					More data for this Ligand-Target Pair
Breakpoint cluster region protein/Tyrosine-protein kinase ABL1 (Homo sapiens (Human))	BDBM50119597 (CHEMBL3618207) Show SMILES COc1ccc(Nc2cc(ncn2)-c2ccc(cc2)C(=O)N2CCN(CC2)C(=O)c2ccc(F)c(F)c2)cc1 Show InChI InChI=1S/C185H310N48O56/c1-27-31-48-108(204-153(260)109(49-35-40-71-186)205-157(264)114(54-45-76-199-183(195)196)210-171(278)127(81-97(13)14)228-181(288)184(25,88-98(15)16)232-177(284)129(83-107-90-197-92-200-107)223-172(279)128(82-106-46-33-32-34-47-106)222-176(283)134(91-234)227-170(277)126(80-96(11)12)221-175(282)132(86-145(253)254)202-105(24)236)165(272)229-148(101(20)29-3)180(287)217-122(62-70-144(251)252)166(273)230-149(102(21)30-4)179(286)216-121(61-69-143(249)250)163(270)208-110(50-36-41-72-187)154(261)211-116(56-64-136(191)238)159(266)215-119(59-67-141(245)246)161(268)207-111(51-37-42-73-188)155(262)213-118(58-66-140(243)244)160(267)206-112(52-38-43-74-189)156(263)214-120(60-68-142(247)248)162(269)212-117(57-65-139(241)242)152(259)201-103(22)151(258)203-115(55-63-135(190)237)164(271)224-131(85-138(193)240)174(281)225-130(84-137(192)239)173(280)209-113(53-39-44-75-198-104(23)235)158(265)218-123(77-93(5)6)167(274)219-124(78-94(7)8)168(275)220-125(79-95(9)10)169(276)226-133(87-146(255)256)178(285)233-185(26,89-99(17)18)182(289)231-147(150(194)257)100(19)28-2/h32-34,46-47,90,92-103,108-134,147-149,234H,27-31,35-45,48-89,91,186-189H2,1-26H3,(H2,190,237)(H2,191,238)(H2,192,239)(H2,193,240)(H2,194,257)(H,197,200)(H,198,235)(H,201,259)(H,202,236)(H,203,258)(H,204,260)(H,205,264)(H,206,267)(H,207,268)(H,208,270)(H,209,280)(H,210,278)(H,211,261)(H,212,269)(H,213,262)(H,214,263)(H,215,266)(H,216,286)(H,217,287)(H,218,265)(H,219,274)(H,220,275)(H,221,282)(H,222,283)(H,223,279)(H,224,271)(H,225,281)(H,226,276)(H,227,277)(H,228,288)(H,229,272)(H,230,273)(H,231,289)(H,232,284)(H,233,285)(H,241,242)(H,243,244)(H,245,246)(H,247,248)(H,249,250)(H,251,252)(H,253,254)(H,255,256)(H4,195,196,199)/t100?,101?,102?,103-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128+,129-,130-,131-,132-,133-,134-,147+,148-,149-,184+,185+/m0/s1	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	1.53E+4	n/a	n/a	n/a	n/a	n/a	n/a
Xi'an Jiaotong University Curated by ChEMBL					Assay Description Inhibition of Bcr-Abl (unknown origin) after 1 hr by luminescence assay				Bioorg Med Chem Lett 25: 4164-8 (2015) Article DOI: 10.1016/j.bmcl.2015.08.013 BindingDB Entry DOI: 10.7270/Q20P11T2
					More data for this Ligand-Target Pair
Breakpoint cluster region protein/Tyrosine-protein kinase ABL1 (Homo sapiens (Human))	BDBM50119598 (CHEMBL3618206) Show SMILES COc1ccc(Nc2cc(ncn2)-c2ccc(cc2)C(=O)N2CCN(CC2)C(=O)c2ccc(Cl)cc2Cl)cc1 Show InChI InChI=1S/C178H302N56O46/c1-22-26-44-105(208-161(266)119(58-66-137(242)243)222-168(273)126(80-94(13)14)230-174(279)140(95(15)16)232-163(268)120(59-67-138(244)245)220-156(261)113(52-41-75-200-178(193)194)214-167(272)124(78-92(9)10)227-169(274)125(79-93(11)12)228-170(275)128(83-103-86-196-89-202-103)224-147(252)104(182)81-101-42-29-28-30-43-101)148(253)203-98(19)144(249)206-111(50-39-73-198-176(189)190)149(254)204-99(20)145(250)207-118-57-65-136(241)197-72-38-34-49-110(213-166(271)123(77-91(7)8)226-162(267)117(219-160(118)265)56-64-134(186)239)154(259)217-115(54-62-132(184)237)158(263)211-107(46-31-35-69-179)152(257)209-108(47-32-36-70-180)153(258)218-116(55-63-133(185)238)159(264)216-114(53-61-131(183)236)150(255)205-100(21)146(251)223-127(82-102-85-195-88-201-102)171(276)231-130(87-235)173(278)229-129(84-135(187)240)172(277)215-112(51-40-74-199-177(191)192)155(260)210-109(48-33-37-71-181)157(262)225-122(76-90(5)6)165(270)212-106(45-27-23-2)151(256)221-121(60-68-139(246)247)164(269)234-142(97(18)25-4)175(280)233-141(143(188)248)96(17)24-3/h28-30,42-43,85-86,88-100,104-130,140-142,235H,22-27,31-41,44-84,87,179-182H2,1-21H3,(H2,183,236)(H2,184,237)(H2,185,238)(H2,186,239)(H2,187,240)(H2,188,248)(H,195,201)(H,196,202)(H,197,241)(H,203,253)(H,204,254)(H,205,255)(H,206,249)(H,207,250)(H,208,266)(H,209,257)(H,210,260)(H,211,263)(H,212,270)(H,213,271)(H,214,272)(H,215,277)(H,216,264)(H,217,259)(H,218,258)(H,219,265)(H,220,261)(H,221,256)(H,222,273)(H,223,251)(H,224,252)(H,225,262)(H,226,267)(H,227,274)(H,228,275)(H,229,278)(H,230,279)(H,231,276)(H,232,268)(H,233,280)(H,234,269)(H,242,243)(H,244,245)(H,246,247)(H4,189,190,198)(H4,191,192,199)(H4,193,194,200)/t96?,97?,98-,99-,100-,104+,105-,106-,107-,108-,109-,110+,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123+,124-,125-,126-,127-,128-,129-,130-,140-,141-,142-/m0/s1	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	3.50E+4	n/a	n/a	n/a	n/a	n/a	n/a
Xi'an Jiaotong University Curated by ChEMBL					Assay Description Inhibition of Bcr-Abl (unknown origin) after 1 hr by luminescence assay				Bioorg Med Chem Lett 25: 4164-8 (2015) Article DOI: 10.1016/j.bmcl.2015.08.013 BindingDB Entry DOI: 10.7270/Q20P11T2
					More data for this Ligand-Target Pair
Breakpoint cluster region protein/Tyrosine-protein kinase ABL1 (Homo sapiens (Human))	BDBM50119601 (CHEMBL3618131) Show SMILES COc1ccc(Nc2cc(ncn2)-c2ccc(cc2)C(=O)N2CCN(CC2)C(=O)c2ccc(F)cc2)cc1 Show InChI InChI=1S/C182H305N49O54/c1-25-29-47-106(202-150(257)107(48-33-38-71-183)203-154(261)112(53-43-76-196-179(190)191)209-168(275)125(81-95(11)12)226-177(284)181(23,87-96(13)14)230-173(280)127(83-105-89-194-91-198-105)223-169(276)126(82-104-45-31-30-32-46-104)222-172(279)131(90-232)225-167(274)124(80-94(9)10)221-171(278)129(85-141(249)250)201-103(22)233)163(270)227-144(99(18)27-3)176(283)217-121(62-70-140(247)248)164(271)228-145(100(19)28-4)175(282)216-120(61-69-139(245)246)162(269)206-108(49-34-39-72-184)151(258)210-114(55-63-132(187)234)157(264)214-118(59-67-137(241)242)160(267)205-109(50-35-40-73-185)152(259)212-117(58-66-136(239)240)159(266)204-110(51-36-41-74-186)153(260)213-119(60-68-138(243)244)161(268)211-116(57-65-135(237)238)149(256)200-101(20)147(254)199-102(21)148(255)218-128(84-133(188)235)170(277)215-115-56-64-134(236)195-75-42-37-52-111(208-165(272)122(78-92(5)6)219-156(263)113(207-158(115)265)54-44-77-197-180(192)193)155(262)220-123(79-93(7)8)166(273)224-130(86-142(251)252)174(281)231-182(24,88-97(15)16)178(285)229-143(146(189)253)98(17)26-2/h30-32,45-46,89,91-102,106-131,143-145,232H,25-29,33-44,47-88,90,183-186H2,1-24H3,(H2,187,234)(H2,188,235)(H2,189,253)(H,194,198)(H,195,236)(H,199,254)(H,200,256)(H,201,233)(H,202,257)(H,203,261)(H,204,266)(H,205,267)(H,206,269)(H,207,265)(H,208,272)(H,209,275)(H,210,258)(H,211,268)(H,212,259)(H,213,260)(H,214,264)(H,215,277)(H,216,282)(H,217,283)(H,218,255)(H,219,263)(H,220,262)(H,221,278)(H,222,279)(H,223,276)(H,224,273)(H,225,274)(H,226,284)(H,227,270)(H,228,271)(H,229,285)(H,230,280)(H,231,281)(H,237,238)(H,239,240)(H,241,242)(H,243,244)(H,245,246)(H,247,248)(H,249,250)(H,251,252)(H4,190,191,196)(H4,192,193,197)/t98?,99?,100?,101-,102-,106-,107-,108-,109-,110-,111+,112-,113-,114-,115?,116-,117-,118-,119-,120-,121-,122+,123-,124-,125-,126?,127-,128-,129-,130-,131-,143+,144-,145-,181+,182+/m0/s1	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	3.57E+4	n/a	n/a	n/a	n/a	n/a	n/a
Xi'an Jiaotong University Curated by ChEMBL					Assay Description Inhibition of Bcr-Abl (unknown origin) after 1 hr by luminescence assay				Bioorg Med Chem Lett 25: 4164-8 (2015) Article DOI: 10.1016/j.bmcl.2015.08.013 BindingDB Entry DOI: 10.7270/Q20P11T2
					More data for this Ligand-Target Pair
Breakpoint cluster region protein/Tyrosine-protein kinase ABL1 (Homo sapiens (Human))	BDBM50119599 (CHEMBL3618205) Show SMILES COc1ccc(Nc2cc(ncn2)-c2ccc(cc2)C(=O)N2CCN(CC2)C(=O)c2cccc(F)c2)cc1 Show InChI InChI=1S/C163H272N50O44/c1-21-25-39-95(189-146(243)107(51-59-125(222)223)201-153(250)114(71-85(13)14)209-159(256)128(86(15)16)211-148(245)108(52-60-126(224)225)198-139(236)101(45-36-66-182-163(175)176)193-151(248)112(69-83(9)10)205-154(251)113(70-84(11)12)206-155(252)115(73-92-76-177-79-183-92)202-134(231)94(165)72-91-37-28-27-29-38-91)135(232)185-89(19)132(229)187-99(43-34-64-180-161(171)172)136(233)186-90(20)133(230)188-106(50-58-124(220)221)145(242)197-104(48-56-121(168)217)147(244)204-111(68-82(7)8)152(249)200-105-49-57-123(219)179-63-33-31-42-98(191-142(239)102(46-54-119(166)215)195-143(240)103(196-144(105)241)47-55-120(167)216)141(238)207-116(74-93-77-178-80-184-93)156(253)210-118(78-214)158(255)208-117(75-122(169)218)157(254)194-100(44-35-65-181-162(173)174)138(235)190-97(41-30-32-62-164)140(237)203-110(67-81(5)6)150(247)192-96(40-26-22-2)137(234)199-109(53-61-127(226)227)149(246)213-130(88(18)24-4)160(257)212-129(131(170)228)87(17)23-3/h27-29,37-38,76-77,79-90,94-118,128-130,214H,21-26,30-36,39-75,78,164-165H2,1-20H3,(H2,166,215)(H2,167,216)(H2,168,217)(H2,169,218)(H2,170,228)(H,177,183)(H,178,184)(H,179,219)(H,185,232)(H,186,233)(H,187,229)(H,188,230)(H,189,243)(H,190,235)(H,191,239)(H,192,247)(H,193,248)(H,194,254)(H,195,240)(H,196,241)(H,197,242)(H,198,236)(H,199,234)(H,200,249)(H,201,250)(H,202,231)(H,203,237)(H,204,244)(H,205,251)(H,206,252)(H,207,238)(H,208,255)(H,209,256)(H,210,253)(H,211,245)(H,212,257)(H,213,246)(H,220,221)(H,222,223)(H,224,225)(H,226,227)(H4,171,172,180)(H4,173,174,181)(H4,175,176,182)/t87?,88?,89-,90-,94+,95-,96-,97-,98-,99-,100-,101-,102-,103+,104-,105?,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,128-,129-,130-/m0/s1	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	4.22E+4	n/a	n/a	n/a	n/a	n/a	n/a
Xi'an Jiaotong University Curated by ChEMBL					Assay Description Inhibition of Bcr-Abl (unknown origin) after 1 hr by luminescence assay				Bioorg Med Chem Lett 25: 4164-8 (2015) Article DOI: 10.1016/j.bmcl.2015.08.013 BindingDB Entry DOI: 10.7270/Q20P11T2
					More data for this Ligand-Target Pair
Breakpoint cluster region protein/Tyrosine-protein kinase ABL1 (Homo sapiens (Human))	BDBM50119596 (CHEMBL3618208) Show SMILES COc1ccc(Nc2cc(ncn2)-c2ccc(cc2)C(=O)N2CCN(CC2)C(=O)c2cccc(c2)C(F)(F)F)cc1 Show InChI InChI=1S/C30H26F3N5O3/c1-41-25-11-9-24(10-12-25)36-27-18-26(34-19-35-27)20-5-7-21(8-6-20)28(39)37-13-15-38(16-14-37)29(40)22-3-2-4-23(17-22)30(31,32)33/h2-12,17-19H,13-16H2,1H3,(H,34,35,36)	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	5.19E+4	n/a	n/a	n/a	n/a	n/a	n/a
Xi'an Jiaotong University Curated by ChEMBL					Assay Description Inhibition of Bcr-Abl (unknown origin) after 1 hr by luminescence assay				Bioorg Med Chem Lett 25: 4164-8 (2015) Article DOI: 10.1016/j.bmcl.2015.08.013 BindingDB Entry DOI: 10.7270/Q20P11T2
					More data for this Ligand-Target Pair
Breakpoint cluster region protein/Tyrosine-protein kinase ABL1 (Homo sapiens (Human))	BDBM50119603 (CHEMBL3618130) Show SMILES COc1ccc(Nc2cc(ncn2)-c2ccc(cc2)C(=O)N2CCN(CC2)C(=O)c2ccccc2Cl)cc1 Show InChI InChI=1S/C29H26ClN5O3/c1-38-23-12-10-22(11-13-23)33-27-18-26(31-19-32-27)20-6-8-21(9-7-20)28(36)34-14-16-35(17-15-34)29(37)24-4-2-3-5-25(24)30/h2-13,18-19H,14-17H2,1H3,(H,31,32,33)	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	7.39E+4	n/a	n/a	n/a	n/a	n/a	n/a
Xi'an Jiaotong University Curated by ChEMBL					Assay Description Inhibition of Bcr-Abl (unknown origin) after 1 hr by luminescence assay				Bioorg Med Chem Lett 25: 4164-8 (2015) Article DOI: 10.1016/j.bmcl.2015.08.013 BindingDB Entry DOI: 10.7270/Q20P11T2
					More data for this Ligand-Target Pair
Breakpoint cluster region protein/Tyrosine-protein kinase ABL1 (Homo sapiens (Human))	BDBM50119600 (CHEMBL3618204) Show SMILES COc1ccc(Nc2cc(ncn2)-c2ccc(cc2)C(=O)N2CCN(CC2)C(=O)c2ccc(OC)cc2)cc1 Show InChI InChI=1S/C183H307N51O53/c1-26-30-46-105(204-150(258)107(47-34-38-69-184)206-153(261)110(51-42-73-199-180(193)194)209-168(276)124(79-95(13)14)229-178(286)182(24,86-96(15)16)233-174(282)126(81-104-88-197-90-201-104)225-169(277)125(80-103-44-32-31-33-45-103)224-173(281)131(89-235)228-167(275)123(78-94(11)12)223-172(280)129(84-142(251)252)203-102(23)236)162(270)230-145(99(20)28-3)177(285)218-119(60-68-141(249)250)163(271)231-146(100(21)29-4)176(284)217-118(59-67-140(247)248)161(269)208-108(48-35-39-70-185)151(259)211-113(54-62-133(188)238)157(265)216-116(57-65-138(243)244)159(267)207-109(49-36-40-71-186)152(260)215-117(58-66-139(245)246)160(268)214-115-56-64-137(242)198-72-41-37-50-106(205-155(263)112(53-61-132(187)237)212-156(264)114(213-158(115)266)55-63-134(189)239)149(257)202-101(22)148(256)219-127(82-135(190)240)171(279)226-128(83-136(191)241)170(278)210-111(52-43-74-200-181(195)196)154(262)220-120(75-91(5)6)164(272)221-121(76-92(7)8)165(273)222-122(77-93(9)10)166(274)227-130(85-143(253)254)175(283)234-183(25,87-97(17)18)179(287)232-144(147(192)255)98(19)27-2/h31-33,44-45,88,90-101,105-131,144-146,235H,26-30,34-43,46-87,89,184-186H2,1-25H3,(H2,187,237)(H2,188,238)(H2,189,239)(H2,190,240)(H2,191,241)(H2,192,255)(H,197,201)(H,198,242)(H,202,257)(H,203,236)(H,204,258)(H,205,263)(H,206,261)(H,207,267)(H,208,269)(H,209,276)(H,210,278)(H,211,259)(H,212,264)(H,213,266)(H,214,268)(H,215,260)(H,216,265)(H,217,284)(H,218,285)(H,219,256)(H,220,262)(H,221,272)(H,222,273)(H,223,280)(H,224,281)(H,225,277)(H,226,279)(H,227,274)(H,228,275)(H,229,286)(H,230,270)(H,231,271)(H,232,287)(H,233,282)(H,234,283)(H,243,244)(H,245,246)(H,247,248)(H,249,250)(H,251,252)(H,253,254)(H4,193,194,199)(H4,195,196,200)/t98?,99?,100?,101-,105-,106+,107-,108-,109-,110-,111-,112+,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125+,126-,127-,128-,129-,130-,131-,144-,145-,146-,182+,183+/m0/s1	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+5	n/a	n/a	n/a	n/a	n/a	n/a
Xi'an Jiaotong University Curated by ChEMBL					Assay Description Inhibition of Bcr-Abl (unknown origin) after 1 hr by luminescence assay				Bioorg Med Chem Lett 25: 4164-8 (2015) Article DOI: 10.1016/j.bmcl.2015.08.013 BindingDB Entry DOI: 10.7270/Q20P11T2
					More data for this Ligand-Target Pair
Breakpoint cluster region protein/Tyrosine-protein kinase ABL1 (Homo sapiens (Human))	BDBM50119595 (CHEMBL3618209) Show SMILES COc1ccc(Nc2cc(ncn2)-c2ccc(cc2)C(=O)N2CCN(CC2)C(=O)c2cccc(C)c2)cc1 Show InChI InChI=1S/C183H307N47O56/c1-26-30-47-106(201-151(257)107(48-34-39-70-184)202-155(261)112(53-44-75-196-181(193)194)207-169(275)125(80-96(13)14)225-179(285)182(24,87-97(15)16)229-175(281)127(82-105-89-195-91-197-105)220-170(276)126(81-104-45-32-31-33-46-104)219-174(280)132(90-231)224-168(274)124(79-95(11)12)218-173(279)130(85-143(250)251)199-103(23)232)163(269)226-146(100(20)28-3)178(284)214-120(61-69-142(248)249)164(270)227-147(101(21)29-4)177(283)213-119(60-68-141(246)247)161(267)205-108(49-35-40-71-185)152(258)208-113(54-62-133(189)233)157(263)212-117(58-66-139(242)243)159(265)204-109(50-36-41-72-186)153(259)210-116(57-65-138(240)241)158(264)203-110(51-37-42-73-187)154(260)211-118(59-67-140(244)245)160(266)209-114(55-63-136(236)237)150(256)198-102(22)149(255)200-115(56-64-137(238)239)162(268)221-129(84-135(191)235)172(278)222-128(83-134(190)234)171(277)206-111(52-38-43-74-188)156(262)215-121(76-92(5)6)165(271)216-122(77-93(7)8)166(272)217-123(78-94(9)10)167(273)223-131(86-144(252)253)176(282)230-183(25,88-98(17)18)180(286)228-145(148(192)254)99(19)27-2/h31-33,45-46,89,91-102,106-132,145-147,231H,26-30,34-44,47-88,90,184-188H2,1-25H3,(H2,189,233)(H2,190,234)(H2,191,235)(H2,192,254)(H,195,197)(H,198,256)(H,199,232)(H,200,255)(H,201,257)(H,202,261)(H,203,264)(H,204,265)(H,205,267)(H,206,277)(H,207,275)(H,208,258)(H,209,266)(H,210,259)(H,211,260)(H,212,263)(H,213,283)(H,214,284)(H,215,262)(H,216,271)(H,217,272)(H,218,279)(H,219,280)(H,220,276)(H,221,268)(H,222,278)(H,223,273)(H,224,274)(H,225,285)(H,226,269)(H,227,270)(H,228,286)(H,229,281)(H,230,282)(H,236,237)(H,238,239)(H,240,241)(H,242,243)(H,244,245)(H,246,247)(H,248,249)(H,250,251)(H,252,253)(H4,193,194,196)/t99?,100?,101?,102-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126+,127-,128-,129-,130-,131-,132-,145+,146-,147-,182+,183+/m0/s1	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+5	n/a	n/a	n/a	n/a	n/a	n/a
Xi'an Jiaotong University Curated by ChEMBL					Assay Description Inhibition of Bcr-Abl (unknown origin) after 1 hr by luminescence assay				Bioorg Med Chem Lett 25: 4164-8 (2015) Article DOI: 10.1016/j.bmcl.2015.08.013 BindingDB Entry DOI: 10.7270/Q20P11T2
					More data for this Ligand-Target Pair
Breakpoint cluster region protein/Tyrosine-protein kinase ABL1 (Homo sapiens (Human))	BDBM50119590 (CHEMBL3618122) Show SMILES COc1ccc(Nc2cc(ncn2)-c2ccc(cc2)C(=O)NCCNC(=O)c2ccc(cc2)C(C)(C)C)cc1 Show InChI InChI=1S/C31H33N5O3/c1-31(2,3)24-11-9-23(10-12-24)30(38)33-18-17-32-29(37)22-7-5-21(6-8-22)27-19-28(35-20-34-27)36-25-13-15-26(39-4)16-14-25/h5-16,19-20H,17-18H2,1-4H3,(H,32,37)(H,33,38)(H,34,35,36)	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+5	n/a	n/a	n/a	n/a	n/a	n/a
Xi'an Jiaotong University Curated by ChEMBL					Assay Description Inhibition of Bcr-Abl (unknown origin) after 1 hr by luminescence assay				Bioorg Med Chem Lett 25: 4164-8 (2015) Article DOI: 10.1016/j.bmcl.2015.08.013 BindingDB Entry DOI: 10.7270/Q20P11T2
					More data for this Ligand-Target Pair
Breakpoint cluster region protein/Tyrosine-protein kinase ABL1 (Homo sapiens (Human))	BDBM50119594 (CHEMBL3618210) Show SMILES COc1ccc(Nc2cc(ncn2)-c2ccc(cc2)C(=O)N2CCN(CC2)C(=O)c2cccc(c2)N(C)C)cc1 Show InChI InChI=1S/C170H286N44O50/c1-24-28-45-100(188-141(238)101(46-32-37-68-171)189-145(242)106(51-42-73-183-168(180)181)194-158(255)118(77-90(11)12)209-166(263)169(22,83-91(13)14)213-162(259)120(79-99-85-182-86-184-99)205-159(256)119(186-97(21)215)78-98-43-30-29-31-44-98)153(250)210-136(94(18)26-3)165(262)201-114(59-67-133(231)232)154(251)211-137(95(19)27-4)164(261)200-113(58-66-132(229)230)151(248)192-102(47-33-38-69-172)142(239)195-107(52-60-124(176)216)147(244)199-111(56-64-130(225)226)149(246)191-103(48-34-39-70-173)143(240)197-110(55-63-129(223)224)148(245)190-104(49-35-40-71-174)144(241)198-112(57-65-131(227)228)150(247)196-108(53-61-127(219)220)140(237)185-96(20)139(236)187-109(54-62-128(221)222)152(249)206-122(81-126(178)218)161(258)207-121(80-125(177)217)160(257)193-105(50-36-41-72-175)146(243)202-115(74-87(5)6)155(252)203-116(75-88(7)8)156(253)204-117(76-89(9)10)157(254)208-123(82-134(233)234)163(260)214-170(23,84-92(15)16)167(264)212-135(138(179)235)93(17)25-2/h29-31,43-44,85-96,100-123,135-137H,24-28,32-42,45-84,171-175H2,1-23H3,(H2,176,216)(H2,177,217)(H2,178,218)(H2,179,235)(H,182,184)(H,185,237)(H,186,215)(H,187,236)(H,188,238)(H,189,242)(H,190,245)(H,191,246)(H,192,248)(H,193,257)(H,194,255)(H,195,239)(H,196,247)(H,197,240)(H,198,241)(H,199,244)(H,200,261)(H,201,262)(H,202,243)(H,203,252)(H,204,253)(H,205,256)(H,206,249)(H,207,258)(H,208,254)(H,209,263)(H,210,250)(H,211,251)(H,212,264)(H,213,259)(H,214,260)(H,219,220)(H,221,222)(H,223,224)(H,225,226)(H,227,228)(H,229,230)(H,231,232)(H,233,234)(H4,180,181,183)/t93?,94?,95?,96-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119?,120-,121-,122-,123-,135+,136-,137-,169+,170+/m0/s1	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+5	n/a	n/a	n/a	n/a	n/a	n/a
Xi'an Jiaotong University Curated by ChEMBL					Assay Description Inhibition of Bcr-Abl (unknown origin) after 1 hr by luminescence assay				Bioorg Med Chem Lett 25: 4164-8 (2015) Article DOI: 10.1016/j.bmcl.2015.08.013 BindingDB Entry DOI: 10.7270/Q20P11T2
					More data for this Ligand-Target Pair