Compile Data Set for Download or QSAR

Found 6 hits Enz. Inhib. hit(s) with all data for entry = 7167   

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
ALK tyrosine kinase receptor (Homo sapiens (Human))	BDBM50432894 (CHEMBL2376648 | US9126947, 1) Show SMILES C[C@@H](Oc1cc(nnc1N)C(=O)Nc1ccc(cc1)C(=O)N1CCN(C)CC1)c1c(Cl)ccc(F)c1Cl |r| Show InChI InChI=1S/C25H25Cl2FN6O3/c1-14(21-17(26)7-8-18(28)22(21)27)37-20-13-19(31-32-23(20)29)24(35)30-16-5-3-15(4-6-16)25(36)34-11-9-33(2)10-12-34/h3-8,13-14H,9-12H2,1-2H3,(H2,29,32)(H,30,35)/t14-/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	US Patent	n/a	n/a	<1	n/a	n/a	n/a	n/a	n/a	32
Xcovery Holding Company LLC US Patent					Assay Description Assays were performed as described in Fabian et al. (2005) Nature Biotechnology, vol. 23, p. 329 and in Karaman et al. (2008) Nature Biotechnology, v...				US Patent US9126947 (2015) BindingDB Entry DOI: 10.7270/Q2T152DH
					More data for this Ligand-Target Pair
ALK tyrosine kinase receptor (Homo sapiens (Human))	BDBM179293 (US9126947, 13) Show SMILES C[C@@H](Oc1cc(nnc1N)C(=O)Nc1ccc(cc1)C(=O)N1CCN2CCCC2C1)c1c(Cl)ccc(F)c1Cl |r| Show InChI InChI=1S/C27H27Cl2FN6O3/c1-15(23-19(28)8-9-20(30)24(23)29)39-22-13-21(33-34-25(22)31)26(37)32-17-6-4-16(5-7-17)27(38)36-12-11-35-10-2-3-18(35)14-36/h4-9,13,15,18H,2-3,10-12,14H2,1H3,(H2,31,34)(H,32,37)/t15-,18?/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	<1	n/a	n/a	n/a	n/a	n/a	32
Xcovery Holding Company LLC US Patent					Assay Description Assays were performed as described in Fabian et al. (2005) Nature Biotechnology, vol. 23, p. 329 and in Karaman et al. (2008) Nature Biotechnology, v...				US Patent US9126947 (2015) BindingDB Entry DOI: 10.7270/Q2T152DH
					More data for this Ligand-Target Pair
ALK tyrosine kinase receptor (Homo sapiens (Human))	BDBM179297 (US9126947, 18) Show SMILES C[C@@H](Oc1cc(nnc1N)C(=O)Nc1ccc(cc1)C(=O)N1C[C@H](C)N[C@H](C)C1)c1c(Cl)ccc(F)c1Cl |r| Show InChI InChI=1S/C26H27Cl2FN6O3/c1-13-11-35(12-14(2)31-13)26(37)16-4-6-17(7-5-16)32-25(36)20-10-21(24(30)34-33-20)38-15(3)22-18(27)8-9-19(29)23(22)28/h4-10,13-15,31H,11-12H2,1-3H3,(H2,30,34)(H,32,36)/t13-,14+,15-/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem Similars	US Patent	n/a	n/a	<1	n/a	n/a	n/a	n/a	n/a	32
Xcovery Holding Company LLC US Patent					Assay Description Assays were performed as described in Fabian et al. (2005) Nature Biotechnology, vol. 23, p. 329 and in Karaman et al. (2008) Nature Biotechnology, v...				US Patent US9126947 (2015) BindingDB Entry DOI: 10.7270/Q2T152DH
					More data for this Ligand-Target Pair
ALK tyrosine kinase receptor (Homo sapiens (Human))	BDBM179295 (US9126947, 16) Show SMILES C[C@@H](Oc1cc(nnc1N)C(=O)Nc1ccc(cc1)C(=O)N1CCCNCC1)c1c(Cl)ccc(F)c1Cl |r| Show InChI InChI=1S/C25H25Cl2FN6O3/c1-14(21-17(26)7-8-18(28)22(21)27)37-20-13-19(32-33-23(20)29)24(35)31-16-5-3-15(4-6-16)25(36)34-11-2-9-30-10-12-34/h3-8,13-14,30H,2,9-12H2,1H3,(H2,29,33)(H,31,35)/t14-/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	<1	n/a	n/a	n/a	n/a	n/a	32
Xcovery Holding Company LLC US Patent					Assay Description Assays were performed as described in Fabian et al. (2005) Nature Biotechnology, vol. 23, p. 329 and in Karaman et al. (2008) Nature Biotechnology, v...				US Patent US9126947 (2015) BindingDB Entry DOI: 10.7270/Q2T152DH
					More data for this Ligand-Target Pair
ALK tyrosine kinase receptor (Homo sapiens (Human))	BDBM179296 (US9126947, 17) Show SMILES C[C@@H](Oc1cc(nnc1N)C(=O)Nc1ccc(cc1)C(=O)N1CCNC(C)(C)C1)c1c(Cl)ccc(F)c1Cl |r| Show InChI InChI=1S/C26H27Cl2FN6O3/c1-14(21-17(27)8-9-18(29)22(21)28)38-20-12-19(33-34-23(20)30)24(36)32-16-6-4-15(5-7-16)25(37)35-11-10-31-26(2,3)13-35/h4-9,12,14,31H,10-11,13H2,1-3H3,(H2,30,34)(H,32,36)/t14-/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	<1	n/a	n/a	n/a	n/a	n/a	32
Xcovery Holding Company LLC US Patent					Assay Description Assays were performed as described in Fabian et al. (2005) Nature Biotechnology, vol. 23, p. 329 and in Karaman et al. (2008) Nature Biotechnology, v...				US Patent US9126947 (2015) BindingDB Entry DOI: 10.7270/Q2T152DH
					More data for this Ligand-Target Pair
ALK tyrosine kinase receptor (Homo sapiens (Human))	BDBM179294 (US9126947, 15) Show SMILES C[C@@H](Oc1cc(nnc1N)C(=O)Nc1ccc(cc1)C(=O)N1CCCN(C)CC1)c1c(Cl)ccc(F)c1Cl |r| Show InChI InChI=1S/C26H27Cl2FN6O3/c1-15(22-18(27)8-9-19(29)23(22)28)38-21-14-20(32-33-24(21)30)25(36)31-17-6-4-16(5-7-17)26(37)35-11-3-10-34(2)12-13-35/h4-9,14-15H,3,10-13H2,1-2H3,(H2,30,33)(H,31,36)/t15-/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	<1	n/a	n/a	n/a	n/a	n/a	32
Xcovery Holding Company LLC US Patent					Assay Description Assays were performed as described in Fabian et al. (2005) Nature Biotechnology, vol. 23, p. 329 and in Karaman et al. (2008) Nature Biotechnology, v...				US Patent US9126947 (2015) BindingDB Entry DOI: 10.7270/Q2T152DH
					More data for this Ligand-Target Pair