Compile Data Set for Download or QSAR

Found 5 hits Enz. Inhib. hit(s) with all data for assayid = 1 entry = 50001804   

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))	BDBM50369714 (CHEMBL4159122) Show SMILES CC(C)Oc1cc(C2CCN(CC(=O)NCCOCCOCCOCCOCCOCCNc3cccc4C(=O)N(C5CCC(=O)N(C)C5=O)C(=O)c34)CC2)c(C)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1 Show InChI InChI=1S/C56H74ClN9O13S/c1-36(2)79-47-33-41(38(5)32-45(47)62-56-60-34-42(57)52(63-56)61-43-11-7-8-13-48(43)80(72,73)37(3)4)39-16-20-65(21-17-39)35-49(67)59-19-23-75-25-27-77-29-31-78-30-28-76-26-24-74-22-18-58-44-12-9-10-40-51(44)55(71)66(53(40)69)46-14-15-50(68)64(6)54(46)70/h7-13,32-34,36-37,39,46,58H,14-31,35H2,1-6H3,(H,59,67)(H2,60,61,62,63)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	54	n/a	n/a	n/a	n/a	n/a
Icahn School of Medicine at Mount Sinai Curated by ChEMBL					Assay Description Binding affinity to wild-type human partial length ALK (I1088 to E1409 residues) expressed in mammalian expression system by KINOMEscan assay				Eur J Med Chem 151: 304-314 (2018) Article DOI: 10.1016/j.ejmech.2018.03.071 BindingDB Entry DOI: 10.7270/Q2PG1V9D
					More data for this Ligand-Target Pair
ALK tyrosine kinase receptor (Homo sapiens (Human))	BDBM50369715 (CHEMBL4161454) Show SMILES CC(C)Oc1cc(C2CCN(CC(=O)NCCNc3cccc4C(=O)N(C5CCC(=O)NC5=O)C(=O)c34)CC2)c(C)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1 Show InChI InChI=1S/C45H52ClN9O8S/c1-25(2)63-36-22-30(27(5)21-34(36)51-45-49-23-31(46)41(53-45)50-32-10-6-7-12-37(32)64(61,62)26(3)4)28-15-19-54(20-16-28)24-39(57)48-18-17-47-33-11-8-9-29-40(33)44(60)55(43(29)59)35-13-14-38(56)52-42(35)58/h6-12,21-23,25-26,28,35,47H,13-20,24H2,1-5H3,(H,48,57)(H,52,56,58)(H2,49,50,51,53)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	19	n/a	n/a	n/a	n/a	n/a
Icahn School of Medicine at Mount Sinai Curated by ChEMBL					Assay Description Binding affinity to wild-type human partial length ALK (I1088 to E1409 residues) expressed in mammalian expression system by KINOMEscan assay				Eur J Med Chem 151: 304-314 (2018) Article DOI: 10.1016/j.ejmech.2018.03.071 BindingDB Entry DOI: 10.7270/Q2PG1V9D
					More data for this Ligand-Target Pair
ALK tyrosine kinase receptor (Homo sapiens (Human))	BDBM50436850 (CERITINIB | CHEMBL2403108 | LDK378 | US10053458, C...) Show SMILES CC(C)Oc1cc(C2CCNCC2)c(C)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1 Show InChI InChI=1S/C28H36ClN5O3S/c1-17(2)37-25-15-21(20-10-12-30-13-11-20)19(5)14-24(25)33-28-31-16-22(29)27(34-28)32-23-8-6-7-9-26(23)38(35,36)18(3)4/h6-9,14-18,20,30H,10-13H2,1-5H3,(H2,31,32,33,34)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	n/a	1.30	n/a	n/a	n/a	n/a	n/a
Icahn School of Medicine at Mount Sinai Curated by ChEMBL					Assay Description Binding affinity to wild-type human partial length ALK (I1088 to E1409 residues) expressed in mammalian expression system by KINOMEscan assay				Eur J Med Chem 151: 304-314 (2018) Article DOI: 10.1016/j.ejmech.2018.03.071 BindingDB Entry DOI: 10.7270/Q2PG1V9D
					More data for this Ligand-Target Pair				3D Structure (crystal)
ALK tyrosine kinase receptor (Homo sapiens (Human))	BDBM50369717 (CHEMBL4169769) Show SMILES CC(C)Oc1cc(C2CCN(CC(=O)NCCNc3cccc4C(=O)N(C5CCC(=O)N(C)C5=O)C(=O)c34)CC2)c(C)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1 Show InChI InChI=1S/C46H54ClN9O8S/c1-26(2)64-37-23-31(28(5)22-35(37)52-46-50-24-32(47)42(53-46)51-33-11-7-8-13-38(33)65(62,63)27(3)4)29-16-20-55(21-17-29)25-39(57)49-19-18-48-34-12-9-10-30-41(34)45(61)56(43(30)59)36-14-15-40(58)54(6)44(36)60/h7-13,22-24,26-27,29,36,48H,14-21,25H2,1-6H3,(H,49,57)(H2,50,51,52,53)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	78	n/a	n/a	n/a	n/a	n/a
Icahn School of Medicine at Mount Sinai Curated by ChEMBL					Assay Description Binding affinity to wild-type human partial length ALK (I1088 to E1409 residues) expressed in mammalian expression system by KINOMEscan assay				Eur J Med Chem 151: 304-314 (2018) Article DOI: 10.1016/j.ejmech.2018.03.071 BindingDB Entry DOI: 10.7270/Q2PG1V9D
					More data for this Ligand-Target Pair
ALK tyrosine kinase receptor (Homo sapiens (Human))	BDBM50369716 (CHEMBL4165519) Show SMILES CC(C)Oc1cc(C2CCN(CC(=O)NCCOCCOCCOCCOCCOCCNc3cccc4C(=O)N(C5CCC(=O)NC5=O)C(=O)c34)CC2)c(C)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1 Show InChI InChI=1S/C55H72ClN9O13S/c1-35(2)78-46-32-40(37(5)31-44(46)61-55-59-33-41(56)51(63-55)60-42-10-6-7-12-47(42)79(71,72)36(3)4)38-15-19-64(20-16-38)34-49(67)58-18-22-74-24-26-76-28-30-77-29-27-75-25-23-73-21-17-57-43-11-8-9-39-50(43)54(70)65(53(39)69)45-13-14-48(66)62-52(45)68/h6-12,31-33,35-36,38,45,57H,13-30,34H2,1-5H3,(H,58,67)(H,62,66,68)(H2,59,60,61,63)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	37	n/a	n/a	n/a	n/a	n/a
Icahn School of Medicine at Mount Sinai Curated by ChEMBL					Assay Description Binding affinity to wild-type human partial length ALK (I1088 to E1409 residues) expressed in mammalian expression system by KINOMEscan assay				Eur J Med Chem 151: 304-314 (2018) Article DOI: 10.1016/j.ejmech.2018.03.071 BindingDB Entry DOI: 10.7270/Q2PG1V9D
					More data for this Ligand-Target Pair