Compile Data Set for Download or QSAR

Found 6 hits Enz. Inhib. hit(s) with all data for assayid = 1 entry = 50047063   

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
Serine/threonine-protein kinase B-raf (Homo sapiens (Human))	BDBM50396483 (PLX-4032 | RG 7204 | Ro 5185426 | US10570155, Vemu...) Show SMILES CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(cc23)-c2ccc(Cl)cc2)c1F Show InChI InChI=1S/C23H18ClF2N3O3S/c1-2-9-33(31,32)29-19-8-7-18(25)20(21(19)26)22(30)17-12-28-23-16(17)10-14(11-27-23)13-3-5-15(24)6-4-13/h3-8,10-12,29H,2,9H2,1H3,(H,27,28)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase DrugBank MCE PC cid PC sid PDB UniChem Similars	DrugBank PDB Article PubMed	n/a	n/a	1.14E+3	n/a	n/a	n/a	n/a	n/a	n/a
Semmelweis University Curated by ChEMBL					Assay Description Inhibition of wild-type B-Raf (unknown origin) using MEK1 K97M as substrate preincubated for 90 mins followed by substrate addition measured after 1 ...				Eur J Med Chem 108: 623-43 (2016) Article DOI: 10.1016/j.ejmech.2015.12.001 BindingDB Entry DOI: 10.7270/Q2Z60QX5
					More data for this Ligand-Target Pair				3D Structure (crystal)
Serine/threonine-protein kinase B-raf (Homo sapiens (Human))	BDBM50146588 (CHEMBL3764145) Show SMILES Fc1ccc(NC(=O)Nc2cccc(c2)-c2cnc3c(NC(=O)c4cc(Cl)cc(Cl)c4)nccn23)c(F)c1 Show InChI InChI=1S/C26H16Cl2F2N6O2/c27-16-8-15(9-17(28)11-16)25(37)35-23-24-32-13-22(36(24)7-6-31-23)14-2-1-3-19(10-14)33-26(38)34-21-5-4-18(29)12-20(21)30/h1-13H,(H,31,35,37)(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	>1.25E+4	n/a	n/a	n/a	n/a	n/a	n/a
Semmelweis University Curated by ChEMBL					Assay Description Inhibition of wild-type B-Raf (unknown origin) using MEK1 K97M as substrate preincubated for 90 mins followed by substrate addition measured after 1 ...				Eur J Med Chem 108: 623-43 (2016) Article DOI: 10.1016/j.ejmech.2015.12.001 BindingDB Entry DOI: 10.7270/Q2Z60QX5
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase B-raf (Homo sapiens (Human))	BDBM50146590 (CHEMBL3765068) Show SMILES FC(F)(F)c1cc(cc(c1)C(F)(F)F)C(=O)Nc1nccn2c(cnc12)-c1cccc(NC(=O)Nc2ccc(Cl)c(c2)C(F)(F)F)c1 Show InChI InChI=1S/C29H16ClF9N6O2/c30-21-5-4-19(12-20(21)29(37,38)39)43-26(47)42-18-3-1-2-14(10-18)22-13-41-24-23(40-6-7-45(22)24)44-25(46)15-8-16(27(31,32)33)11-17(9-15)28(34,35)36/h1-13H,(H,40,44,46)(H2,42,43,47)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	>1.25E+4	n/a	n/a	n/a	n/a	n/a	n/a
Semmelweis University Curated by ChEMBL					Assay Description Inhibition of wild-type B-Raf (unknown origin) using MEK1 K97M as substrate preincubated for 90 mins followed by substrate addition measured after 1 ...				Eur J Med Chem 108: 623-43 (2016) Article DOI: 10.1016/j.ejmech.2015.12.001 BindingDB Entry DOI: 10.7270/Q2Z60QX5
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase B-raf (Homo sapiens (Human))	BDBM50146591 (CHEMBL3763692) Show SMILES Fc1ccc(cc1C(F)(F)F)C(=O)Nc1nccn2c(cnc12)-c1cccc(NC(=O)Nc2ccc(Cl)c(c2)C(F)(F)F)c1 Show InChI InChI=1S/C28H16ClF7N6O2/c29-20-6-5-17(12-18(20)27(31,32)33)40-26(44)39-16-3-1-2-14(10-16)22-13-38-24-23(37-8-9-42(22)24)41-25(43)15-4-7-21(30)19(11-15)28(34,35)36/h1-13H,(H,37,41,43)(H2,39,40,44)	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	>1.25E+4	n/a	n/a	n/a	n/a	n/a	n/a
Semmelweis University Curated by ChEMBL					Assay Description Inhibition of wild-type B-Raf (unknown origin) using MEK1 K97M as substrate preincubated for 90 mins followed by substrate addition measured after 1 ...				Eur J Med Chem 108: 623-43 (2016) Article DOI: 10.1016/j.ejmech.2015.12.001 BindingDB Entry DOI: 10.7270/Q2Z60QX5
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase B-raf (Homo sapiens (Human))	BDBM50146587 (CHEMBL3764571) Show SMILES FC(F)(F)c1cc(ccc1Cl)C(=O)Nc1cccc(c1)-c1cnc2c(NC(=O)c3cc(Cl)cc(Cl)c3)nccn12 Show InChI InChI=1S/C27H15Cl3F3N5O2/c28-17-8-16(9-18(29)12-17)26(40)37-23-24-35-13-22(38(24)7-6-34-23)14-2-1-3-19(10-14)36-25(39)15-4-5-21(30)20(11-15)27(31,32)33/h1-13H,(H,36,39)(H,34,37,40)	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	>1.25E+4	n/a	n/a	n/a	n/a	n/a	n/a
Semmelweis University Curated by ChEMBL					Assay Description Inhibition of wild-type B-Raf (unknown origin) using MEK1 K97M as substrate preincubated for 90 mins followed by substrate addition measured after 1 ...				Eur J Med Chem 108: 623-43 (2016) Article DOI: 10.1016/j.ejmech.2015.12.001 BindingDB Entry DOI: 10.7270/Q2Z60QX5
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase B-raf (Homo sapiens (Human))	BDBM50146589 (CHEMBL3765683) Show SMILES FC(F)(F)c1cc(NC(=O)Nc2cccc(c2)-c2cnc3c(NC(=O)c4cc(Cl)cc(Cl)c4)nccn23)ccc1Cl Show InChI InChI=1S/C27H16Cl3F3N6O2/c28-16-8-15(9-17(29)11-16)25(40)38-23-24-35-13-22(39(24)7-6-34-23)14-2-1-3-18(10-14)36-26(41)37-19-4-5-21(30)20(12-19)27(31,32)33/h1-13H,(H,34,38,40)(H2,36,37,41)	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	>1.25E+4	n/a	n/a	n/a	n/a	n/a	n/a
Semmelweis University Curated by ChEMBL					Assay Description Inhibition of wild-type B-Raf (unknown origin) using MEK1 K97M as substrate preincubated for 90 mins followed by substrate addition measured after 1 ...				Eur J Med Chem 108: 623-43 (2016) Article DOI: 10.1016/j.ejmech.2015.12.001 BindingDB Entry DOI: 10.7270/Q2Z60QX5
					More data for this Ligand-Target Pair