BDBM221685 US10568884, Cpd 6::US9314464, 6::US9593100, Compound 6

SMILES: COC(=O)N[C@@H](C)CNc1nccc(n1)-c1cn(nc1-c1c(F)ccc(NS(C)(=O)=O)c1F)C(C)C

InChI Key: InChIKey=MKCVFAPLFKXTKT-ZDUSSCGKSA-N

Data: 4 IC50

Find this compound or compounds like it in BindingDB or PDB:

Substructure Similarity at least:  must be >=0.5 Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 4 hits for monomerid = 221685   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/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))	BDBM221685 (US10568884, Cpd 6 | US9314464, 6 | US9593100, Comp...) Show SMILES COC(=O)N[C@@H](C)CNc1nccc(n1)-c1cn(nc1-c1c(F)ccc(NS(C)(=O)=O)c1F)C(C)C |r,wD:5.5,(-7.74,6.48,;-6.41,5.71,;-5.08,6.48,;-5.08,8.02,;-3.74,5.71,;-3.74,4.17,;-5.08,3.4,;-2.41,3.4,;-2.41,1.86,;-1.08,1.09,;.26,1.86,;1.59,1.09,;1.59,-.45,;.26,-1.22,;-1.08,-.45,;.26,-2.76,;-.99,-3.66,;-.51,-5.13,;1.03,-5.13,;1.5,-3.66,;2.99,-3.27,;3.39,-1.78,;2.3,-.69,;4.88,-1.38,;5.97,-2.47,;5.57,-3.96,;6.66,-5.05,;6.26,-6.53,;5.86,-8.02,;4.77,-6.13,;7.74,-6.93,;4.08,-4.36,;3.68,-5.84,;-1.28,-6.46,;-.51,-7.8,;-2.82,-6.46,)| Show InChI InChI=1S/C22H27F2N7O4S/c1-12(2)31-11-14(16-8-9-25-21(28-16)26-10-13(3)27-22(32)35-4)20(29-31)18-15(23)6-7-17(19(18)24)30-36(5,33)34/h6-9,11-13,30H,10H2,1-5H3,(H,27,32)(H,25,26,28)/t13-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	3.90	n/a	n/a	n/a	n/a	7.5	25
Novartis AG US Patent					Assay Description B-Raf (V600E; 4 μM) and biotinylated Mek (kinase dead; 10 nM) were combined at 2× final concentrations in assay buffer (50 mM Tris, pH 7.5, ...				US Patent US9314464 (2016) BindingDB Entry DOI: 10.7270/Q2J67FS0
					More data for this Ligand-Target Pair
B-RAF V600E (Homo sapiens (Human))	BDBM221685 (US10568884, Cpd 6 | US9314464, 6 | US9593100, Comp...) Show SMILES COC(=O)N[C@@H](C)CNc1nccc(n1)-c1cn(nc1-c1c(F)ccc(NS(C)(=O)=O)c1F)C(C)C |r,wD:5.5,(-7.74,6.48,;-6.41,5.71,;-5.08,6.48,;-5.08,8.02,;-3.74,5.71,;-3.74,4.17,;-5.08,3.4,;-2.41,3.4,;-2.41,1.86,;-1.08,1.09,;.26,1.86,;1.59,1.09,;1.59,-.45,;.26,-1.22,;-1.08,-.45,;.26,-2.76,;-.99,-3.66,;-.51,-5.13,;1.03,-5.13,;1.5,-3.66,;2.99,-3.27,;3.39,-1.78,;2.3,-.69,;4.88,-1.38,;5.97,-2.47,;5.57,-3.96,;6.66,-5.05,;6.26,-6.53,;5.86,-8.02,;4.77,-6.13,;7.74,-6.93,;4.08,-4.36,;3.68,-5.84,;-1.28,-6.46,;-.51,-7.8,;-2.82,-6.46,)| Show InChI InChI=1S/C22H27F2N7O4S/c1-12(2)31-11-14(16-8-9-25-21(28-16)26-10-13(3)27-22(32)35-4)20(29-31)18-15(23)6-7-17(19(18)24)30-36(5,33)34/h6-9,11-13,30H,10H2,1-5H3,(H,27,32)(H,25,26,28)/t13-/m0/s1	PDB GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	3.90	n/a	n/a	n/a	n/a	n/a	n/a
Array BioPharma Inc. US Patent					Assay Description The B-Raf kinase activity reaction was started by the addition of 10 μl piper well of 2×ATP (10 μM) diluted in assay buffer. After 3 hours,...				US Patent US10568884 (2020) BindingDB Entry DOI: 10.7270/Q2XK8HZN
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase B-raf (Homo sapiens (Human))	BDBM221685 (US10568884, Cpd 6 | US9314464, 6 | US9593100, Comp...) Show SMILES COC(=O)N[C@@H](C)CNc1nccc(n1)-c1cn(nc1-c1c(F)ccc(NS(C)(=O)=O)c1F)C(C)C |r,wD:5.5,(-7.74,6.48,;-6.41,5.71,;-5.08,6.48,;-5.08,8.02,;-3.74,5.71,;-3.74,4.17,;-5.08,3.4,;-2.41,3.4,;-2.41,1.86,;-1.08,1.09,;.26,1.86,;1.59,1.09,;1.59,-.45,;.26,-1.22,;-1.08,-.45,;.26,-2.76,;-.99,-3.66,;-.51,-5.13,;1.03,-5.13,;1.5,-3.66,;2.99,-3.27,;3.39,-1.78,;2.3,-.69,;4.88,-1.38,;5.97,-2.47,;5.57,-3.96,;6.66,-5.05,;6.26,-6.53,;5.86,-8.02,;4.77,-6.13,;7.74,-6.93,;4.08,-4.36,;3.68,-5.84,;-1.28,-6.46,;-.51,-7.8,;-2.82,-6.46,)| Show InChI InChI=1S/C22H27F2N7O4S/c1-12(2)31-11-14(16-8-9-25-21(28-16)26-10-13(3)27-22(32)35-4)20(29-31)18-15(23)6-7-17(19(18)24)30-36(5,33)34/h6-9,11-13,30H,10H2,1-5H3,(H,27,32)(H,25,26,28)/t13-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	3.90	n/a	n/a	n/a	n/a	n/a	n/a
Array BioPharma, Inc. US Patent					Assay Description B-Raf (V600E; 4 pM) and biotinylated Mek (kinase dead; 10 nM) were combined at 2× final concentrations in assay buffer (50 mM Tris, pH 7.5, 15 mM MgC...				US Patent US9593099 (2017) BindingDB Entry DOI: 10.7270/Q2BV7JPK
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase B-raf (Homo sapiens (Human))	BDBM221685 (US10568884, Cpd 6 | US9314464, 6 | US9593100, Comp...) Show SMILES COC(=O)N[C@@H](C)CNc1nccc(n1)-c1cn(nc1-c1c(F)ccc(NS(C)(=O)=O)c1F)C(C)C |r,wD:5.5,(-7.74,6.48,;-6.41,5.71,;-5.08,6.48,;-5.08,8.02,;-3.74,5.71,;-3.74,4.17,;-5.08,3.4,;-2.41,3.4,;-2.41,1.86,;-1.08,1.09,;.26,1.86,;1.59,1.09,;1.59,-.45,;.26,-1.22,;-1.08,-.45,;.26,-2.76,;-.99,-3.66,;-.51,-5.13,;1.03,-5.13,;1.5,-3.66,;2.99,-3.27,;3.39,-1.78,;2.3,-.69,;4.88,-1.38,;5.97,-2.47,;5.57,-3.96,;6.66,-5.05,;6.26,-6.53,;5.86,-8.02,;4.77,-6.13,;7.74,-6.93,;4.08,-4.36,;3.68,-5.84,;-1.28,-6.46,;-.51,-7.8,;-2.82,-6.46,)| Show InChI InChI=1S/C22H27F2N7O4S/c1-12(2)31-11-14(16-8-9-25-21(28-16)26-10-13(3)27-22(32)35-4)20(29-31)18-15(23)6-7-17(19(18)24)30-36(5,33)34/h6-9,11-13,30H,10H2,1-5H3,(H,27,32)(H,25,26,28)/t13-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	3.90	n/a	n/a	n/a	n/a	n/a	n/a
Array BioPharma, Inc. US Patent					Assay Description B-Raf (V600E; 4 pM) and biotinylated Mek (kinase dead; 10 nM) were combined at 2× final concentrations in assay buffer (50 mM Tris, pH 7.5, 15 mM MgC...				US Patent US9593100 (2017) BindingDB Entry DOI: 10.7270/Q2765HDB
					More data for this Ligand-Target Pair