Compile Data Set for Download or QSAR

Found 9233 hits with Last Name = 'subramanian' and Initial = 's'   

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
Histone deacetylase 1 (Homo sapiens (Human))	BDBM24621 (CG-003 | N-{2-[4-(hydroxycarbamoyl)phenoxy]ethyl}-...) Show SMILES ONC(=O)c1ccc(OCCNC(=O)c2cc3ccccc3o2)cc1 Show InChI InChI=1S/C18H16N2O5/c21-17(20-23)12-5-7-14(8-6-12)24-10-9-19-18(22)16-11-13-3-1-2-4-15(13)25-16/h1-8,11,23H,9-10H2,(H,19,22)(H,20,21)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents	Article PubMed	4	-47.5	n/a	n/a	n/a	n/a	n/a	7.4	22
Celera Genomics					Assay Description HDAC activity was measured using a continuous trypsin-coupled assay. For inhibitor characterization, measurements were done using 96-well assay plat...				Mol Cancer Ther 5: 1309-17 (2006) Article DOI: 10.1158/1535-7163.MCT-05-0442 BindingDB Entry DOI: 10.7270/Q2DF6PJJ
					More data for this Ligand-Target Pair
Histone deacetylase 1 (Homo sapiens (Human))	BDBM24620 (CG-002 | N-{2-[4-(hydroxycarbamoyl)phenoxy]ethyl}n...) Show SMILES ONC(=O)c1ccc(OCCNC(=O)c2ccc3ccccc3c2)cc1 Show InChI InChI=1S/C20H18N2O4/c23-19(17-6-5-14-3-1-2-4-16(14)13-17)21-11-12-26-18-9-7-15(8-10-18)20(24)22-25/h1-10,13,25H,11-12H2,(H,21,23)(H,22,24)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	6	-46.5	n/a	n/a	n/a	n/a	n/a	7.4	22
Celera Genomics					Assay Description HDAC activity was measured using a continuous trypsin-coupled assay. For inhibitor characterization, measurements were done using 96-well assay plat...				Mol Cancer Ther 5: 1309-17 (2006) Article DOI: 10.1158/1535-7163.MCT-05-0442 BindingDB Entry DOI: 10.7270/Q2DF6PJJ
					More data for this Ligand-Target Pair
Lysine-specific histone demethylase 1A (Homo sapiens (Human))	BDBM424912 (2-(6-(((1R,2S)-2-((E)-1-phenylbut-1-en-2-yl)cyclop...) Show SMILES CC\C(=C/c1ccccc1)[C@@H]1C[C@H]1NC1CC2(C1)CN(CCO)C2 |r| Show InChI InChI=1S/C21H30N2O/c1-2-17(10-16-6-4-3-5-7-16)19-11-20(19)22-18-12-21(13-18)14-23(15-21)8-9-24/h3-7,10,18-20,22,24H,2,8-9,11-15H2,1H3/b17-10+/t19-,20+/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	6.10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Constellation Pharmaceuticals Curated by ChEMBL					Assay Description Time dependant inhibition of recombinant N-terminal His-tagged LSD1 (unknown origin) expressed in Escherichia coli expression system assessed as inhi...				ACS Med Chem Lett 11: 1213-1220 (2020) Article DOI: 10.1021/acsmedchemlett.0c00060 BindingDB Entry DOI: 10.7270/Q22N55VZ
					More data for this Ligand-Target Pair
Histone deacetylase 1 (Homo sapiens (Human))	BDBM24622 (3-[(dimethylamino)methyl]-N-{2-[4-(hydroxycarbamoy...) Show SMILES CN(C)Cc1c(oc2ccccc12)C(=O)NCCOc1ccc(cc1)C(=O)NO Show InChI InChI=1S/C21H23N3O5/c1-24(2)13-17-16-5-3-4-6-18(16)29-19(17)21(26)22-11-12-28-15-9-7-14(8-10-15)20(25)23-27/h3-10,27H,11-13H2,1-2H3,(H,22,26)(H,23,25)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem Patents Similars	Article PubMed	7	-46.1	n/a	n/a	n/a	n/a	n/a	7.4	22
Celera Genomics					Assay Description HDAC activity was measured using a continuous trypsin-coupled assay. For inhibitor characterization, measurements were done using 96-well assay plat...				Mol Cancer Ther 5: 1309-17 (2006) Article DOI: 10.1158/1535-7163.MCT-05-0442 BindingDB Entry DOI: 10.7270/Q2DF6PJJ
					More data for this Ligand-Target Pair
Histone deacetylase 3 (Homo sapiens (Human))	BDBM24622 (3-[(dimethylamino)methyl]-N-{2-[4-(hydroxycarbamoy...) Show SMILES CN(C)Cc1c(oc2ccccc12)C(=O)NCCOc1ccc(cc1)C(=O)NO Show InChI InChI=1S/C21H23N3O5/c1-24(2)13-17-16-5-3-4-6-18(16)29-19(17)21(26)22-11-12-28-15-9-7-14(8-10-15)20(25)23-27/h3-10,27H,11-13H2,1-2H3,(H,22,26)(H,23,25)	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem Patents Similars	Article PubMed	8.20	-45.7	n/a	n/a	n/a	n/a	n/a	7.4	22
Celera Genomics					Assay Description HDAC activity was measured using a continuous trypsin-coupled assay. For inhibitor characterization, measurements were done using 96-well assay plat...				Mol Cancer Ther 5: 1309-17 (2006) Article DOI: 10.1158/1535-7163.MCT-05-0442 BindingDB Entry DOI: 10.7270/Q2DF6PJJ
					More data for this Ligand-Target Pair
Lysine-specific histone demethylase 1A (Homo sapiens (Human))	BDBM50158869 (CHEMBL3786182 | US10836743, Compound GSK-2879552 |...) Show SMILES OC(=O)c1ccc(CN2CCC(CN[C@@H]3C[C@H]3c3ccccc3)CC2)cc1 |r| Show InChI InChI=1S/C23H28N2O2/c26-23(27)20-8-6-18(7-9-20)16-25-12-10-17(11-13-25)15-24-22-14-21(22)19-4-2-1-3-5-19/h1-9,17,21-22,24H,10-16H2,(H,26,27)/t21-,22+/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	9.60	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Constellation Pharmaceuticals Curated by ChEMBL					Assay Description Time dependant inhibition of recombinant N-terminal His-tagged LSD1 (unknown origin) expressed in Escherichia coli expression system assessed as inhi...				ACS Med Chem Lett 11: 1213-1220 (2020) Article DOI: 10.1021/acsmedchemlett.0c00060 BindingDB Entry DOI: 10.7270/Q22N55VZ
					More data for this Ligand-Target Pair
Histone deacetylase 6 (Homo sapiens (Human))	BDBM24622 (3-[(dimethylamino)methyl]-N-{2-[4-(hydroxycarbamoy...) Show SMILES CN(C)Cc1c(oc2ccccc12)C(=O)NCCOc1ccc(cc1)C(=O)NO Show InChI InChI=1S/C21H23N3O5/c1-24(2)13-17-16-5-3-4-6-18(16)29-19(17)21(26)22-11-12-28-15-9-7-14(8-10-15)20(25)23-27/h3-10,27H,11-13H2,1-2H3,(H,22,26)(H,23,25)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem Patents Similars	Article PubMed	17	-43.9	n/a	n/a	n/a	n/a	n/a	7.4	22
Celera Genomics					Assay Description HDAC activity was measured using a continuous trypsin-coupled assay. For inhibitor characterization, measurements were done using 96-well assay plat...				Mol Cancer Ther 5: 1309-17 (2006) Article DOI: 10.1158/1535-7163.MCT-05-0442 BindingDB Entry DOI: 10.7270/Q2DF6PJJ
					More data for this Ligand-Target Pair
Histone deacetylase 2 (Homo sapiens (Human))	BDBM24622 (3-[(dimethylamino)methyl]-N-{2-[4-(hydroxycarbamoy...) Show SMILES CN(C)Cc1c(oc2ccccc12)C(=O)NCCOc1ccc(cc1)C(=O)NO Show InChI InChI=1S/C21H23N3O5/c1-24(2)13-17-16-5-3-4-6-18(16)29-19(17)21(26)22-11-12-28-15-9-7-14(8-10-15)20(25)23-27/h3-10,27H,11-13H2,1-2H3,(H,22,26)(H,23,25)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem Patents Similars	Article PubMed	19	-43.6	n/a	n/a	n/a	n/a	n/a	7.4	22
Celera Genomics					Assay Description HDAC activity was measured using a continuous trypsin-coupled assay. For inhibitor characterization, measurements were done using 96-well assay plat...				Mol Cancer Ther 5: 1309-17 (2006) Article DOI: 10.1158/1535-7163.MCT-05-0442 BindingDB Entry DOI: 10.7270/Q2DF6PJJ
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM468103 ((R)-N-(1-Acryloylpiperidin-3-yl)-5-(*S)-(6-(cyclop...) Show SMILES Cc1cc(OC2CCCC2)ncc1-n1c2ccnc3sc(C(=O)N[C@@H]4CCCN(C4)C(=O)C=C)c([nH]c1=O)c23 |r,wD:24.25,(-1.92,5.75,;-3.25,4.98,;-4.59,5.75,;-5.92,4.98,;-7.25,5.75,;-8.59,4.98,;-9.99,5.6,;-11.02,4.46,;-10.25,3.13,;-8.75,3.45,;-5.92,3.44,;-4.59,2.67,;-3.25,3.44,;-1.92,2.67,;-1.92,1.13,;-3.25,.36,;-3.25,-1.18,;-1.92,-1.95,;-.59,-1.18,;.88,-1.66,;1.78,-.41,;3.32,-.41,;4.09,.92,;4.09,-1.75,;5.63,-1.75,;6.4,-.41,;7.94,-.41,;8.71,-1.75,;7.94,-3.08,;6.4,-3.08,;8.71,-4.41,;7.94,-5.75,;10.25,-4.41,;11.02,-5.75,;.75,1.13,;.75,2.67,;-.59,3.44,;-.59,4.98,;-.59,.36,)| Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	22	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c01026 BindingDB Entry DOI: 10.7270/Q2MK6HZ3
					More data for this Ligand-Target Pair
Polyamine deacetylase HDAC10 (Homo sapiens (Human))	BDBM24622 (3-[(dimethylamino)methyl]-N-{2-[4-(hydroxycarbamoy...) Show SMILES CN(C)Cc1c(oc2ccccc12)C(=O)NCCOc1ccc(cc1)C(=O)NO Show InChI InChI=1S/C21H23N3O5/c1-24(2)13-17-16-5-3-4-6-18(16)29-19(17)21(26)22-11-12-28-15-9-7-14(8-10-15)20(25)23-27/h3-10,27H,11-13H2,1-2H3,(H,22,26)(H,23,25)	NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem Patents Similars	Article PubMed	24	-43.1	n/a	n/a	n/a	n/a	n/a	7.4	22
Celera Genomics					Assay Description HDAC activity was measured using a continuous trypsin-coupled assay. For inhibitor characterization, measurements were done using 96-well assay plat...				Mol Cancer Ther 5: 1309-17 (2006) Article DOI: 10.1158/1535-7163.MCT-05-0442 BindingDB Entry DOI: 10.7270/Q2DF6PJJ
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM468000 ((R)-N-(1-Acryloylpiperidin-3-yl)-5-(*S)-(4-methyl-...) Show SMILES Cc1cc(Oc2ccccc2)ncc1-n1c2ccnc3sc(C(=O)N[C@@H]4CCCN(C4)C(=O)C=C)c([nH]c1=O)c23 |r,wU:25.26,(-4.48,-.77,;-4.48,.77,;-5.82,1.54,;-5.82,3.08,;-7.15,3.85,;-8.48,3.08,;-9.82,3.85,;-11.15,3.08,;-11.15,1.54,;-9.82,.77,;-8.48,1.54,;-4.48,3.85,;-3.15,3.08,;-3.15,1.54,;-1.82,.77,;-1.82,-.77,;-3.15,-1.54,;-3.15,-3.08,;-1.82,-3.85,;-.48,-3.08,;1.01,-3.48,;1.94,-1.86,;3.48,-1.86,;4.25,-3.19,;4.25,-.53,;5.79,-.53,;6.56,-1.86,;8.1,-1.86,;8.87,-.53,;8.1,.81,;6.56,.81,;8.87,2.14,;8.1,3.48,;10.41,2.14,;11.15,3.43,;.85,-.77,;.85,.77,;-.48,1.54,;-.48,3.08,;-.48,-1.54,)| Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	28	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c01026 BindingDB Entry DOI: 10.7270/Q2MK6HZ3
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM467718 ((R)-N-(1-Acryloylpyrrolidin-3-yl)-5-(2-methyl-4-(2...) Show SMILES Cc1cc(Oc2ccccc2)ccc1-n1c2ccnc3sc(C(=O)N[C@@H]4CCN(C4)C(=O)C=C)c([nH]c1=O)c23 |r,wD:25.26,(-1,4.5,;-2.28,3.77,;-3.62,4.54,;-4.95,3.77,;-6.28,4.54,;-7.62,3.77,;-8.95,4.54,;-10.28,3.77,;-10.28,2.23,;-8.95,1.46,;-7.62,2.23,;-4.95,2.23,;-3.62,1.46,;-2.28,2.23,;-.95,1.46,;-.95,-.08,;-2.28,-.85,;-2.28,-2.39,;-.95,-3.16,;.39,-2.39,;1.85,-2.87,;2.76,-1.62,;4.29,-1.65,;5.09,-.33,;5.04,-3,;6.58,-3,;7.49,-1.75,;8.95,-2.23,;8.95,-3.77,;7.49,-4.24,;10.28,-4.54,;10.28,-6.08,;11.62,-3.77,;11.62,-2.23,;1.72,-.08,;1.72,1.46,;.39,2.23,;.39,3.77,;.39,-.85,)| Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	29	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c01026 BindingDB Entry DOI: 10.7270/Q2MK6HZ3
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM467367 ((R)-N-(1-Acryloylpiperidin-3-yl)-4-oxo-5-(4-phenox...) Show SMILES C=CC(=O)N1CCC[C@H](C1)NC(=O)c1sc2nccc3n(-c4ccc(Oc5ccccc5)cc4)c(=O)[nH]c1c23 |r| Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	32	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c01026 BindingDB Entry DOI: 10.7270/Q2MK6HZ3
					More data for this Ligand-Target Pair
Histone deacetylase 1 (Homo sapiens (Human))	BDBM24618 (CG-001 | N-hydroxy-4-[2-(phenylformamido)ethoxy]be...) Show SMILES ONC(=O)c1ccc(OCCNC(=O)c2ccccc2)cc1 Show InChI InChI=1S/C16H16N2O4/c19-15(12-4-2-1-3-5-12)17-10-11-22-14-8-6-13(7-9-14)16(20)18-21/h1-9,21H,10-11H2,(H,17,19)(H,18,20)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	43	-41.6	n/a	n/a	n/a	n/a	n/a	7.4	22
Celera Genomics					Assay Description HDAC activity was measured using a continuous trypsin-coupled assay. For inhibitor characterization, measurements were done using 96-well assay plat...				Mol Cancer Ther 5: 1309-17 (2006) Article DOI: 10.1158/1535-7163.MCT-05-0442 BindingDB Entry DOI: 10.7270/Q2DF6PJJ
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM50601991 (CHEMBL5206366) Show SMILES CC(C)CC1=NC[C@H](C(C)=C1)n1c2ccnc3sc(C(=O)N[C@@H]4CCC[C@@H]4NC(=O)C=C)c([nH]c1=O)c23 |r,c:9,t:4| Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	49	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c01026 BindingDB Entry DOI: 10.7270/Q2MK6HZ3
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM468010 ((R)-N-(1-Acryloylpiperidin-3-yl)-5-(6-cyclobutoxy-...) Show SMILES Cc1cc(OC2CCC2)ncc1-n1c2ccnc3sc(C(=O)N[C@@H]4CCCN(C4)C(=O)C=C)c([nH]c1=O)c23 |r,wD:23.24,(-1.8,6.31,;-3.13,5.54,;-4.47,6.31,;-5.8,5.54,;-7.14,6.31,;-8.47,5.54,;-9.96,5.93,;-10.36,4.45,;-8.87,4.05,;-5.8,4,;-4.47,3.23,;-3.13,4,;-1.8,3.23,;-1.8,1.69,;-3.13,.92,;-3.13,-.62,;-1.8,-1.39,;-.47,-.62,;1.14,-.89,;1.88,.36,;3.42,.36,;4.19,1.7,;4.19,-.97,;5.73,-.97,;6.5,.36,;8.04,.36,;8.82,-.97,;8.04,-2.3,;6.5,-2.3,;8.82,-3.64,;10.36,-3.64,;8.04,-4.97,;8.82,-6.31,;.87,1.69,;.87,3.23,;-.47,4,;-.47,5.54,;-.47,.92,)| Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	64	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c01026 BindingDB Entry DOI: 10.7270/Q2MK6HZ3
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM467836 ((R)-N-(1-Acryloylpiperidin-3-yl)-5-(3-methyl-5-phe...) Show SMILES Cc1cc(Oc2ccccc2)cnc1-n1c2ccnc3sc(C(=O)N[C@@H]4CCCN(C4)C(=O)C=C)c([nH]c1=O)c23 |r,wD:25.26,(-4.18,1.77,;-4.18,3.31,;-5.51,4.08,;-5.51,5.62,;-6.85,6.39,;-8.18,5.62,;-9.51,6.39,;-10.85,5.62,;-10.85,4.08,;-9.51,3.31,;-8.18,4.08,;-4.18,6.39,;-2.84,5.62,;-2.84,4.08,;-1.51,3.31,;-1.51,1.77,;-2.84,1,;-2.84,-.54,;-1.51,-1.31,;-.18,-.54,;1.16,-1.31,;2.37,.26,;3.91,.27,;4.66,1.61,;4.69,-1.06,;6.23,-1.06,;7,.28,;8.54,.28,;9.31,-1.06,;8.54,-2.39,;7,-2.39,;9.31,-3.72,;10.85,-3.72,;8.54,-5.06,;9.31,-6.39,;1.16,1.77,;1.16,3.31,;-.18,4.08,;-.18,5.62,;-.18,1,)| Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	70	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c01026 BindingDB Entry DOI: 10.7270/Q2MK6HZ3
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM468007 ((R)-N-(1-Acryloylpiperidin-3-yl)-5-(*S)-(6-isobuty...) Show SMILES CC(C)Cc1cc(C)c(cn1)-n1c2ccnc3sc(C(=O)N[C@@H]4CCCN(C4)C(=O)C=C)c([nH]c1=O)c23 |r,wD:22.22,(-9.16,1.88,;-9.16,3.42,;-10.5,4.19,;-7.83,4.19,;-6.5,3.42,;-6.5,1.88,;-5.16,1.11,;-5.16,-.49,;-3.83,1.88,;-3.83,3.42,;-5.16,4.19,;-2.5,1.11,;-2.5,-.43,;-3.83,-1.2,;-3.83,-2.74,;-2.5,-3.51,;-1.16,-2.74,;.32,-3.14,;1.26,-1.52,;2.8,-1.52,;3.57,-2.85,;3.57,-.19,;5.11,-.19,;5.88,1.15,;7.42,1.15,;8.19,-.19,;7.42,-1.52,;5.88,-1.52,;8.19,-2.85,;7.42,-4.19,;9.73,-2.85,;10.5,-1.52,;.17,-.43,;.17,1.11,;-1.16,1.88,;-1.16,3.42,;-1.16,-1.2,)| Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	145	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c01026 BindingDB Entry DOI: 10.7270/Q2MK6HZ3
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM468124 ((R)-N-(1-Acryloylpiperidin-3-yl)-5-(*S)-(6-isoprop...) Show SMILES CC(C)Oc1cc(C)c(cn1)-n1c2ccnc3sc(C(=O)N[C@@H]4CCCN(C4)C(=O)C=C)c([nH]c1=O)c23 |r,wD:22.22,(-10.22,5.69,;-8.88,4.92,;-8.88,3.38,;-7.55,5.69,;-6.22,4.92,;-4.88,5.69,;-3.55,4.92,;-2.22,5.69,;-3.55,3.38,;-4.88,2.61,;-6.22,3.38,;-2.22,2.61,;-2.22,1.07,;-3.55,.3,;-3.55,-1.24,;-2.22,-2.01,;-.88,-1.24,;.49,-1.84,;1.22,-.35,;2.76,-.35,;3.53,.98,;3.53,-1.69,;4.83,-1.69,;5.6,-.35,;7.14,-.35,;7.91,-1.69,;7.14,-3.02,;5.6,-3.02,;7.91,-4.35,;7.14,-5.69,;9.45,-4.35,;10.22,-5.69,;.45,1.07,;.45,2.61,;-.88,3.38,;-.88,4.92,;-.88,.3,)| Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	208	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c01026 BindingDB Entry DOI: 10.7270/Q2MK6HZ3
					More data for this Ligand-Target Pair
Histone deacetylase 8 (Homo sapiens (Human))	BDBM24622 (3-[(dimethylamino)methyl]-N-{2-[4-(hydroxycarbamoy...) Show SMILES CN(C)Cc1c(oc2ccccc12)C(=O)NCCOc1ccc(cc1)C(=O)NO Show InChI InChI=1S/C21H23N3O5/c1-24(2)13-17-16-5-3-4-6-18(16)29-19(17)21(26)22-11-12-28-15-9-7-14(8-10-15)20(25)23-27/h3-10,27H,11-13H2,1-2H3,(H,22,26)(H,23,25)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem Patents Similars	Article PubMed	280	-37.0	n/a	n/a	n/a	n/a	n/a	7.4	22
Celera Genomics					Assay Description HDAC activity was measured using a continuous trypsin-coupled assay. For inhibitor characterization, measurements were done using 96-well assay plat...				Mol Cancer Ther 5: 1309-17 (2006) Article DOI: 10.1158/1535-7163.MCT-05-0442 BindingDB Entry DOI: 10.7270/Q2DF6PJJ
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM467845 ((R)-N-(1-Acryloylpiperidin-3-yl)-4-oxo-5-(6-phenox...) Show SMILES C=CC(=O)N1CCC[C@H](C1)NC(=O)c1sc2nccc3n(-c4ccc(Oc5ccccc5)nc4)c(=O)[nH]c1c23 |r| Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	354	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c01026 BindingDB Entry DOI: 10.7270/Q2MK6HZ3
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM467852 ((R)-N-(1-Acryloylpiperidin-3-yl)-4-oxo-5-(5-phenox...) Show SMILES C=CC(=O)N1CCC[C@H](C1)NC(=O)c1sc2nccc3n(-c4ccc(Oc5ccccc5)cn4)c(=O)[nH]c1c23 |r| Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	456	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c01026 BindingDB Entry DOI: 10.7270/Q2MK6HZ3
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM468084 ((R)-N-(1-Acryloylpyrrolidin-3-yl)-5-(*S)-(6-isobut...) Show SMILES CC(C)Cc1cc(C)c(cn1)-n1c2ccnc3sc(C(=O)N[C@@H]4CCN(C4)C(=O)C=C)c([nH]c1=O)c23 |r,wD:22.22,(-10.96,3.85,;-9.63,3.08,;-9.63,1.54,;-8.3,3.85,;-6.96,3.08,;-6.96,1.54,;-5.63,.77,;-5.63,-.81,;-4.29,1.54,;-4.29,3.08,;-5.63,3.85,;-2.96,.77,;-2.96,-.77,;-4.29,-1.54,;-4.29,-3.08,;-2.96,-3.85,;-1.63,-3.08,;-.16,-3.56,;.74,-1.95,;2.28,-1.95,;3.05,-3.28,;3.05,-.61,;4.59,-.61,;5.5,.63,;6.96,.16,;6.96,-1.38,;5.5,-1.86,;8.3,-2.15,;8.3,-3.69,;9.63,-1.38,;10.96,-2.15,;-.29,-.77,;-.29,.77,;-1.63,1.54,;-1.63,3.08,;-1.63,-1.54,)| Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	2.55E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c01026 BindingDB Entry DOI: 10.7270/Q2MK6HZ3
					More data for this Ligand-Target Pair
Histone deacetylase 1 (Homo sapiens (Human))	BDBM24623 (4-[2-({3-[(dimethylamino)methyl]-1-benzofuran-2-yl...) Show SMILES CN(C)Cc1c(oc2ccccc12)C(=O)NCCOc1ccc(cc1)C(O)=O Show InChI InChI=1S/C21H22N2O5/c1-23(2)13-17-16-5-3-4-6-18(16)28-19(17)20(24)22-11-12-27-15-9-7-14(8-10-15)21(25)26/h3-10H,11-13H2,1-2H3,(H,22,24)(H,25,26)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	>5.00E+4	>-24.3	n/a	n/a	n/a	n/a	n/a	7.4	22
Celera Genomics					Assay Description HDAC activity was measured using a continuous trypsin-coupled assay. For inhibitor characterization, measurements were done using 96-well assay plat...				Mol Cancer Ther 5: 1309-17 (2006) Article DOI: 10.1158/1535-7163.MCT-05-0442 BindingDB Entry DOI: 10.7270/Q2DF6PJJ
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM50601990 (CHEMBL5179679) Show SMILES CC(C)Cc1cc(C)c(cn1)-n1c2ccnc3sc(C(=O)NCCNC(=O)C=C)c([nH]c1=O)c23 |(-10.11,3.45,;-8.77,2.68,;-8.77,1.14,;-7.44,3.45,;-6.11,2.68,;-6.11,1.14,;-4.78,.37,;-4.78,-1.17,;-3.44,1.14,;-3.44,2.69,;-4.78,3.45,;-2.11,.37,;-2.11,-1.17,;-3.44,-1.94,;-3.44,-3.48,;-2.11,-4.25,;-.77,-3.48,;.88,-3.59,;1.65,-2.25,;3.17,-2.05,;4.11,-3.27,;3.76,-.63,;5.29,-.43,;5.88,1,;7.4,1.2,;7.99,2.62,;6.9,3.71,;9.52,2.82,;10.11,4.25,;.56,-1.17,;.56,.37,;-.78,1.14,;-.78,2.68,;-.77,-1.94,)| Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	2.43E+5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c01026 BindingDB Entry DOI: 10.7270/Q2MK6HZ3
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase B-raf [V600E] (Homo sapiens (Human))	BDBM87369 (US10245267, Example 704 | US10709712, Example 704 ...) Show SMILES CCNc1nc(cc(n1)-c1cc(NC(=O)c2cccc(c2)S(C)(=O)=O)ccc1C)N1CCOCC1 Show InChI InChI=1S/C25H29N5O4S/c1-4-26-25-28-22(16-23(29-25)30-10-12-34-13-11-30)21-15-19(9-8-17(21)2)27-24(31)18-6-5-7-20(14-18)35(3,32)33/h5-9,14-16H,4,10-13H2,1-3H3,(H,27,31)(H,26,28,29)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	0.0200	n/a	n/a	n/a	n/a	n/a	n/a
NOVARTIS AG US Patent					Assay Description C-Raf TR refers to a truncated C-Raf protein, a Δ1-324 deletion mutant.C-Raf FL refers to the full-length C-Raf protein.Full length MEK1 with an...				US Patent US10709712 (2020) BindingDB Entry DOI: 10.7270/Q2280BP3
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase B-raf [V600E] (Homo sapiens (Human))	BDBM87369 (US10245267, Example 704 | US10709712, Example 704 ...) Show SMILES CCNc1nc(cc(n1)-c1cc(NC(=O)c2cccc(c2)S(C)(=O)=O)ccc1C)N1CCOCC1 Show InChI InChI=1S/C25H29N5O4S/c1-4-26-25-28-22(16-23(29-25)30-10-12-34-13-11-30)21-15-19(9-8-17(21)2)27-24(31)18-6-5-7-20(14-18)35(3,32)33/h5-9,14-16H,4,10-13H2,1-3H3,(H,27,31)(H,26,28,29)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	0.0200	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Company					Assay Description Raf and biotinylated Mek, kinase dead, were combined at 2× final concentrations in assay buffer (50 mM Tris, pH 7.5, 15 mM MgCl2, 0.01% BSA and 1 mM ...				Bioorg Med Chem Lett 17: 5115-20 (2007) BindingDB Entry DOI: 10.7270/Q2RB76WP
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase B-raf [V600E] (Homo sapiens (Human))	BDBM87369 (US10245267, Example 704 | US10709712, Example 704 ...) Show SMILES CCNc1nc(cc(n1)-c1cc(NC(=O)c2cccc(c2)S(C)(=O)=O)ccc1C)N1CCOCC1 Show InChI InChI=1S/C25H29N5O4S/c1-4-26-25-28-22(16-23(29-25)30-10-12-34-13-11-30)21-15-19(9-8-17(21)2)27-24(31)18-6-5-7-20(14-18)35(3,32)33/h5-9,14-16H,4,10-13H2,1-3H3,(H,27,31)(H,26,28,29)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	0.0200	n/a	n/a	n/a	n/a	7.5	25
NOVARTIS AG US Patent					Assay Description Raf and biotinylated Mek, kinase dead, were combined at 2x final concentrations in assay buffer (50 mM Tris, pH 7.5, 15 mM MgCl2, 0.01% BSA and 1 mM ...				US Patent US9694016 (2017) BindingDB Entry DOI: 10.7270/Q2MC8X6W
					More data for this Ligand-Target Pair
RAF proto-oncogene serine/threonine-protein kinase (Homo sapiens (Human))	BDBM202851 (US10245267, Example 829 | US10709712, Example 204 ...) Show SMILES Cc1ccc(NC(=O)c2cccc(c2)C(F)(F)F)cc1-c1nc(N2CCOCC2)c2sccc2n1 Show InChI InChI=1S/C25H21F3N4O2S/c1-15-5-6-18(29-24(33)16-3-2-4-17(13-16)25(26,27)28)14-19(15)22-30-20-7-12-35-21(20)23(31-22)32-8-10-34-11-9-32/h2-7,12-14H,8-11H2,1H3,(H,29,33)	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	0.0390	n/a	n/a	n/a	n/a	n/a	n/a
NOVARTIS AG US Patent					Assay Description C-Raf TR refers to a truncated C-Raf protein, a Δ1-324 deletion mutant.C-Raf FL refers to the full-length C-Raf protein.Full length MEK1 with an...				US Patent US10709712 (2020) BindingDB Entry DOI: 10.7270/Q2280BP3
					More data for this Ligand-Target Pair
RAF proto-oncogene serine/threonine-protein kinase [Y340E,Y341E] (Homo sapiens (Human))	BDBM202851 (US10245267, Example 829 | US10709712, Example 204 ...) Show SMILES Cc1ccc(NC(=O)c2cccc(c2)C(F)(F)F)cc1-c1nc(N2CCOCC2)c2sccc2n1 Show InChI InChI=1S/C25H21F3N4O2S/c1-15-5-6-18(29-24(33)16-3-2-4-17(13-16)25(26,27)28)14-19(15)22-30-20-7-12-35-21(20)23(31-22)32-8-10-34-11-9-32/h2-7,12-14H,8-11H2,1H3,(H,29,33)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.0400	n/a	n/a	n/a	n/a	7.5	25
NOVARTIS AG US Patent					Assay Description Raf and biotinylated Mek, kinase dead, were combined at 2x final concentrations in assay buffer (50 mM Tris, pH 7.5, 15 mM MgCl2, 0.01% BSA and 1 mM ...				US Patent US9694016 (2017) BindingDB Entry DOI: 10.7270/Q2MC8X6W
					More data for this Ligand-Target Pair
RAF proto-oncogene serine/threonine-protein kinase (Homo sapiens (Human))	BDBM202851 (US10245267, Example 829 | US10709712, Example 204 ...) Show SMILES Cc1ccc(NC(=O)c2cccc(c2)C(F)(F)F)cc1-c1nc(N2CCOCC2)c2sccc2n1 Show InChI InChI=1S/C25H21F3N4O2S/c1-15-5-6-18(29-24(33)16-3-2-4-17(13-16)25(26,27)28)14-19(15)22-30-20-7-12-35-21(20)23(31-22)32-8-10-34-11-9-32/h2-7,12-14H,8-11H2,1H3,(H,29,33)	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	0.0400	n/a	n/a	n/a	n/a	n/a	n/a
NOVARTIS AG US Patent					Assay Description C-Raf TR refers to a truncated C-Raf protein, a Δ1-324 deletion mutant.C-Raf FL refers to the full-length C-Raf protein.Full length MEK1 with an...				US Patent US10709712 (2020) BindingDB Entry DOI: 10.7270/Q2280BP3
					More data for this Ligand-Target Pair
RAF proto-oncogene serine/threonine-protein kinase (Homo sapiens (Human))	BDBM87817 (US10245267, Example 847 | US10709712, Example 847 ...) Show SMILES Cc1ccc(NC(=O)c2cccc(c2)C(F)F)cc1-c1cc(N2CCOCC2)c2nccn2n1 Show InChI InChI=1S/C25H23F2N5O2/c1-16-5-6-19(29-25(33)18-4-2-3-17(13-18)23(26)27)14-20(16)21-15-22(31-9-11-34-12-10-31)24-28-7-8-32(24)30-21/h2-8,13-15,23H,9-12H2,1H3,(H,29,33)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	0.0400	n/a	n/a	n/a	n/a	n/a	n/a
NOVARTIS AG US Patent					Assay Description C-Raf TR refers to a truncated C-Raf protein, a Δ1-324 deletion mutant.C-Raf FL refers to the full-length C-Raf protein.Full length MEK1 with an...				US Patent US10709712 (2020) BindingDB Entry DOI: 10.7270/Q2280BP3
					More data for this Ligand-Target Pair
RAF proto-oncogene serine/threonine-protein kinase (Homo sapiens (Human))	BDBM87817 (US10245267, Example 847 | US10709712, Example 847 ...) Show SMILES Cc1ccc(NC(=O)c2cccc(c2)C(F)F)cc1-c1cc(N2CCOCC2)c2nccn2n1 Show InChI InChI=1S/C25H23F2N5O2/c1-16-5-6-19(29-25(33)18-4-2-3-17(13-18)23(26)27)14-20(16)21-15-22(31-9-11-34-12-10-31)24-28-7-8-32(24)30-21/h2-8,13-15,23H,9-12H2,1H3,(H,29,33)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	0.0400	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Company					Assay Description Raf and biotinylated Mek, kinase dead, were combined at 2× final concentrations in assay buffer (50 mM Tris, pH 7.5, 15 mM MgCl2, 0.01% BSA and 1 mM ...				Bioorg Med Chem Lett 17: 5115-20 (2007) BindingDB Entry DOI: 10.7270/Q2RB76WP
					More data for this Ligand-Target Pair
RAF proto-oncogene serine/threonine-protein kinase (Homo sapiens (Human))	BDBM202851 (US10245267, Example 829 | US10709712, Example 204 ...) Show SMILES Cc1ccc(NC(=O)c2cccc(c2)C(F)(F)F)cc1-c1nc(N2CCOCC2)c2sccc2n1 Show InChI InChI=1S/C25H21F3N4O2S/c1-15-5-6-18(29-24(33)16-3-2-4-17(13-16)25(26,27)28)14-19(15)22-30-20-7-12-35-21(20)23(31-22)32-8-10-34-11-9-32/h2-7,12-14H,8-11H2,1H3,(H,29,33)	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	0.0400	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Company					Assay Description Raf and biotinylated Mek, kinase dead, were combined at 2× final concentrations in assay buffer (50 mM Tris, pH 7.5, 15 mM MgCl2, 0.01% BSA and 1 mM ...				Bioorg Med Chem Lett 17: 5115-20 (2007) BindingDB Entry DOI: 10.7270/Q2RB76WP
					More data for this Ligand-Target Pair
RAF proto-oncogene serine/threonine-protein kinase [Y340E,Y341E] (Homo sapiens (Human))	BDBM87817 (US10245267, Example 847 | US10709712, Example 847 ...) Show SMILES Cc1ccc(NC(=O)c2cccc(c2)C(F)F)cc1-c1cc(N2CCOCC2)c2nccn2n1 Show InChI InChI=1S/C25H23F2N5O2/c1-16-5-6-19(29-25(33)18-4-2-3-17(13-18)23(26)27)14-20(16)21-15-22(31-9-11-34-12-10-31)24-28-7-8-32(24)30-21/h2-8,13-15,23H,9-12H2,1H3,(H,29,33)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	0.0400	n/a	n/a	n/a	n/a	7.5	25
NOVARTIS AG US Patent					Assay Description Raf and biotinylated Mek, kinase dead, were combined at 2x final concentrations in assay buffer (50 mM Tris, pH 7.5, 15 mM MgCl2, 0.01% BSA and 1 mM ...				US Patent US9694016 (2017) BindingDB Entry DOI: 10.7270/Q2MC8X6W
					More data for this Ligand-Target Pair
RAF proto-oncogene serine/threonine-protein kinase (Homo sapiens (Human))	BDBM202729 (US10245267, Example 75 | US10709712, Example 75 | ...) Show SMILES Cc1ccc(NC(=O)c2cccc(c2)C(F)F)cc1-c1ccnc(c1)N1CCOCC1 Show InChI InChI=1S/C24H23F2N3O2/c1-16-5-6-20(28-24(30)19-4-2-3-18(13-19)23(25)26)15-21(16)17-7-8-27-22(14-17)29-9-11-31-12-10-29/h2-8,13-15,23H,9-12H2,1H3,(H,28,30)	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	0.0560	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Company					Assay Description Raf and biotinylated Mek, kinase dead, were combined at 2× final concentrations in assay buffer (50 mM Tris, pH 7.5, 15 mM MgCl2, 0.01% BSA and 1 mM ...				Bioorg Med Chem Lett 17: 5115-20 (2007) BindingDB Entry DOI: 10.7270/Q2RB76WP
					More data for this Ligand-Target Pair
RAF proto-oncogene serine/threonine-protein kinase (Homo sapiens (Human))	BDBM202729 (US10245267, Example 75 | US10709712, Example 75 | ...) Show SMILES Cc1ccc(NC(=O)c2cccc(c2)C(F)F)cc1-c1ccnc(c1)N1CCOCC1 Show InChI InChI=1S/C24H23F2N3O2/c1-16-5-6-20(28-24(30)19-4-2-3-18(13-19)23(25)26)15-21(16)17-7-8-27-22(14-17)29-9-11-31-12-10-29/h2-8,13-15,23H,9-12H2,1H3,(H,28,30)	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	0.0560	n/a	n/a	n/a	n/a	n/a	n/a
NOVARTIS AG US Patent					Assay Description C-Raf TR refers to a truncated C-Raf protein, a Δ1-324 deletion mutant.C-Raf FL refers to the full-length C-Raf protein.Full length MEK1 with an...				US Patent US10709712 (2020) BindingDB Entry DOI: 10.7270/Q2280BP3
					More data for this Ligand-Target Pair
RAF proto-oncogene serine/threonine-protein kinase (Homo sapiens (Human))	BDBM202729 (US10245267, Example 75 | US10709712, Example 75 | ...) Show SMILES Cc1ccc(NC(=O)c2cccc(c2)C(F)F)cc1-c1ccnc(c1)N1CCOCC1 Show InChI InChI=1S/C24H23F2N3O2/c1-16-5-6-20(28-24(30)19-4-2-3-18(13-19)23(25)26)15-21(16)17-7-8-27-22(14-17)29-9-11-31-12-10-29/h2-8,13-15,23H,9-12H2,1H3,(H,28,30)	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	0.0600	n/a	n/a	n/a	n/a	n/a	n/a
NOVARTIS AG US Patent					Assay Description C-Raf TR refers to a truncated C-Raf protein, a Δ1-324 deletion mutant.C-Raf FL refers to the full-length C-Raf protein.Full length MEK1 with an...				US Patent US10709712 (2020) BindingDB Entry DOI: 10.7270/Q2280BP3
					More data for this Ligand-Target Pair
RAF proto-oncogene serine/threonine-protein kinase (Homo sapiens (Human))	BDBM202729 (US10245267, Example 75 | US10709712, Example 75 | ...) Show SMILES Cc1ccc(NC(=O)c2cccc(c2)C(F)F)cc1-c1ccnc(c1)N1CCOCC1 Show InChI InChI=1S/C24H23F2N3O2/c1-16-5-6-20(28-24(30)19-4-2-3-18(13-19)23(25)26)15-21(16)17-7-8-27-22(14-17)29-9-11-31-12-10-29/h2-8,13-15,23H,9-12H2,1H3,(H,28,30)	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	0.0600	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Company					Assay Description Raf and biotinylated Mek, kinase dead, were combined at 2× final concentrations in assay buffer (50 mM Tris, pH 7.5, 15 mM MgCl2, 0.01% BSA and 1 mM ...				Bioorg Med Chem Lett 17: 5115-20 (2007) BindingDB Entry DOI: 10.7270/Q2RB76WP
					More data for this Ligand-Target Pair
RAF proto-oncogene serine/threonine-protein kinase [Y340E,Y341E] (Homo sapiens (Human))	BDBM202729 (US10245267, Example 75 | US10709712, Example 75 | ...) Show SMILES Cc1ccc(NC(=O)c2cccc(c2)C(F)F)cc1-c1ccnc(c1)N1CCOCC1 Show InChI InChI=1S/C24H23F2N3O2/c1-16-5-6-20(28-24(30)19-4-2-3-18(13-19)23(25)26)15-21(16)17-7-8-27-22(14-17)29-9-11-31-12-10-29/h2-8,13-15,23H,9-12H2,1H3,(H,28,30)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.0600	n/a	n/a	n/a	n/a	7.5	25
NOVARTIS AG US Patent					Assay Description Raf and biotinylated Mek, kinase dead, were combined at 2x final concentrations in assay buffer (50 mM Tris, pH 7.5, 15 mM MgCl2, 0.01% BSA and 1 mM ...				US Patent US9694016 (2017) BindingDB Entry DOI: 10.7270/Q2MC8X6W
					More data for this Ligand-Target Pair
RAF proto-oncogene serine/threonine-protein kinase [Y340E,Y341E] (Homo sapiens (Human))	BDBM202729 (US10245267, Example 75 | US10709712, Example 75 | ...) Show SMILES Cc1ccc(NC(=O)c2cccc(c2)C(F)F)cc1-c1ccnc(c1)N1CCOCC1 Show InChI InChI=1S/C24H23F2N3O2/c1-16-5-6-20(28-24(30)19-4-2-3-18(13-19)23(25)26)15-21(16)17-7-8-27-22(14-17)29-9-11-31-12-10-29/h2-8,13-15,23H,9-12H2,1H3,(H,28,30)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.0600	n/a	n/a	n/a	n/a	7.5	25
NOVARTIS AG US Patent					Assay Description Raf and biotinylated Mek, kinase dead, were combined at 2x final concentrations in assay buffer (50 mM Tris, pH 7.5, 15 mM MgCl2, 0.01% BSA and 1 mM ...				US Patent US9694016 (2017) BindingDB Entry DOI: 10.7270/Q2MC8X6W
					More data for this Ligand-Target Pair
RAF proto-oncogene serine/threonine-protein kinase (Homo sapiens (Human))	BDBM202850 (US10245267, Example 824 | US10709712, Example 203 ...) Show SMILES Cc1ccc(NC(=O)c2cccc(c2)C(F)(F)F)cc1-c1cn2ccnc2c(n1)N1CCOCC1 Show InChI InChI=1S/C25H22F3N5O2/c1-16-5-6-19(30-24(34)17-3-2-4-18(13-17)25(26,27)28)14-20(16)21-15-33-8-7-29-22(33)23(31-21)32-9-11-35-12-10-32/h2-8,13-15H,9-12H2,1H3,(H,30,34)	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	0.0650	n/a	n/a	n/a	n/a	n/a	n/a
NOVARTIS AG US Patent					Assay Description C-Raf TR refers to a truncated C-Raf protein, a Δ1-324 deletion mutant.C-Raf FL refers to the full-length C-Raf protein.Full length MEK1 with an...				US Patent US10709712 (2020) BindingDB Entry DOI: 10.7270/Q2280BP3
					More data for this Ligand-Target Pair
RAF proto-oncogene serine/threonine-protein kinase [Y340E,Y341E] (Homo sapiens (Human))	BDBM202850 (US10245267, Example 824 | US10709712, Example 203 ...) Show SMILES Cc1ccc(NC(=O)c2cccc(c2)C(F)(F)F)cc1-c1cn2ccnc2c(n1)N1CCOCC1 Show InChI InChI=1S/C25H22F3N5O2/c1-16-5-6-19(30-24(34)17-3-2-4-18(13-17)25(26,27)28)14-20(16)21-15-33-8-7-29-22(33)23(31-21)32-9-11-35-12-10-32/h2-8,13-15H,9-12H2,1H3,(H,30,34)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.0700	n/a	n/a	n/a	n/a	7.5	25
NOVARTIS AG US Patent					Assay Description Raf and biotinylated Mek, kinase dead, were combined at 2x final concentrations in assay buffer (50 mM Tris, pH 7.5, 15 mM MgCl2, 0.01% BSA and 1 mM ...				US Patent US9694016 (2017) BindingDB Entry DOI: 10.7270/Q2MC8X6W
					More data for this Ligand-Target Pair
RAF proto-oncogene serine/threonine-protein kinase (Homo sapiens (Human))	BDBM88127 (US10245267, Example 1162 | US10709712, Example 116...) Show SMILES Cc1ccc(NC(=O)c2cnnc(c2)C2CC2)cc1-c1cc(OCCO)nc(c1)N1CCOCC1 Show InChI InChI=1S/C26H29N5O4/c1-17-2-5-21(28-26(33)20-12-23(18-3-4-18)30-27-16-20)15-22(17)19-13-24(31-6-9-34-10-7-31)29-25(14-19)35-11-8-32/h2,5,12-16,18,32H,3-4,6-11H2,1H3,(H,28,33)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	0.0700	n/a	n/a	n/a	n/a	n/a	n/a
NOVARTIS AG US Patent					Assay Description C-Raf TR refers to a truncated C-Raf protein, a Δ1-324 deletion mutant.C-Raf FL refers to the full-length C-Raf protein.Full length MEK1 with an...				US Patent US10709712 (2020) BindingDB Entry DOI: 10.7270/Q2280BP3
					More data for this Ligand-Target Pair
RAF proto-oncogene serine/threonine-protein kinase (Homo sapiens (Human))	BDBM202850 (US10245267, Example 824 | US10709712, Example 203 ...) Show SMILES Cc1ccc(NC(=O)c2cccc(c2)C(F)(F)F)cc1-c1cn2ccnc2c(n1)N1CCOCC1 Show InChI InChI=1S/C25H22F3N5O2/c1-16-5-6-19(30-24(34)17-3-2-4-18(13-17)25(26,27)28)14-20(16)21-15-33-8-7-29-22(33)23(31-21)32-9-11-35-12-10-32/h2-8,13-15H,9-12H2,1H3,(H,30,34)	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	0.0700	n/a	n/a	n/a	n/a	n/a	n/a
NOVARTIS AG US Patent					Assay Description C-Raf TR refers to a truncated C-Raf protein, a Δ1-324 deletion mutant.C-Raf FL refers to the full-length C-Raf protein.Full length MEK1 with an...				US Patent US10709712 (2020) BindingDB Entry DOI: 10.7270/Q2280BP3
					More data for this Ligand-Target Pair
RAF proto-oncogene serine/threonine-protein kinase (Homo sapiens (Human))	BDBM202850 (US10245267, Example 824 | US10709712, Example 203 ...) Show SMILES Cc1ccc(NC(=O)c2cccc(c2)C(F)(F)F)cc1-c1cn2ccnc2c(n1)N1CCOCC1 Show InChI InChI=1S/C25H22F3N5O2/c1-16-5-6-19(30-24(34)17-3-2-4-18(13-17)25(26,27)28)14-20(16)21-15-33-8-7-29-22(33)23(31-21)32-9-11-35-12-10-32/h2-8,13-15H,9-12H2,1H3,(H,30,34)	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	0.0700	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Company					Assay Description Raf and biotinylated Mek, kinase dead, were combined at 2× final concentrations in assay buffer (50 mM Tris, pH 7.5, 15 mM MgCl2, 0.01% BSA and 1 mM ...				Bioorg Med Chem Lett 17: 5115-20 (2007) BindingDB Entry DOI: 10.7270/Q2RB76WP
					More data for this Ligand-Target Pair
RAF proto-oncogene serine/threonine-protein kinase (Homo sapiens (Human))	BDBM88127 (US10245267, Example 1162 | US10709712, Example 116...) Show SMILES Cc1ccc(NC(=O)c2cnnc(c2)C2CC2)cc1-c1cc(OCCO)nc(c1)N1CCOCC1 Show InChI InChI=1S/C26H29N5O4/c1-17-2-5-21(28-26(33)20-12-23(18-3-4-18)30-27-16-20)15-22(17)19-13-24(31-6-9-34-10-7-31)29-25(14-19)35-11-8-32/h2,5,12-16,18,32H,3-4,6-11H2,1H3,(H,28,33)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	0.0700	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Company					Assay Description Raf and biotinylated Mek, kinase dead, were combined at 2× final concentrations in assay buffer (50 mM Tris, pH 7.5, 15 mM MgCl2, 0.01% BSA and 1 mM ...				Bioorg Med Chem Lett 17: 5115-20 (2007) BindingDB Entry DOI: 10.7270/Q2RB76WP
					More data for this Ligand-Target Pair
RAF proto-oncogene serine/threonine-protein kinase [Y340E,Y341E] (Homo sapiens (Human))	BDBM88127 (US10245267, Example 1162 | US10709712, Example 116...) Show SMILES Cc1ccc(NC(=O)c2cnnc(c2)C2CC2)cc1-c1cc(OCCO)nc(c1)N1CCOCC1 Show InChI InChI=1S/C26H29N5O4/c1-17-2-5-21(28-26(33)20-12-23(18-3-4-18)30-27-16-20)15-22(17)19-13-24(31-6-9-34-10-7-31)29-25(14-19)35-11-8-32/h2,5,12-16,18,32H,3-4,6-11H2,1H3,(H,28,33)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	0.0700	n/a	n/a	n/a	n/a	7.5	25
NOVARTIS AG US Patent					Assay Description Raf and biotinylated Mek, kinase dead, were combined at 2x final concentrations in assay buffer (50 mM Tris, pH 7.5, 15 mM MgCl2, 0.01% BSA and 1 mM ...				US Patent US9694016 (2017) BindingDB Entry DOI: 10.7270/Q2MC8X6W
					More data for this Ligand-Target Pair
RAF proto-oncogene serine/threonine-protein kinase [Y340E,Y341E] (Homo sapiens (Human))	BDBM87741 (US10245267, Example 777 | US10709712, Example 777 ...) Show SMILES Cc1ccc(NC(=O)c2ccnc(c2)C(C)(C)C#N)cc1-c1cc(nc(OC2CNC2)n1)N1CCOCC1 Show InChI InChI=1S/C28H31N7O3/c1-18-4-5-20(32-26(36)19-6-7-31-24(12-19)28(2,3)17-29)13-22(18)23-14-25(35-8-10-37-11-9-35)34-27(33-23)38-21-15-30-16-21/h4-7,12-14,21,30H,8-11,15-16H2,1-3H3,(H,32,36)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	0.0800	n/a	n/a	n/a	n/a	7.5	25
NOVARTIS AG US Patent					Assay Description Raf and biotinylated Mek, kinase dead, were combined at 2x final concentrations in assay buffer (50 mM Tris, pH 7.5, 15 mM MgCl2, 0.01% BSA and 1 mM ...				US Patent US9694016 (2017) BindingDB Entry DOI: 10.7270/Q2MC8X6W
					More data for this Ligand-Target Pair
RAF proto-oncogene serine/threonine-protein kinase [Y340E,Y341E] (Homo sapiens (Human))	BDBM87829 (US10245267, Example 857 | US10709712, Example 857 ...) Show SMILES Cc1ccc(NC(=O)c2cccc(c2)C(F)(F)F)cc1-c1nc2CCS(=O)(=O)c2c(n1)N1CCOCC1 Show InChI InChI=1S/C25H23F3N4O4S/c1-15-5-6-18(29-24(33)16-3-2-4-17(13-16)25(26,27)28)14-19(15)22-30-20-7-12-37(34,35)21(20)23(31-22)32-8-10-36-11-9-32/h2-6,13-14H,7-12H2,1H3,(H,29,33)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	0.0800	n/a	n/a	n/a	n/a	7.5	25
NOVARTIS AG US Patent					Assay Description Raf and biotinylated Mek, kinase dead, were combined at 2x final concentrations in assay buffer (50 mM Tris, pH 7.5, 15 mM MgCl2, 0.01% BSA and 1 mM ...				US Patent US9694016 (2017) BindingDB Entry DOI: 10.7270/Q2MC8X6W
					More data for this Ligand-Target Pair

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