Compile Data Set for Download or QSAR

Found 175 hits with Last Name = 'martini' and Initial = 'jf'   

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
Dual specificity mitogen-activated protein kinase kinase 1 (Homo sapiens (Human))	BDBM104963 (CHEMBL507361 | US11147816, PD0325901 | US11701360,...) Show SMILES OC[C@@H](O)CONC(=O)c1ccc(F)c(F)c1Nc1ccc(I)cc1F |r| Show InChI InChI=1S/C16H14F3IN2O4/c17-11-3-2-10(16(25)22-26-7-9(24)6-23)15(14(11)19)21-13-4-1-8(20)5-12(13)18/h1-5,9,21,23-24H,6-7H2,(H,22,25)/t9-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	0.600	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of MEK1-mediated ERK2 T202/Y204 phosphorylation using biotinylated MBP as substrate preincubated for 30 mins measured after 100 mins by cR...				ACS Med Chem Lett 3: 416-421 (2012) Article DOI: 10.1021/ml300049d BindingDB Entry DOI: 10.7270/Q2GT5P80
					More data for this Ligand-Target Pair				3D Structure (crystal)
Tyrosine-protein kinase JAK2 (Homo sapiens (Human))	BDBM50402421 (CHEMBL2208035) Show SMILES O=C(Nc1ccc(cc1)-c1ccnc(Nc2ccc(cc2)N2CCOCC2)n1)[C@H]1CCC(=O)N1 |r| Show InChI InChI=1S/C25H26N6O3/c32-23-10-9-22(29-23)24(33)27-18-3-1-17(2-4-18)21-11-12-26-25(30-21)28-19-5-7-20(8-6-19)31-13-15-34-16-14-31/h1-8,11-12,22H,9-10,13-16H2,(H,27,33)(H,29,32)(H,26,28,30)/t22-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.900	n/a	n/a	n/a	n/a	n/a	n/a
Exelixis Curated by ChEMBL					Assay Description Inhibition of JAK2				Bioorg Med Chem Lett 22: 7653-8 (2012) Article DOI: 10.1016/j.bmcl.2012.10.007 BindingDB Entry DOI: 10.7270/Q2PZ59ZN
					More data for this Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 1 (Homo sapiens (Human))	BDBM50391802 ((3,4-difluoro-2-(2-fluoro-4-iodophenylamino)phenyl...) Show SMILES OC1(CN(C1)C(=O)c1ccc(F)c(F)c1Nc1ccc(I)cc1F)[C@@H]1CCCCN1 |r| Show InChI InChI=1S/C21H21F3IN3O2/c22-14-6-5-13(19(18(14)24)27-16-7-4-12(25)9-15(16)23)20(29)28-10-21(30,11-28)17-3-1-2-8-26-17/h4-7,9,17,26-27,30H,1-3,8,10-11H2/t17-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Similars	DrugBank PDB Article PubMed	n/a	n/a	0.900	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of MEK1-mediated ERK2 T202/Y204 phosphorylation using biotinylated MBP as substrate preincubated for 30 mins measured after 100 mins by cR...				ACS Med Chem Lett 3: 416-421 (2012) Article DOI: 10.1021/ml300049d BindingDB Entry DOI: 10.7270/Q2GT5P80
					More data for this Ligand-Target Pair				3D Structure (crystal)
Tyrosine-protein kinase JAK2 (Homo sapiens (Human))	BDBM50402413 (CHEMBL2208032) Show SMILES C[C@@H](N)C(=O)Nc1ccc(cc1)-c1ccnc(Nc2ccc(cc2)N2CCOCC2)n1 |r| Show InChI InChI=1S/C23H26N6O2/c1-16(24)22(30)26-18-4-2-17(3-5-18)21-10-11-25-23(28-21)27-19-6-8-20(9-7-19)29-12-14-31-15-13-29/h2-11,16H,12-15,24H2,1H3,(H,26,30)(H,25,27,28)/t16-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.70	n/a	n/a	n/a	n/a	n/a	n/a
Exelixis Curated by ChEMBL					Assay Description Inhibition of JAK2				Bioorg Med Chem Lett 22: 7653-8 (2012) Article DOI: 10.1016/j.bmcl.2012.10.007 BindingDB Entry DOI: 10.7270/Q2PZ59ZN
					More data for this Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 1 (Homo sapiens (Human))	BDBM50391804 (CHEMBL2146893) Show SMILES CC(C)NCC1(O)CN(C1)C(=O)c1ccc(F)c(F)c1Nc1ccc(I)cc1F Show InChI InChI=1S/C20H21F3IN3O2/c1-11(2)25-8-20(29)9-27(10-20)19(28)13-4-5-14(21)17(23)18(13)26-16-6-3-12(24)7-15(16)22/h3-7,11,25-26,29H,8-10H2,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.80	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of MEK1-mediated ERK2 T202/Y204 phosphorylation using biotinylated MBP as substrate preincubated for 30 mins measured after 100 mins by cR...				ACS Med Chem Lett 3: 416-421 (2012) Article DOI: 10.1021/ml300049d BindingDB Entry DOI: 10.7270/Q2GT5P80
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK2 (Homo sapiens (Human))	BDBM50402409 (CHEMBL2208034) Show SMILES O=C(Nc1ccc(cc1)-c1ccnc(Nc2ccc(cc2)N2CCOCC2)n1)[C@H]1CCCN1 |r| Show InChI InChI=1S/C25H28N6O2/c32-24(23-2-1-12-26-23)28-19-5-3-18(4-6-19)22-11-13-27-25(30-22)29-20-7-9-21(10-8-20)31-14-16-33-17-15-31/h3-11,13,23,26H,1-2,12,14-17H2,(H,28,32)(H,27,29,30)/t23-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MMDB PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	2.20	n/a	n/a	n/a	n/a	n/a	n/a
Exelixis Curated by ChEMBL					Assay Description Inhibition of JAK2				Bioorg Med Chem Lett 22: 7653-8 (2012) Article DOI: 10.1016/j.bmcl.2012.10.007 BindingDB Entry DOI: 10.7270/Q2PZ59ZN
					More data for this Ligand-Target Pair				3D Structure (crystal)
Tyrosine-protein kinase JAK2 (Homo sapiens (Human))	BDBM50402412 (CHEMBL2208033) Show SMILES N[C@H](CO)C(=O)Nc1ccc(cc1)-c1ccnc(Nc2ccc(cc2)N2CCOCC2)n1 |r| Show InChI InChI=1S/C23H26N6O3/c24-20(15-30)22(31)26-17-3-1-16(2-4-17)21-9-10-25-23(28-21)27-18-5-7-19(8-6-18)29-11-13-32-14-12-29/h1-10,20,30H,11-15,24H2,(H,26,31)(H,25,27,28)/t20-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.70	n/a	n/a	n/a	n/a	n/a	n/a
Exelixis Curated by ChEMBL					Assay Description Inhibition of JAK2				Bioorg Med Chem Lett 22: 7653-8 (2012) Article DOI: 10.1016/j.bmcl.2012.10.007 BindingDB Entry DOI: 10.7270/Q2PZ59ZN
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK2 (Homo sapiens (Human))	BDBM50310998 (CHEMBL1077458 | N-(4-(2-(4-morpholinophenylamino)p...) Show SMILES CC(=O)Nc1ccc(cc1)-c1ccnc(Nc2ccc(cc2)N2CCOCC2)n1 Show InChI InChI=1S/C22H23N5O2/c1-16(28)24-18-4-2-17(3-5-18)21-10-11-23-22(26-21)25-19-6-8-20(9-7-19)27-12-14-29-15-13-27/h2-11H,12-15H2,1H3,(H,24,28)(H,23,25,26)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	3.60	n/a	n/a	n/a	n/a	n/a	n/a
Exelixis Curated by ChEMBL					Assay Description Inhibition of JAK2				Bioorg Med Chem Lett 22: 7653-8 (2012) Article DOI: 10.1016/j.bmcl.2012.10.007 BindingDB Entry DOI: 10.7270/Q2PZ59ZN
					More data for this Ligand-Target Pair				3D Structure (crystal)
Dual specificity mitogen-activated protein kinase kinase 1 (Homo sapiens (Human))	BDBM50391802 ((3,4-difluoro-2-(2-fluoro-4-iodophenylamino)phenyl...) Show SMILES OC1(CN(C1)C(=O)c1ccc(F)c(F)c1Nc1ccc(I)cc1F)[C@@H]1CCCCN1 |r| Show InChI InChI=1S/C21H21F3IN3O2/c22-14-6-5-13(19(18(14)24)27-16-7-4-12(25)9-15(16)23)20(29)28-10-21(30,11-28)17-3-1-2-8-26-17/h4-7,9,17,26-27,30H,1-3,8,10-11H2/t17-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Similars	DrugBank PDB Article PubMed	n/a	n/a	4.20	n/a	n/a	n/a	n/a	n/a	n/a
Genentech Curated by ChEMBL					Assay Description Inhibition of MEK1 (unknown origin)				Drug Metab Dispos 40: 919-27 (2012) Article DOI: 10.1124/dmd.111.043778 BindingDB Entry DOI: 10.7270/Q2Z60QTT
					More data for this Ligand-Target Pair				3D Structure (crystal)
Tyrosine-protein kinase JAK2 (Homo sapiens (Human))	BDBM50402416 (CHEMBL2208025) Show SMILES CC(=O)Nc1ccc(cc1)-c1ccnc(Nc2cccc(c2)N2CCOCC2)n1 Show InChI InChI=1S/C22H23N5O2/c1-16(28)24-18-7-5-17(6-8-18)21-9-10-23-22(26-21)25-19-3-2-4-20(15-19)27-11-13-29-14-12-27/h2-10,15H,11-14H2,1H3,(H,24,28)(H,23,25,26)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4.20	n/a	n/a	n/a	n/a	n/a	n/a
Exelixis Curated by ChEMBL					Assay Description Inhibition of JAK2				Bioorg Med Chem Lett 22: 7653-8 (2012) Article DOI: 10.1016/j.bmcl.2012.10.007 BindingDB Entry DOI: 10.7270/Q2PZ59ZN
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK2 (Homo sapiens (Human))	BDBM50402424 (CHEMBL2208027) Show SMILES CC(=O)Nc1ccc(cc1)-c1nc(Nc2ccc(cc2)N2CCOCC2)ncc1F Show InChI InChI=1S/C22H22FN5O2/c1-15(29)25-17-4-2-16(3-5-17)21-20(23)14-24-22(27-21)26-18-6-8-19(9-7-18)28-10-12-30-13-11-28/h2-9,14H,10-13H2,1H3,(H,25,29)(H,24,26,27)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4.40	n/a	n/a	n/a	n/a	n/a	n/a
Exelixis Curated by ChEMBL					Assay Description Inhibition of JAK2				Bioorg Med Chem Lett 22: 7653-8 (2012) Article DOI: 10.1016/j.bmcl.2012.10.007 BindingDB Entry DOI: 10.7270/Q2PZ59ZN
					More data for this Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 1 (Homo sapiens (Human))	BDBM50391805 (CHEMBL2146894) Show SMILES CC(C)(C)NCC1(O)CN(C1)C(=O)c1ccc(F)c(F)c1Nc1ccc(I)cc1F Show InChI InChI=1S/C21H23F3IN3O2/c1-20(2,3)26-9-21(30)10-28(11-21)19(29)13-5-6-14(22)17(24)18(13)27-16-7-4-12(25)8-15(16)23/h4-8,26-27,30H,9-11H2,1-3H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4.80	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of MEK1-mediated ERK2 T202/Y204 phosphorylation using biotinylated MBP as substrate preincubated for 30 mins measured after 100 mins by cR...				ACS Med Chem Lett 3: 416-421 (2012) Article DOI: 10.1021/ml300049d BindingDB Entry DOI: 10.7270/Q2GT5P80
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK2 (Homo sapiens (Human))	BDBM50402415 (CHEMBL2208028) Show SMILES CC(=O)Nc1ccc(cc1)-c1nc(Nc2ccc(cc2)N2CCOCC2)ncc1C Show InChI InChI=1S/C23H25N5O2/c1-16-15-24-23(27-22(16)18-3-5-19(6-4-18)25-17(2)29)26-20-7-9-21(10-8-20)28-11-13-30-14-12-28/h3-10,15H,11-14H2,1-2H3,(H,25,29)(H,24,26,27)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5.10	n/a	n/a	n/a	n/a	n/a	n/a
Exelixis Curated by ChEMBL					Assay Description Inhibition of JAK2				Bioorg Med Chem Lett 22: 7653-8 (2012) Article DOI: 10.1016/j.bmcl.2012.10.007 BindingDB Entry DOI: 10.7270/Q2PZ59ZN
					More data for this Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 1 (Homo sapiens (Human))	BDBM50391811 (CHEMBL2146895) Show SMILES CN(C)CC1(O)CN(C1)C(=O)c1ccc(F)c(F)c1Nc1ccc(I)cc1F Show InChI InChI=1S/C19H19F3IN3O2/c1-25(2)8-19(28)9-26(10-19)18(27)12-4-5-13(20)16(22)17(12)24-15-6-3-11(23)7-14(15)21/h3-7,24,28H,8-10H2,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5.10	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of MEK1-mediated ERK2 T202/Y204 phosphorylation using biotinylated MBP as substrate preincubated for 30 mins measured after 100 mins by cR...				ACS Med Chem Lett 3: 416-421 (2012) Article DOI: 10.1021/ml300049d BindingDB Entry DOI: 10.7270/Q2GT5P80
					More data for this Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 1 (Homo sapiens (Human))	BDBM50391800 (CHEMBL2146898) Show SMILES C[C@H](N)C1(O)CN(C1)C(=O)c1ccc(F)c(F)c1Nc1ccc(I)cc1F |r| Show InChI InChI=1S/C18H17F3IN3O2/c1-9(23)18(27)7-25(8-18)17(26)11-3-4-12(19)15(21)16(11)24-14-5-2-10(22)6-13(14)20/h2-6,9,24,27H,7-8,23H2,1H3/t9-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5.20	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of MEK1-mediated ERK2 T202/Y204 phosphorylation using biotinylated MBP as substrate preincubated for 30 mins measured after 100 mins by cR...				ACS Med Chem Lett 3: 416-421 (2012) Article DOI: 10.1021/ml300049d BindingDB Entry DOI: 10.7270/Q2GT5P80
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK2 (Homo sapiens (Human))	BDBM50402411 (CHEMBL2207759) Show SMILES CN1CCC[C@@H]1C(=O)Nc1ccc(cc1)-c1ccnc(Nc2ccc(cc2)N2CCOCC2)n1 |r| Show InChI InChI=1S/C26H30N6O2/c1-31-14-2-3-24(31)25(33)28-20-6-4-19(5-7-20)23-12-13-27-26(30-23)29-21-8-10-22(11-9-21)32-15-17-34-18-16-32/h4-13,24H,2-3,14-18H2,1H3,(H,28,33)(H,27,29,30)/t24-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5.20	n/a	n/a	n/a	n/a	n/a	n/a
Exelixis Curated by ChEMBL					Assay Description Inhibition of JAK2				Bioorg Med Chem Lett 22: 7653-8 (2012) Article DOI: 10.1016/j.bmcl.2012.10.007 BindingDB Entry DOI: 10.7270/Q2PZ59ZN
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK2 (Homo sapiens (Human))	BDBM50402420 (CHEMBL2207758) Show SMILES O=C(Nc1ccc(cc1)-c1ccnc(Nc2ccc(cc2)N2CCOCC2)n1)[C@H]1CCNC1 |r| Show InChI InChI=1S/C25H28N6O2/c32-24(19-9-11-26-17-19)28-20-3-1-18(2-4-20)23-10-12-27-25(30-23)29-21-5-7-22(8-6-21)31-13-15-33-16-14-31/h1-8,10,12,19,26H,9,11,13-17H2,(H,28,32)(H,27,29,30)/t19-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	5.70	n/a	n/a	n/a	n/a	n/a	n/a
Exelixis Curated by ChEMBL					Assay Description Inhibition of JAK2				Bioorg Med Chem Lett 22: 7653-8 (2012) Article DOI: 10.1016/j.bmcl.2012.10.007 BindingDB Entry DOI: 10.7270/Q2PZ59ZN
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK2 (Homo sapiens (Human))	BDBM50402417 (CHEMBL2208024) Show SMILES CC(=O)Nc1ccc(cc1)-c1ccnc(Nc2cccc(c2)N2CCCCC2)n1 Show InChI InChI=1S/C23H25N5O/c1-17(29)25-19-10-8-18(9-11-19)22-12-13-24-23(27-22)26-20-6-5-7-21(16-20)28-14-3-2-4-15-28/h5-13,16H,2-4,14-15H2,1H3,(H,25,29)(H,24,26,27)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	6.5	n/a	n/a	n/a	n/a	n/a	n/a
Exelixis Curated by ChEMBL					Assay Description Inhibition of JAK2				Bioorg Med Chem Lett 22: 7653-8 (2012) Article DOI: 10.1016/j.bmcl.2012.10.007 BindingDB Entry DOI: 10.7270/Q2PZ59ZN
					More data for this Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 1 (Homo sapiens (Human))	BDBM50391803 (CHEMBL2146888) Show SMILES NCC1(O)CN(C1)C(=O)c1ccc(F)c(F)c1Nc1ccc(I)cc1F Show InChI InChI=1S/C17H15F3IN3O2/c18-11-3-2-10(16(25)24-7-17(26,6-22)8-24)15(14(11)20)23-13-4-1-9(21)5-12(13)19/h1-5,23,26H,6-8,22H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	6.60	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of MEK1-mediated ERK2 T202/Y204 phosphorylation using biotinylated MBP as substrate preincubated for 30 mins measured after 100 mins by cR...				ACS Med Chem Lett 3: 416-421 (2012) Article DOI: 10.1021/ml300049d BindingDB Entry DOI: 10.7270/Q2GT5P80
					More data for this Ligand-Target Pair				3D Structure (crystal)
Tyrosine-protein kinase JAK2 (Homo sapiens (Human))	BDBM50402427 (CHEMBL2207766) Show SMILES CC(=O)Nc1ccc(cc1)-c1ccnc(Nc2cccc(NC(=O)c3ccccc3Cl)c2)n1 Show InChI InChI=1S/C25H20ClN5O2/c1-16(32)28-18-11-9-17(10-12-18)23-13-14-27-25(31-23)30-20-6-4-5-19(15-20)29-24(33)21-7-2-3-8-22(21)26/h2-15H,1H3,(H,28,32)(H,29,33)(H,27,30,31)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	6.90	n/a	n/a	n/a	n/a	n/a	n/a
Exelixis Curated by ChEMBL					Assay Description Inhibition of JAK2				Bioorg Med Chem Lett 22: 7653-8 (2012) Article DOI: 10.1016/j.bmcl.2012.10.007 BindingDB Entry DOI: 10.7270/Q2PZ59ZN
					More data for this Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 1 (Homo sapiens (Human))	BDBM50391801 (CHEMBL2146892) Show SMILES CCNCC1(O)CN(C1)C(=O)c1ccc(F)c(F)c1Nc1ccc(I)cc1F Show InChI InChI=1S/C19H19F3IN3O2/c1-2-24-8-19(28)9-26(10-19)18(27)12-4-5-13(20)16(22)17(12)25-15-6-3-11(23)7-14(15)21/h3-7,24-25,28H,2,8-10H2,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	7.20	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of MEK1-mediated ERK2 T202/Y204 phosphorylation using biotinylated MBP as substrate preincubated for 30 mins measured after 100 mins by cR...				ACS Med Chem Lett 3: 416-421 (2012) Article DOI: 10.1021/ml300049d BindingDB Entry DOI: 10.7270/Q2GT5P80
					More data for this Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 1 (Homo sapiens (Human))	BDBM50391808 (CHEMBL2146896) Show SMILES OC1(CN2CCCC2)CN(C1)C(=O)c1ccc(F)c(F)c1Nc1ccc(I)cc1F Show InChI InChI=1S/C21H21F3IN3O2/c22-15-5-4-14(19(18(15)24)26-17-6-3-13(25)9-16(17)23)20(29)28-11-21(30,12-28)10-27-7-1-2-8-27/h3-6,9,26,30H,1-2,7-8,10-12H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	7.60	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of MEK1-mediated ERK2 T202/Y204 phosphorylation using biotinylated MBP as substrate preincubated for 30 mins measured after 100 mins by cR...				ACS Med Chem Lett 3: 416-421 (2012) Article DOI: 10.1021/ml300049d BindingDB Entry DOI: 10.7270/Q2GT5P80
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK2 (Homo sapiens (Human))	BDBM50402414 (CHEMBL2208031) Show SMILES C[C@H](N)C(=O)Nc1ccc(cc1)-c1ccnc(Nc2ccc(cc2)N2CCOCC2)n1 |r| Show InChI InChI=1S/C23H26N6O2/c1-16(24)22(30)26-18-4-2-17(3-5-18)21-10-11-25-23(28-21)27-19-6-8-20(9-7-19)29-12-14-31-15-13-29/h2-11,16H,12-15,24H2,1H3,(H,26,30)(H,25,27,28)/t16-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	8.70	n/a	n/a	n/a	n/a	n/a	n/a
Exelixis Curated by ChEMBL					Assay Description Inhibition of JAK2				Bioorg Med Chem Lett 22: 7653-8 (2012) Article DOI: 10.1016/j.bmcl.2012.10.007 BindingDB Entry DOI: 10.7270/Q2PZ59ZN
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK2 (Homo sapiens (Human))	BDBM50402410 (CHEMBL2207760) Show SMILES CCN1CCC[C@@H]1C(=O)Nc1ccc(cc1)-c1ccnc(Nc2ccc(cc2)N2CCOCC2)n1 |r| Show InChI InChI=1S/C27H32N6O2/c1-2-32-15-3-4-25(32)26(34)29-21-7-5-20(6-8-21)24-13-14-28-27(31-24)30-22-9-11-23(12-10-22)33-16-18-35-19-17-33/h5-14,25H,2-4,15-19H2,1H3,(H,29,34)(H,28,30,31)/t25-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	9.10	n/a	n/a	n/a	n/a	n/a	n/a
Exelixis Curated by ChEMBL					Assay Description Inhibition of JAK2				Bioorg Med Chem Lett 22: 7653-8 (2012) Article DOI: 10.1016/j.bmcl.2012.10.007 BindingDB Entry DOI: 10.7270/Q2PZ59ZN
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK2 (Homo sapiens (Human))	BDBM50402426 (CHEMBL2207767) Show SMILES CC(=O)Nc1ccc(cc1)-c1ccnc(Nc2cccc(NC(=O)c3ccccc3)c2)n1 Show InChI InChI=1S/C25H21N5O2/c1-17(31)27-20-12-10-18(11-13-20)23-14-15-26-25(30-23)29-22-9-5-8-21(16-22)28-24(32)19-6-3-2-4-7-19/h2-16H,1H3,(H,27,31)(H,28,32)(H,26,29,30)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	11.1	n/a	n/a	n/a	n/a	n/a	n/a
Exelixis Curated by ChEMBL					Assay Description Inhibition of JAK2				Bioorg Med Chem Lett 22: 7653-8 (2012) Article DOI: 10.1016/j.bmcl.2012.10.007 BindingDB Entry DOI: 10.7270/Q2PZ59ZN
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK2 (Homo sapiens (Human))	BDBM50402419 (CHEMBL2207764) Show SMILES CC(=O)Nc1ccc(cc1)-c1ccnc(Nc2cccc(NC(=O)c3c(Cl)cccc3Cl)c2)n1 Show InChI InChI=1S/C25H19Cl2N5O2/c1-15(33)29-17-10-8-16(9-11-17)22-12-13-28-25(32-22)31-19-5-2-4-18(14-19)30-24(34)23-20(26)6-3-7-21(23)27/h2-14H,1H3,(H,29,33)(H,30,34)(H,28,31,32)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	12.6	n/a	n/a	n/a	n/a	n/a	n/a
Exelixis Curated by ChEMBL					Assay Description Inhibition of JAK2				Bioorg Med Chem Lett 22: 7653-8 (2012) Article DOI: 10.1016/j.bmcl.2012.10.007 BindingDB Entry DOI: 10.7270/Q2PZ59ZN
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK2 (Homo sapiens (Human))	BDBM50402418 (CHEMBL2208023) Show SMILES CC(=O)Nc1ccc(cc1)-c1ccnc(Nc2ccccc2)n1 Show InChI InChI=1S/C18H16N4O/c1-13(23)20-16-9-7-14(8-10-16)17-11-12-19-18(22-17)21-15-5-3-2-4-6-15/h2-12H,1H3,(H,20,23)(H,19,21,22)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	12.8	n/a	n/a	n/a	n/a	n/a	n/a
Exelixis Curated by ChEMBL					Assay Description Inhibition of JAK2				Bioorg Med Chem Lett 22: 7653-8 (2012) Article DOI: 10.1016/j.bmcl.2012.10.007 BindingDB Entry DOI: 10.7270/Q2PZ59ZN
					More data for this Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 1 (Homo sapiens (Human))	BDBM50391806 (CHEMBL2146899) Show SMILES C[C@@H](N)C1(O)CN(C1)C(=O)c1ccc(F)c(F)c1Nc1ccc(I)cc1F |r| Show InChI InChI=1S/C18H17F3IN3O2/c1-9(23)18(27)7-25(8-18)17(26)11-3-4-12(19)15(21)16(11)24-14-5-2-10(22)6-13(14)20/h2-6,9,24,27H,7-8,23H2,1H3/t9-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	16	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of MEK1-mediated ERK2 T202/Y204 phosphorylation using biotinylated MBP as substrate preincubated for 30 mins measured after 100 mins by cR...				ACS Med Chem Lett 3: 416-421 (2012) Article DOI: 10.1021/ml300049d BindingDB Entry DOI: 10.7270/Q2GT5P80
					More data for this Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 1 (Homo sapiens (Human))	BDBM50391812 (CHEMBL2146885) Show SMILES OC(=O)c1ccc(F)c(F)c1Nc1ccc(I)cc1F Show InChI InChI=1S/C13H7F3INO2/c14-8-3-2-7(13(19)20)12(11(8)16)18-10-4-1-6(17)5-9(10)15/h1-5,18H,(H,19,20)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	19.5	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of MEK1-mediated ERK2 T202/Y204 phosphorylation using biotinylated MBP as substrate preincubated for 30 mins measured after 100 mins by cR...				ACS Med Chem Lett 3: 416-421 (2012) Article DOI: 10.1021/ml300049d BindingDB Entry DOI: 10.7270/Q2GT5P80
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-alpha/90-beta (Homo sapiens (Human))	BDBM50486034 (CHEMBL2204501) Show SMILES CC[C@H](C)Nc1cc(C(=O)NC2CC3CCC(C2)N3c2ccc(cn2)C(=O)C2CC2)c(C)cc1C(N)=O |r,TLB:19:18:14.15:12.11.17,10:11:14.15:18| Show InChI InChI=1S/C29H37N5O3/c1-4-17(3)32-25-14-23(16(2)11-24(25)28(30)36)29(37)33-20-12-21-8-9-22(13-20)34(21)26-10-7-19(15-31-26)27(35)18-5-6-18/h7,10-11,14-15,17-18,20-22,32H,4-6,8-9,12-13H2,1-3H3,(H2,30,36)(H,33,37)/t17-,20?,21?,22?/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	Article PubMed	n/a	n/a	21	n/a	n/a	n/a	n/a	n/a	n/a
Exelixis Inc Curated by ChEMBL					Assay Description Displacement of biotinylated geldanamycin from human His-tagged Hsp90 by TR-FRET assay				Bioorg Med Chem Lett 22: 5396-404 (2012) Article DOI: 10.1016/j.bmcl.2012.07.052 BindingDB Entry DOI: 10.7270/Q25M68KK
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-alpha/90-beta (Homo sapiens (Human))	BDBM50486035 (CHEMBL2204498) Show SMILES CC(C)Nc1cc(C(=O)NC2CC3CCC(C2)N3c2ccc(cn2)C(=O)C2CC2)c(C)cc1C(N)=O |TLB:18:17:13.14:11.10.16,9:10:13.14:17| Show InChI InChI=1S/C28H35N5O3/c1-15(2)31-24-13-22(16(3)10-23(24)27(29)35)28(36)32-19-11-20-7-8-21(12-19)33(20)25-9-6-18(14-30-25)26(34)17-4-5-17/h6,9-10,13-15,17,19-21,31H,4-5,7-8,11-12H2,1-3H3,(H2,29,35)(H,32,36)	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	21	n/a	n/a	n/a	n/a	n/a	n/a
Exelixis Inc Curated by ChEMBL					Assay Description Displacement of biotinylated geldanamycin from human His-tagged Hsp90 by TR-FRET assay				Bioorg Med Chem Lett 22: 5396-404 (2012) Article DOI: 10.1016/j.bmcl.2012.07.052 BindingDB Entry DOI: 10.7270/Q25M68KK
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-alpha/90-beta (Homo sapiens (Human))	BDBM50486033 (CHEMBL2204502) Show SMILES CC[C@@H](C)Nc1cc(C(=O)NC2CC3CCC(C2)N3c2ccc(cn2)C(=O)C2CC2)c(C)cc1C(N)=O |r,TLB:19:18:14.15:12.11.17,10:11:14.15:18| Show InChI InChI=1S/C29H37N5O3/c1-4-17(3)32-25-14-23(16(2)11-24(25)28(30)36)29(37)33-20-12-21-8-9-22(13-20)34(21)26-10-7-19(15-31-26)27(35)18-5-6-18/h7,10-11,14-15,17-18,20-22,32H,4-6,8-9,12-13H2,1-3H3,(H2,30,36)(H,33,37)/t17-,20?,21?,22?/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	Article PubMed	n/a	n/a	24	n/a	n/a	n/a	n/a	n/a	n/a
Exelixis Inc Curated by ChEMBL					Assay Description Displacement of biotinylated geldanamycin from human His-tagged Hsp90 by TR-FRET assay				Bioorg Med Chem Lett 22: 5396-404 (2012) Article DOI: 10.1016/j.bmcl.2012.07.052 BindingDB Entry DOI: 10.7270/Q25M68KK
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-alpha/90-beta (Homo sapiens (Human))	BDBM50486032 (CHEMBL2204497) Show SMILES CCCNc1cc(C(=O)NC2CC3CCC(C2)N3c2ccc(cn2)C(=O)C2CC2)c(C)cc1C(N)=O |TLB:18:17:13.14:11.10.16,9:10:13.14:17| Show InChI InChI=1S/C28H35N5O3/c1-3-10-30-24-14-22(16(2)11-23(24)27(29)35)28(36)32-19-12-20-7-8-21(13-19)33(20)25-9-6-18(15-31-25)26(34)17-4-5-17/h6,9,11,14-15,17,19-21,30H,3-5,7-8,10,12-13H2,1-2H3,(H2,29,35)(H,32,36)	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	24	n/a	n/a	n/a	n/a	n/a	n/a
Exelixis Inc Curated by ChEMBL					Assay Description Displacement of biotinylated geldanamycin from human His-tagged Hsp90 by TR-FRET assay				Bioorg Med Chem Lett 22: 5396-404 (2012) Article DOI: 10.1016/j.bmcl.2012.07.052 BindingDB Entry DOI: 10.7270/Q25M68KK
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-alpha/90-beta (Homo sapiens (Human))	BDBM50486036 (CHEMBL2204496) Show SMILES CCC(CC)Nc1cc(C(=O)NC2CC3CCC(C2)N3c2ccc(cn2)C(=O)C2CC2)c(C)cc1C(N)=O |TLB:20:19:15.16:13.12.18,11:12:15.16:19| Show InChI InChI=1S/C30H39N5O3/c1-4-20(5-2)33-26-15-24(17(3)12-25(26)29(31)37)30(38)34-21-13-22-9-10-23(14-21)35(22)27-11-8-19(16-32-27)28(36)18-6-7-18/h8,11-12,15-16,18,20-23,33H,4-7,9-10,13-14H2,1-3H3,(H2,31,37)(H,34,38)	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	25	n/a	n/a	n/a	n/a	n/a	n/a
Exelixis Inc Curated by ChEMBL					Assay Description Displacement of biotinylated geldanamycin from human His-tagged Hsp90 by TR-FRET assay				Bioorg Med Chem Lett 22: 5396-404 (2012) Article DOI: 10.1016/j.bmcl.2012.07.052 BindingDB Entry DOI: 10.7270/Q25M68KK
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-alpha/90-beta (Homo sapiens (Human))	BDBM50486041 (CHEMBL2204500) Show SMILES Cc1cc(C(N)=O)c(NCC2CC2)cc1C(=O)NC1CC2CCC(C1)N2c1ccc(cn1)C(=O)C1CC1 |TLB:26:25:21.22:19.18.24,17:18:21.22:25| Show InChI InChI=1S/C29H35N5O3/c1-16-10-24(28(30)36)25(31-14-17-2-3-17)13-23(16)29(37)33-20-11-21-7-8-22(12-20)34(21)26-9-6-19(15-32-26)27(35)18-4-5-18/h6,9-10,13,15,17-18,20-22,31H,2-5,7-8,11-12,14H2,1H3,(H2,30,36)(H,33,37)	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	25	n/a	n/a	n/a	n/a	n/a	n/a
Exelixis Inc Curated by ChEMBL					Assay Description Displacement of biotinylated geldanamycin from human His-tagged Hsp90 by TR-FRET assay				Bioorg Med Chem Lett 22: 5396-404 (2012) Article DOI: 10.1016/j.bmcl.2012.07.052 BindingDB Entry DOI: 10.7270/Q25M68KK
					More data for this Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 1 (Homo sapiens (Human))	BDBM50391797 (CHEMBL2146890) Show SMILES OCC1(O)CN(C1)C(=O)c1ccc(F)c(F)c1Nc1ccc(I)cc1F Show InChI InChI=1S/C17H14F3IN2O3/c18-11-3-2-10(16(25)23-6-17(26,7-23)8-24)15(14(11)20)22-13-4-1-9(21)5-12(13)19/h1-5,22,24,26H,6-8H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	27	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of MEK1-mediated ERK2 T202/Y204 phosphorylation using biotinylated MBP as substrate preincubated for 30 mins measured after 100 mins by cR...				ACS Med Chem Lett 3: 416-421 (2012) Article DOI: 10.1021/ml300049d BindingDB Entry DOI: 10.7270/Q2GT5P80
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-alpha/90-beta (Homo sapiens (Human))	BDBM50486042 (CHEMBL2204499) Show SMILES Cc1cc(C(N)=O)c(NC2CCCC2)cc1C(=O)NC1CC2CCC(C1)N2c1ccc(cn1)C(=O)C1CC1 |TLB:27:26:22.23:20.19.25,18:19:22.23:26| Show InChI InChI=1S/C30H37N5O3/c1-17-12-25(29(31)37)26(33-20-4-2-3-5-20)15-24(17)30(38)34-21-13-22-9-10-23(14-21)35(22)27-11-8-19(16-32-27)28(36)18-6-7-18/h8,11-12,15-16,18,20-23,33H,2-7,9-10,13-14H2,1H3,(H2,31,37)(H,34,38)	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	27	n/a	n/a	n/a	n/a	n/a	n/a
Exelixis Inc Curated by ChEMBL					Assay Description Displacement of biotinylated geldanamycin from human His-tagged Hsp90 by TR-FRET assay				Bioorg Med Chem Lett 22: 5396-404 (2012) Article DOI: 10.1016/j.bmcl.2012.07.052 BindingDB Entry DOI: 10.7270/Q25M68KK
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-alpha/90-beta (Homo sapiens (Human))	BDBM50486043 (CHEMBL2204504) Show SMILES CCC(CC)Nc1cc(C(=O)NC2CC3CCC(C2)N3c2ccc(cn2)C(C)=O)c(C)cc1C(N)=O |TLB:20:19:15.16:13.12.18,11:12:15.16:19| Show InChI InChI=1S/C28H37N5O3/c1-5-19(6-2)31-25-14-23(16(3)11-24(25)27(29)35)28(36)32-20-12-21-8-9-22(13-20)33(21)26-10-7-18(15-30-26)17(4)34/h7,10-11,14-15,19-22,31H,5-6,8-9,12-13H2,1-4H3,(H2,29,35)(H,32,36)	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	28	n/a	n/a	n/a	n/a	n/a	n/a
Exelixis Inc Curated by ChEMBL					Assay Description Displacement of biotinylated geldanamycin from human His-tagged Hsp90 by TR-FRET assay				Bioorg Med Chem Lett 22: 5396-404 (2012) Article DOI: 10.1016/j.bmcl.2012.07.052 BindingDB Entry DOI: 10.7270/Q25M68KK
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-alpha/90-beta (Homo sapiens (Human))	BDBM50486037 (CHEMBL2204503) Show SMILES CCC(CC)Nc1cc(ccc1C(N)=O)C(=O)NC1CC2CCC(C1)N2c1ccc(cn1)C(C)=O |TLB:26:25:21.22:19.18.24,17:18:21.22:25| Show InChI InChI=1S/C27H35N5O3/c1-4-19(5-2)30-24-12-17(6-10-23(24)26(28)34)27(35)31-20-13-21-8-9-22(14-20)32(21)25-11-7-18(15-29-25)16(3)33/h6-7,10-12,15,19-22,30H,4-5,8-9,13-14H2,1-3H3,(H2,28,34)(H,31,35)	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	38	n/a	n/a	n/a	n/a	n/a	n/a
Exelixis Inc Curated by ChEMBL					Assay Description Displacement of biotinylated geldanamycin from human His-tagged Hsp90 by TR-FRET assay				Bioorg Med Chem Lett 22: 5396-404 (2012) Article DOI: 10.1016/j.bmcl.2012.07.052 BindingDB Entry DOI: 10.7270/Q25M68KK
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK2 (Homo sapiens (Human))	BDBM50402423 (CHEMBL2208029) Show SMILES CC(=O)Nc1ccc(cc1)-c1nc(Nc2ccc(cc2)N2CCOCC2)ncc1C(F)(F)F Show InChI InChI=1S/C23H22F3N5O2/c1-15(32)28-17-4-2-16(3-5-17)21-20(23(24,25)26)14-27-22(30-21)29-18-6-8-19(9-7-18)31-10-12-33-13-11-31/h2-9,14H,10-13H2,1H3,(H,28,32)(H,27,29,30)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	39.6	n/a	n/a	n/a	n/a	n/a	n/a
Exelixis Curated by ChEMBL					Assay Description Inhibition of JAK2				Bioorg Med Chem Lett 22: 7653-8 (2012) Article DOI: 10.1016/j.bmcl.2012.10.007 BindingDB Entry DOI: 10.7270/Q2PZ59ZN
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-alpha/90-beta (Homo sapiens (Human))	BDBM50486038 (CHEMBL2204525) Show SMILES CC(=O)c1ccc(nc1)N1C2CCC1CC(C2)NC(=O)c1ccc(C(N)=O)c(NCC2CC2)c1 |TLB:6:9:11.12:16.15.14,THB:17:15:11.12:9| Show InChI InChI=1S/C26H31N5O3/c1-15(32)18-5-9-24(29-14-18)31-20-6-7-21(31)12-19(11-20)30-26(34)17-4-8-22(25(27)33)23(10-17)28-13-16-2-3-16/h4-5,8-10,14,16,19-21,28H,2-3,6-7,11-13H2,1H3,(H2,27,33)(H,30,34)	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	40	n/a	n/a	n/a	n/a	n/a	n/a
Exelixis Inc Curated by ChEMBL					Assay Description Displacement of biotinylated geldanamycin from human His-tagged Hsp90 by TR-FRET assay				Bioorg Med Chem Lett 22: 5396-404 (2012) Article DOI: 10.1016/j.bmcl.2012.07.052 BindingDB Entry DOI: 10.7270/Q25M68KK
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-alpha/90-beta (Homo sapiens (Human))	BDBM50486045 (CHEMBL2204520) Show SMILES C[C@H](NC(=O)c1ccc(nc1)N1C2CCC1CC(C2)NC(=O)c1ccc(C(N)=O)c(NCC2CC2)c1)c1ccc(cc1)N1CCN(C)CC1 |r,TLB:8:11:13.14:18.17.16,THB:19:17:13.14:11| Show InChI InChI=1S/C38H48N8O3/c1-24(26-5-9-30(10-6-26)45-17-15-44(2)16-18-45)42-38(49)28-8-14-35(41-23-28)46-31-11-12-32(46)21-29(20-31)43-37(48)27-7-13-33(36(39)47)34(19-27)40-22-25-3-4-25/h5-10,13-14,19,23-25,29,31-32,40H,3-4,11-12,15-18,20-22H2,1-2H3,(H2,39,47)(H,42,49)(H,43,48)/t24-,29?,31?,32?/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	42	n/a	n/a	n/a	n/a	n/a	n/a
Exelixis Inc Curated by ChEMBL					Assay Description Inhibition of Hsp90 in human A549 cells assessed as Raf1 degradation after 24 hrs by Western blot analysis				Bioorg Med Chem Lett 22: 5396-404 (2012) Article DOI: 10.1016/j.bmcl.2012.07.052 BindingDB Entry DOI: 10.7270/Q25M68KK
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-alpha/90-beta (Homo sapiens (Human))	BDBM50486043 (CHEMBL2204504) Show SMILES CCC(CC)Nc1cc(C(=O)NC2CC3CCC(C2)N3c2ccc(cn2)C(C)=O)c(C)cc1C(N)=O |TLB:20:19:15.16:13.12.18,11:12:15.16:19| Show InChI InChI=1S/C28H37N5O3/c1-5-19(6-2)31-25-14-23(16(3)11-24(25)27(29)35)28(36)32-20-12-21-8-9-22(13-20)33(21)26-10-7-18(15-30-26)17(4)34/h7,10-11,14-15,19-22,31H,5-6,8-9,12-13H2,1-4H3,(H2,29,35)(H,32,36)	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	44	n/a	n/a	n/a	n/a	n/a	n/a
Exelixis Inc Curated by ChEMBL					Assay Description Inhibition of Hsp90 in human NCI-N87 cells assessed as Her2 degradation after 24 hrs by Western blot analysis				Bioorg Med Chem Lett 22: 5396-404 (2012) Article DOI: 10.1016/j.bmcl.2012.07.052 BindingDB Entry DOI: 10.7270/Q25M68KK
					More data for this Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 1 (Homo sapiens (Human))	BDBM50391809 (CHEMBL2146887) Show SMILES OC1CN(C1)C(=O)c1ccc(F)c(F)c1Nc1ccc(I)cc1F Show InChI InChI=1S/C16H12F3IN2O2/c17-11-3-2-10(16(24)22-6-9(23)7-22)15(14(11)19)21-13-4-1-8(20)5-12(13)18/h1-5,9,21,23H,6-7H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	44	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of MEK1-mediated ERK2 T202/Y204 phosphorylation using biotinylated MBP as substrate preincubated for 30 mins measured after 100 mins by cR...				ACS Med Chem Lett 3: 416-421 (2012) Article DOI: 10.1021/ml300049d BindingDB Entry DOI: 10.7270/Q2GT5P80
					More data for this Ligand-Target Pair				3D Structure (crystal)
Heat shock protein HSP 90-alpha/90-beta (Homo sapiens (Human))	BDBM50486037 (CHEMBL2204503) Show SMILES CCC(CC)Nc1cc(ccc1C(N)=O)C(=O)NC1CC2CCC(C1)N2c1ccc(cn1)C(C)=O |TLB:26:25:21.22:19.18.24,17:18:21.22:25| Show InChI InChI=1S/C27H35N5O3/c1-4-19(5-2)30-24-12-17(6-10-23(24)26(28)34)27(35)31-20-13-21-8-9-22(14-20)32(21)25-11-7-18(15-29-25)16(3)33/h6-7,10-12,15,19-22,30H,4-5,8-9,13-14H2,1-3H3,(H2,28,34)(H,31,35)	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	52	n/a	n/a	n/a	n/a	n/a	n/a
Exelixis Inc Curated by ChEMBL					Assay Description Inhibition of Hsp90 in human NCI-N87 cells assessed as Her2 degradation after 24 hrs by Western blot analysis				Bioorg Med Chem Lett 22: 5396-404 (2012) Article DOI: 10.1016/j.bmcl.2012.07.052 BindingDB Entry DOI: 10.7270/Q25M68KK
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-alpha/90-beta (Homo sapiens (Human))	BDBM50486052 (CHEMBL2204518) Show SMILES C[C@H](NC(=O)c1ccc(nc1)N1C2CCC1CC(C2)NC(=O)c1cc(C)c(cc1C)C(N)=O)c1ccc(cc1)N1CCN(C)CC1 |r,TLB:8:11:13.14:18.17.16,THB:19:17:13.14:11| Show InChI InChI=1S/C36H45N7O3/c1-22-18-32(23(2)17-31(22)34(37)44)36(46)40-27-19-29-10-11-30(20-27)43(29)33-12-7-26(21-38-33)35(45)39-24(3)25-5-8-28(9-6-25)42-15-13-41(4)14-16-42/h5-9,12,17-18,21,24,27,29-30H,10-11,13-16,19-20H2,1-4H3,(H2,37,44)(H,39,45)(H,40,46)/t24-,27?,29?,30?/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	53	n/a	n/a	n/a	n/a	n/a	n/a
Exelixis Inc Curated by ChEMBL					Assay Description Displacement of biotinylated geldanamycin from human His-tagged Hsp90 by TR-FRET assay				Bioorg Med Chem Lett 22: 5396-404 (2012) Article DOI: 10.1016/j.bmcl.2012.07.052 BindingDB Entry DOI: 10.7270/Q25M68KK
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-alpha/90-beta (Homo sapiens (Human))	BDBM50486033 (CHEMBL2204502) Show SMILES CC[C@@H](C)Nc1cc(C(=O)NC2CC3CCC(C2)N3c2ccc(cn2)C(=O)C2CC2)c(C)cc1C(N)=O |r,TLB:19:18:14.15:12.11.17,10:11:14.15:18| Show InChI InChI=1S/C29H37N5O3/c1-4-17(3)32-25-14-23(16(2)11-24(25)28(30)36)29(37)33-20-12-21-8-9-22(13-20)34(21)26-10-7-19(15-31-26)27(35)18-5-6-18/h7,10-11,14-15,17-18,20-22,32H,4-6,8-9,12-13H2,1-3H3,(H2,30,36)(H,33,37)/t17-,20?,21?,22?/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	Article PubMed	n/a	n/a	56	n/a	n/a	n/a	n/a	n/a	n/a
Exelixis Inc Curated by ChEMBL					Assay Description Inhibition of Hsp90 in human NCI-N87 cells assessed as Her2 degradation after 24 hrs by Western blot analysis				Bioorg Med Chem Lett 22: 5396-404 (2012) Article DOI: 10.1016/j.bmcl.2012.07.052 BindingDB Entry DOI: 10.7270/Q25M68KK
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-alpha/90-beta (Homo sapiens (Human))	BDBM50486046 (CHEMBL2204519) Show SMILES C[C@H](NC(=O)c1ccc(nc1)N1C2CCC1CC(C2)NC(=O)c1ccc(C(N)=O)c(NC2CCC2)c1)c1ccc(cc1)N1CCN(C)CC1 |r,TLB:8:11:13.14:18.17.16,THB:19:17:13.14:11| Show InChI InChI=1S/C38H48N8O3/c1-24(25-6-10-30(11-7-25)45-18-16-44(2)17-19-45)41-38(49)27-9-15-35(40-23-27)46-31-12-13-32(46)22-29(21-31)43-37(48)26-8-14-33(36(39)47)34(20-26)42-28-4-3-5-28/h6-11,14-15,20,23-24,28-29,31-32,42H,3-5,12-13,16-19,21-22H2,1-2H3,(H2,39,47)(H,41,49)(H,43,48)/t24-,29?,31?,32?/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	59	n/a	n/a	n/a	n/a	n/a	n/a
Exelixis Inc Curated by ChEMBL					Assay Description Inhibition of Hsp90 in human A549 cells assessed as Raf1 degradation after 24 hrs by Western blot analysis				Bioorg Med Chem Lett 22: 5396-404 (2012) Article DOI: 10.1016/j.bmcl.2012.07.052 BindingDB Entry DOI: 10.7270/Q25M68KK
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK3 (Homo sapiens (Human))	BDBM50402421 (CHEMBL2208035) Show SMILES O=C(Nc1ccc(cc1)-c1ccnc(Nc2ccc(cc2)N2CCOCC2)n1)[C@H]1CCC(=O)N1 |r| Show InChI InChI=1S/C25H26N6O3/c32-23-10-9-22(29-23)24(33)27-18-3-1-17(2-4-18)21-11-12-26-25(30-21)28-19-5-7-20(8-6-19)31-13-15-34-16-14-31/h1-8,11-12,22H,9-10,13-16H2,(H,27,33)(H,29,32)(H,26,28,30)/t22-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	61.7	n/a	n/a	n/a	n/a	n/a	n/a
Exelixis Curated by ChEMBL					Assay Description Inhibition of JAK3				Bioorg Med Chem Lett 22: 7653-8 (2012) Article DOI: 10.1016/j.bmcl.2012.10.007 BindingDB Entry DOI: 10.7270/Q2PZ59ZN
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-alpha/90-beta (Homo sapiens (Human))	BDBM50486045 (CHEMBL2204520) Show SMILES C[C@H](NC(=O)c1ccc(nc1)N1C2CCC1CC(C2)NC(=O)c1ccc(C(N)=O)c(NCC2CC2)c1)c1ccc(cc1)N1CCN(C)CC1 |r,TLB:8:11:13.14:18.17.16,THB:19:17:13.14:11| Show InChI InChI=1S/C38H48N8O3/c1-24(26-5-9-30(10-6-26)45-17-15-44(2)16-18-45)42-38(49)28-8-14-35(41-23-28)46-31-11-12-32(46)21-29(20-31)43-37(48)27-7-13-33(36(39)47)34(19-27)40-22-25-3-4-25/h5-10,13-14,19,23-25,29,31-32,40H,3-4,11-12,15-18,20-22H2,1-2H3,(H2,39,47)(H,42,49)(H,43,48)/t24-,29?,31?,32?/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	80	n/a	n/a	n/a	n/a	n/a	n/a
Exelixis Inc Curated by ChEMBL					Assay Description Displacement of biotinylated geldanamycin from human His-tagged Hsp90 by TR-FRET assay				Bioorg Med Chem Lett 22: 5396-404 (2012) Article DOI: 10.1016/j.bmcl.2012.07.052 BindingDB Entry DOI: 10.7270/Q25M68KK
					More data for this Ligand-Target Pair

Displayed 1 to 50 (of 175 total )  |  Next  |  Last  >>

Jump to: