Compile Data Set for Download or QSAR

Found 148 hits with Last Name = 'tichkule' and Initial = 'r'   

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))	BDBM19130 ((2E,4E,6R)-7-[4-(dimethylamino)phenyl]-N-hydroxy-4...) Show SMILES CC(C=CC(=O)NO)C=C(C)C(=O)c1ccc(cc1)N(C)C |w:8.7,2.1| Show InChI InChI=1S/C17H22N2O3/c1-12(5-10-16(20)18-22)11-13(2)17(21)14-6-8-15(9-7-14)19(3)4/h5-12,22H,1-4H3,(H,18,20)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	3	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for Biomedical Research Curated by ChEMBL					Assay Description Inhibition of human HDAC1 using rhodamine as substrate after 1 hrs by fluorescence assay				Bioorg Med Chem 19: 4626-34 (2011) Article DOI: 10.1016/j.bmc.2011.06.030 BindingDB Entry DOI: 10.7270/Q2319W8N
					More data for this Ligand-Target Pair
Histone deacetylase 2 (Homo sapiens (Human))	BDBM19130 ((2E,4E,6R)-7-[4-(dimethylamino)phenyl]-N-hydroxy-4...) Show SMILES CC(C=CC(=O)NO)C=C(C)C(=O)c1ccc(cc1)N(C)C |w:8.7,2.1| Show InChI InChI=1S/C17H22N2O3/c1-12(5-10-16(20)18-22)11-13(2)17(21)14-6-8-15(9-7-14)19(3)4/h5-12,22H,1-4H3,(H,18,20)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	4	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for Biomedical Research Curated by ChEMBL					Assay Description Inhibition of human HDAC2 using rhodamine as substrate after 1 hrs by fluorescence assay				Bioorg Med Chem 19: 4626-34 (2011) Article DOI: 10.1016/j.bmc.2011.06.030 BindingDB Entry DOI: 10.7270/Q2319W8N
					More data for this Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 11 (Homo sapiens (Human))	BDBM395942 (US10308660, Example 18) Show SMILES C[C@H]1C[C@@H](N)C2(C1)CCN(CC2)c1nc(N)c(Sc2cccnc2C(F)(F)F)c(=O)n1C |r| Show InChI InChI=1S/C21H27F3N6OS/c1-12-10-14(25)20(11-12)5-8-30(9-6-20)19-28-17(26)15(18(31)29(19)2)32-13-4-3-7-27-16(13)21(22,23)24/h3-4,7,12,14H,5-6,8-11,25-26H2,1-2H3/t12-,14+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	4	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of SHP2 in human KYSE520 cells assessed as reduction in ERK phosphorylation after 2 hrs by SureFire p-ERK assay				J Med Chem 62: 1793-1802 (2019) Article DOI: 10.1021/acs.jmedchem.8b01726 BindingDB Entry DOI: 10.7270/Q29K4FQK
					More data for this Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 11 (Homo sapiens (Human))	BDBM395942 (US10308660, Example 18) Show SMILES C[C@H]1C[C@@H](N)C2(C1)CCN(CC2)c1nc(N)c(Sc2cccnc2C(F)(F)F)c(=O)n1C |r| Show InChI InChI=1S/C21H27F3N6OS/c1-12-10-14(25)20(11-12)5-8-30(9-6-20)19-28-17(26)15(18(31)29(19)2)32-13-4-3-7-27-16(13)21(22,23)24/h3-4,7,12,14H,5-6,8-11,25-26H2,1-2H3/t12-,14+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	4	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of SHP2 in human KYSE520 cells assessed as reduction in ERK phosphorylation after 2 hrs by SureFire p-ERK assay				J Med Chem 62: 1793-1802 (2019) Article DOI: 10.1021/acs.jmedchem.8b01726 BindingDB Entry DOI: 10.7270/Q29K4FQK
					More data for this Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 11 (Homo sapiens (Human))	BDBM395965 (US10308660, Example 41) Show SMILES C[C@@H]1CC2(CCN(CC2)c2nc(N)c(Sc3cccnc3C(F)(F)F)c(=O)n2C)[C@H](N)[C@H]1F |r| Show InChI InChI=1S/C21H26F4N6OS/c1-11-10-20(15(26)13(11)22)5-8-31(9-6-20)19-29-17(27)14(18(32)30(19)2)33-12-4-3-7-28-16(12)21(23,24)25/h3-4,7,11,13,15H,5-6,8-10,26-27H2,1-2H3/t11-,13+,15-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	5	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of SHP2 in human KYSE520 cells assessed as reduction in ERK phosphorylation after 2 hrs by SureFire p-ERK assay				J Med Chem 62: 1793-1802 (2019) Article DOI: 10.1021/acs.jmedchem.8b01726 BindingDB Entry DOI: 10.7270/Q29K4FQK
					More data for this Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 11 (Homo sapiens (Human))	BDBM395936 (US10308660, Example 12) Show SMILES C[C@@H]1OCC2(CCN(CC2)c2nc(N)c(Sc3cccc(Cl)c3Cl)c(=O)n2C)[C@@H]1N |r| Show InChI InChI=1S/C20H25Cl2N5O2S/c1-11-16(23)20(10-29-11)6-8-27(9-7-20)19-25-17(24)15(18(28)26(19)2)30-13-5-3-4-12(21)14(13)22/h3-5,11,16H,6-10,23-24H2,1-2H3/t11-,16+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	5	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of SHP2 in human KYSE520 cells assessed as reduction in ERK phosphorylation after 2 hrs by SureFire p-ERK assay				J Med Chem 62: 1793-1802 (2019) Article DOI: 10.1021/acs.jmedchem.8b01726 BindingDB Entry DOI: 10.7270/Q29K4FQK
					More data for this Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 11 (Homo sapiens (Human))	BDBM395965 (US10308660, Example 41) Show SMILES C[C@@H]1CC2(CCN(CC2)c2nc(N)c(Sc3cccnc3C(F)(F)F)c(=O)n2C)[C@H](N)[C@H]1F |r| Show InChI InChI=1S/C21H26F4N6OS/c1-11-10-20(15(26)13(11)22)5-8-31(9-6-20)19-29-17(27)14(18(32)30(19)2)33-12-4-3-7-28-16(12)21(23,24)25/h3-4,7,11,13,15H,5-6,8-10,26-27H2,1-2H3/t11-,13+,15-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	5	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of SHP2 in human KYSE520 cells assessed as reduction in ERK phosphorylation after 2 hrs by SureFire p-ERK assay				J Med Chem 62: 1793-1802 (2019) Article DOI: 10.1021/acs.jmedchem.8b01726 BindingDB Entry DOI: 10.7270/Q29K4FQK
					More data for this Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 11 (Homo sapiens (Human))	BDBM395936 (US10308660, Example 12) Show SMILES C[C@@H]1OCC2(CCN(CC2)c2nc(N)c(Sc3cccc(Cl)c3Cl)c(=O)n2C)[C@@H]1N |r| Show InChI InChI=1S/C20H25Cl2N5O2S/c1-11-16(23)20(10-29-11)6-8-27(9-7-20)19-25-17(24)15(18(28)26(19)2)30-13-5-3-4-12(21)14(13)22/h3-5,11,16H,6-10,23-24H2,1-2H3/t11-,16+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	5	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of human 6His-tagged SHP2 (1 to 525 residues) expressed in Escherichia coli BL21 Star (DE3) using DiFMUP as surrogate substrate as preincu...				J Med Chem 62: 1793-1802 (2019) Article DOI: 10.1021/acs.jmedchem.8b01726 BindingDB Entry DOI: 10.7270/Q29K4FQK
					More data for this Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 11 (Homo sapiens (Human))	BDBM395936 (US10308660, Example 12) Show SMILES C[C@@H]1OCC2(CCN(CC2)c2nc(N)c(Sc3cccc(Cl)c3Cl)c(=O)n2C)[C@@H]1N |r| Show InChI InChI=1S/C20H25Cl2N5O2S/c1-11-16(23)20(10-29-11)6-8-27(9-7-20)19-25-17(24)15(18(28)26(19)2)30-13-5-3-4-12(21)14(13)22/h3-5,11,16H,6-10,23-24H2,1-2H3/t11-,16+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	5	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of human 6His-tagged SHP2 (1 to 525 residues) expressed in Escherichia coli BL21 Star (DE3) using DiFMUP as surrogate substrate as preincu...				J Med Chem 62: 1793-1802 (2019) Article DOI: 10.1021/acs.jmedchem.8b01726 BindingDB Entry DOI: 10.7270/Q29K4FQK
					More data for this Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 11 (Homo sapiens (Human))	BDBM395936 (US10308660, Example 12) Show SMILES C[C@@H]1OCC2(CCN(CC2)c2nc(N)c(Sc3cccc(Cl)c3Cl)c(=O)n2C)[C@@H]1N |r| Show InChI InChI=1S/C20H25Cl2N5O2S/c1-11-16(23)20(10-29-11)6-8-27(9-7-20)19-25-17(24)15(18(28)26(19)2)30-13-5-3-4-12(21)14(13)22/h3-5,11,16H,6-10,23-24H2,1-2H3/t11-,16+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	5	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of SHP2 in human KYSE520 cells assessed as reduction in ERK phosphorylation after 2 hrs by SureFire p-ERK assay				J Med Chem 62: 1793-1802 (2019) Article DOI: 10.1021/acs.jmedchem.8b01726 BindingDB Entry DOI: 10.7270/Q29K4FQK
					More data for this Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 11 (Homo sapiens (Human))	BDBM395956 (US10308660, Example 32) Show SMILES C[C@@H]1OCC2(CCN(CC2)c2nc(N)c(Sc3ccnc(C4CC4)c3Cl)c(=O)n2C)[C@@H]1N |r| Show InChI InChI=1S/C22H29ClN6O2S/c1-12-18(24)22(11-31-12)6-9-29(10-7-22)21-27-19(25)17(20(30)28(21)2)32-14-5-8-26-16(15(14)23)13-3-4-13/h5,8,12-13,18H,3-4,6-7,9-11,24-25H2,1-2H3/t12-,18+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of SHP2 in human KYSE520 cells assessed as reduction in ERK phosphorylation after 2 hrs by SureFire p-ERK assay				J Med Chem 62: 1793-1802 (2019) Article DOI: 10.1021/acs.jmedchem.8b01726 BindingDB Entry DOI: 10.7270/Q29K4FQK
					More data for this Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 11 (Homo sapiens (Human))	BDBM395956 (US10308660, Example 32) Show SMILES C[C@@H]1OCC2(CCN(CC2)c2nc(N)c(Sc3ccnc(C4CC4)c3Cl)c(=O)n2C)[C@@H]1N |r| Show InChI InChI=1S/C22H29ClN6O2S/c1-12-18(24)22(11-31-12)6-9-29(10-7-22)21-27-19(25)17(20(30)28(21)2)32-14-5-8-26-16(15(14)23)13-3-4-13/h5,8,12-13,18H,3-4,6-7,9-11,24-25H2,1-2H3/t12-,18+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of SHP2 in human KYSE520 cells assessed as reduction in ERK phosphorylation after 2 hrs by SureFire p-ERK assay				J Med Chem 62: 1793-1802 (2019) Article DOI: 10.1021/acs.jmedchem.8b01726 BindingDB Entry DOI: 10.7270/Q29K4FQK
					More data for this Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 11 (Homo sapiens (Human))	BDBM395926 (6-amino-2-(4-(aminomethyl)-4-methylpiperidin-1-yl)...) Show SMILES Cn1c(nc(N)c(Sc2cccc(Cl)c2Cl)c1=O)N1CCC(C)(CN)CC1 Show InChI InChI=1S/C18H23Cl2N5OS/c1-18(10-21)6-8-25(9-7-18)17-23-15(22)14(16(26)24(17)2)27-12-5-3-4-11(19)13(12)20/h3-5H,6-10,21-22H2,1-2H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	12	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of human 6His-tagged SHP2 (1 to 525 residues) expressed in Escherichia coli BL21 Star (DE3) using DiFMUP as surrogate substrate as preincu...				J Med Chem 62: 1793-1802 (2019) Article DOI: 10.1021/acs.jmedchem.8b01726 BindingDB Entry DOI: 10.7270/Q29K4FQK
					More data for this Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 11 (Homo sapiens (Human))	BDBM395926 (6-amino-2-(4-(aminomethyl)-4-methylpiperidin-1-yl)...) Show SMILES Cn1c(nc(N)c(Sc2cccc(Cl)c2Cl)c1=O)N1CCC(C)(CN)CC1 Show InChI InChI=1S/C18H23Cl2N5OS/c1-18(10-21)6-8-25(9-7-18)17-23-15(22)14(16(26)24(17)2)27-12-5-3-4-11(19)13(12)20/h3-5H,6-10,21-22H2,1-2H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	12	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of human 6His-tagged SHP2 (1 to 525 residues) expressed in Escherichia coli BL21 Star (DE3) using DiFMUP as surrogate substrate as preincu...				J Med Chem 62: 1793-1802 (2019) Article DOI: 10.1021/acs.jmedchem.8b01726 BindingDB Entry DOI: 10.7270/Q29K4FQK
					More data for this Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 11 (Homo sapiens (Human))	BDBM395956 (US10308660, Example 32) Show SMILES C[C@@H]1OCC2(CCN(CC2)c2nc(N)c(Sc3ccnc(C4CC4)c3Cl)c(=O)n2C)[C@@H]1N |r| Show InChI InChI=1S/C22H29ClN6O2S/c1-12-18(24)22(11-31-12)6-9-29(10-7-22)21-27-19(25)17(20(30)28(21)2)32-14-5-8-26-16(15(14)23)13-3-4-13/h5,8,12-13,18H,3-4,6-7,9-11,24-25H2,1-2H3/t12-,18+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	14	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of human 6His-tagged SHP2 (1 to 525 residues) expressed in Escherichia coli BL21 Star (DE3) using DiFMUP as surrogate substrate as preincu...				J Med Chem 62: 1793-1802 (2019) Article DOI: 10.1021/acs.jmedchem.8b01726 BindingDB Entry DOI: 10.7270/Q29K4FQK
					More data for this Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 11 (Homo sapiens (Human))	BDBM395956 (US10308660, Example 32) Show SMILES C[C@@H]1OCC2(CCN(CC2)c2nc(N)c(Sc3ccnc(C4CC4)c3Cl)c(=O)n2C)[C@@H]1N |r| Show InChI InChI=1S/C22H29ClN6O2S/c1-12-18(24)22(11-31-12)6-9-29(10-7-22)21-27-19(25)17(20(30)28(21)2)32-14-5-8-26-16(15(14)23)13-3-4-13/h5,8,12-13,18H,3-4,6-7,9-11,24-25H2,1-2H3/t12-,18+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	14	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of human 6His-tagged SHP2 (1 to 525 residues) expressed in Escherichia coli BL21 Star (DE3) using DiFMUP as surrogate substrate as preincu...				J Med Chem 62: 1793-1802 (2019) Article DOI: 10.1021/acs.jmedchem.8b01726 BindingDB Entry DOI: 10.7270/Q29K4FQK
					More data for this Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 11 (Homo sapiens (Human))	BDBM395965 (US10308660, Example 41) Show SMILES C[C@@H]1CC2(CCN(CC2)c2nc(N)c(Sc3cccnc3C(F)(F)F)c(=O)n2C)[C@H](N)[C@H]1F |r| Show InChI InChI=1S/C21H26F4N6OS/c1-11-10-20(15(26)13(11)22)5-8-31(9-6-20)19-29-17(27)14(18(32)30(19)2)33-12-4-3-7-28-16(12)21(23,24)25/h3-4,7,11,13,15H,5-6,8-10,26-27H2,1-2H3/t11-,13+,15-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	18	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of human 6His-tagged SHP2 (1 to 525 residues) expressed in Escherichia coli BL21 Star (DE3) using DiFMUP as surrogate substrate as preincu...				J Med Chem 62: 1793-1802 (2019) Article DOI: 10.1021/acs.jmedchem.8b01726 BindingDB Entry DOI: 10.7270/Q29K4FQK
					More data for this Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 11 (Homo sapiens (Human))	BDBM395965 (US10308660, Example 41) Show SMILES C[C@@H]1CC2(CCN(CC2)c2nc(N)c(Sc3cccnc3C(F)(F)F)c(=O)n2C)[C@H](N)[C@H]1F |r| Show InChI InChI=1S/C21H26F4N6OS/c1-11-10-20(15(26)13(11)22)5-8-31(9-6-20)19-29-17(27)14(18(32)30(19)2)33-12-4-3-7-28-16(12)21(23,24)25/h3-4,7,11,13,15H,5-6,8-10,26-27H2,1-2H3/t11-,13+,15-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	18	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of human 6His-tagged SHP2 (1 to 525 residues) expressed in Escherichia coli BL21 Star (DE3) using DiFMUP as surrogate substrate as preincu...				J Med Chem 62: 1793-1802 (2019) Article DOI: 10.1021/acs.jmedchem.8b01726 BindingDB Entry DOI: 10.7270/Q29K4FQK
					More data for this Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 11 (Homo sapiens (Human))	BDBM395844 (6-amino-2-((3S,4S)-4-amino-3-methyl-2-oxa-8-azaspi...) Show SMILES C[C@@H]1OCC2(CCN(CC2)c2nc(N)c(Sc3cccnc3C(F)(F)F)c(=O)n2C)[C@@H]1N |r| Show InChI InChI=1S/C20H25F3N6O2S/c1-11-14(24)19(10-31-11)5-8-29(9-6-19)18-27-16(25)13(17(30)28(18)2)32-12-4-3-7-26-15(12)20(21,22)23/h3-4,7,11,14H,5-6,8-10,24-25H2,1-2H3/t11-,14+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	18	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of SHP2 in human KYSE520 cells assessed as reduction in ERK phosphorylation after 2 hrs by SureFire p-ERK assay				J Med Chem 62: 1793-1802 (2019) Article DOI: 10.1021/acs.jmedchem.8b01726 BindingDB Entry DOI: 10.7270/Q29K4FQK
					More data for this Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 11 (Homo sapiens (Human))	BDBM395844 (6-amino-2-((3S,4S)-4-amino-3-methyl-2-oxa-8-azaspi...) Show SMILES C[C@@H]1OCC2(CCN(CC2)c2nc(N)c(Sc3cccnc3C(F)(F)F)c(=O)n2C)[C@@H]1N |r| Show InChI InChI=1S/C20H25F3N6O2S/c1-11-14(24)19(10-31-11)5-8-29(9-6-19)18-27-16(25)13(17(30)28(18)2)32-12-4-3-7-26-15(12)20(21,22)23/h3-4,7,11,14H,5-6,8-10,24-25H2,1-2H3/t11-,14+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	18	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of SHP2 in human KYSE520 cells assessed as reduction in ERK phosphorylation after 2 hrs by SureFire p-ERK assay				J Med Chem 62: 1793-1802 (2019) Article DOI: 10.1021/acs.jmedchem.8b01726 BindingDB Entry DOI: 10.7270/Q29K4FQK
					More data for this Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 11 (Homo sapiens (Human))	BDBM395942 (US10308660, Example 18) Show SMILES C[C@H]1C[C@@H](N)C2(C1)CCN(CC2)c1nc(N)c(Sc2cccnc2C(F)(F)F)c(=O)n1C |r| Show InChI InChI=1S/C21H27F3N6OS/c1-12-10-14(25)20(11-12)5-8-30(9-6-20)19-28-17(26)15(18(31)29(19)2)32-13-4-3-7-27-16(13)21(22,23)24/h3-4,7,12,14H,5-6,8-11,25-26H2,1-2H3/t12-,14+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	22	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of human 6His-tagged SHP2 (1 to 525 residues) expressed in Escherichia coli BL21 Star (DE3) using DiFMUP as surrogate substrate as preincu...				J Med Chem 62: 1793-1802 (2019) Article DOI: 10.1021/acs.jmedchem.8b01726 BindingDB Entry DOI: 10.7270/Q29K4FQK
					More data for this Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 11 (Homo sapiens (Human))	BDBM395942 (US10308660, Example 18) Show SMILES C[C@H]1C[C@@H](N)C2(C1)CCN(CC2)c1nc(N)c(Sc2cccnc2C(F)(F)F)c(=O)n1C |r| Show InChI InChI=1S/C21H27F3N6OS/c1-12-10-14(25)20(11-12)5-8-30(9-6-20)19-28-17(26)15(18(31)29(19)2)32-13-4-3-7-27-16(13)21(22,23)24/h3-4,7,12,14H,5-6,8-11,25-26H2,1-2H3/t12-,14+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	22	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of human 6His-tagged SHP2 (1 to 525 residues) expressed in Escherichia coli BL21 Star (DE3) using DiFMUP as surrogate substrate as preincu...				J Med Chem 62: 1793-1802 (2019) Article DOI: 10.1021/acs.jmedchem.8b01726 BindingDB Entry DOI: 10.7270/Q29K4FQK
					More data for this Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 11 (Homo sapiens (Human))	BDBM395844 (6-amino-2-((3S,4S)-4-amino-3-methyl-2-oxa-8-azaspi...) Show SMILES C[C@@H]1OCC2(CCN(CC2)c2nc(N)c(Sc3cccnc3C(F)(F)F)c(=O)n2C)[C@@H]1N |r| Show InChI InChI=1S/C20H25F3N6O2S/c1-11-14(24)19(10-31-11)5-8-29(9-6-19)18-27-16(25)13(17(30)28(18)2)32-12-4-3-7-26-15(12)20(21,22)23/h3-4,7,11,14H,5-6,8-10,24-25H2,1-2H3/t11-,14+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	23	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of human 6His-tagged SHP2 (1 to 525 residues) expressed in Escherichia coli BL21 Star (DE3) using DiFMUP as surrogate substrate as preincu...				J Med Chem 62: 1793-1802 (2019) Article DOI: 10.1021/acs.jmedchem.8b01726 BindingDB Entry DOI: 10.7270/Q29K4FQK
					More data for this Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 11 (Homo sapiens (Human))	BDBM395844 (6-amino-2-((3S,4S)-4-amino-3-methyl-2-oxa-8-azaspi...) Show SMILES C[C@@H]1OCC2(CCN(CC2)c2nc(N)c(Sc3cccnc3C(F)(F)F)c(=O)n2C)[C@@H]1N |r| Show InChI InChI=1S/C20H25F3N6O2S/c1-11-14(24)19(10-31-11)5-8-29(9-6-19)18-27-16(25)13(17(30)28(18)2)32-12-4-3-7-26-15(12)20(21,22)23/h3-4,7,11,14H,5-6,8-10,24-25H2,1-2H3/t11-,14+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	23	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of human 6His-tagged SHP2 (1 to 525 residues) expressed in Escherichia coli BL21 Star (DE3) using DiFMUP as surrogate substrate as preincu...				J Med Chem 62: 1793-1802 (2019) Article DOI: 10.1021/acs.jmedchem.8b01726 BindingDB Entry DOI: 10.7270/Q29K4FQK
					More data for this Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 11 (Homo sapiens (Human))	BDBM396010 (US10308660, Example 111) Show SMILES C[C@@H]1OCC2(CCN(CC2)c2ncc(Sc3cccnc3C(F)(F)F)c(=O)n2C)[C@@H]1N |r| Show InChI InChI=1S/C20H24F3N5O2S/c1-12-15(24)19(11-30-12)5-8-28(9-6-19)18-26-10-14(17(29)27(18)2)31-13-4-3-7-25-16(13)20(21,22)23/h3-4,7,10,12,15H,5-6,8-9,11,24H2,1-2H3/t12-,15+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	26	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of human 6His-tagged SHP2 (1 to 525 residues) expressed in Escherichia coli BL21 Star (DE3) using DiFMUP as surrogate substrate as preincu...				J Med Chem 62: 1793-1802 (2019) Article DOI: 10.1021/acs.jmedchem.8b01726 BindingDB Entry DOI: 10.7270/Q29K4FQK
					More data for this Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 11 (Homo sapiens (Human))	BDBM396010 (US10308660, Example 111) Show SMILES C[C@@H]1OCC2(CCN(CC2)c2ncc(Sc3cccnc3C(F)(F)F)c(=O)n2C)[C@@H]1N |r| Show InChI InChI=1S/C20H24F3N5O2S/c1-12-15(24)19(11-30-12)5-8-28(9-6-19)18-26-10-14(17(29)27(18)2)31-13-4-3-7-25-16(13)20(21,22)23/h3-4,7,10,12,15H,5-6,8-9,11,24H2,1-2H3/t12-,15+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	26	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of human 6His-tagged SHP2 (1 to 525 residues) expressed in Escherichia coli BL21 Star (DE3) using DiFMUP as surrogate substrate as preincu...				J Med Chem 62: 1793-1802 (2019) Article DOI: 10.1021/acs.jmedchem.8b01726 BindingDB Entry DOI: 10.7270/Q29K4FQK
					More data for this Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 11 (Homo sapiens (Human))	BDBM50530239 (CHEMBL4442335) Show SMILES C[C@@H]1OCC2(CCN(CC2)c2nc(N)c(Sc3ccnc(C)c3Cl)c(=O)n2C)[C@@H]1N |r| Show InChI InChI=1S/C20H27ClN6O2S/c1-11-14(21)13(4-7-24-11)30-15-17(23)25-19(26(3)18(15)28)27-8-5-20(6-9-27)10-29-12(2)16(20)22/h4,7,12,16H,5-6,8-10,22-23H2,1-3H3/t12-,16+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank 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
TBA Curated by ChEMBL					Assay Description Inhibition of SHP2 in human KYSE520 cells assessed as reduction in ERK phosphorylation after 2 hrs by SureFire p-ERK assay				J Med Chem 62: 1793-1802 (2019) Article DOI: 10.1021/acs.jmedchem.8b01726 BindingDB Entry DOI: 10.7270/Q29K4FQK
					More data for this Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 11 (Homo sapiens (Human))	BDBM50530239 (CHEMBL4442335) Show SMILES C[C@@H]1OCC2(CCN(CC2)c2nc(N)c(Sc3ccnc(C)c3Cl)c(=O)n2C)[C@@H]1N |r| Show InChI InChI=1S/C20H27ClN6O2S/c1-11-14(21)13(4-7-24-11)30-15-17(23)25-19(26(3)18(15)28)27-8-5-20(6-9-27)10-29-12(2)16(20)22/h4,7,12,16H,5-6,8-10,22-23H2,1-3H3/t12-,16+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank 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
TBA Curated by ChEMBL					Assay Description Inhibition of SHP2 in human KYSE520 cells assessed as reduction in ERK phosphorylation after 2 hrs by SureFire p-ERK assay				J Med Chem 62: 1793-1802 (2019) Article DOI: 10.1021/acs.jmedchem.8b01726 BindingDB Entry DOI: 10.7270/Q29K4FQK
					More data for this Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 11 (Homo sapiens (Human))	BDBM395995 (US10308660, Example 96) Show SMILES C[C@@H]1OCC2(CCN(CC2)c2ncc(Sc3cccnc3C(F)(F)F)c(=O)[nH]2)[C@@H]1N |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	n/a	n/a	31	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of human 6His-tagged SHP2 (1 to 525 residues) expressed in Escherichia coli BL21 Star (DE3) using DiFMUP as surrogate substrate as preincu...				J Med Chem 62: 1793-1802 (2019) Article DOI: 10.1021/acs.jmedchem.8b01726 BindingDB Entry DOI: 10.7270/Q29K4FQK
					More data for this Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 11 (Homo sapiens (Human))	BDBM395995 (US10308660, Example 96) Show SMILES C[C@@H]1OCC2(CCN(CC2)c2ncc(Sc3cccnc3C(F)(F)F)c(=O)[nH]2)[C@@H]1N |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	n/a	n/a	31	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of human 6His-tagged SHP2 (1 to 525 residues) expressed in Escherichia coli BL21 Star (DE3) using DiFMUP as surrogate substrate as preincu...				J Med Chem 62: 1793-1802 (2019) Article DOI: 10.1021/acs.jmedchem.8b01726 BindingDB Entry DOI: 10.7270/Q29K4FQK
					More data for this Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 11 (Homo sapiens (Human))	BDBM50530239 (CHEMBL4442335) Show SMILES C[C@@H]1OCC2(CCN(CC2)c2nc(N)c(Sc3ccnc(C)c3Cl)c(=O)n2C)[C@@H]1N |r| Show InChI InChI=1S/C20H27ClN6O2S/c1-11-14(21)13(4-7-24-11)30-15-17(23)25-19(26(3)18(15)28)27-8-5-20(6-9-27)10-29-12(2)16(20)22/h4,7,12,16H,5-6,8-10,22-23H2,1-3H3/t12-,16+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	48	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of human 6His-tagged SHP2 (1 to 525 residues) expressed in Escherichia coli BL21 Star (DE3) using DiFMUP as surrogate substrate as preincu...				J Med Chem 62: 1793-1802 (2019) Article DOI: 10.1021/acs.jmedchem.8b01726 BindingDB Entry DOI: 10.7270/Q29K4FQK
					More data for this Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 11 (Homo sapiens (Human))	BDBM50530239 (CHEMBL4442335) Show SMILES C[C@@H]1OCC2(CCN(CC2)c2nc(N)c(Sc3ccnc(C)c3Cl)c(=O)n2C)[C@@H]1N |r| Show InChI InChI=1S/C20H27ClN6O2S/c1-11-14(21)13(4-7-24-11)30-15-17(23)25-19(26(3)18(15)28)27-8-5-20(6-9-27)10-29-12(2)16(20)22/h4,7,12,16H,5-6,8-10,22-23H2,1-3H3/t12-,16+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	48	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of human 6His-tagged SHP2 (1 to 525 residues) expressed in Escherichia coli BL21 Star (DE3) using DiFMUP as surrogate substrate as preincu...				J Med Chem 62: 1793-1802 (2019) Article DOI: 10.1021/acs.jmedchem.8b01726 BindingDB Entry DOI: 10.7270/Q29K4FQK
					More data for this Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 11 (Homo sapiens (Human))	BDBM395926 (6-amino-2-(4-(aminomethyl)-4-methylpiperidin-1-yl)...) Show SMILES Cn1c(nc(N)c(Sc2cccc(Cl)c2Cl)c1=O)N1CCC(C)(CN)CC1 Show InChI InChI=1S/C18H23Cl2N5OS/c1-18(10-21)6-8-25(9-7-18)17-23-15(22)14(16(26)24(17)2)27-12-5-3-4-11(19)13(12)20/h3-5H,6-10,21-22H2,1-2H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	49	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of SHP2 in human KYSE520 cells assessed as reduction in ERK phosphorylation after 2 hrs by SureFire p-ERK assay				J Med Chem 62: 1793-1802 (2019) Article DOI: 10.1021/acs.jmedchem.8b01726 BindingDB Entry DOI: 10.7270/Q29K4FQK
					More data for this Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 11 (Homo sapiens (Human))	BDBM395926 (6-amino-2-(4-(aminomethyl)-4-methylpiperidin-1-yl)...) Show SMILES Cn1c(nc(N)c(Sc2cccc(Cl)c2Cl)c1=O)N1CCC(C)(CN)CC1 Show InChI InChI=1S/C18H23Cl2N5OS/c1-18(10-21)6-8-25(9-7-18)17-23-15(22)14(16(26)24(17)2)27-12-5-3-4-11(19)13(12)20/h3-5H,6-10,21-22H2,1-2H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	49	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of SHP2 in human KYSE520 cells assessed as reduction in ERK phosphorylation after 2 hrs by SureFire p-ERK assay				J Med Chem 62: 1793-1802 (2019) Article DOI: 10.1021/acs.jmedchem.8b01726 BindingDB Entry DOI: 10.7270/Q29K4FQK
					More data for this Ligand-Target Pair
Histone deacetylase 6 (Homo sapiens (Human))	BDBM19130 ((2E,4E,6R)-7-[4-(dimethylamino)phenyl]-N-hydroxy-4...) Show SMILES CC(C=CC(=O)NO)C=C(C)C(=O)c1ccc(cc1)N(C)C |w:8.7,2.1| Show InChI InChI=1S/C17H22N2O3/c1-12(5-10-16(20)18-22)11-13(2)17(21)14-6-8-15(9-7-14)19(3)4/h5-12,22H,1-4H3,(H,18,20)	PDB MMDB NCI pathway 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	51	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for Biomedical Research Curated by ChEMBL					Assay Description Inhibition of human HDAC6 using rhodamine as substrate after 1 hrs by fluorescence assay				Bioorg Med Chem 19: 4626-34 (2011) Article DOI: 10.1016/j.bmc.2011.06.030 BindingDB Entry DOI: 10.7270/Q2319W8N
					More data for this Ligand-Target Pair				3D Structure (crystal)
Tyrosine-protein phosphatase non-receptor type 11 (Homo sapiens (Human))	BDBM50530240 (CHEMBL4469071) Show SMILES Cn1c(nc2[nH]nc(-c3cccc(Cl)c3Cl)c2c1=O)N1CCC(C)(N)CC1 Show InChI InChI=1S/C18H20Cl2N6O/c1-18(21)6-8-26(9-7-18)17-22-15-12(16(27)25(17)2)14(23-24-15)10-4-3-5-11(19)13(10)20/h3-5H,6-9,21H2,1-2H3,(H,23,24)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	67	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of human 6His-tagged SHP2 (1 to 525 residues) expressed in Escherichia coli BL21 Star (DE3) using DiFMUP as surrogate substrate as preincu...				J Med Chem 62: 1793-1802 (2019) Article DOI: 10.1021/acs.jmedchem.8b01726 BindingDB Entry DOI: 10.7270/Q29K4FQK
					More data for this Ligand-Target Pair				3D Structure (crystal)
Tyrosine-protein phosphatase non-receptor type 11 (Homo sapiens (Human))	BDBM50530240 (CHEMBL4469071) Show SMILES Cn1c(nc2[nH]nc(-c3cccc(Cl)c3Cl)c2c1=O)N1CCC(C)(N)CC1 Show InChI InChI=1S/C18H20Cl2N6O/c1-18(21)6-8-26(9-7-18)17-22-15-12(16(27)25(17)2)14(23-24-15)10-4-3-5-11(19)13(10)20/h3-5H,6-9,21H2,1-2H3,(H,23,24)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	67	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of human 6His-tagged SHP2 (1 to 525 residues) expressed in Escherichia coli BL21 Star (DE3) using DiFMUP as surrogate substrate as preincu...				J Med Chem 62: 1793-1802 (2019) Article DOI: 10.1021/acs.jmedchem.8b01726 BindingDB Entry DOI: 10.7270/Q29K4FQK
					More data for this Ligand-Target Pair				3D Structure (crystal)
Tyrosine-protein phosphatase non-receptor type 11 (Homo sapiens (Human))	BDBM38019 (US10093646, Compound 1 | US10301278, Example 00003...) Show SMILES CC1(N)CCN(CC1)c1cnc(c(N)n1)-c1cccc(Cl)c1Cl Show InChI InChI=1S/C24H34N4O2/c1-18-8-7-9-19-16-20(23(29)26-22(18)19)17-28(15-14-27-12-5-6-13-27)24(30)25-21-10-3-2-4-11-21/h7-9,16,21H,2-6,10-15,17H2,1H3,(H,25,30)(H,26,29)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	71	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of human 6His-tagged SHP2 (1 to 525 residues) expressed in Escherichia coli BL21 Star (DE3) using DiFMUP as surrogate substrate as preincu...				J Med Chem 62: 1793-1802 (2019) Article DOI: 10.1021/acs.jmedchem.8b01726 BindingDB Entry DOI: 10.7270/Q29K4FQK
					More data for this Ligand-Target Pair				3D Structure (crystal)
Tyrosine-protein phosphatase non-receptor type 11 (Homo sapiens (Human))	BDBM38019 (US10093646, Compound 1 | US10301278, Example 00003...) Show SMILES CC1(N)CCN(CC1)c1cnc(c(N)n1)-c1cccc(Cl)c1Cl Show InChI InChI=1S/C24H34N4O2/c1-18-8-7-9-19-16-20(23(29)26-22(18)19)17-28(15-14-27-12-5-6-13-27)24(30)25-21-10-3-2-4-11-21/h7-9,16,21H,2-6,10-15,17H2,1H3,(H,25,30)(H,26,29)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	71	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of human 6His-tagged SHP2 (1 to 525 residues) expressed in Escherichia coli BL21 Star (DE3) using DiFMUP as surrogate substrate as preincu...				J Med Chem 62: 1793-1802 (2019) Article DOI: 10.1021/acs.jmedchem.8b01726 BindingDB Entry DOI: 10.7270/Q29K4FQK
					More data for this Ligand-Target Pair				3D Structure (crystal)
Histone deacetylase 8 (Homo sapiens (Human))	BDBM50350236 (CHEMBL1812335) Show SMILES N[C@H](Cc1ccc(Cl)cc1Cl)C(=O)N1Cc2ccccc2C1 |r| Show InChI InChI=1S/C17H16Cl2N2O/c18-14-6-5-11(15(19)8-14)7-16(20)17(22)21-9-12-3-1-2-4-13(12)10-21/h1-6,8,16H,7,9-10,20H2/t16-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	90	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for Biomedical Research Curated by ChEMBL					Assay Description Inhibition of N terminal hexahistidine-tagged human HDAC8 expressed in Sf9 cells after 1 hr by fluorescence assay				Bioorg Med Chem 19: 4626-34 (2011) Article DOI: 10.1016/j.bmc.2011.06.030 BindingDB Entry DOI: 10.7270/Q2319W8N
					More data for this Ligand-Target Pair				3D Structure (crystal)
Tyrosine-protein phosphatase non-receptor type 11 (Homo sapiens (Human))	BDBM396010 (US10308660, Example 111) Show SMILES C[C@@H]1OCC2(CCN(CC2)c2ncc(Sc3cccnc3C(F)(F)F)c(=O)n2C)[C@@H]1N |r| Show InChI InChI=1S/C20H24F3N5O2S/c1-12-15(24)19(11-30-12)5-8-28(9-6-19)18-26-10-14(17(29)27(18)2)31-13-4-3-7-25-16(13)20(21,22)23/h3-4,7,10,12,15H,5-6,8-9,11,24H2,1-2H3/t12-,15+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	96	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of SHP2 in human KYSE520 cells assessed as reduction in ERK phosphorylation after 2 hrs by SureFire p-ERK assay				J Med Chem 62: 1793-1802 (2019) Article DOI: 10.1021/acs.jmedchem.8b01726 BindingDB Entry DOI: 10.7270/Q29K4FQK
					More data for this Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 11 (Homo sapiens (Human))	BDBM396010 (US10308660, Example 111) Show SMILES C[C@@H]1OCC2(CCN(CC2)c2ncc(Sc3cccnc3C(F)(F)F)c(=O)n2C)[C@@H]1N |r| Show InChI InChI=1S/C20H24F3N5O2S/c1-12-15(24)19(11-30-12)5-8-28(9-6-19)18-26-10-14(17(29)27(18)2)31-13-4-3-7-25-16(13)20(21,22)23/h3-4,7,10,12,15H,5-6,8-9,11,24H2,1-2H3/t12-,15+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	96	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of SHP2 in human KYSE520 cells assessed as reduction in ERK phosphorylation after 2 hrs by SureFire p-ERK assay				J Med Chem 62: 1793-1802 (2019) Article DOI: 10.1021/acs.jmedchem.8b01726 BindingDB Entry DOI: 10.7270/Q29K4FQK
					More data for this Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 11 (Homo sapiens (Human))	BDBM50530243 (CHEMBL4440701) Show SMILES Cn1c(nc(N)c(-c2cccc(Cl)c2Cl)c1=O)N1CCC(C)(N)CC1 |(59.5,-11.79,;59.5,-10.26,;60.84,-9.48,;60.83,-7.94,;59.5,-7.18,;59.49,-5.64,;58.17,-7.95,;56.84,-7.18,;55.51,-7.95,;54.17,-7.18,;54.17,-5.64,;55.5,-4.87,;55.5,-3.33,;56.84,-5.63,;58.17,-4.86,;58.17,-9.49,;56.84,-10.26,;62.17,-10.25,;62.17,-11.79,;63.5,-12.55,;64.83,-11.79,;66.16,-11.01,;66.17,-12.56,;64.83,-10.25,;63.5,-9.47,)| Show InChI InChI=1S/C17H21Cl2N5O/c1-17(21)6-8-24(9-7-17)16-22-14(20)12(15(25)23(16)2)10-4-3-5-11(18)13(10)19/h3-5H,6-9,20-21H2,1-2H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	105	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of human 6His-tagged SHP2 (1 to 525 residues) expressed in Escherichia coli BL21 Star (DE3) using DiFMUP as surrogate substrate as preincu...				J Med Chem 62: 1793-1802 (2019) Article DOI: 10.1021/acs.jmedchem.8b01726 BindingDB Entry DOI: 10.7270/Q29K4FQK
					More data for this Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 11 (Homo sapiens (Human))	BDBM50530243 (CHEMBL4440701) Show SMILES Cn1c(nc(N)c(-c2cccc(Cl)c2Cl)c1=O)N1CCC(C)(N)CC1 |(59.5,-11.79,;59.5,-10.26,;60.84,-9.48,;60.83,-7.94,;59.5,-7.18,;59.49,-5.64,;58.17,-7.95,;56.84,-7.18,;55.51,-7.95,;54.17,-7.18,;54.17,-5.64,;55.5,-4.87,;55.5,-3.33,;56.84,-5.63,;58.17,-4.86,;58.17,-9.49,;56.84,-10.26,;62.17,-10.25,;62.17,-11.79,;63.5,-12.55,;64.83,-11.79,;66.16,-11.01,;66.17,-12.56,;64.83,-10.25,;63.5,-9.47,)| Show InChI InChI=1S/C17H21Cl2N5O/c1-17(21)6-8-24(9-7-17)16-22-14(20)12(15(25)23(16)2)10-4-3-5-11(18)13(10)19/h3-5H,6-9,20-21H2,1-2H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	105	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of human 6His-tagged SHP2 (1 to 525 residues) expressed in Escherichia coli BL21 Star (DE3) using DiFMUP as surrogate substrate as preincu...				J Med Chem 62: 1793-1802 (2019) Article DOI: 10.1021/acs.jmedchem.8b01726 BindingDB Entry DOI: 10.7270/Q29K4FQK
					More data for this Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 11 (Homo sapiens (Human))	BDBM396016 (US10308660, Example 117) Show SMILES C[C@@H]1OCC2(CCN(CC2)c2ccc(Sc3cccnc3C(F)(F)F)c(=O)n2C)[C@@H]1N |r| Show InChI InChI=1S/C21H25F3N4O2S/c1-13-17(25)20(12-30-13)7-10-28(11-8-20)16-6-5-15(19(29)27(16)2)31-14-4-3-9-26-18(14)21(22,23)24/h3-6,9,13,17H,7-8,10-12,25H2,1-2H3/t13-,17+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	177	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of human 6His-tagged SHP2 (1 to 525 residues) expressed in Escherichia coli BL21 Star (DE3) using DiFMUP as surrogate substrate as preincu...				J Med Chem 62: 1793-1802 (2019) Article DOI: 10.1021/acs.jmedchem.8b01726 BindingDB Entry DOI: 10.7270/Q29K4FQK
					More data for this Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 11 (Homo sapiens (Human))	BDBM396016 (US10308660, Example 117) Show SMILES C[C@@H]1OCC2(CCN(CC2)c2ccc(Sc3cccnc3C(F)(F)F)c(=O)n2C)[C@@H]1N |r| Show InChI InChI=1S/C21H25F3N4O2S/c1-13-17(25)20(12-30-13)7-10-28(11-8-20)16-6-5-15(19(29)27(16)2)31-14-4-3-9-26-18(14)21(22,23)24/h3-6,9,13,17H,7-8,10-12,25H2,1-2H3/t13-,17+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	177	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of human 6His-tagged SHP2 (1 to 525 residues) expressed in Escherichia coli BL21 Star (DE3) using DiFMUP as surrogate substrate as preincu...				J Med Chem 62: 1793-1802 (2019) Article DOI: 10.1021/acs.jmedchem.8b01726 BindingDB Entry DOI: 10.7270/Q29K4FQK
					More data for this Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 11 (Homo sapiens (Human))	BDBM395990 (Tert-butyl ((1-(4-((4-methoxybenzyl)oxy)pyrimidin-...) Show SMILES CC1(CN)CCN(CC1)c1ncc(Sc2cccnc2C(F)(F)F)c(=O)[nH]1 Show InChI InChI=1S/C17H20F3N5OS/c1-16(10-21)4-7-25(8-5-16)15-23-9-12(14(26)24-15)27-11-3-2-6-22-13(11)17(18,19)20/h2-3,6,9H,4-5,7-8,10,21H2,1H3,(H,23,24,26)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	181	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of human 6His-tagged SHP2 (1 to 525 residues) expressed in Escherichia coli BL21 Star (DE3) using DiFMUP as surrogate substrate as preincu...				J Med Chem 62: 1793-1802 (2019) Article DOI: 10.1021/acs.jmedchem.8b01726 BindingDB Entry DOI: 10.7270/Q29K4FQK
					More data for this Ligand-Target Pair				3D Structure (crystal)
Tyrosine-protein phosphatase non-receptor type 11 (Homo sapiens (Human))	BDBM395990 (Tert-butyl ((1-(4-((4-methoxybenzyl)oxy)pyrimidin-...) Show SMILES CC1(CN)CCN(CC1)c1ncc(Sc2cccnc2C(F)(F)F)c(=O)[nH]1 Show InChI InChI=1S/C17H20F3N5OS/c1-16(10-21)4-7-25(8-5-16)15-23-9-12(14(26)24-15)27-11-3-2-6-22-13(11)17(18,19)20/h2-3,6,9H,4-5,7-8,10,21H2,1H3,(H,23,24,26)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	181	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of human 6His-tagged SHP2 (1 to 525 residues) expressed in Escherichia coli BL21 Star (DE3) using DiFMUP as surrogate substrate as preincu...				J Med Chem 62: 1793-1802 (2019) Article DOI: 10.1021/acs.jmedchem.8b01726 BindingDB Entry DOI: 10.7270/Q29K4FQK
					More data for this Ligand-Target Pair				3D Structure (crystal)
Histone deacetylase 8 (Homo sapiens (Human))	BDBM50350235 (CHEMBL1812334) Show SMILES N[C@H](Cc1cccc(Cl)c1)C(=O)N1CCN(CC1)C(=O)c1cc(F)ccc1F |r| Show InChI InChI=1S/C20H20ClF2N3O2/c21-14-3-1-2-13(10-14)11-18(24)20(28)26-8-6-25(7-9-26)19(27)16-12-15(22)4-5-17(16)23/h1-5,10,12,18H,6-9,11,24H2/t18-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	200	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for Biomedical Research Curated by ChEMBL					Assay Description Inhibition of N terminal hexahistidine-tagged human HDAC8 expressed in Sf9 cells after 1 hr by fluorescence assay				Bioorg Med Chem 19: 4626-34 (2011) Article DOI: 10.1016/j.bmc.2011.06.030 BindingDB Entry DOI: 10.7270/Q2319W8N
					More data for this Ligand-Target Pair				3D Structure (crystal)
Tyrosine-protein phosphatase non-receptor type 11 (Homo sapiens (Human))	BDBM38019 (US10093646, Compound 1 | US10301278, Example 00003...) Show SMILES CC1(N)CCN(CC1)c1cnc(c(N)n1)-c1cccc(Cl)c1Cl Show InChI InChI=1S/C24H34N4O2/c1-18-8-7-9-19-16-20(23(29)26-22(18)19)17-28(15-14-27-12-5-6-13-27)24(30)25-21-10-3-2-4-11-21/h7-9,16,21H,2-6,10-15,17H2,1H3,(H,25,30)(H,26,29)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	250	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of SHP2 in human KYSE520 cells assessed as reduction in ERK phosphorylation after 2 hrs by SureFire p-ERK assay				J Med Chem 62: 1793-1802 (2019) Article DOI: 10.1021/acs.jmedchem.8b01726 BindingDB Entry DOI: 10.7270/Q29K4FQK
					More data for this Ligand-Target Pair				3D Structure (crystal)

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