Compile Data Set for Download or QSAR

Found 6 hits Enz. Inhib. hit(s) with Target = 'Tyrosine-protein phosphatase non-receptor type 11' and Ligand = 'BDBM50530251'   

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
Tyrosine-protein phosphatase non-receptor type 11 (Homo sapiens (Human))	BDBM50530251 (CHEMBL4439006 | US10975080, Example 75) Show SMILES C[C@@H]1OCC2(CCN(CC2)c2nc3[nH]nc(-c4ccnc(NC5CC5)c4Cl)c3c(=O)n2C)[C@@H]1N |r| Show InChI InChI=1S/C23H29ClN8O2/c1-12-18(25)23(11-34-12)6-9-32(10-7-23)22-28-19-15(21(33)31(22)2)17(29-30-19)14-5-8-26-20(16(14)24)27-13-3-4-13/h5,8,12-13,18H,3-4,6-7,9-11,25H2,1-2H3,(H,26,27)(H,29,30)/t12-,18+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	Article PubMed	n/a	n/a	36	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Pharmaceuticals 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 substrate preincubated for 30 ...				J Med Chem 62: 1781-1792 (2019) Article DOI: 10.1021/acs.jmedchem.8b01725 BindingDB Entry DOI: 10.7270/Q25T3PZD
					More data for this Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 11 (Homo sapiens (Human))	BDBM50530251 (CHEMBL4439006 | US10975080, Example 75) Show SMILES C[C@@H]1OCC2(CCN(CC2)c2nc3[nH]nc(-c4ccnc(NC5CC5)c4Cl)c3c(=O)n2C)[C@@H]1N |r| Show InChI InChI=1S/C23H29ClN8O2/c1-12-18(25)23(11-34-12)6-9-32(10-7-23)22-28-19-15(21(33)31(22)2)17(29-30-19)14-5-8-26-20(16(14)24)27-13-3-4-13/h5,8,12-13,18H,3-4,6-7,9-11,25H2,1-2H3,(H,26,27)(H,29,30)/t12-,18+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	Article PubMed	n/a	n/a	36	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of of SHP2 in human KYSE520 cells assessed as suppression of ERK phosphorylation after 2 hrs by AlphaScreen SureFire Phospho-ERK1/2 assay				J Med Chem 62: 1781-1792 (2019) Article DOI: 10.1021/acs.jmedchem.8b01725 BindingDB Entry DOI: 10.7270/Q25T3PZD
					More data for this Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 11 (Homo sapiens (Human))	BDBM50530251 (CHEMBL4439006 | US10975080, Example 75) Show SMILES C[C@@H]1OCC2(CCN(CC2)c2nc3[nH]nc(-c4ccnc(NC5CC5)c4Cl)c3c(=O)n2C)[C@@H]1N |r| Show InChI InChI=1S/C23H29ClN8O2/c1-12-18(25)23(11-34-12)6-9-32(10-7-23)22-28-19-15(21(33)31(22)2)17(29-30-19)14-5-8-26-20(16(14)24)27-13-3-4-13/h5,8,12-13,18H,3-4,6-7,9-11,25H2,1-2H3,(H,26,27)(H,29,30)/t12-,18+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	Article PubMed	n/a	n/a	36	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1016/j.ejmech.2022.114106 BindingDB Entry DOI: 10.7270/Q26977NN
					More data for this Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 11 (Homo sapiens (Human))	BDBM50530251 (CHEMBL4439006 | US10975080, Example 75) Show SMILES C[C@@H]1OCC2(CCN(CC2)c2nc3[nH]nc(-c4ccnc(NC5CC5)c4Cl)c3c(=O)n2C)[C@@H]1N |r| Show InChI InChI=1S/C23H29ClN8O2/c1-12-18(25)23(11-34-12)6-9-32(10-7-23)22-28-19-15(21(33)31(22)2)17(29-30-19)14-5-8-26-20(16(14)24)27-13-3-4-13/h5,8,12-13,18H,3-4,6-7,9-11,25H2,1-2H3,(H,26,27)(H,29,30)/t12-,18+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	Article PubMed	n/a	n/a	36	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Pharmaceuticals 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 substrate preincubated for 30 ...				J Med Chem 62: 1781-1792 (2019) Article DOI: 10.1021/acs.jmedchem.8b01725 BindingDB Entry DOI: 10.7270/Q25T3PZD
					More data for this Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 11 (Homo sapiens (Human))	BDBM50530251 (CHEMBL4439006 | US10975080, Example 75) Show SMILES C[C@@H]1OCC2(CCN(CC2)c2nc3[nH]nc(-c4ccnc(NC5CC5)c4Cl)c3c(=O)n2C)[C@@H]1N |r| Show InChI InChI=1S/C23H29ClN8O2/c1-12-18(25)23(11-34-12)6-9-32(10-7-23)22-28-19-15(21(33)31(22)2)17(29-30-19)14-5-8-26-20(16(14)24)27-13-3-4-13/h5,8,12-13,18H,3-4,6-7,9-11,25H2,1-2H3,(H,26,27)(H,29,30)/t12-,18+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	US Patent	n/a	n/a	36	n/a	n/a	n/a	n/a	n/a	n/a
NOVARTIS AG US Patent					Assay Description SHP2 is allosterically activated through binding of bis-tyrosyl-phosphorylated peptides to its Src Homology 2 (SH2) domains. The latter activation st...				US Patent US10975080 (2021) BindingDB Entry DOI: 10.7270/Q2TM7F60
					More data for this Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 11 (Homo sapiens (Human))	BDBM50530251 (CHEMBL4439006 | US10975080, Example 75) Show SMILES C[C@@H]1OCC2(CCN(CC2)c2nc3[nH]nc(-c4ccnc(NC5CC5)c4Cl)c3c(=O)n2C)[C@@H]1N |r| Show InChI InChI=1S/C23H29ClN8O2/c1-12-18(25)23(11-34-12)6-9-32(10-7-23)22-28-19-15(21(33)31(22)2)17(29-30-19)14-5-8-26-20(16(14)24)27-13-3-4-13/h5,8,12-13,18H,3-4,6-7,9-11,25H2,1-2H3,(H,26,27)(H,29,30)/t12-,18+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	Article PubMed	n/a	n/a	36	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of of SHP2 in human KYSE520 cells assessed as suppression of ERK phosphorylation after 2 hrs by AlphaScreen SureFire Phospho-ERK1/2 assay				J Med Chem 62: 1781-1792 (2019) Article DOI: 10.1021/acs.jmedchem.8b01725 BindingDB Entry DOI: 10.7270/Q25T3PZD
					More data for this Ligand-Target Pair