Compile Data Set for Download or QSAR

Found 5 hits Enz. Inhib. hit(s) with all data for entry = 50010574   

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 1 (Homo sapiens (Human))	BDBM50540270 (CHEMBL4646089) Show SMILES COC1CCC(=O)c2c(O)c(cc(O)c12)-c1cc(O)c2C(CCC(=O)c2c1O)OC Show InChI InChI=1S/C22H22O8/c1-29-15-5-3-11(23)19-17(15)13(25)7-9(21(19)27)10-8-14(26)18-16(30-2)6-4-12(24)20(18)22(10)28/h7-8,15-16,25-28H,3-6H2,1-2H3	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	1.09E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of North Carolina Greensboro Curated by ChEMBL					Assay Description Inhibition of human PTP1B expressed in Escherichia coli BL21 (DE3) cells using PNPP as substate preincubated for 5 mins followed by substrate additon...				J Nat Prod 83: 675-683 (2020) Article DOI: 10.1021/acs.jnatprod.9b01108 BindingDB Entry DOI: 10.7270/Q2DZ0CVR
					More data for this Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 1 (Homo sapiens (Human))	BDBM50540269 (CHEMBL4647463) Show SMILES [#6]\[#6](-[#6])=[#6]\[#6]-c1ccc(-[#8])c2c1oc1c(-[#8])c(-[#6])cc(-[#8])c1c2=O Show InChI InChI=1S/C19H18O5/c1-9(2)4-5-11-6-7-12(20)14-17(23)15-13(21)8-10(3)16(22)19(15)24-18(11)14/h4,6-8,20-22H,5H2,1-3H3	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	1.39E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of North Carolina Greensboro Curated by ChEMBL					Assay Description Inhibition of human PTP1B expressed in Escherichia coli BL21 (DE3) cells using PNPP as substate preincubated for 5 mins followed by substrate additon...				J Nat Prod 83: 675-683 (2020) Article DOI: 10.1021/acs.jnatprod.9b01108 BindingDB Entry DOI: 10.7270/Q2DZ0CVR
					More data for this Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 1 (Homo sapiens (Human))	BDBM50540272 ((+)-Malbrancheamide | CHEMBL508749) Show SMILES [H][C@@]12C[C@]34CCCN3C[C@@]1(Cc1c([nH]c3cc(Cl)c(Cl)cc13)C2(C)C)NC4=O |r,TLB:6:7:2.1:26.25| Show InChI InChI=1S/C21H23Cl2N3O/c1-19(2)16-9-21-4-3-5-26(21)10-20(16,25-18(21)27)8-12-11-6-13(22)14(23)7-15(11)24-17(12)19/h6-7,16,24H,3-5,8-10H2,1-2H3,(H,25,27)/t16-,20+,21-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	1.45E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of North Carolina Greensboro Curated by ChEMBL					Assay Description Inhibition of human PTP1B expressed in Escherichia coli BL21 (DE3) cells using PNPP as substate preincubated for 5 mins followed by substrate additon...				J Nat Prod 83: 675-683 (2020) Article DOI: 10.1021/acs.jnatprod.9b01108 BindingDB Entry DOI: 10.7270/Q2DZ0CVR
					More data for this Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 1 (Homo sapiens (Human))	BDBM50540271 (CHEMBL4638865) Show SMILES [H][C@]12C[C@]3(c4ccccc4N[C@@]3([H])N1C(=O)[C@@]1([H])C[C@]3(c4ccccc4N[C@@]3([H])N1C2=O)C(C)(C)C=C)C(C)(C)C=C |r| Show InChI InChI=1S/C32H36N4O2/c1-7-29(3,4)31-17-23-25(37)36-24(26(38)35(23)27(31)33-21-15-11-9-13-19(21)31)18-32(30(5,6)8-2)20-14-10-12-16-22(20)34-28(32)36/h7-16,23-24,27-28,33-34H,1-2,17-18H2,3-6H3/t23-,24-,27+,28+,31-,32-/m1/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	1.53E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of North Carolina Greensboro Curated by ChEMBL					Assay Description Inhibition of human PTP1B expressed in Escherichia coli BL21 (DE3) cells using PNPP as substate preincubated for 5 mins followed by substrate additon...				J Nat Prod 83: 675-683 (2020) Article DOI: 10.1021/acs.jnatprod.9b01108 BindingDB Entry DOI: 10.7270/Q2DZ0CVR
					More data for this Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 1 (Homo sapiens (Human))	BDBM50148911 ((3beta)-3-hydroxyurs-12-en-28-oic acid | 3beta-hyd...) Show SMILES C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2[C@H]1C)C(O)=O |r,c:9| Show InChI InChI=1S/C30H48O3/c1-18-10-15-30(25(32)33)17-16-28(6)20(24(30)19(18)2)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h8,18-19,21-24,31H,9-17H2,1-7H3,(H,32,33)/t18-,19+,21+,22-,23+,24+,27+,28-,29-,30+/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	2.78E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of North Carolina Greensboro Curated by ChEMBL					Assay Description Inhibition of human PTP1B expressed in Escherichia coli BL21 (DE3) cells using PNPP as substate preincubated for 5 mins followed by substrate additon...				J Nat Prod 83: 675-683 (2020) Article DOI: 10.1021/acs.jnatprod.9b01108 BindingDB Entry DOI: 10.7270/Q2DZ0CVR
					More data for this Ligand-Target Pair