Compile Data Set for Download or QSAR

Found 9 hits Enz. Inhib. hit(s) with all data for entry = 50048143   

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))	BDBM50206288 (CHEMBL3893376) Show SMILES COc1ccc(CN(Cc2ccc(F)cc2)Cc2ccc(cc2)-n2ncc(C(O)=O)c2N)cc1OC Show InChI InChI=1S/C27H27FN4O4/c1-35-24-12-7-20(13-25(24)36-2)17-31(15-18-3-8-21(28)9-4-18)16-19-5-10-22(11-6-19)32-26(29)23(14-30-32)27(33)34/h3-14H,15-17,29H2,1-2H3,(H,33,34)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	4.10E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Advinus Therapeutics Ltd Curated by ChEMBL					Assay Description Inhibition of recombinant human PTP1B expressed in Escherichia coli expression system using pNPP as substrate preincubated for 30 mins followed by su...				Bioorg Med Chem 25: 67-74 (2017) Article DOI: 10.1016/j.bmc.2016.10.012 BindingDB Entry DOI: 10.7270/Q23F4RN5
					More data for this Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 1 (Homo sapiens (Human))	BDBM50206290 (CHEMBL3891801) Show SMILES COc1ccc(cc1)C(Cc1ccc(cc1)-n1ncc(C(O)=O)c1N)c1nc(no1)-c1ccc(Cl)cc1 Show InChI InChI=1S/C27H22ClN5O4/c1-36-21-12-6-17(7-13-21)22(26-31-25(32-37-26)18-4-8-19(28)9-5-18)14-16-2-10-20(11-3-16)33-24(29)23(15-30-33)27(34)35/h2-13,15,22H,14,29H2,1H3,(H,34,35)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	4.40E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Advinus Therapeutics Ltd Curated by ChEMBL					Assay Description Inhibition of recombinant human PTP1B expressed in Escherichia coli expression system using pNPP as substrate preincubated for 30 mins followed by su...				Bioorg Med Chem 25: 67-74 (2017) Article DOI: 10.1016/j.bmc.2016.10.012 BindingDB Entry DOI: 10.7270/Q23F4RN5
					More data for this Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 1 (Homo sapiens (Human))	BDBM50206287 (CHEMBL3943399) Show SMILES Nc1c(cnn1-c1ccc(CN(Cc2ccc(F)cc2)Cc2ccc(Cl)cc2)cc1)C(O)=O Show InChI InChI=1S/C25H22ClFN4O2/c26-20-7-1-17(2-8-20)14-30(15-18-3-9-21(27)10-4-18)16-19-5-11-22(12-6-19)31-24(28)23(13-29-31)25(32)33/h1-13H,14-16,28H2,(H,32,33)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	4.50E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Advinus Therapeutics Ltd Curated by ChEMBL					Assay Description Inhibition of recombinant human PTP1B expressed in Escherichia coli expression system using pNPP as substrate preincubated for 30 mins followed by su...				Bioorg Med Chem 25: 67-74 (2017) Article DOI: 10.1016/j.bmc.2016.10.012 BindingDB Entry DOI: 10.7270/Q23F4RN5
					More data for this Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 1 (Homo sapiens (Human))	BDBM50206291 (CHEMBL3975747) Show SMILES Nc1c(cnn1-c1ccc(CC(c2nc(no2)-c2ccc(Cl)cc2)c2ccc(F)cc2)cc1)C(O)=O Show InChI InChI=1S/C26H19ClFN5O3/c27-18-7-3-17(4-8-18)24-31-25(36-32-24)21(16-5-9-19(28)10-6-16)13-15-1-11-20(12-2-15)33-23(29)22(14-30-33)26(34)35/h1-12,14,21H,13,29H2,(H,34,35)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	4.60E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Advinus Therapeutics Ltd Curated by ChEMBL					Assay Description Inhibition of recombinant human PTP1B expressed in Escherichia coli expression system using pNPP as substrate preincubated for 30 mins followed by su...				Bioorg Med Chem 25: 67-74 (2017) Article DOI: 10.1016/j.bmc.2016.10.012 BindingDB Entry DOI: 10.7270/Q23F4RN5
					More data for this Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 1 (Homo sapiens (Human))	BDBM50206295 (CHEMBL3961924) Show SMILES COc1ccc(CN(Cc2ccc(OC)cc2)Cc2ccc(cc2)-n2ncc(C(O)=O)c2N)cc1 Show InChI InChI=1S/C27H28N4O4/c1-34-23-11-5-20(6-12-23)17-30(18-21-7-13-24(35-2)14-8-21)16-19-3-9-22(10-4-19)31-26(28)25(15-29-31)27(32)33/h3-15H,16-18,28H2,1-2H3,(H,32,33)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	7.10E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Advinus Therapeutics Ltd Curated by ChEMBL					Assay Description Inhibition of recombinant human PTP1B expressed in Escherichia coli expression system using pNPP as substrate preincubated for 30 mins followed by su...				Bioorg Med Chem 25: 67-74 (2017) Article DOI: 10.1016/j.bmc.2016.10.012 BindingDB Entry DOI: 10.7270/Q23F4RN5
					More data for this Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 1 (Homo sapiens (Human))	BDBM50206292 (CHEMBL3904964) Show SMILES COc1ccc(cc1)-c1noc(n1)C(Cc1ccc(cc1)-n1ncc(C(O)=O)c1N)c1ccc(F)cc1 Show InChI InChI=1S/C27H22FN5O4/c1-36-21-12-6-18(7-13-21)25-31-26(37-32-25)22(17-4-8-19(28)9-5-17)14-16-2-10-20(11-3-16)33-24(29)23(15-30-33)27(34)35/h2-13,15,22H,14,29H2,1H3,(H,34,35)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	8.10E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Advinus Therapeutics Ltd Curated by ChEMBL					Assay Description Inhibition of recombinant human PTP1B expressed in Escherichia coli expression system using pNPP as substrate preincubated for 30 mins followed by su...				Bioorg Med Chem 25: 67-74 (2017) Article DOI: 10.1016/j.bmc.2016.10.012 BindingDB Entry DOI: 10.7270/Q23F4RN5
					More data for this Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 1 (Homo sapiens (Human))	BDBM50206294 (CHEMBL3960817) Show SMILES COc1ccc(cc1)C(Cc1ccc(cc1)-n1ncc(C(O)=O)c1N)c1nc(no1)-c1cccc(F)c1 Show InChI InChI=1S/C27H22FN5O4/c1-36-21-11-7-17(8-12-21)22(26-31-25(32-37-26)18-3-2-4-19(28)14-18)13-16-5-9-20(10-6-16)33-24(29)23(15-30-33)27(34)35/h2-12,14-15,22H,13,29H2,1H3,(H,34,35)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	8.60E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Advinus Therapeutics Ltd Curated by ChEMBL					Assay Description Inhibition of recombinant human PTP1B expressed in Escherichia coli expression system using pNPP as substrate preincubated for 30 mins followed by su...				Bioorg Med Chem 25: 67-74 (2017) Article DOI: 10.1016/j.bmc.2016.10.012 BindingDB Entry DOI: 10.7270/Q23F4RN5
					More data for this Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 1 (Homo sapiens (Human))	BDBM50206289 (CHEMBL3927708) Show SMILES Nc1c(cnn1-c1ccc(CN(Cc2ccc(Cl)cc2)Cc2ccc(F)c(F)c2)cc1)C(O)=O Show InChI InChI=1S/C25H21ClF2N4O2/c26-19-6-1-16(2-7-19)13-31(15-18-5-10-22(27)23(28)11-18)14-17-3-8-20(9-4-17)32-24(29)21(12-30-32)25(33)34/h1-12H,13-15,29H2,(H,33,34)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.10E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Advinus Therapeutics Ltd Curated by ChEMBL					Assay Description Inhibition of recombinant human PTP1B expressed in Escherichia coli expression system using pNPP as substrate preincubated for 30 mins followed by su...				Bioorg Med Chem 25: 67-74 (2017) Article DOI: 10.1016/j.bmc.2016.10.012 BindingDB Entry DOI: 10.7270/Q23F4RN5
					More data for this Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 1 (Homo sapiens (Human))	BDBM50206293 (CHEMBL3950714) Show SMILES Nc1c(cnn1-c1ccc(CN(Cc2ccc(F)cc2)Cc2ccc(F)c(F)c2)cc1)C(O)=O Show InChI InChI=1S/C25H21F3N4O2/c26-19-6-1-16(2-7-19)13-31(15-18-5-10-22(27)23(28)11-18)14-17-3-8-20(9-4-17)32-24(29)21(12-30-32)25(33)34/h1-12H,13-15,29H2,(H,33,34)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.30E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Advinus Therapeutics Ltd Curated by ChEMBL					Assay Description Inhibition of recombinant human PTP1B expressed in Escherichia coli expression system using pNPP as substrate preincubated for 30 mins followed by su...				Bioorg Med Chem 25: 67-74 (2017) Article DOI: 10.1016/j.bmc.2016.10.012 BindingDB Entry DOI: 10.7270/Q23F4RN5
					More data for this Ligand-Target Pair