BDBM50544441 CHEMBL4637373

SMILES: OC(=O)C(=O)Nc1ccc(cc1)C#Cc1ccc(cc1Br)C(F)(F)F

InChI Key: InChIKey=LUVQLVJTOZVLDB-UHFFFAOYSA-N

Data: 1 KI  8 IC50

Find this compound or compounds like it in BindingDB or PDB:

Substructure Similarity at least:  must be >=0.5 Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 13 hits for monomerid = 50544441   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Phosphotyrosine protein phosphatase (Mycobacterium tuberculosis)	BDBM50544441 (CHEMBL4637373) Show SMILES OC(=O)C(=O)Nc1ccc(cc1)C#Cc1ccc(cc1Br)C(F)(F)F Show InChI InChI=1S/C17H9BrF3NO3/c18-14-9-12(17(19,20)21)6-5-11(14)4-1-10-2-7-13(8-3-10)22-15(23)16(24)25/h2-3,5-9H,(H,22,23)(H,24,25)	PDB MMDB KEGG UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	PubMed	1.20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University Curated by ChEMBL					Assay Description Competitive inhibition of Mycobacterium tuberculosis PTPB expressed in Escherichia coli BL21 (DE3) using varying levels of p-nitrophenyl phosphate as...				J Med Chem 63: 9212-9227 (2020)
					More data for this Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 11 (Homo sapiens)	BDBM50544441 (CHEMBL4637373) Show SMILES OC(=O)C(=O)Nc1ccc(cc1)C#Cc1ccc(cc1Br)C(F)(F)F Show InChI InChI=1S/C17H9BrF3NO3/c18-14-9-12(17(19,20)21)6-5-11(14)4-1-10-2-7-13(8-3-10)22-15(23)16(24)25/h2-3,5-9H,(H,22,23)(H,24,25)	PDB KEGG GoogleScholar AffyNet	PC cid PC sid UniChem	PubMed	n/a	n/a	1.52E+4	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University Curated by ChEMBL					Assay Description Inhibition of SHP2 (unknown origin) expressed in Escherichia coli BL21 using p-nitrophenyl phosphate as substrate measured after 30 mins by UV-vis sp...				J Med Chem 63: 9212-9227 (2020)
					More data for this Ligand-Target Pair
Protein-tyrosine phosphatase 1B (Homo sapiens (Human))	BDBM50544441 (CHEMBL4637373) Show SMILES OC(=O)C(=O)Nc1ccc(cc1)C#Cc1ccc(cc1Br)C(F)(F)F Show InChI InChI=1S/C17H9BrF3NO3/c18-14-9-12(17(19,20)21)6-5-11(14)4-1-10-2-7-13(8-3-10)22-15(23)16(24)25/h2-3,5-9H,(H,22,23)(H,24,25)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	PubMed	n/a	n/a	1.64E+4	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University Curated by ChEMBL					Assay Description Inhibition of PTP1B (unknown origin) expressed in Escherichia coli BL21 using p-nitrophenyl phosphate as substrate measured after 30 mins by UV-vis s...				J Med Chem 63: 9212-9227 (2020)
					More data for this Ligand-Target Pair
Protein-tyrosine phosphatase 1C (Homo sapiens (Human))	BDBM50544441 (CHEMBL4637373) Show SMILES OC(=O)C(=O)Nc1ccc(cc1)C#Cc1ccc(cc1Br)C(F)(F)F Show InChI InChI=1S/C17H9BrF3NO3/c18-14-9-12(17(19,20)21)6-5-11(14)4-1-10-2-7-13(8-3-10)22-15(23)16(24)25/h2-3,5-9H,(H,22,23)(H,24,25)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	PubMed	n/a	n/a	3.38E+4	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University Curated by ChEMBL					Assay Description Inhibition of SHP1 (unknown origin) expressed in Escherichia coli BL21 using p-nitrophenyl phosphate as substrate measured after 30 mins by UV-vis sp...				J Med Chem 63: 9212-9227 (2020)
					More data for this Ligand-Target Pair
Phosphotyrosine protein phosphatase (Mycobacterium tuberculosis)	BDBM50544441 (CHEMBL4637373) Show SMILES OC(=O)C(=O)Nc1ccc(cc1)C#Cc1ccc(cc1Br)C(F)(F)F Show InChI InChI=1S/C17H9BrF3NO3/c18-14-9-12(17(19,20)21)6-5-11(14)4-1-10-2-7-13(8-3-10)22-15(23)16(24)25/h2-3,5-9H,(H,22,23)(H,24,25)	PDB MMDB KEGG UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	PubMed	n/a	n/a	21	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University Curated by ChEMBL					Assay Description Inhibition of Mycobacterium tuberculosis PTPB I203A mutant expressed in Escherichia coli BL21 (DE3) using p-nitrophenyl phosphate as substrate measur...				J Med Chem 63: 9212-9227 (2020)
					More data for this Ligand-Target Pair
Phosphotyrosine protein phosphatase (Mycobacterium tuberculosis)	BDBM50544441 (CHEMBL4637373) Show SMILES OC(=O)C(=O)Nc1ccc(cc1)C#Cc1ccc(cc1Br)C(F)(F)F Show InChI InChI=1S/C17H9BrF3NO3/c18-14-9-12(17(19,20)21)6-5-11(14)4-1-10-2-7-13(8-3-10)22-15(23)16(24)25/h2-3,5-9H,(H,22,23)(H,24,25)	PDB MMDB KEGG UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	PubMed	n/a	n/a	75	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University Curated by ChEMBL					Assay Description Inhibition of Mycobacterium tuberculosis PTPB I207A mutant expressed in Escherichia coli BL21 (DE3) using p-nitrophenyl phosphate as substrate measur...				J Med Chem 63: 9212-9227 (2020)
					More data for this Ligand-Target Pair
Protein-tyrosine phosphatase 1B (Homo sapiens (Human))	US11192850, Entry 4u (CHEMBL4637373) Show SMILES OC(=O)C(=O)Nc1ccc(cc1)C#Cc1ccc(cc1Br)C(F)(F)F Show InChI InChI=1S/C17H9BrF3NO3/c18-14-9-12(17(19,20)21)6-5-11(14)4-1-10-2-7-13(8-3-10)22-15(23)16(24)25/h2-3,5-9H,(H,22,23)(H,24,25)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem		n/a	n/a	1.64E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
Phosphotyrosine protein phosphatase (Mycobacterium tuberculosis)	BDBM50544441 (CHEMBL4637373) Show SMILES OC(=O)C(=O)Nc1ccc(cc1)C#Cc1ccc(cc1Br)C(F)(F)F Show InChI InChI=1S/C17H9BrF3NO3/c18-14-9-12(17(19,20)21)6-5-11(14)4-1-10-2-7-13(8-3-10)22-15(23)16(24)25/h2-3,5-9H,(H,22,23)(H,24,25)	PDB MMDB KEGG UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	PubMed	n/a	n/a	7.40E+3	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University Curated by ChEMBL					Assay Description Inhibition of Mycobacterium tuberculosis PTPB F161S mutant expressed in Escherichia coli BL21 (DE3) using p-nitrophenyl phosphate as substrate measur...				J Med Chem 63: 9212-9227 (2020)
					More data for this Ligand-Target Pair
Triple specificity protein phosphatase PtpB ()	US11192850, Entry 4u (CHEMBL4637373) Show SMILES OC(=O)C(=O)Nc1ccc(cc1)C#Cc1ccc(cc1Br)C(F)(F)F Show InChI InChI=1S/C17H9BrF3NO3/c18-14-9-12(17(19,20)21)6-5-11(14)4-1-10-2-7-13(8-3-10)22-15(23)16(24)25/h2-3,5-9H,(H,22,23)(H,24,25)	GoogleScholar AffyNet	PC cid PC sid UniChem		n/a	n/a	4.10	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
Protein-tyrosine phosphatase 2C (Homo sapiens (Human))	US11192850, Entry 4u (CHEMBL4637373) Show SMILES OC(=O)C(=O)Nc1ccc(cc1)C#Cc1ccc(cc1Br)C(F)(F)F Show InChI InChI=1S/C17H9BrF3NO3/c18-14-9-12(17(19,20)21)6-5-11(14)4-1-10-2-7-13(8-3-10)22-15(23)16(24)25/h2-3,5-9H,(H,22,23)(H,24,25)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem		n/a	n/a	1.52E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
Protein-tyrosine phosphatase 1C (Homo sapiens (Human))	US11192850, Entry 4u (CHEMBL4637373) Show SMILES OC(=O)C(=O)Nc1ccc(cc1)C#Cc1ccc(cc1Br)C(F)(F)F Show InChI InChI=1S/C17H9BrF3NO3/c18-14-9-12(17(19,20)21)6-5-11(14)4-1-10-2-7-13(8-3-10)22-15(23)16(24)25/h2-3,5-9H,(H,22,23)(H,24,25)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem		n/a	n/a	3.38E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
Phosphotyrosine protein phosphatase (Mycobacterium tuberculosis)	BDBM50544441 (CHEMBL4637373) Show SMILES OC(=O)C(=O)Nc1ccc(cc1)C#Cc1ccc(cc1Br)C(F)(F)F Show InChI InChI=1S/C17H9BrF3NO3/c18-14-9-12(17(19,20)21)6-5-11(14)4-1-10-2-7-13(8-3-10)22-15(23)16(24)25/h2-3,5-9H,(H,22,23)(H,24,25)	PDB MMDB KEGG UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	PubMed	n/a	n/a	4.10	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University Curated by ChEMBL					Assay Description Inhibition of Mycobacterium tuberculosis PTPB expressed in Escherichia coli BL21 (DE3) using p-nitrophenyl phosphate as substrate measured after 30 m...				J Med Chem 63: 9212-9227 (2020)
					More data for this Ligand-Target Pair
Phosphotyrosine protein phosphatase (Mycobacterium tuberculosis)	BDBM50544441 (CHEMBL4637373) Show SMILES OC(=O)C(=O)Nc1ccc(cc1)C#Cc1ccc(cc1Br)C(F)(F)F Show InChI InChI=1S/C17H9BrF3NO3/c18-14-9-12(17(19,20)21)6-5-11(14)4-1-10-2-7-13(8-3-10)22-15(23)16(24)25/h2-3,5-9H,(H,22,23)(H,24,25)	PDB MMDB KEGG UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	PubMed	n/a	n/a	684	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University Curated by ChEMBL					Assay Description Inhibition of Mycobacterium tuberculosis PTPB I207K mutant expressed in Escherichia coli BL21 (DE3) using p-nitrophenyl phosphate as substrate measur...				J Med Chem 63: 9212-9227 (2020)
					More data for this Ligand-Target Pair