BDBM50031828 CHEMBL3360883

SMILES: COc1ccc(NC(=O)CSc2nc3cc(Br)cnc3[nH]2)cc1OC

InChI Key: InChIKey=JUCGNKQFKNDLCH-UHFFFAOYSA-N

Data: 3 KI

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 3 hits for monomerid = 50031828   

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
Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (Homo sapiens (Human))	BDBM50031828 (CHEMBL3360883) Show SMILES COc1ccc(NC(=O)CSc2nc3cc(Br)cnc3[nH]2)cc1OC Show InChI InChI=1S/C16H15BrN4O3S/c1-23-12-4-3-10(6-13(12)24-2)19-14(22)8-25-16-20-11-5-9(17)7-18-15(11)21-16/h3-7H,8H2,1-2H3,(H,19,22)(H,18,20,21)	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	192	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
KU Leuven Curated by ChEMBL					Assay Description Competitive inhibition of human NPP1 using p-Nph-5'-TMP as substrate by Lineweaver-Burk plot analysis				J Med Chem 57: 10080-100 (2014) Article DOI: 10.1021/jm501434y BindingDB Entry DOI: 10.7270/Q2377B9S
					More data for this Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (Homo sapiens (Human))	BDBM50031828 (CHEMBL3360883) Show SMILES COc1ccc(NC(=O)CSc2nc3cc(Br)cnc3[nH]2)cc1OC Show InChI InChI=1S/C16H15BrN4O3S/c1-23-12-4-3-10(6-13(12)24-2)19-14(22)8-25-16-20-11-5-9(17)7-18-15(11)21-16/h3-7H,8H2,1-2H3,(H,19,22)(H,18,20,21)	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	192	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
KU Leuven Curated by ChEMBL					Assay Description Inhibition of human NPP1 using p-Nph-5'-TMP as substrate				J Med Chem 57: 10080-100 (2014) Article DOI: 10.1021/jm501434y BindingDB Entry DOI: 10.7270/Q2377B9S
					More data for this Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (Homo sapiens (Human))	BDBM50031828 (CHEMBL3360883) Show SMILES COc1ccc(NC(=O)CSc2nc3cc(Br)cnc3[nH]2)cc1OC Show InChI InChI=1S/C16H15BrN4O3S/c1-23-12-4-3-10(6-13(12)24-2)19-14(22)8-25-16-20-11-5-9(17)7-18-15(11)21-16/h3-7H,8H2,1-2H3,(H,19,22)(H,18,20,21)	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.08E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
KU Leuven Curated by ChEMBL					Assay Description Competitive inhibition of human NPP1 using ATP as substrate by Lineweaver-Burk plot analysis				J Med Chem 57: 10080-100 (2014) Article DOI: 10.1021/jm501434y BindingDB Entry DOI: 10.7270/Q2377B9S
					More data for this Ligand-Target Pair