BDBM50257794 CHEMBL4084750

SMILES: CCc1nc2ccc(cn2c1N(C)c1nc(cs1)-c1ccc(Cl)cc1)C(=O)NCCO

InChI Key: InChIKey=AJXBYLMJPOAPRK-UHFFFAOYSA-N

Data: 3 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 3 hits for monomerid = 50257794   

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 2 (Rattus norvegicus)	BDBM50257794 (CHEMBL4084750) Show SMILES CCc1nc2ccc(cn2c1N(C)c1nc(cs1)-c1ccc(Cl)cc1)C(=O)NCCO Show InChI InChI=1S/C22H22ClN5O2S/c1-3-17-21(28-12-15(6-9-19(28)25-17)20(30)24-10-11-29)27(2)22-26-18(13-31-22)14-4-7-16(23)8-5-14/h4-9,12-13,29H,3,10-11H2,1-2H3,(H,24,30)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	KEGG PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>5.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Galapagos SASU , 102 Avenue Gaston Roussel, 93230 Romainville, France. Curated by ChEMBL					Assay Description Inhibition of ATX in rat plasma assessed as reduction in plasma lysophosphatidic acid 18:2 levels after 2 hrs by LC-MS/MS method				J Med Chem 60: 7371-7392 (2017) Article DOI: 10.1021/acs.jmedchem.7b00647 BindingDB Entry DOI: 10.7270/Q2R213VZ
					More data for this Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2 (Homo sapiens (Human))	BDBM50257794 (CHEMBL4084750) Show SMILES CCc1nc2ccc(cn2c1N(C)c1nc(cs1)-c1ccc(Cl)cc1)C(=O)NCCO Show InChI InChI=1S/C22H22ClN5O2S/c1-3-17-21(28-12-15(6-9-19(28)25-17)20(30)24-10-11-29)27(2)22-26-18(13-31-22)14-4-7-16(23)8-5-14/h4-9,12-13,29H,3,10-11H2,1-2H3,(H,24,30)	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	KEGG PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	122	n/a	n/a	n/a	n/a	n/a	n/a
Galapagos SASU , 102 Avenue Gaston Roussel, 93230 Romainville, France. Curated by ChEMBL					Assay Description Inhibition of glycosylated human ATX using FS-3 as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by fluore...				J Med Chem 60: 7371-7392 (2017) Article DOI: 10.1021/acs.jmedchem.7b00647 BindingDB Entry DOI: 10.7270/Q2R213VZ
					More data for this Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2 (Homo sapiens (Human))	BDBM50257794 (CHEMBL4084750) Show SMILES CCc1nc2ccc(cn2c1N(C)c1nc(cs1)-c1ccc(Cl)cc1)C(=O)NCCO Show InChI InChI=1S/C22H22ClN5O2S/c1-3-17-21(28-12-15(6-9-19(28)25-17)20(30)24-10-11-29)27(2)22-26-18(13-31-22)14-4-7-16(23)8-5-14/h4-9,12-13,29H,3,10-11H2,1-2H3,(H,24,30)	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	KEGG PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Galapagos SASU , 102 Avenue Gaston Roussel, 93230 Romainville, France. Curated by ChEMBL					Assay Description Inhibition of glycosylated human ATX using LPC 16:0 as substrate after 30 mins by luminescence assay				J Med Chem 60: 7371-7392 (2017) Article DOI: 10.1021/acs.jmedchem.7b00647 BindingDB Entry DOI: 10.7270/Q2R213VZ
					More data for this Ligand-Target Pair