BDBM50457711 CHEMBL4211426

SMILES: CS(=O)(=O)c1ccc(OCC2CC2)c(c1)C(=O)N1Cc2cn(nc2C1)-c1ccccc1F

InChI Key: InChIKey=QTCZENNLHAHFPC-UHFFFAOYSA-N

Data: 10 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 10 hits for monomerid = 50457711   

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
Glycine transporter 1 (Homo sapiens (Human))	BDBM50457711 (CHEMBL4211426) Show SMILES CS(=O)(=O)c1ccc(OCC2CC2)c(c1)C(=O)N1Cc2cn(nc2C1)-c1ccccc1F Show InChI InChI=1S/C23H22FN3O4S/c1-32(29,30)17-8-9-22(31-14-15-6-7-15)18(10-17)23(28)26-11-16-12-27(25-20(16)13-26)21-5-3-2-4-19(21)24/h2-5,8-10,12,15H,6-7,11,13-14H2,1H3	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	38	n/a	n/a	n/a	n/a	n/a	n/a
Dart NeuroScience LLC Curated by ChEMBL					Assay Description Inhibition of recombinant human GlyT1c expressed in HEK293 cells assessed as reduction in [14C]glycine uptake after 2 hrs by microbeta scintillation ...				J Med Chem 61: 6018-6033 (2018) Article DOI: 10.1021/acs.jmedchem.8b00372 BindingDB Entry DOI: 10.7270/Q2GB26PM
					More data for this Ligand-Target Pair
1,3-beta-glucan synthase component GLS2 (Saccharomyces cerevisiae)	BDBM50457711 (CHEMBL4211426) Show SMILES CS(=O)(=O)c1ccc(OCC2CC2)c(c1)C(=O)N1Cc2cn(nc2C1)-c1ccccc1F Show InChI InChI=1S/C23H22FN3O4S/c1-32(29,30)17-8-9-22(31-14-15-6-7-15)18(10-17)23(28)26-11-16-12-27(25-20(16)13-26)21-5-3-2-4-19(21)24/h2-5,8-10,12,15H,6-7,11,13-14H2,1H3	KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	9.90E+3	n/a	n/a	n/a	n/a	n/a	n/a
Dart NeuroScience LLC Curated by ChEMBL					Assay Description Inhibition of human ERG expressed in CHO cells at 10 nM to 10 uM at holding potential of -80 mV measured after 5 mins by QPatch automated patch clamp...				J Med Chem 61: 6018-6033 (2018) Article DOI: 10.1021/acs.jmedchem.8b00372 BindingDB Entry DOI: 10.7270/Q2GB26PM
					More data for this Ligand-Target Pair
Glycine transporter 1 (attus norvegicus (Rat))	BDBM50457711 (CHEMBL4211426) Show SMILES CS(=O)(=O)c1ccc(OCC2CC2)c(c1)C(=O)N1Cc2cn(nc2C1)-c1ccccc1F Show InChI InChI=1S/C23H22FN3O4S/c1-32(29,30)17-8-9-22(31-14-15-6-7-15)18(10-17)23(28)26-11-16-12-27(25-20(16)13-26)21-5-3-2-4-19(21)24/h2-5,8-10,12,15H,6-7,11,13-14H2,1H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	28	n/a	n/a	n/a	n/a	n/a	n/a
Dart NeuroScience LLC Curated by ChEMBL					Assay Description Inhibition of GlyT1 in primary rat cortical neurons assessed as reduction in [14C]glycine uptake after 2 hrs by microbeta scintillation counting meth...				J Med Chem 61: 6018-6033 (2018) Article DOI: 10.1021/acs.jmedchem.8b00372 BindingDB Entry DOI: 10.7270/Q2GB26PM
					More data for this Ligand-Target Pair
Cytochrome P450 1A2 (Homo sapiens (Human))	BDBM50457711 (CHEMBL4211426) Show SMILES CS(=O)(=O)c1ccc(OCC2CC2)c(c1)C(=O)N1Cc2cn(nc2C1)-c1ccccc1F Show InChI InChI=1S/C23H22FN3O4S/c1-32(29,30)17-8-9-22(31-14-15-6-7-15)18(10-17)23(28)26-11-16-12-27(25-20(16)13-26)21-5-3-2-4-19(21)24/h2-5,8-10,12,15H,6-7,11,13-14H2,1H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Dart NeuroScience LLC Curated by ChEMBL					Assay Description Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate measured after 10 mins in presence of NADPH by LC-MS/MS analysis				J Med Chem 61: 6018-6033 (2018) Article DOI: 10.1021/acs.jmedchem.8b00372 BindingDB Entry DOI: 10.7270/Q2GB26PM
					More data for this Ligand-Target Pair
Cytochrome P450 2C19 (Homo sapiens (Human))	BDBM50457711 (CHEMBL4211426) Show SMILES CS(=O)(=O)c1ccc(OCC2CC2)c(c1)C(=O)N1Cc2cn(nc2C1)-c1ccccc1F Show InChI InChI=1S/C23H22FN3O4S/c1-32(29,30)17-8-9-22(31-14-15-6-7-15)18(10-17)23(28)26-11-16-12-27(25-20(16)13-26)21-5-3-2-4-19(21)24/h2-5,8-10,12,15H,6-7,11,13-14H2,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Dart NeuroScience LLC Curated by ChEMBL					Assay Description Inhibition of CYP2C19 in human liver microsomes using S-mephenytoin as substrate measured after 10 mins in presence of NADPH by LC-MS/MS analysis				J Med Chem 61: 6018-6033 (2018) Article DOI: 10.1021/acs.jmedchem.8b00372 BindingDB Entry DOI: 10.7270/Q2GB26PM
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50457711 (CHEMBL4211426) Show SMILES CS(=O)(=O)c1ccc(OCC2CC2)c(c1)C(=O)N1Cc2cn(nc2C1)-c1ccccc1F Show InChI InChI=1S/C23H22FN3O4S/c1-32(29,30)17-8-9-22(31-14-15-6-7-15)18(10-17)23(28)26-11-16-12-27(25-20(16)13-26)21-5-3-2-4-19(21)24/h2-5,8-10,12,15H,6-7,11,13-14H2,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Dart NeuroScience LLC Curated by ChEMBL					Assay Description Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate measured after 7 mins in presence of NADPH by LC-MS/MS analysis				J Med Chem 61: 6018-6033 (2018) Article DOI: 10.1021/acs.jmedchem.8b00372 BindingDB Entry DOI: 10.7270/Q2GB26PM
					More data for this Ligand-Target Pair
Cytochrome P450 3A5 (CYP3A5) (Homo sapiens (Human))	BDBM50457711 (CHEMBL4211426) Show SMILES CS(=O)(=O)c1ccc(OCC2CC2)c(c1)C(=O)N1Cc2cn(nc2C1)-c1ccccc1F Show InChI InChI=1S/C23H22FN3O4S/c1-32(29,30)17-8-9-22(31-14-15-6-7-15)18(10-17)23(28)26-11-16-12-27(25-20(16)13-26)21-5-3-2-4-19(21)24/h2-5,8-10,12,15H,6-7,11,13-14H2,1H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Dart NeuroScience LLC Curated by ChEMBL					Assay Description Inhibition of CYP3A5 in human liver microsomes using midazolam as substrate measured after 10 mins in presence of NADPH by LC-MS/MS analysis				J Med Chem 61: 6018-6033 (2018) Article DOI: 10.1021/acs.jmedchem.8b00372 BindingDB Entry DOI: 10.7270/Q2GB26PM
					More data for this Ligand-Target Pair
Glycine transporter 2 (Homo sapiens (Human))	BDBM50457711 (CHEMBL4211426) Show SMILES CS(=O)(=O)c1ccc(OCC2CC2)c(c1)C(=O)N1Cc2cn(nc2C1)-c1ccccc1F Show InChI InChI=1S/C23H22FN3O4S/c1-32(29,30)17-8-9-22(31-14-15-6-7-15)18(10-17)23(28)26-11-16-12-27(25-20(16)13-26)21-5-3-2-4-19(21)24/h2-5,8-10,12,15H,6-7,11,13-14H2,1H3	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Dart NeuroScience LLC Curated by ChEMBL					Assay Description Inhibition of recombinant human GlyT2 expressed in HEK293 cells assessed as reduction in [14C]glycine uptake after 2 hrs by microbeta scintillation c...				J Med Chem 61: 6018-6033 (2018) Article DOI: 10.1021/acs.jmedchem.8b00372 BindingDB Entry DOI: 10.7270/Q2GB26PM
					More data for this Ligand-Target Pair
Cytochrome P450 2C9 (Homo sapiens (Human))	BDBM50457711 (CHEMBL4211426) Show SMILES CS(=O)(=O)c1ccc(OCC2CC2)c(c1)C(=O)N1Cc2cn(nc2C1)-c1ccccc1F Show InChI InChI=1S/C23H22FN3O4S/c1-32(29,30)17-8-9-22(31-14-15-6-7-15)18(10-17)23(28)26-11-16-12-27(25-20(16)13-26)21-5-3-2-4-19(21)24/h2-5,8-10,12,15H,6-7,11,13-14H2,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Dart NeuroScience LLC Curated by ChEMBL					Assay Description Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate measured after 10 mins in presence of NADPH by LC-MS/MS analysis				J Med Chem 61: 6018-6033 (2018) Article DOI: 10.1021/acs.jmedchem.8b00372 BindingDB Entry DOI: 10.7270/Q2GB26PM
					More data for this Ligand-Target Pair
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50457711 (CHEMBL4211426) Show SMILES CS(=O)(=O)c1ccc(OCC2CC2)c(c1)C(=O)N1Cc2cn(nc2C1)-c1ccccc1F Show InChI InChI=1S/C23H22FN3O4S/c1-32(29,30)17-8-9-22(31-14-15-6-7-15)18(10-17)23(28)26-11-16-12-27(25-20(16)13-26)21-5-3-2-4-19(21)24/h2-5,8-10,12,15H,6-7,11,13-14H2,1H3	PDB UniProtKB/SwissProt UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Dart NeuroScience LLC Curated by ChEMBL					Assay Description Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate measured after 10 mins in presence of NADPH by LC-MS/MS analysis				J Med Chem 61: 6018-6033 (2018) Article DOI: 10.1021/acs.jmedchem.8b00372 BindingDB Entry DOI: 10.7270/Q2GB26PM
					More data for this Ligand-Target Pair