BDBM50052249 CHEMBL3318423

SMILES: OC1=C(Sc2ccccc2C#N)C(=O)CC(C1)c1ccccc1

InChI Key: InChIKey=ZIIOGYPKQIDCAA-UHFFFAOYSA-N

Data: 6 IC50  1 Kd

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 7 hits for monomerid = 50052249   

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
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50052249 (CHEMBL3318423) Show SMILES OC1=C(Sc2ccccc2C#N)C(=O)CC(C1)c1ccccc1 |c:1| Show InChI InChI=1S/C19H15NO2S/c20-12-14-8-4-5-9-18(14)23-19-16(21)10-15(11-17(19)22)13-6-2-1-3-7-13/h1-9,15,21H,10-11H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>5.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Genentech Curated by ChEMBL					Assay Description Inhibition of CYP3A4 (unknown origin)				Bioorg Med Chem Lett 24: 3764-71 (2014) Article DOI: 10.1016/j.bmcl.2014.06.076 BindingDB Entry DOI: 10.7270/Q2445P46
					More data for this Ligand-Target Pair
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50052249 (CHEMBL3318423) Show SMILES OC1=C(Sc2ccccc2C#N)C(=O)CC(C1)c1ccccc1 |c:1| Show InChI InChI=1S/C19H15NO2S/c20-12-14-8-4-5-9-18(14)23-19-16(21)10-15(11-17(19)22)13-6-2-1-3-7-13/h1-9,15,21H,10-11H2	PDB UniProtKB/SwissProt UniProtKB/TrEMBL GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>5.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Genentech Curated by ChEMBL					Assay Description Inhibition of CYP2D6 (unknown origin)				Bioorg Med Chem Lett 24: 3764-71 (2014) Article DOI: 10.1016/j.bmcl.2014.06.076 BindingDB Entry DOI: 10.7270/Q2445P46
					More data for this Ligand-Target Pair
Cytochrome P450 2C9 (Homo sapiens (Human))	BDBM50052249 (CHEMBL3318423) Show SMILES OC1=C(Sc2ccccc2C#N)C(=O)CC(C1)c1ccccc1 |c:1| Show InChI InChI=1S/C19H15NO2S/c20-12-14-8-4-5-9-18(14)23-19-16(21)10-15(11-17(19)22)13-6-2-1-3-7-13/h1-9,15,21H,10-11H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>5.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Genentech Curated by ChEMBL					Assay Description Inhibition of CYP2C9 (unknown origin)				Bioorg Med Chem Lett 24: 3764-71 (2014) Article DOI: 10.1016/j.bmcl.2014.06.076 BindingDB Entry DOI: 10.7270/Q2445P46
					More data for this Ligand-Target Pair
Lactate dehydrogenase A (LDHA) (Homo sapiens (Human))	BDBM50052249 (CHEMBL3318423) Show SMILES OC1=C(Sc2ccccc2C#N)C(=O)CC(C1)c1ccccc1 |c:1| Show InChI InChI=1S/C19H15NO2S/c20-12-14-8-4-5-9-18(14)23-19-16(21)10-15(11-17(19)22)13-6-2-1-3-7-13/h1-9,15,21H,10-11H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.60E+3	n/a	n/a	n/a	n/a	n/a	n/a
Genentech Curated by ChEMBL					Assay Description Inhibition of human recombinant carboxy-terminal His-tagged LDHA by UV endpoint assay				Bioorg Med Chem Lett 24: 3764-71 (2014) Article DOI: 10.1016/j.bmcl.2014.06.076 BindingDB Entry DOI: 10.7270/Q2445P46
					More data for this Ligand-Target Pair
Lactate dehydrogenase B (LDHB) (Homo sapiens (Human))	BDBM50052249 (CHEMBL3318423) Show SMILES OC1=C(Sc2ccccc2C#N)C(=O)CC(C1)c1ccccc1 |c:1| Show InChI InChI=1S/C19H15NO2S/c20-12-14-8-4-5-9-18(14)23-19-16(21)10-15(11-17(19)22)13-6-2-1-3-7-13/h1-9,15,21H,10-11H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.10E+4	n/a	n/a	n/a	n/a	n/a	n/a
Genentech Curated by ChEMBL					Assay Description Inhibition of human recombinant carboxy-terminal His-tagged LDHB by UV endpoint assay				Bioorg Med Chem Lett 24: 3764-71 (2014) Article DOI: 10.1016/j.bmcl.2014.06.076 BindingDB Entry DOI: 10.7270/Q2445P46
					More data for this Ligand-Target Pair
Lactate dehydrogenase A (LDHA) (Homo sapiens (Human))	BDBM50052249 (CHEMBL3318423) Show SMILES OC1=C(Sc2ccccc2C#N)C(=O)CC(C1)c1ccccc1 |c:1| Show InChI InChI=1S/C19H15NO2S/c20-12-14-8-4-5-9-18(14)23-19-16(21)10-15(11-17(19)22)13-6-2-1-3-7-13/h1-9,15,21H,10-11H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	1.50E+3	n/a	n/a	n/a	n/a	n/a
Genentech Curated by ChEMBL					Assay Description Inhibition of human recombinant carboxy-terminal His-tagged LDHA by SPR assay				Bioorg Med Chem Lett 24: 3764-71 (2014) Article DOI: 10.1016/j.bmcl.2014.06.076 BindingDB Entry DOI: 10.7270/Q2445P46
					More data for this Ligand-Target Pair
Cytochrome P450 1A (Homo sapiens (Human))	BDBM50052249 (CHEMBL3318423) Show SMILES OC1=C(Sc2ccccc2C#N)C(=O)CC(C1)c1ccccc1 |c:1| Show InChI InChI=1S/C19H15NO2S/c20-12-14-8-4-5-9-18(14)23-19-16(21)10-15(11-17(19)22)13-6-2-1-3-7-13/h1-9,15,21H,10-11H2	PDB MMDB Reactome pathway KEGG B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>5.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Genentech Curated by ChEMBL					Assay Description Inhibition of CYP1A2 (unknown origin)				Bioorg Med Chem Lett 24: 3764-71 (2014) Article DOI: 10.1016/j.bmcl.2014.06.076 BindingDB Entry DOI: 10.7270/Q2445P46
					More data for this Ligand-Target Pair