BDBM50532066 CHEMBL4537290

SMILES: CC(C)C(=O)C1=C(O)C(=O)N(C1c1ccccc1OCCO)c1ccc(cc1)-c1ccsc1

InChI Key: InChIKey=FDLDOOPLMYSDGD-UHFFFAOYSA-N

Data: 4 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 4 hits for monomerid = 50532066   

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 1A2 (Homo sapiens (Human))	BDBM50532066 (CHEMBL4537290) Show SMILES CC(C)C(=O)C1=C(O)C(=O)N(C1c1ccccc1OCCO)c1ccc(cc1)-c1ccsc1 |c:5| Show InChI InChI=1S/C26H25NO5S/c1-16(2)24(29)22-23(20-5-3-4-6-21(20)32-13-12-28)27(26(31)25(22)30)19-9-7-17(8-10-19)18-11-14-33-15-18/h3-11,14-16,23,28,30H,12-13H2,1-2H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>2.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Shionogi & Co., Ltd. Curated by ChEMBL					Assay Description Inhibition of CYP1A2 (unknown origin)				Bioorg Med Chem Lett 29: 688-693 (2019) Article DOI: 10.1016/j.bmcl.2019.01.039
					More data for this Ligand-Target Pair
P2X purinoceptor 3 (Homo sapiens (Human))	BDBM50532066 (CHEMBL4537290) Show SMILES CC(C)C(=O)C1=C(O)C(=O)N(C1c1ccccc1OCCO)c1ccc(cc1)-c1ccsc1 |c:5| Show InChI InChI=1S/C26H25NO5S/c1-16(2)24(29)22-23(20-5-3-4-6-21(20)32-13-12-28)27(26(31)25(22)30)19-9-7-17(8-10-19)18-11-14-33-15-18/h3-11,14-16,23,28,30H,12-13H2,1-2H3	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	13	n/a	n/a	n/a	n/a	n/a	n/a
Shionogi & Co., Ltd. Curated by ChEMBL					Assay Description Antagonist activity at human P2X3 receptor expressed in rat C6BU-1 cells measured up to 3 mins by Fluo-3/AM dye-based fluorescence assay				Bioorg Med Chem Lett 29: 688-693 (2019) Article DOI: 10.1016/j.bmcl.2019.01.039
					More data for this Ligand-Target Pair
Cytochrome P450 2C9 (Homo sapiens (Human))	BDBM50532066 (CHEMBL4537290) Show SMILES CC(C)C(=O)C1=C(O)C(=O)N(C1c1ccccc1OCCO)c1ccc(cc1)-c1ccsc1 |c:5| Show InChI InChI=1S/C26H25NO5S/c1-16(2)24(29)22-23(20-5-3-4-6-21(20)32-13-12-28)27(26(31)25(22)30)19-9-7-17(8-10-19)18-11-14-33-15-18/h3-11,14-16,23,28,30H,12-13H2,1-2H3	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	9.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Shionogi & Co., Ltd. Curated by ChEMBL					Assay Description Inhibition of CYP2C9 (unknown origin)				Bioorg Med Chem Lett 29: 688-693 (2019) Article DOI: 10.1016/j.bmcl.2019.01.039
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50532066 (CHEMBL4537290) Show SMILES CC(C)C(=O)C1=C(O)C(=O)N(C1c1ccccc1OCCO)c1ccc(cc1)-c1ccsc1 |c:5| Show InChI InChI=1S/C26H25NO5S/c1-16(2)24(29)22-23(20-5-3-4-6-21(20)32-13-12-28)27(26(31)25(22)30)19-9-7-17(8-10-19)18-11-14-33-15-18/h3-11,14-16,23,28,30H,12-13H2,1-2H3	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	>2.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Shionogi & Co., Ltd. Curated by ChEMBL					Assay Description Inhibition of CYP3A4 (unknown origin)				Bioorg Med Chem Lett 29: 688-693 (2019) Article DOI: 10.1016/j.bmcl.2019.01.039
					More data for this Ligand-Target Pair