BDBM50382163 CHEMBL2023820

SMILES: OC(=O)c1cccc(Nc2ccc([N+]([O-])=O)c3ccccc23)c1

InChI Key: InChIKey=ZLIDMWNTWSBTSM-UHFFFAOYSA-N

Data: 7 IC50

PDB links: 1 PDB ID matches this monomer.

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 = 50382163   

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
Aldo-keto reductase family 1 member C4 (AK1C4) (Homo sapiens (Human))	BDBM50382163 (CHEMBL2023820) Show SMILES OC(=O)c1cccc(Nc2ccc([N+]([O-])=O)c3ccccc23)c1 Show InChI InChI=1S/C17H12N2O4/c20-17(21)11-4-3-5-12(10-11)18-15-8-9-16(19(22)23)14-7-2-1-6-13(14)15/h1-10,18H,(H,20,21)	PDB UniProtKB/SwissProt GoogleScholar	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	8.17E+3	n/a	n/a	n/a	n/a	n/a	n/a
Perelman School of Medicine University of Pennsylvania Curated by ChEMBL					Assay Description Inhibition of recombinant AKR1C4 assessed as enzyme catalyzed oxidation of S-tetralol by fluorimetric assay				Bioorg Med Chem Lett 22: 3492-7 (2012) Article DOI: 10.1016/j.bmcl.2012.03.085 BindingDB Entry DOI: 10.7270/Q24M95JQ
					More data for this Ligand-Target Pair
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3) (Homo sapiens (Human))	BDBM50382163 (CHEMBL2023820) Show SMILES OC(=O)c1cccc(Nc2ccc([N+]([O-])=O)c3ccccc23)c1 Show InChI InChI=1S/C17H12N2O4/c20-17(21)11-4-3-5-12(10-11)18-15-8-9-16(19(22)23)14-7-2-1-6-13(14)15/h1-10,18H,(H,20,21)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	80	n/a	n/a	n/a	n/a	n/a	n/a
Perelman School of Medicine University of Pennsylvania Curated by ChEMBL					Assay Description Inhibition of recombinant AKR1C3 assessed as enzyme catalyzed oxidation of S-tetralol by fluorimetric assay				Bioorg Med Chem Lett 22: 3492-7 (2012) Article DOI: 10.1016/j.bmcl.2012.03.085 BindingDB Entry DOI: 10.7270/Q24M95JQ
					More data for this Ligand-Target Pair				3D Structure (crystal)
Androgen Receptor (Homo sapiens (Human))	BDBM50382163 (CHEMBL2023820) Show SMILES OC(=O)c1cccc(Nc2ccc([N+]([O-])=O)c3ccccc23)c1 Show InChI InChI=1S/C17H12N2O4/c20-17(21)11-4-3-5-12(10-11)18-15-8-9-16(19(22)23)14-7-2-1-6-13(14)15/h1-10,18H,(H,20,21)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	4.70E+3	n/a	n/a	n/a	n/a	n/a	n/a
Perelman School of Medicine University of Pennsylvania Curated by ChEMBL					Assay Description Antagonist activity at androgen receptor expressed in HeLa-AR3A-PSA-(ARE)4-Luc13 cells assessed as rightward shift of DHT-induced response incubated ...				Bioorg Med Chem Lett 22: 3492-7 (2012) Article DOI: 10.1016/j.bmcl.2012.03.085 BindingDB Entry DOI: 10.7270/Q24M95JQ
					More data for this Ligand-Target Pair
Cyclooxygenase (Homo sapiens (Human))	BDBM50382163 (CHEMBL2023820) Show SMILES OC(=O)c1cccc(Nc2ccc([N+]([O-])=O)c3ccccc23)c1 Show InChI InChI=1S/C17H12N2O4/c20-17(21)11-4-3-5-12(10-11)18-15-8-9-16(19(22)23)14-7-2-1-6-13(14)15/h1-10,18H,(H,20,21)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
Perelman School of Medicine University of Pennsylvania Curated by ChEMBL					Assay Description Inhibition of recombinant COX2				Bioorg Med Chem Lett 22: 3492-7 (2012) Article DOI: 10.1016/j.bmcl.2012.03.085 BindingDB Entry DOI: 10.7270/Q24M95JQ
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member C2 (Homo sapiens (Human))	BDBM50382163 (CHEMBL2023820) Show SMILES OC(=O)c1cccc(Nc2ccc([N+]([O-])=O)c3ccccc23)c1 Show InChI InChI=1S/C17H12N2O4/c20-17(21)11-4-3-5-12(10-11)18-15-8-9-16(19(22)23)14-7-2-1-6-13(14)15/h1-10,18H,(H,20,21)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	8.17E+3	n/a	n/a	n/a	n/a	n/a	n/a
Perelman School of Medicine University of Pennsylvania Curated by ChEMBL					Assay Description Inhibition of recombinant AKR1C2 assessed as enzyme catalyzed oxidation of S-tetralol by fluorimetric assay				Bioorg Med Chem Lett 22: 3492-7 (2012) Article DOI: 10.1016/j.bmcl.2012.03.085 BindingDB Entry DOI: 10.7270/Q24M95JQ
					More data for this Ligand-Target Pair				3D Structure (crystal)
Cyclooxygenase-1 (COX-1) (Homo sapiens (Human))	BDBM50382163 (CHEMBL2023820) Show SMILES OC(=O)c1cccc(Nc2ccc([N+]([O-])=O)c3ccccc23)c1 Show InChI InChI=1S/C17H12N2O4/c20-17(21)11-4-3-5-12(10-11)18-15-8-9-16(19(22)23)14-7-2-1-6-13(14)15/h1-10,18H,(H,20,21)	PDB UniProtKB/SwissProt GoogleScholar	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
Perelman School of Medicine University of Pennsylvania Curated by ChEMBL					Assay Description Inhibition of recombinant COX1				Bioorg Med Chem Lett 22: 3492-7 (2012) Article DOI: 10.1016/j.bmcl.2012.03.085 BindingDB Entry DOI: 10.7270/Q24M95JQ
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member C1 (Homo sapiens (Human))	BDBM50382163 (CHEMBL2023820) Show SMILES OC(=O)c1cccc(Nc2ccc([N+]([O-])=O)c3ccccc23)c1 Show InChI InChI=1S/C17H12N2O4/c20-17(21)11-4-3-5-12(10-11)18-15-8-9-16(19(22)23)14-7-2-1-6-13(14)15/h1-10,18H,(H,20,21)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	1.11E+4	n/a	n/a	n/a	n/a	n/a	n/a
Perelman School of Medicine University of Pennsylvania Curated by ChEMBL					Assay Description Inhibition of recombinant AKR1C1 assessed as enzyme catalyzed oxidation of S-tetralol by fluorimetric assay				Bioorg Med Chem Lett 22: 3492-7 (2012) Article DOI: 10.1016/j.bmcl.2012.03.085 BindingDB Entry DOI: 10.7270/Q24M95JQ
					More data for this Ligand-Target Pair				3D Structure (crystal)