BDBM50466713 CHEMBL4295234

SMILES: COc1cc(cc(c1O)[N+]([O-])=O)C1c2c(CCCc3ccccc3)n[nH]c2OC(N)=C1C#N

InChI Key: InChIKey=YSFHMVQLBSVINT-UHFFFAOYSA-N

Data: 2 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 2 hits for monomerid = 50466713   

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 C3 (Homo sapiens (Human))	BDBM50466713 (CHEMBL4295234) Show SMILES COc1cc(cc(c1O)[N+]([O-])=O)C1c2c(CCCc3ccccc3)n[nH]c2OC(N)=C1C#N |c:32| Show InChI InChI=1S/C23H21N5O5/c1-32-18-11-14(10-17(21(18)29)28(30)31)19-15(12-24)22(25)33-23-20(19)16(26-27-23)9-5-8-13-6-3-2-4-7-13/h2-4,6-7,10-11,19,29H,5,8-9,25H2,1H3,(H,26,27)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	469	n/a	n/a	n/a	n/a	n/a	n/a
Guangzhou Medical University Curated by ChEMBL					Assay Description Inhibition of recombinant human AKR1C3 expressed in Escherichia coli BL21 cells in presence of 9,10-phenanthrenequinone and NADPH by fluorescence ass...				Bioorg Med Chem 26: 5934-5943 (2018) Article DOI: 10.1016/j.bmc.2018.10.044 BindingDB Entry DOI: 10.7270/Q2NV9MZJ
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member C1 (Homo sapiens (Human))	BDBM50466713 (CHEMBL4295234) Show SMILES COc1cc(cc(c1O)[N+]([O-])=O)C1c2c(CCCc3ccccc3)n[nH]c2OC(N)=C1C#N |c:32| Show InChI InChI=1S/C23H21N5O5/c1-32-18-11-14(10-17(21(18)29)28(30)31)19-15(12-24)22(25)33-23-20(19)16(26-27-23)9-5-8-13-6-3-2-4-7-13/h2-4,6-7,10-11,19,29H,5,8-9,25H2,1H3,(H,26,27)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	801	n/a	n/a	n/a	n/a	n/a	n/a
Guangzhou Medical University Curated by ChEMBL					Assay Description Inhibition of recombinant human AKR1C1 expressed in Escherichia coli BL21 cells in presence of 9,10-phenanthrenequinone and NADPH by fluorescence ass...				Bioorg Med Chem 26: 5934-5943 (2018) Article DOI: 10.1016/j.bmc.2018.10.044 BindingDB Entry DOI: 10.7270/Q2NV9MZJ
					More data for this Ligand-Target Pair