BDBM50466708 CHEMBL4277845

SMILES: CCCc1nn(c2OC(N)=C(C#N)C(c12)c1cc(OC)c(O)c(c1)[N+]([O-])=O)-c1ccccc1F

InChI Key: InChIKey=KTSKGGBIFOAVNU-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 = 50466708   

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))	BDBM50466708 (CHEMBL4277845) Show SMILES CCCc1nn(c2OC(N)=C(C#N)C(c12)c1cc(OC)c(O)c(c1)[N+]([O-])=O)-c1ccccc1F |t:9| Show InChI InChI=1S/C23H20FN5O5/c1-3-6-15-20-19(12-9-17(29(31)32)21(30)18(10-12)33-2)13(11-25)22(26)34-23(20)28(27-15)16-8-5-4-7-14(16)24/h4-5,7-10,19,30H,3,6,26H2,1-2H3	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	683	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))	BDBM50466708 (CHEMBL4277845) Show SMILES CCCc1nn(c2OC(N)=C(C#N)C(c12)c1cc(OC)c(O)c(c1)[N+]([O-])=O)-c1ccccc1F |t:9| Show InChI InChI=1S/C23H20FN5O5/c1-3-6-15-20-19(12-9-17(29(31)32)21(30)18(10-12)33-2)13(11-25)22(26)34-23(20)28(27-15)16-8-5-4-7-14(16)24/h4-5,7-10,19,30H,3,6,26H2,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.27E+3	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