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Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 344.2
BDBM50446016

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 5 hits in this display
Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kJ/mole	IC50 nM	Kd nM	EC50/IC50 nM	k_off s^-1	k_on M^-1s^-1	pH	Temp °C
Aldo-keto reductase family 1 member C3 (Homo sapiens (Human))	BDBM50446016 (CHEMBL3103330) Show SMILES Clc1ccc(N2CCN(CC2)C(=O)N2CCOCC2)c(Cl)c1 Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3	n/a	n/a	n/a	n/a	n/a	n/a
University of Auckland Curated by ChEMBL					Assay Description Inhibition of AKR1C3 (unknown origin) expressed in human HCT116 cells assessed as formation of PR-104H from PR-104A preincubated for 2 hrs				Bioorg Med Chem 22: 967-77 (2014) Article DOI: 10.1016/j.bmc.2013.12.050 BindingDB Entry DOI: 10.7270/Q25H7HQM
University of Auckland Curated by ChEMBL					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member C3 (Homo sapiens (Human))	BDBM50446016 (CHEMBL3103330) Show SMILES Clc1ccc(N2CCN(CC2)C(=O)N2CCOCC2)c(Cl)c1 Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	25	n/a	n/a	n/a	n/a	n/a	n/a
University of Auckland Curated by ChEMBL					Assay Description Inhibition of recombinant AKR1C3 (unknown origin) after 1 hr by competitive fluorescence assay				Bioorg Med Chem 22: 967-77 (2014) Article DOI: 10.1016/j.bmc.2013.12.050 BindingDB Entry DOI: 10.7270/Q25H7HQM
University of Auckland Curated by ChEMBL					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member C1 (Homo sapiens (Human))	BDBM50446016 (CHEMBL3103330) Show SMILES Clc1ccc(N2CCN(CC2)C(=O)N2CCOCC2)c(Cl)c1 Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>3.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Auckland Curated by ChEMBL					Assay Description Inhibition of recombinant AKR1C1 (unknown origin) after 1 hr by competitive fluorescence assay				Bioorg Med Chem 22: 967-77 (2014) Article DOI: 10.1016/j.bmc.2013.12.050 BindingDB Entry DOI: 10.7270/Q25H7HQM
University of Auckland Curated by ChEMBL					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member C2 (Homo sapiens (Human))	BDBM50446016 (CHEMBL3103330) Show SMILES Clc1ccc(N2CCN(CC2)C(=O)N2CCOCC2)c(Cl)c1 Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>3.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Auckland Curated by ChEMBL					Assay Description Inhibition of recombinant AKR1C2 (unknown origin) after 1 hr by competitive fluorescence assay				Bioorg Med Chem 22: 967-77 (2014) Article DOI: 10.1016/j.bmc.2013.12.050 BindingDB Entry DOI: 10.7270/Q25H7HQM
University of Auckland Curated by ChEMBL					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member C4 (Homo sapiens (Human))	BDBM50446016 (CHEMBL3103330) Show SMILES Clc1ccc(N2CCN(CC2)C(=O)N2CCOCC2)c(Cl)c1 Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>3.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Auckland Curated by ChEMBL					Assay Description Inhibition of recombinant AKR1C4 (unknown origin) after 1 hr by competitive fluorescence assay				Bioorg Med Chem 22: 967-77 (2014) Article DOI: 10.1016/j.bmc.2013.12.050 BindingDB Entry DOI: 10.7270/Q25H7HQM
University of Auckland Curated by ChEMBL					More data for this Ligand-Target Pair