BDBM50543397 CHEMBL4646593

SMILES: CCc1cccc(NC(=O)c2cc3cccc(O)c3oc2=N)c1

InChI Key: InChIKey=KJSIIAIZHJYKDK-UHFFFAOYSA-N

Data: 6 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 6 hits for monomerid = 50543397   

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
Androgen receptor/Baculoviral IAP repeat-containing protein 2 (Homo sapiens (Human))	BDBM50543397 (CHEMBL4646593) Show SMILES CCc1cccc(NC(=O)c2cc3cccc(O)c3oc2=N)c1 Show InChI InChI=1S/C18H16N2O3/c1-2-11-5-3-7-13(9-11)20-18(22)14-10-12-6-4-8-15(21)16(12)23-17(14)19/h3-10,19,21H,2H2,1H3,(H,20,22)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PubMed	n/a	n/a	5.80E+3	n/a	n/a	n/a	n/a	n/a	n/a
Gifu Pharmaceutical University Curated by ChEMBL					Assay Description Antagonistic activity at AR in human 22Rv1 cells assessed as reduction in cell number by CCK8 assay				J Med Chem 63: 10396-10411 (2020)
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member C4 (AK1C4) (Homo sapiens (Human))	BDBM50543397 (CHEMBL4646593) Show SMILES CCc1cccc(NC(=O)c2cc3cccc(O)c3oc2=N)c1 Show InChI InChI=1S/C18H16N2O3/c1-2-11-5-3-7-13(9-11)20-18(22)14-10-12-6-4-8-15(21)16(12)23-17(14)19/h3-10,19,21H,2H2,1H3,(H,20,22)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Gifu Pharmaceutical University Curated by ChEMBL					Assay Description Inhibition of recombinant AKR1C4 (unknown origin) assessed as reduction in S-tetralol-induced dehydrogenase activity by measuring NADPH level				J Med Chem 63: 10396-10411 (2020)
					More data for this Ligand-Target Pair
Carbonyl reductase [NADPH] 1 (Homo sapiens (Human))	BDBM50543397 (CHEMBL4646593) Show SMILES CCc1cccc(NC(=O)c2cc3cccc(O)c3oc2=N)c1 Show InChI InChI=1S/C18H16N2O3/c1-2-11-5-3-7-13(9-11)20-18(22)14-10-12-6-4-8-15(21)16(12)23-17(14)19/h3-10,19,21H,2H2,1H3,(H,20,22)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PubMed	n/a	n/a	250	n/a	n/a	n/a	n/a	n/a	n/a
Gifu Pharmaceutical University Curated by ChEMBL					Assay Description Inhibition of CBR1 (unknown origin)				J Med Chem 63: 10396-10411 (2020)
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member C1 (Homo sapiens (Human))	BDBM50543397 (CHEMBL4646593) Show SMILES CCc1cccc(NC(=O)c2cc3cccc(O)c3oc2=N)c1 Show InChI InChI=1S/C18H16N2O3/c1-2-11-5-3-7-13(9-11)20-18(22)14-10-12-6-4-8-15(21)16(12)23-17(14)19/h3-10,19,21H,2H2,1H3,(H,20,22)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Gifu Pharmaceutical University Curated by ChEMBL					Assay Description Inhibition of recombinant AKR1C1 (unknown origin) assessed as reduction in S-tetralol-induced dehydrogenase activity by measuring NADPH level				J Med Chem 63: 10396-10411 (2020)
					More data for this Ligand-Target Pair				3D Structure (crystal)
Aldo-keto-reductase family 1 member C3 (Homo sapiens (Human))	BDBM50543397 (CHEMBL4646593) Show SMILES CCc1cccc(NC(=O)c2cc3cccc(O)c3oc2=N)c1 Show InChI InChI=1S/C18H16N2O3/c1-2-11-5-3-7-13(9-11)20-18(22)14-10-12-6-4-8-15(21)16(12)23-17(14)19/h3-10,19,21H,2H2,1H3,(H,20,22)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB PubMed	n/a	n/a	34	n/a	n/a	n/a	n/a	n/a	n/a
Gifu Pharmaceutical University Curated by ChEMBL					Assay Description Inhibition of recombinant AKR1C3 (unknown origin) assessed as reduction in S-tetralol-induced dehydrogenase activity by measuring NADPH level				J Med Chem 63: 10396-10411 (2020)
					More data for this Ligand-Target Pair				3D Structure (crystal)
Aldo-keto reductase family 1 member C2 (Homo sapiens (Human))	BDBM50543397 (CHEMBL4646593) Show SMILES CCc1cccc(NC(=O)c2cc3cccc(O)c3oc2=N)c1 Show InChI InChI=1S/C18H16N2O3/c1-2-11-5-3-7-13(9-11)20-18(22)14-10-12-6-4-8-15(21)16(12)23-17(14)19/h3-10,19,21H,2H2,1H3,(H,20,22)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Gifu Pharmaceutical University Curated by ChEMBL					Assay Description Inhibition of recombinant AKR1C2 (unknown origin) assessed as reduction in S-tetralol-induced dehydrogenase activity by measuring NADPH level				J Med Chem 63: 10396-10411 (2020)
					More data for this Ligand-Target Pair				3D Structure (crystal)