BindingDB PrimarySearch

BDBM50277998 CHEMBL4174786

SMILES: COc1ccc(Cn2nnc(O)c2C(=O)Nc2cccc(c2)C(F)(F)F)cc1

InChI Key: InChIKey=IMCLZLUHJZCWCW-UHFFFAOYSA-N

Data: 7 IC50

PDB links: 1 PDB ID matches this monomer.

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 7 hits for monomerid = 50277998
Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/mole	IC50 nM	Kd nM	EC50/IC50 nM	k_off s^-1	k_on M^-1s^-1	pH	Temp °C
Prostaglandin G/H synthase (cyclooxygenase) (Ovis aries (Sheep))	BDBM50277998 (CHEMBL4174786) Show SMILES Show InChI	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	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
University of Torino Curated by ChEMBL					Assay Description Compound was tested for binding affinity against retinoid X receptor using 5 nM of [3H]-9-cis-RA as a radioligand in baculovirus expressed receptor				Eur J Med Chem 139: 936-946 (2017) Article DOI: 10.1016/j.ejmech.2017.08.046 BindingDB Entry DOI: 10.7270/Q2Q52S4X
University of Torino Curated by ChEMBL					More data for this Ligand-Target Pair
Aldo-keto-reductase family 1 member C3 (Homo sapiens (Human))	BDBM50277998 (CHEMBL4174786) Show SMILES Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	310	n/a	n/a	n/a	n/a	n/a	n/a
University of Torino Curated by ChEMBL					Assay Description Inhibition of AKR1C3 (unknown origin) using S-tetralol as substrate in presence of NADP+ by fluorimtery				Eur J Med Chem 139: 936-946 (2017) Article DOI: 10.1016/j.ejmech.2017.08.046 BindingDB Entry DOI: 10.7270/Q2Q52S4X
University of Torino Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
Aldo-keto-reductase family 1 member C3 (Homo sapiens (Human))	BDBM50277998 (CHEMBL4174786) Show SMILES Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	3.56E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Torino Curated by ChEMBL					Assay Description Thromboxane (TXA2) receptor antagonist activity using human platelet				Eur J Med Chem 139: 936-946 (2017) Article DOI: 10.1016/j.ejmech.2017.08.046 BindingDB Entry DOI: 10.7270/Q2Q52S4X
University of Torino Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
Aldo-keto-reductase family 1 member C3 (Homo sapiens (Human))	BDBM50277998 (CHEMBL4174786) Show SMILES Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	310	n/a	n/a	n/a	n/a	n/a	n/a
University of Torino Curated by ChEMBL					Assay Description Inhibition of recombinant N-terminal GST-tagged human AKR1C3 expressed in Escherichia coli BL21 (DE) Codon Plus RP cells using S-tetralol as substrat...				Eur J Med Chem 150: 930-945 (2018) Article DOI: 10.1016/j.ejmech.2018.03.040 BindingDB Entry DOI: 10.7270/Q2S46VMT
University of Torino Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
Cytochrome c oxidase subunit 2 (Homo sapiens (Human))	BDBM50277998 (CHEMBL4174786) Show SMILES Show InChI	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar AffyNet	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
University of Torino Curated by ChEMBL					Assay Description Antagonistic activity against TP-receptor by inhibition of U 46619-induced contraction of isolated guinea pig trachea				Eur J Med Chem 139: 936-946 (2017) Article DOI: 10.1016/j.ejmech.2017.08.046 BindingDB Entry DOI: 10.7270/Q2Q52S4X
University of Torino Curated by ChEMBL					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member C2 (Homo sapiens (Human))	BDBM50277998 (CHEMBL4174786) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	7.32E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Torino Curated by ChEMBL					Assay Description Inhibition of recombinant N-terminal GST-tagged human AKR1C2 expressed in Escherichia coli BL21 (DE) Codon Plus RP cells using S-tetralol as substrat...				Eur J Med Chem 150: 930-945 (2018) Article DOI: 10.1016/j.ejmech.2018.03.040 BindingDB Entry DOI: 10.7270/Q2S46VMT
University of Torino Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
Aldo-keto reductase family 1 member C2 (Homo sapiens (Human))	BDBM50277998 (CHEMBL4174786) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	7.32E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Torino Curated by ChEMBL					Assay Description Inhibition of AKR1C2 (unknown origin) using S-tetralol as substrate by by fluorimtery				Eur J Med Chem 139: 936-946 (2017) Article DOI: 10.1016/j.ejmech.2017.08.046 BindingDB Entry DOI: 10.7270/Q2Q52S4X
University of Torino Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)