BDBM50531569 CHEMBL4532472

SMILES: NS(=O)(=O)C[C@H]1COc2cc(F)ccc2N1C(=O)c1ccc2OCC(=O)Nc2c1

InChI Key: InChIKey=FDWPXNLUFQNWMH-GFCCVEGCSA-N

Data: 2 KI  4 IC50  1 EC50

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 7 hits for monomerid = 50531569   

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
Mineralocorticoid receptor (Homo sapiens (Human))	BDBM50531569 (CHEMBL4532472) Show SMILES NS(=O)(=O)C[C@H]1COc2cc(F)ccc2N1C(=O)c1ccc2OCC(=O)Nc2c1 |r| Show InChI InChI=1S/C18H16FN3O6S/c19-11-2-3-14-16(6-11)27-7-12(9-29(20,25)26)22(14)18(24)10-1-4-15-13(5-10)21-17(23)8-28-15/h1-6,12H,7-9H2,(H,21,23)(H2,20,25,26)/t12-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	0.794	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pharmaron-Beijing Co., Ltd Curated by ChEMBL					Assay Description Displacement of [3H]-aldosterone to human mineralocorticoid receptor LBD by radiometric binding assay				J Med Chem 62: 1385-1406 (2019) Article DOI: 10.1021/acs.jmedchem.8b01523
					More data for this Ligand-Target Pair				3D Structure (crystal)
Glucocorticoid receptor (Homo sapiens (Human))	BDBM50531569 (CHEMBL4532472) Show SMILES NS(=O)(=O)C[C@H]1COc2cc(F)ccc2N1C(=O)c1ccc2OCC(=O)Nc2c1 |r| Show InChI InChI=1S/C18H16FN3O6S/c19-11-2-3-14-16(6-11)27-7-12(9-29(20,25)26)22(14)18(24)10-1-4-15-13(5-10)21-17(23)8-28-15/h1-6,12H,7-9H2,(H,21,23)(H2,20,25,26)/t12-/m1/s1	PDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	Article PubMed	251	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pharmaron-Beijing Co., Ltd Curated by ChEMBL					Assay Description Binding affinity to recombinant human GR LBD by fluormone GS red-fluorescence polarization assay				J Med Chem 62: 1385-1406 (2019) Article DOI: 10.1021/acs.jmedchem.8b01523
					More data for this Ligand-Target Pair
Mineralocorticoid receptor (Homo sapiens (Human))	BDBM50531569 (CHEMBL4532472) Show SMILES NS(=O)(=O)C[C@H]1COc2cc(F)ccc2N1C(=O)c1ccc2OCC(=O)Nc2c1 |r| Show InChI InChI=1S/C18H16FN3O6S/c19-11-2-3-14-16(6-11)27-7-12(9-29(20,25)26)22(14)18(24)10-1-4-15-13(5-10)21-17(23)8-28-15/h1-6,12H,7-9H2,(H,21,23)(H2,20,25,26)/t12-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	25	n/a	n/a	n/a	n/a	n/a	n/a
Pharmaron-Beijing Co., Ltd Curated by ChEMBL					Assay Description Antagonist activity at gal4-fused human mineralocorticoid receptor LBD expressed in UAS-MR-bla HEK293 cells by luciferase reporter gene assay				J Med Chem 62: 1385-1406 (2019) Article DOI: 10.1021/acs.jmedchem.8b01523
					More data for this Ligand-Target Pair				3D Structure (crystal)
Mineralocorticoid receptor (Homo sapiens (Human))	BDBM50531569 (CHEMBL4532472) Show SMILES NS(=O)(=O)C[C@H]1COc2cc(F)ccc2N1C(=O)c1ccc2OCC(=O)Nc2c1 |r| Show InChI InChI=1S/C18H16FN3O6S/c19-11-2-3-14-16(6-11)27-7-12(9-29(20,25)26)22(14)18(24)10-1-4-15-13(5-10)21-17(23)8-28-15/h1-6,12H,7-9H2,(H,21,23)(H2,20,25,26)/t12-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	<1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Pharmaron-Beijing Co., Ltd Curated by ChEMBL					Assay Description Modulation activity at human mineralocorticoid receptor in human EA.hy926 cells assessed as blocking of nuclear translocation of mineralocorticoid re...				J Med Chem 62: 1385-1406 (2019) Article DOI: 10.1021/acs.jmedchem.8b01523
					More data for this Ligand-Target Pair				3D Structure (crystal)
Mineralocorticoid receptor (Homo sapiens (Human))	BDBM50531569 (CHEMBL4532472) Show SMILES NS(=O)(=O)C[C@H]1COc2cc(F)ccc2N1C(=O)c1ccc2OCC(=O)Nc2c1 |r| Show InChI InChI=1S/C18H16FN3O6S/c19-11-2-3-14-16(6-11)27-7-12(9-29(20,25)26)22(14)18(24)10-1-4-15-13(5-10)21-17(23)8-28-15/h1-6,12H,7-9H2,(H,21,23)(H2,20,25,26)/t12-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	n/a	n/a	0.0501	n/a	n/a	n/a	n/a
Pharmaron-Beijing Co., Ltd Curated by ChEMBL					Assay Description Modulation activity at human mineralocorticoid receptor in human EA.hy926 cells assessed as induction of nuclear translocation of mineralocorticoid r...				J Med Chem 62: 1385-1406 (2019) Article DOI: 10.1021/acs.jmedchem.8b01523
					More data for this Ligand-Target Pair				3D Structure (crystal)
Mineralocorticoid receptor (RAT)	BDBM50531569 (CHEMBL4532472) Show SMILES NS(=O)(=O)C[C@H]1COc2cc(F)ccc2N1C(=O)c1ccc2OCC(=O)Nc2c1 |r| Show InChI InChI=1S/C18H16FN3O6S/c19-11-2-3-14-16(6-11)27-7-12(9-29(20,25)26)22(14)18(24)10-1-4-15-13(5-10)21-17(23)8-28-15/h1-6,12H,7-9H2,(H,21,23)(H2,20,25,26)/t12-/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	7.90	n/a	n/a	n/a	n/a	n/a	n/a
Pharmaron-Beijing Co., Ltd Curated by ChEMBL					Assay Description Antagonist activity at gal4-fused rat mineralocorticoid receptor LBD in expressed in human U2OS cells by luciferase reporter gene assay				J Med Chem 62: 1385-1406 (2019) Article DOI: 10.1021/acs.jmedchem.8b01523
					More data for this Ligand-Target Pair				3D Structure (crystal)
Mineralocorticoid receptor (Homo sapiens (Human))	BDBM50531569 (CHEMBL4532472) Show SMILES NS(=O)(=O)C[C@H]1COc2cc(F)ccc2N1C(=O)c1ccc2OCC(=O)Nc2c1 |r| Show InChI InChI=1S/C18H16FN3O6S/c19-11-2-3-14-16(6-11)27-7-12(9-29(20,25)26)22(14)18(24)10-1-4-15-13(5-10)21-17(23)8-28-15/h1-6,12H,7-9H2,(H,21,23)(H2,20,25,26)/t12-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	32	n/a	n/a	n/a	n/a	n/a	n/a
Pharmaron-Beijing Co., Ltd Curated by ChEMBL					Assay Description Antagonist activity at full length human mineralocorticoid receptor expressed in human U2OS cells by luciferase reporter gene assay				J Med Chem 62: 1385-1406 (2019) Article DOI: 10.1021/acs.jmedchem.8b01523
					More data for this Ligand-Target Pair				3D Structure (crystal)