BDBM50180852 CHEMBL3819169::US10144731, Example 136

SMILES: CN(Cc1cc(ccc1Cl)C(CC(O)=O)c1ccc2n(C)nnc2c1)S(C)(=O)=O

InChI Key: InChIKey=USDLDJOPUXHGLC-UHFFFAOYSA-N

Data: 2 IC50  1 Kd

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 3 hits for monomerid = 50180852   

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
Kelch-like ECH-associated protein 1 (Homo sapiens (Human))	BDBM50180852 (CHEMBL3819169 | US10144731, Example 136) Show SMILES CN(Cc1cc(ccc1Cl)C(CC(O)=O)c1ccc2n(C)nnc2c1)S(C)(=O)=O Show InChI InChI=1S/C19H21ClN4O4S/c1-23(29(3,27)28)11-14-8-12(4-6-16(14)20)15(10-19(25)26)13-5-7-18-17(9-13)21-22-24(18)2/h4-9,15H,10-11H2,1-3H3,(H,25,26)	PDB MMDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB PubMed	n/a	n/a	n/a	4.00E+3	n/a	n/a	n/a	n/a	n/a
Astex Pharmaceuticals Curated by ChEMBL					Assay Description Binding affinity to human recombinant N-terminal His6 and Avi-tagged KEAP1 (321 to 609 residues) expressed in baculovirus infected sf9 cells by isoth...				J Med Chem 59: 3991-4006 (2016) BindingDB Entry DOI: 10.7270/Q25T3NDT
					More data for this Ligand-Target Pair				3D Structure (crystal)
Keap1 (aa 321-609) (Homo sapiens (Human))	BDBM50180852 (CHEMBL3819169 | US10144731, Example 136) Show SMILES CN(Cc1cc(ccc1Cl)C(CC(O)=O)c1ccc2n(C)nnc2c1)S(C)(=O)=O Show InChI InChI=1S/C19H21ClN4O4S/c1-23(29(3,27)28)11-14-8-12(4-6-16(14)20)15(10-19(25)26)13-5-7-18-17(9-13)21-22-24(18)2/h4-9,15H,10-11H2,1-3H3,(H,25,26)	PDB GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB US Patent	n/a	n/a	55	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Intellectual Property Development Limited; Astex Therapeutics, Ltd US Patent					Assay Description 100 nL of 100× compound dose response curves (serial 3-fold dilutions) in DMSO are stamped using an Echo liquid handling system (Labcyte) into 384-we...				US Patent US10144731 (2018) BindingDB Entry DOI: 10.7270/Q25X2C17
					More data for this Ligand-Target Pair				3D Structure (crystal)
Kelch-like ECH-associated protein 1 (Homo sapiens (Human))	BDBM50180852 (CHEMBL3819169 | US10144731, Example 136) Show SMILES CN(Cc1cc(ccc1Cl)C(CC(O)=O)c1ccc2n(C)nnc2c1)S(C)(=O)=O Show InChI InChI=1S/C19H21ClN4O4S/c1-23(29(3,27)28)11-14-8-12(4-6-16(14)20)15(10-19(25)26)13-5-7-18-17(9-13)21-22-24(18)2/h4-9,15H,10-11H2,1-3H3,(H,25,26)	PDB MMDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB PubMed	n/a	n/a	3.40E+3	n/a	n/a	n/a	n/a	n/a	n/a
Astex Pharmaceuticals Curated by ChEMBL					Assay Description Displacement of 5'-TAMRA-NRF2 peptide from human recombinant N-terminal His6 and Avi-tagged KEAP1 (321 to 609 residues) expressed in baculovirus infe...				J Med Chem 59: 3991-4006 (2016) BindingDB Entry DOI: 10.7270/Q25T3NDT
					More data for this Ligand-Target Pair				3D Structure (crystal)