BDBM50532963 CHEMBL4545736

SMILES: [H][C@]12CS[C@@H](CCCCC(=O)NCCNC(=O)CCCC(=O)Nc3ccc(cc3)S(=O)(=O)N(CC(O)=O)c3ccc(N(CC(O)=O)S(=O)(=O)c4ccc(OC)cc4)c4ccccc34)[C@@]1([H])NC(=O)N2

InChI Key: InChIKey=SUBCRQHVMPHGLA-WOGPBLNHSA-N

Data: 2 IC50  2 Kd

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 4 hits for monomerid = 50532963   

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
KEAP1/Cullin-3/Microtubule-associated protein tau (Homo sapiens (Human))	BDBM50532963 (CHEMBL4545736) Show SMILES [H][C@]12CS[C@@H](CCCCC(=O)NCCNC(=O)CCCC(=O)Nc3ccc(cc3)S(=O)(=O)N(CC(O)=O)c3ccc(N(CC(O)=O)S(=O)(=O)c4ccc(OC)cc4)c4ccccc34)[C@@]1([H])NC(=O)N2 |r| Show InChI InChI=1S/C44H51N7O13S3/c1-64-29-15-19-31(20-16-29)67(62,63)51(26-42(57)58)36-22-21-35(32-7-2-3-8-33(32)36)50(25-41(55)56)66(60,61)30-17-13-28(14-18-30)47-40(54)12-6-11-39(53)46-24-23-45-38(52)10-5-4-9-37-43-34(27-65-37)48-44(59)49-43/h2-3,7-8,13-22,34,37,43H,4-6,9-12,23-27H2,1H3,(H,45,52)(H,46,53)(H,47,54)(H,55,56)(H,57,58)(H2,48,49,59)/t34-,37-,43-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	74	n/a	n/a	n/a	n/a	n/a	n/a
China Pharmaceutical University Curated by ChEMBL					Assay Description Inhibition of FITC-labeled 9-mer Nrf2 peptide amide binding to human KEAP1 kelch domain (322 to 609 residues) expressed in Escherichia coli Arctic(DE...				J Med Chem 59: 7305-10 (2016) Article DOI: 10.1021/acs.jmedchem.6b00775
					More data for this Ligand-Target Pair
KEAP1/Cullin-3/Microtubule-associated protein tau (Homo sapiens (Human))	BDBM50532963 (CHEMBL4545736) Show SMILES [H][C@]12CS[C@@H](CCCCC(=O)NCCNC(=O)CCCC(=O)Nc3ccc(cc3)S(=O)(=O)N(CC(O)=O)c3ccc(N(CC(O)=O)S(=O)(=O)c4ccc(OC)cc4)c4ccccc34)[C@@]1([H])NC(=O)N2 |r| Show InChI InChI=1S/C44H51N7O13S3/c1-64-29-15-19-31(20-16-29)67(62,63)51(26-42(57)58)36-22-21-35(32-7-2-3-8-33(32)36)50(25-41(55)56)66(60,61)30-17-13-28(14-18-30)47-40(54)12-6-11-39(53)46-24-23-45-38(52)10-5-4-9-37-43-34(27-65-37)48-44(59)49-43/h2-3,7-8,13-22,34,37,43H,4-6,9-12,23-27H2,1H3,(H,45,52)(H,46,53)(H,47,54)(H,55,56)(H,57,58)(H2,48,49,59)/t34-,37-,43-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	22	n/a	n/a	n/a	n/a	n/a
China Pharmaceutical University Curated by ChEMBL					Assay Description Binding affinity to human KEAP1 kelch domain (322 to 609 residues) expressed in Escherichia coli Arctic(DE3) cells by biolayer interferometry method				J Med Chem 59: 7305-10 (2016) Article DOI: 10.1021/acs.jmedchem.6b00775
					More data for this Ligand-Target Pair
KEAP1/Cullin-3/Microtubule-associated protein tau (Homo sapiens (Human))	BDBM50532963 (CHEMBL4545736) Show SMILES [H][C@]12CS[C@@H](CCCCC(=O)NCCNC(=O)CCCC(=O)Nc3ccc(cc3)S(=O)(=O)N(CC(O)=O)c3ccc(N(CC(O)=O)S(=O)(=O)c4ccc(OC)cc4)c4ccccc34)[C@@]1([H])NC(=O)N2 |r| Show InChI InChI=1S/C44H51N7O13S3/c1-64-29-15-19-31(20-16-29)67(62,63)51(26-42(57)58)36-22-21-35(32-7-2-3-8-33(32)36)50(25-41(55)56)66(60,61)30-17-13-28(14-18-30)47-40(54)12-6-11-39(53)46-24-23-45-38(52)10-5-4-9-37-43-34(27-65-37)48-44(59)49-43/h2-3,7-8,13-22,34,37,43H,4-6,9-12,23-27H2,1H3,(H,45,52)(H,46,53)(H,47,54)(H,55,56)(H,57,58)(H2,48,49,59)/t34-,37-,43-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	74	n/a	n/a	n/a	n/a	n/a	n/a
China Pharmaceutical University Curated by ChEMBL					Assay Description Inhibition of FITC-labeled 9-mer Nrf2 peptide amide binding to human KEAP1 kelch domain (322 to 609 residues) expressed in Escherichia coli Arctic(DE...				J Med Chem 59: 7305-10 (2016) Article DOI: 10.1021/acs.jmedchem.6b00775
					More data for this Ligand-Target Pair
KEAP1/Cullin-3/Microtubule-associated protein tau (Homo sapiens (Human))	BDBM50532963 (CHEMBL4545736) Show SMILES [H][C@]12CS[C@@H](CCCCC(=O)NCCNC(=O)CCCC(=O)Nc3ccc(cc3)S(=O)(=O)N(CC(O)=O)c3ccc(N(CC(O)=O)S(=O)(=O)c4ccc(OC)cc4)c4ccccc34)[C@@]1([H])NC(=O)N2 |r| Show InChI InChI=1S/C44H51N7O13S3/c1-64-29-15-19-31(20-16-29)67(62,63)51(26-42(57)58)36-22-21-35(32-7-2-3-8-33(32)36)50(25-41(55)56)66(60,61)30-17-13-28(14-18-30)47-40(54)12-6-11-39(53)46-24-23-45-38(52)10-5-4-9-37-43-34(27-65-37)48-44(59)49-43/h2-3,7-8,13-22,34,37,43H,4-6,9-12,23-27H2,1H3,(H,45,52)(H,46,53)(H,47,54)(H,55,56)(H,57,58)(H2,48,49,59)/t34-,37-,43-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	22	n/a	n/a	n/a	n/a	n/a
China Pharmaceutical University Curated by ChEMBL					Assay Description Binding affinity to human KEAP1 kelch domain (322 to 609 residues) expressed in Escherichia coli Arctic(DE3) cells by biolayer interferometry method				J Med Chem 59: 7305-10 (2016) Article DOI: 10.1021/acs.jmedchem.6b00775
					More data for this Ligand-Target Pair