BDBM50043758 2-Amino-4-[1-(carboxymethyl-carbamoyl)-2-hexylsulfanyl-ethylcarbamoyl]-butyric acid::CHEMBL58135

SMILES: CCCCCCSCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

InChI Key: InChIKey=HXJDWCWJDCOHDG-UHFFFAOYSA-N

Data: 4 KI

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 4 hits for monomerid = 50043758   

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
Glutathione S-transferase (GST) (Homo sapiens (Human))	BDBM50043758 (2-Amino-4-[1-(carboxymethyl-carbamoyl)-2-hexylsulf...) Show SMILES CCCCCCSCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O Show InChI InChI=1S/C16H29N3O6S/c1-2-3-4-5-8-26-10-12(15(23)18-9-14(21)22)19-13(20)7-6-11(17)16(24)25/h11-12H,2-10,17H2,1H3,(H,18,23)(H,19,20)(H,21,22)(H,24,25)	PDB UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid PDB UniChem Patents Similars	PubMed	840	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Terrapin Technologies Curated by ChEMBL					Assay Description Inhibitory activity of the compound was measured on recombinant human Glutathione-S-transferase A1 enzyme				J Med Chem 37: 189-94 (1994) BindingDB Entry DOI: 10.7270/Q21V5D1V
					More data for this Ligand-Target Pair
Glutathione S-transferase Mu 1 (Homo sapiens (Human))	BDBM50043758 (2-Amino-4-[1-(carboxymethyl-carbamoyl)-2-hexylsulf...) Show SMILES CCCCCCSCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O Show InChI InChI=1S/C16H29N3O6S/c1-2-3-4-5-8-26-10-12(15(23)18-9-14(21)22)19-13(20)7-6-11(17)16(24)25/h11-12H,2-10,17H2,1H3,(H,18,23)(H,19,20)(H,21,22)(H,24,25)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid PDB UniChem Patents Similars	PubMed	2.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Terrapin Technologies Curated by ChEMBL					Assay Description Inhibitory activity of the compound was measured on recombinant human Glutathione S-transferase Mu 1				J Med Chem 37: 189-94 (1994) BindingDB Entry DOI: 10.7270/Q21V5D1V
					More data for this Ligand-Target Pair
Glutathione transferase (GST) (Homo sapiens (Human))	BDBM50043758 (2-Amino-4-[1-(carboxymethyl-carbamoyl)-2-hexylsulf...) Show SMILES CCCCCCSCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O Show InChI InChI=1S/C16H29N3O6S/c1-2-3-4-5-8-26-10-12(15(23)18-9-14(21)22)19-13(20)7-6-11(17)16(24)25/h11-12H,2-10,17H2,1H3,(H,18,23)(H,19,20)(H,21,22)(H,24,25)	PDB UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid PDB UniChem Patents Similars	PDB PubMed	1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Terrapin Technologies Curated by ChEMBL					Assay Description Inhibitory activity of the compound was measured on recombinant human Glutathione S-transferase P				J Med Chem 37: 189-94 (1994) BindingDB Entry DOI: 10.7270/Q21V5D1V
					More data for this Ligand-Target Pair				3D Structure (crystal)
Glutathione S-transferase Mu 2 (Homo sapiens (Human))	BDBM50043758 (2-Amino-4-[1-(carboxymethyl-carbamoyl)-2-hexylsulf...) Show SMILES CCCCCCSCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O Show InChI InChI=1S/C16H29N3O6S/c1-2-3-4-5-8-26-10-12(15(23)18-9-14(21)22)19-13(20)7-6-11(17)16(24)25/h11-12H,2-10,17H2,1H3,(H,18,23)(H,19,20)(H,21,22)(H,24,25)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid PDB UniChem Patents Similars	PubMed	3.60E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Terrapin Technologies Curated by ChEMBL					Assay Description Inhibitory activity of the compound was measured on recombinant human Glutathione S-transferase Mu 2				J Med Chem 37: 189-94 (1994) BindingDB Entry DOI: 10.7270/Q21V5D1V
					More data for this Ligand-Target Pair