Marvin 2D Structure

Wt: 629.7 BDBM231642

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 2 hits in this display   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kJ/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Thiol:disulfide interchange protein [27-205]/AFDQIDNAPEE (Acinetobacter baumannii (AYE strain))	BDBM231642 (PSCGPGL) Show SMILES CC(C)C[C@H](NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1)C(O)=O |r| Show InChI InChI=1S/C26H43N7O9S/c1-14(2)9-16(26(41)42)30-20(35)10-28-25(40)19-6-4-8-33(19)21(36)11-29-22(37)18(13-43)32-24(39)17(12-34)31-23(38)15-5-3-7-27-15/h14-19,27,34,43H,3-13H2,1-2H3,(H,28,40)(H,29,37)(H,30,35)(H,31,38)(H,32,39)(H,41,42)/t15-,16-,17-,18-,19-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	KEGG PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	9.40	n/a	n/a	n/a	7.4	25
University of Queensland					Assay Description Synthetic peptides were purchased from Genicbio Ltd. Peptides were dissolved in 25 mM HEPES, pH 7.4, 100 mM NaCl (ITC buffer) to obtain 4 mM stock so...				J Biol Chem 289: 19869-80 (2014) Article DOI: 10.1074/jbc.M114.571737 BindingDB Entry DOI: 10.7270/Q2QN65M3
					More data for this Ligand-Target Pair
Thiol:disulfide interchange protein [27-205] (Acinetobacter baumannii (AYE strain))	BDBM231642 (PSCGPGL) Show SMILES CC(C)C[C@H](NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1)C(O)=O |r| Show InChI InChI=1S/C26H43N7O9S/c1-14(2)9-16(26(41)42)30-20(35)10-28-25(40)19-6-4-8-33(19)21(36)11-29-22(37)18(13-43)32-24(39)17(12-34)31-23(38)15-5-3-7-27-15/h14-19,27,34,43H,3-13H2,1-2H3,(H,28,40)(H,29,37)(H,30,35)(H,31,38)(H,32,39)(H,41,42)/t15-,16-,17-,18-,19-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	KEGG PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	7.90	n/a	n/a	n/a	7.4	25
University of Queensland					Assay Description Synthetic peptides were purchased from Genicbio Ltd. Peptides were dissolved in 25 mM HEPES, pH 7.4, 100 mM NaCl (ITC buffer) to obtain 4 mM stock so...				J Biol Chem 289: 19869-80 (2014) Article DOI: 10.1074/jbc.M114.571737 BindingDB Entry DOI: 10.7270/Q2QN65M3
					More data for this Ligand-Target Pair

Activity Spreadsheet -- ITC Data from BindingDB (change energy unit to kcal/mol)

Found 2 hits in this search

Cell (A)	Syringe (B)	Cell Links	Syringe Links	Cell + Syr Links	ΔG° kJ/mole	-TΔS° kJ/mole	ΔH° kJ/mole	log K	pH	Temp °C
Thiol:disulfide interchange protein (DsbA) (Acinetobacter baumannii (AYE strain))	BDBM231642 (PSCGPGL)	GoogleScholar PDB	KEGG PC cid PC sid		-57.1	-14.0	-43.1	n/a	7.40	25
University of Queensland					J Biol Chem 289: 19869-80 (2014)
AbDsbA(ox)/AFDQIDNAPEE (Acinetobacter baumannii (AYE strain))	BDBM231642 (PSCGPGL)	GoogleScholar	KEGG PC cid PC sid		-51.0	-11.0	-40	8.94	7.40	25
University of Queensland					J Biol Chem 289: 19869-80 (2014)