BDBM231639 AFDQIDNAPEE

SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)N)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O

InChI Key: InChIKey=WVPLVIMAMRBASE-PZHTXFJKSA-N

Data: 3 Kd  3 ITC

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 = 231639   

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
Thiol:disulfide interchange protein (DsbA) (Acinetobacter baumannii (AYE strain))	BDBM231639 (AFDQIDNAPEE) Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)N)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O |r| Show InChI InChI=1S/C53H77N13O22/c1-5-24(2)42(65-45(79)28(13-16-36(55)67)58-48(82)33(22-40(73)74)63-47(81)31(61-43(77)25(3)54)20-27-10-7-6-8-11-27)51(85)64-34(23-41(75)76)49(83)62-32(21-37(56)68)46(80)57-26(4)52(86)66-19-9-12-35(66)50(84)59-29(14-17-38(69)70)44(78)60-30(53(87)88)15-18-39(71)72/h6-8,10-11,24-26,28-35,42H,5,9,12-23,54H2,1-4H3,(H2,55,67)(H2,56,68)(H,57,80)(H,58,82)(H,59,84)(H,60,78)(H,61,77)(H,62,83)(H,63,81)(H,64,85)(H,65,79)(H,69,70)(H,71,72)(H,73,74)(H,75,76)(H,87,88)/t24-,25-,26-,28-,29-,30-,31-,32-,33-,34-,35-,42-/m0/s1	PDB GoogleScholar AffyNet	KEGG PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	146	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 (DsbA) (Acinetobacter baumannii (AYE strain))	BDBM231639 (AFDQIDNAPEE) Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)N)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O |r| Show InChI InChI=1S/C53H77N13O22/c1-5-24(2)42(65-45(79)28(13-16-36(55)67)58-48(82)33(22-40(73)74)63-47(81)31(61-43(77)25(3)54)20-27-10-7-6-8-11-27)51(85)64-34(23-41(75)76)49(83)62-32(21-37(56)68)46(80)57-26(4)52(86)66-19-9-12-35(66)50(84)59-29(14-17-38(69)70)44(78)60-30(53(87)88)15-18-39(71)72/h6-8,10-11,24-26,28-35,42H,5,9,12-23,54H2,1-4H3,(H2,55,67)(H2,56,68)(H,57,80)(H,58,82)(H,59,84)(H,60,78)(H,61,77)(H,62,83)(H,63,81)(H,64,85)(H,65,79)(H,69,70)(H,71,72)(H,73,74)(H,75,76)(H,87,88)/t24-,25-,26-,28-,29-,30-,31-,32-,33-,34-,35-,42-/m0/s1	PDB GoogleScholar AffyNet	KEGG PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	162	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 (DsbA) (Acinetobacter baumannii (AYE strain))	BDBM231639 (AFDQIDNAPEE) Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)N)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O |r| Show InChI InChI=1S/C53H77N13O22/c1-5-24(2)42(65-45(79)28(13-16-36(55)67)58-48(82)33(22-40(73)74)63-47(81)31(61-43(77)25(3)54)20-27-10-7-6-8-11-27)51(85)64-34(23-41(75)76)49(83)62-32(21-37(56)68)46(80)57-26(4)52(86)66-19-9-12-35(66)50(84)59-29(14-17-38(69)70)44(78)60-30(53(87)88)15-18-39(71)72/h6-8,10-11,24-26,28-35,42H,5,9,12-23,54H2,1-4H3,(H2,55,67)(H2,56,68)(H,57,80)(H,58,82)(H,59,84)(H,60,78)(H,61,77)(H,62,83)(H,63,81)(H,64,85)(H,65,79)(H,69,70)(H,71,72)(H,73,74)(H,75,76)(H,87,88)/t24-,25-,26-,28-,29-,30-,31-,32-,33-,34-,35-,42-/m0/s1	PDB GoogleScholar AffyNet	KEGG PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	74	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

Found 3 hits for monomerid = 231639

Cell (A)	Syringe (B)	Cell Links	Syringe Links	Cell + Syr Links	ΔG° kcal/mole	-TΔS° kcal/mole	ΔH° kcal/mole	log K	pH	Temp °C
Thiol:disulfide interchange protein (DsbA) (Acinetobacter baumannii (AYE strain))	BDBM231639 (AFDQIDNAPEE)	GoogleScholar PDB	KEGG PC cid PC sid		-3.32	3.13	-6.45	2.43	7.40	25
University of Queensland					J Biol Chem 289: 19869-80 (2014)
Thiol:disulfide interchange protein (DsbA) (Acinetobacter baumannii (AYE strain))	BDBM231639 (AFDQIDNAPEE)	GoogleScholar PDB	KEGG PC cid PC sid		-1.67	4.06	-5.73	1.23	7.40	25
University of Queensland					J Biol Chem 289: 19869-80 (2014)
Thiol:disulfide interchange protein (DsbA) (Acinetobacter baumannii (AYE strain))	BDBM231639 (AFDQIDNAPEE)	GoogleScholar PDB	KEGG PC cid PC sid		-1.93	3.56	-5.49	1.41	7.40	25
University of Queensland					J Biol Chem 289: 19869-80 (2014)