Compile Data Set for Download or QSAR

Found 7 hits Enz. Inhib. hit(s) with Target = 'Thiol:disulfide interchange protein [27-205]'   

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] (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 UniProtKB/SwissProt 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 [27-205] (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 UniProtKB/SwissProt 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
Thiol:disulfide interchange protein [27-205] (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 UniProtKB/SwissProt 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 [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))	BDBM231641 (QIDSAPEE) Show SMILES CC[C@H](C)[C@H](NC(=O)[C@@H](N)CCC(N)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CO)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/C36H57N9O17/c1-4-16(2)28(44-29(54)18(37)7-10-24(38)47)34(59)42-21(14-27(52)53)31(56)43-22(15-46)32(57)39-17(3)35(60)45-13-5-6-23(45)33(58)40-19(8-11-25(48)49)30(55)41-20(36(61)62)9-12-26(50)51/h16-23,28,46H,4-15,37H2,1-3H3,(H2,38,47)(H,39,57)(H,40,58)(H,41,55)(H,42,59)(H,43,56)(H,44,54)(H,48,49)(H,50,51)(H,52,53)(H,61,62)/t16-,17-,18-,19-,20-,21-,22-,23-,28-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	1.68E+3	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
Thiol:disulfide interchange protein [27-205] (Acinetobacter baumannii (AYE strain))	BDBM231640 (DYSQIDSAPEE) Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CC(O)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CO)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/C52H76N12O24/c1-4-23(2)41(63-44(79)28(11-14-36(54)68)56-48(83)34(22-66)62-45(80)31(18-25-7-9-26(67)10-8-25)59-42(77)27(53)19-39(73)74)50(85)60-32(20-40(75)76)46(81)61-33(21-65)47(82)55-24(3)51(86)64-17-5-6-35(64)49(84)57-29(12-15-37(69)70)43(78)58-30(52(87)88)13-16-38(71)72/h7-10,23-24,27-35,41,65-67H,4-6,11-22,53H2,1-3H3,(H2,54,68)(H,55,82)(H,56,83)(H,57,84)(H,58,78)(H,59,77)(H,60,85)(H,61,81)(H,62,80)(H,63,79)(H,69,70)(H,71,72)(H,73,74)(H,75,76)(H,87,88)/t23-,24-,27-,28-,29-,30-,31-,32-,33-,34-,35-,41-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	476	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