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PubMed code 25470204

Compile data set for download or QSAR
Found 21 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)		LigandTarget/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		pHTemp
°C
Thiol:disulfide interchange protein DsbA


(Escherichia coli (strain K12))		BDBM50062486
PNG
(CHEMBL3397436)
Show SMILES C[C@@H](O)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCc1ccccc1)NC(=O)[C@@H]1CCCN1C(C)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CO)C(N)=O |r|
Show InChI InChI=1S/C34H50N8O12S/c1-17(36-30(50)21(12-11-20-8-5-4-6-9-20)37-33(53)25-10-7-13-42(25)19(3)45)29(49)41-27(18(2)44)34(54)40-24(16-55)32(52)38-22(14-26(46)47)31(51)39-23(15-43)28(35)48/h4-6,8-9,17-18,21-25,27,43-44,55H,7,10-16H2,1-3H3,(H2,35,48)(H,36,50)(H,37,53)(H,38,52)(H,39,51)(H,40,54)(H,41,49)(H,46,47)/t17-,18+,21-,22-,23-,24-,25-,27-/m0/s1
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PubMed
n/an/an/a 8.30E+3n/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Binding affinity to oxidized Escherichia coli DsbA by isothermal titration calorimetry assay

J Med Chem 58: 577-87 (2015)


Article DOI: 10.1021/jm500955s
BindingDB Entry DOI: 10.7270/Q2BP04GJ
More data for this
Ligand-Target Pair
Thiol:disulfide interchange protein DsbA


(Escherichia coli (strain K12))		BDBM50062364
PNG
(CHEMBL3397423)
Show SMILES C[C@@H](O)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(C)=O)C(=O)N[C@@H](CS)C(N)=O |r|
Show InChI InChI=1S/C41H53N9O10S/c1-21(36(55)48-34(22(2)52)40(59)47-31(20-61)35(42)54)44-37(56)29(15-26-17-43-28-12-7-6-11-27(26)28)45-39(58)33-16-24-9-4-5-10-25(24)18-50(33)41(60)30(19-51)46-38(57)32-13-8-14-49(32)23(3)53/h4-7,9-12,17,21-22,29-34,43,51-52,61H,8,13-16,18-20H2,1-3H3,(H2,42,54)(H,44,56)(H,45,58)(H,46,57)(H,47,59)(H,48,55)/t21-,22+,29-,30-,31-,32-,33-,34-/m0/s1
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n/an/an/a 1.31E+4n/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Binding affinity to oxidized Escherichia coli DsbA by isothermal titration calorimetry assay

J Med Chem 58: 577-87 (2015)


Article DOI: 10.1021/jm500955s
BindingDB Entry DOI: 10.7270/Q2BP04GJ
More data for this
Ligand-Target Pair
Thiol:disulfide interchange protein DsbA


(Escherichia coli (strain K12))		BDBM50062389
PNG
(CHEMBL3397427)
Show SMILES C[C@@H](O)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(C)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O |r|
Show InChI InChI=1S/C41H60N10O14S/c1-20(44-38(62)30-13-9-15-51(30)41(65)27(18-52)47-39(63)29-12-8-14-50(29)23(4)54)34(58)43-21(2)35(59)49-32(22(3)53)40(64)48-28(19-66)37(61)46-26(17-31(55)56)36(60)45-25(33(42)57)16-24-10-6-5-7-11-24/h5-7,10-11,20-22,25-30,32,52-53,66H,8-9,12-19H2,1-4H3,(H2,42,57)(H,43,58)(H,44,62)(H,45,60)(H,46,61)(H,47,63)(H,48,64)(H,49,59)(H,55,56)/t20-,21-,22+,25-,26-,27-,28-,29-,30-,32-/m0/s1
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n/an/an/a 5.80E+3n/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Binding affinity to oxidized Escherichia coli DsbA by isothermal titration calorimetry assay

J Med Chem 58: 577-87 (2015)


Article DOI: 10.1021/jm500955s
BindingDB Entry DOI: 10.7270/Q2BP04GJ
More data for this
Ligand-Target Pair
Thiol:disulfide interchange protein DsbA


(Escherichia coli (strain K12))		BDBM50062482
PNG
(CHEMBL3397432)
Show SMILES C[C@@H](O)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(C)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(O)=O)C(N)=O |r|
Show InChI InChI=1S/C40H56N10O13S/c1-19(34(57)48-32(20(2)52)39(62)47-28(18-64)36(59)44-25(33(41)56)15-31(54)55)43-35(58)26(14-22-16-42-24-9-5-4-8-23(22)24)45-38(61)30-11-7-13-50(30)40(63)27(17-51)46-37(60)29-10-6-12-49(29)21(3)53/h4-5,8-9,16,19-20,25-30,32,42,51-52,64H,6-7,10-15,17-18H2,1-3H3,(H2,41,56)(H,43,58)(H,44,59)(H,45,61)(H,46,60)(H,47,62)(H,48,57)(H,54,55)/t19-,20+,25-,26-,27-,28-,29-,30-,32-/m0/s1
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n/an/an/a 1.07E+4n/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Binding affinity to oxidized Escherichia coli DsbA by isothermal titration calorimetry assay

J Med Chem 58: 577-87 (2015)


Article DOI: 10.1021/jm500955s
BindingDB Entry DOI: 10.7270/Q2BP04GJ
More data for this
Ligand-Target Pair
Thiol:disulfide interchange protein DsbA


(Escherichia coli (strain K12))		BDBM50062485
PNG
(CHEMBL3397435)
Show SMILES C[C@@H](O)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(C)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CO)C(N)=O |r|
Show InChI InChI=1S/C35H49N9O12S/c1-16(38-31(52)22(11-19-13-37-21-8-5-4-7-20(19)21)40-34(55)26-9-6-10-44(26)18(3)47)30(51)43-28(17(2)46)35(56)42-25(15-57)33(54)39-23(12-27(48)49)32(53)41-24(14-45)29(36)50/h4-5,7-8,13,16-17,22-26,28,37,45-46,57H,6,9-12,14-15H2,1-3H3,(H2,36,50)(H,38,52)(H,39,54)(H,40,55)(H,41,53)(H,42,56)(H,43,51)(H,48,49)/t16-,17+,22-,23-,24-,25-,26-,28-/m0/s1
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n/an/an/a 5.70E+3n/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Binding affinity to oxidized Escherichia coli DsbA by isothermal titration calorimetry assay

J Med Chem 58: 577-87 (2015)


Article DOI: 10.1021/jm500955s
BindingDB Entry DOI: 10.7270/Q2BP04GJ
More data for this
Ligand-Target Pair
Thiol:disulfide interchange protein DsbA


(Escherichia coli (strain K12))		BDBM50062490
PNG
(CHEMBL3397418)
Show SMILES C[C@@H](O)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(C)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O |r|
Show InChI InChI=1S/C49H65N11O14S/c1-25(42(67)58-40(26(2)62)48(73)57-36(24-75)45(70)54-34(21-39(64)65)44(69)53-32(41(50)66)19-28-11-5-4-6-12-28)52-43(68)33(20-29-22-51-31-14-8-7-13-30(29)31)55-47(72)38-16-10-18-60(38)49(74)35(23-61)56-46(71)37-15-9-17-59(37)27(3)63/h4-8,11-14,22,25-26,32-38,40,51,61-62,75H,9-10,15-21,23-24H2,1-3H3,(H2,50,66)(H,52,68)(H,53,69)(H,54,70)(H,55,72)(H,56,71)(H,57,73)(H,58,67)(H,64,65)/t25-,26+,32-,33-,34-,35-,36-,37-,38-,40-/m0/s1
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n/an/an/a 2.90E+3n/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Binding affinity to oxidized Escherichia coli DsbA by isothermal titration calorimetry assay

J Med Chem 58: 577-87 (2015)


Article DOI: 10.1021/jm500955s
BindingDB Entry DOI: 10.7270/Q2BP04GJ
More data for this
Ligand-Target Pair
Thiol:disulfide interchange protein DsbA


(Escherichia coli (strain K12))		BDBM50062390
PNG
(CHEMBL3397428)
Show SMILES C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(C)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O |r|
Show InChI InChI=1S/C48H63N11O13S/c1-25(41(65)51-26(2)42(66)57-36(24-73)45(69)54-34(21-39(62)63)44(68)53-32(40(49)64)19-28-11-5-4-6-12-28)52-43(67)33(20-29-22-50-31-14-8-7-13-30(29)31)55-47(71)38-16-10-18-59(38)48(72)35(23-60)56-46(70)37-15-9-17-58(37)27(3)61/h4-8,11-14,22,25-26,32-38,50,60,73H,9-10,15-21,23-24H2,1-3H3,(H2,49,64)(H,51,65)(H,52,67)(H,53,68)(H,54,69)(H,55,71)(H,56,70)(H,57,66)(H,62,63)/t25-,26-,32-,33-,34-,35-,36-,37-,38-/m0/s1
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n/an/an/a 1.13E+4n/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Binding affinity to oxidized Escherichia coli DsbA by isothermal titration calorimetry assay

J Med Chem 58: 577-87 (2015)


Article DOI: 10.1021/jm500955s
BindingDB Entry DOI: 10.7270/Q2BP04GJ
More data for this
Ligand-Target Pair
Thiol:disulfide interchange protein DsbA


(Escherichia coli (strain K12))		BDBM50062484
PNG
(CHEMBL3397434)
Show SMILES C[C@@H](O)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(C)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O |r|
Show InChI InChI=1S/C41H53N9O11S/c1-21(44-37(57)29(17-25-19-43-27-13-8-7-12-26(25)27)47-40(60)32-14-9-15-50(32)23(3)52)36(56)49-34(22(2)51)41(61)48-31(20-62)39(59)46-30(18-33(53)54)38(58)45-28(35(42)55)16-24-10-5-4-6-11-24/h4-8,10-13,19,21-22,28-32,34,43,51,62H,9,14-18,20H2,1-3H3,(H2,42,55)(H,44,57)(H,45,58)(H,46,59)(H,47,60)(H,48,61)(H,49,56)(H,53,54)/t21-,22+,28-,29-,30-,31-,32-,34-/m0/s1
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n/an/an/a 3.00E+3n/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Binding affinity to oxidized Escherichia coli DsbA by isothermal titration calorimetry assay

J Med Chem 58: 577-87 (2015)


Article DOI: 10.1021/jm500955s
BindingDB Entry DOI: 10.7270/Q2BP04GJ
More data for this
Ligand-Target Pair
Thiol:disulfide interchange protein DsbA


(Escherichia coli (strain K12))		BDBM50062491
PNG
(CHEMBL3397419)
Show SMILES C[C@@H](O)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(C)=O)C(=O)N[C@@H](CS)C(N)=O |r|
Show InChI InChI=1S/C36H51N9O10S/c1-18(31(50)43-29(19(2)47)35(54)42-26(17-56)30(37)49)39-32(51)24(14-21-15-38-23-9-5-4-8-22(21)23)40-34(53)28-11-7-13-45(28)36(55)25(16-46)41-33(52)27-10-6-12-44(27)20(3)48/h4-5,8-9,15,18-19,24-29,38,46-47,56H,6-7,10-14,16-17H2,1-3H3,(H2,37,49)(H,39,51)(H,40,53)(H,41,52)(H,42,54)(H,43,50)/t18-,19+,24-,25-,26-,27-,28-,29-/m0/s1
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n/an/an/a 1.80E+4n/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Binding affinity to oxidized Escherichia coli DsbA by isothermal titration calorimetry assay

J Med Chem 58: 577-87 (2015)


Article DOI: 10.1021/jm500955s
BindingDB Entry DOI: 10.7270/Q2BP04GJ
More data for this
Ligand-Target Pair
Thiol:disulfide interchange protein DsbA


(Escherichia coli (strain K12))		BDBM50062386
PNG
(CHEMBL3397425)
Show SMILES C[C@@H](O)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(C)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O |r|
Show InChI InChI=1S/C49H65N11O13S/c1-25(42(66)58-40(27(3)61)48(72)57-36(24-74)45(69)55-35(22-39(63)64)44(68)54-33(41(50)65)20-29-12-6-5-7-13-29)52-43(67)34(21-30-23-51-32-15-9-8-14-31(30)32)56-47(71)38-17-11-19-60(38)49(73)26(2)53-46(70)37-16-10-18-59(37)28(4)62/h5-9,12-15,23,25-27,33-38,40,51,61,74H,10-11,16-22,24H2,1-4H3,(H2,50,65)(H,52,67)(H,53,70)(H,54,68)(H,55,69)(H,56,71)(H,57,72)(H,58,66)(H,63,64)/t25-,26-,27+,33-,34-,35-,36-,37-,38-,40-/m0/s1
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n/an/an/a 2.80E+3n/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Binding affinity to oxidized Escherichia coli DsbA by isothermal titration calorimetry assay

J Med Chem 58: 577-87 (2015)


Article DOI: 10.1021/jm500955s
BindingDB Entry DOI: 10.7270/Q2BP04GJ
More data for this
Ligand-Target Pair
Thiol:disulfide interchange protein DsbA


(Escherichia coli (strain K12))		BDBM50062488
PNG
(CHEMBL3397416)
Show SMILES C[C@@H](O)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(C)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O |r|
Show InChI InChI=1S/C39H52N8O11S/c1-21(41-35(54)27(18-25-13-8-5-9-14-25)44-38(57)30-15-10-16-47(30)23(3)49)34(53)46-32(22(2)48)39(58)45-29(20-59)37(56)43-28(19-31(50)51)36(55)42-26(33(40)52)17-24-11-6-4-7-12-24/h4-9,11-14,21-22,26-30,32,48,59H,10,15-20H2,1-3H3,(H2,40,52)(H,41,54)(H,42,55)(H,43,56)(H,44,57)(H,45,58)(H,46,53)(H,50,51)/t21-,22+,26-,27-,28-,29-,30-,32-/m0/s1
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n/an/an/a 5.90E+3n/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Binding affinity to oxidized Escherichia coli DsbA by isothermal titration calorimetry assay

J Med Chem 58: 577-87 (2015)


Article DOI: 10.1021/jm500955s
BindingDB Entry DOI: 10.7270/Q2BP04GJ
More data for this
Ligand-Target Pair
Thiol:disulfide interchange protein DsbA


(Escherichia coli (strain K12))		BDBM50062385
PNG
(CHEMBL3397424)
Show SMILES C[C@@H](O)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](C)NC(C)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O |r|
Show InChI InChI=1S/C47H63N11O14S/c1-23(50-26(4)61)40(65)55-34(21-59)47(72)58-16-10-15-36(58)45(70)54-32(18-28-20-49-30-14-9-8-13-29(28)30)42(67)51-24(2)41(66)57-38(25(3)60)46(71)56-35(22-73)44(69)53-33(19-37(62)63)43(68)52-31(39(48)64)17-27-11-6-5-7-12-27/h5-9,11-14,20,23-25,31-36,38,49,59-60,73H,10,15-19,21-22H2,1-4H3,(H2,48,64)(H,50,61)(H,51,67)(H,52,68)(H,53,69)(H,54,70)(H,55,65)(H,56,71)(H,57,66)(H,62,63)/t23-,24-,25+,31-,32-,33-,34-,35-,36-,38-/m0/s1
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n/an/an/a 2.70E+3n/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Binding affinity to oxidized Escherichia coli DsbA by isothermal titration calorimetry assay

J Med Chem 58: 577-87 (2015)


Article DOI: 10.1021/jm500955s
BindingDB Entry DOI: 10.7270/Q2BP04GJ
More data for this
Ligand-Target Pair
Thiol:disulfide interchange protein DsbA


(Escherichia coli (strain K12))		BDBM50062481
PNG
(CHEMBL3397431)
Show SMILES C[C@@H](O)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(C)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C)C(N)=O |r|
Show InChI InChI=1S/C43H61N11O14S/c1-20(35(44)60)46-38(63)28(16-33(58)59)48-39(64)30(19-69)51-42(67)34(22(3)56)52-36(61)21(2)47-37(62)27(15-24-17-45-26-10-6-5-9-25(24)26)49-41(66)32-12-8-14-54(32)43(68)29(18-55)50-40(65)31-11-7-13-53(31)23(4)57/h5-6,9-10,17,20-22,27-32,34,45,55-56,69H,7-8,11-16,18-19H2,1-4H3,(H2,44,60)(H,46,63)(H,47,62)(H,48,64)(H,49,66)(H,50,65)(H,51,67)(H,52,61)(H,58,59)/t20-,21-,22+,27-,28-,29-,30-,31-,32-,34-/m0/s1
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n/an/an/a 4.40E+3n/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Binding affinity to oxidized Escherichia coli DsbA by isothermal titration calorimetry assay

J Med Chem 58: 577-87 (2015)


Article DOI: 10.1021/jm500955s
BindingDB Entry DOI: 10.7270/Q2BP04GJ
More data for this
Ligand-Target Pair
Thiol:disulfide interchange protein DsbA


(Escherichia coli (strain K12))		BDBM50062489
PNG
(CHEMBL3397417)
Show SMILES C[C@@H](O)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(C)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CO)C(N)=O |r|
Show InChI InChI=1S/C33H48N8O12S/c1-16(35-29(49)20(12-19-8-5-4-6-9-19)37-32(52)24-10-7-11-41(24)18(3)44)28(48)40-26(17(2)43)33(53)39-23(15-54)31(51)36-21(13-25(45)46)30(50)38-22(14-42)27(34)47/h4-6,8-9,16-17,20-24,26,42-43,54H,7,10-15H2,1-3H3,(H2,34,47)(H,35,49)(H,36,51)(H,37,52)(H,38,50)(H,39,53)(H,40,48)(H,45,46)/t16-,17+,20-,21-,22-,23-,24-,26-/m0/s1
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n/an/an/a 1.31E+4n/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Binding affinity to oxidized Escherichia coli DsbA by isothermal titration calorimetry assay

J Med Chem 58: 577-87 (2015)


Article DOI: 10.1021/jm500955s
BindingDB Entry DOI: 10.7270/Q2BP04GJ
More data for this
Ligand-Target Pair
Thiol:disulfide interchange protein DsbA


(Escherichia coli (strain K12))		BDBM50062487
PNG
(CHEMBL3397415)
Show SMILES C[C@@H](O)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(C)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O |r|
Show InChI InChI=1S/C47H64N10O14S/c1-25(40(64)55-38(26(2)59)46(70)54-34(24-72)43(67)51-32(22-37(61)62)42(66)50-30(39(48)63)20-28-12-6-4-7-13-28)49-41(65)31(21-29-14-8-5-9-15-29)52-45(69)36-17-11-19-57(36)47(71)33(23-58)53-44(68)35-16-10-18-56(35)27(3)60/h4-9,12-15,25-26,30-36,38,58-59,72H,10-11,16-24H2,1-3H3,(H2,48,63)(H,49,65)(H,50,66)(H,51,67)(H,52,69)(H,53,68)(H,54,70)(H,55,64)(H,61,62)/t25-,26+,30-,31-,32-,33-,34-,35-,36-,38-/m0/s1
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n/an/an/a 4.00E+3n/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Binding affinity to oxidized Escherichia coli DsbA by isothermal titration calorimetry assay

J Med Chem 58: 577-87 (2015)


Article DOI: 10.1021/jm500955s
BindingDB Entry DOI: 10.7270/Q2BP04GJ
More data for this
Ligand-Target Pair
Thiol:disulfide interchange protein DsbA


(Escherichia coli (strain K12))		BDBM50062493
PNG
(CHEMBL3397421)
Show SMILES C[C@@H](O)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(C)=O)C(c1ccccc1)c1ccccc1)C(=O)N[C@@H](CS)C(N)=O |r|
Show InChI InChI=1S/C40H54N8O10S/c1-22(35(53)45-32(23(2)50)38(56)44-28(21-59)34(41)52)42-39(57)33(31(25-12-6-4-7-13-25)26-14-8-5-9-15-26)46-37(55)30-17-11-19-48(30)40(58)27(20-49)43-36(54)29-16-10-18-47(29)24(3)51/h4-9,12-15,22-23,27-33,49-50,59H,10-11,16-21H2,1-3H3,(H2,41,52)(H,42,57)(H,43,54)(H,44,56)(H,45,53)(H,46,55)/t22-,23+,27-,28-,29-,30-,32-,33-/m0/s1
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n/an/an/a 9.70E+3n/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Binding affinity to oxidized Escherichia coli DsbA by isothermal titration calorimetry assay

J Med Chem 58: 577-87 (2015)


Article DOI: 10.1021/jm500955s
BindingDB Entry DOI: 10.7270/Q2BP04GJ
More data for this
Ligand-Target Pair
Thiol:disulfide interchange protein DsbA


(Escherichia coli (strain K12))		BDBM50062483
PNG
(CHEMBL3397433)
Show SMILES C[C@@H](O)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)C1CCCN1C(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O |r|
Show InChI InChI=1S/C44H58N10O13S/c1-22(47-39(62)30(17-26-19-46-28-13-8-7-12-27(26)28)51-42(65)34-14-9-15-54(34)44(67)32(20-55)48-24(3)57)38(61)53-36(23(2)56)43(66)52-33(21-68)41(64)50-31(18-35(58)59)40(63)49-29(37(45)60)16-25-10-5-4-6-11-25/h4-8,10-13,19,22-23,29-34,36,46,55-56,68H,9,14-18,20-21H2,1-3H3,(H2,45,60)(H,47,62)(H,48,57)(H,49,63)(H,50,64)(H,51,65)(H,52,66)(H,53,61)(H,58,59)/t22-,23+,29-,30-,31-,32-,33-,34?,36-/m0/s1
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n/an/an/a 2.20E+3n/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Binding affinity to oxidized Escherichia coli DsbA by isothermal titration calorimetry assay

J Med Chem 58: 577-87 (2015)


Article DOI: 10.1021/jm500955s
BindingDB Entry DOI: 10.7270/Q2BP04GJ
More data for this
Ligand-Target Pair
Thiol:disulfide interchange protein DsbA


(Escherichia coli (strain K12))		BDBM50062448
PNG
(CHEMBL3397430)
Show SMILES C[C@@H](O)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(C)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O |r|
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n/an/an/a 3.10E+3n/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Binding affinity to oxidized Escherichia coli DsbA by isothermal titration calorimetry assay

J Med Chem 58: 577-87 (2015)


Article DOI: 10.1021/jm500955s
BindingDB Entry DOI: 10.7270/Q2BP04GJ
More data for this
Ligand-Target Pair
Thiol:disulfide interchange protein DsbA


(Escherichia coli (strain K12))		BDBM50062492
PNG
(CHEMBL3397420)
Show SMILES C[C@@H](O)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(C)=O)C(=O)N[C@@H](CS)C(N)=O |r|
Show InChI InChI=1S/C35H52N8O10S/c1-19(30(48)41-28(20(2)45)34(52)40-25(18-54)29(36)47)37-31(49)23(14-13-22-9-5-4-6-10-22)38-33(51)27-12-8-16-43(27)35(53)24(17-44)39-32(50)26-11-7-15-42(26)21(3)46/h4-6,9-10,19-20,23-28,44-45,54H,7-8,11-18H2,1-3H3,(H2,36,47)(H,37,49)(H,38,51)(H,39,50)(H,40,52)(H,41,48)/t19-,20+,23-,24-,25-,26-,27-,28-/m0/s1
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n/an/an/a 1.49E+4n/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Binding affinity to oxidized Escherichia coli DsbA by isothermal titration calorimetry assay

J Med Chem 58: 577-87 (2015)


Article DOI: 10.1021/jm500955s
BindingDB Entry DOI: 10.7270/Q2BP04GJ
More data for this
Ligand-Target Pair
Thiol:disulfide interchange protein DsbA


(Escherichia coli (strain K12))		BDBM50062363
PNG
(CHEMBL3397422)
Show SMILES C[C@@H](O)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCCN1C(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(C)=O)C(=O)N[C@@H](CS)C(N)=O |r|
Show InChI InChI=1S/C37H53N9O10S/c1-19(32(51)44-30(20(2)48)36(55)43-27(18-57)31(38)50)40-33(52)25(15-22-16-39-24-10-5-4-9-23(22)24)41-35(54)29-11-6-7-13-46(29)37(56)26(17-47)42-34(53)28-12-8-14-45(28)21(3)49/h4-5,9-10,16,19-20,25-30,39,47-48,57H,6-8,11-15,17-18H2,1-3H3,(H2,38,50)(H,40,52)(H,41,54)(H,42,53)(H,43,55)(H,44,51)/t19-,20+,25-,26-,27-,28-,29-,30-/m0/s1
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n/an/an/a 1.20E+4n/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Binding affinity to oxidized Escherichia coli DsbA by isothermal titration calorimetry assay

J Med Chem 58: 577-87 (2015)


Article DOI: 10.1021/jm500955s
BindingDB Entry DOI: 10.7270/Q2BP04GJ
More data for this
Ligand-Target Pair
Thiol:disulfide interchange protein DsbA


(Escherichia coli (strain K12))		BDBM50062388
PNG
(CHEMBL3397426)
Show SMILES C[C@@H](O)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(C)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O |r|
Show InChI InChI=1S/C47H63N11O14S/c1-23(51-44(69)34(21-59)55-46(71)36-15-10-16-58(36)26(4)61)40(65)53-32(18-28-20-49-30-14-9-8-13-29(28)30)42(67)50-24(2)41(66)57-38(25(3)60)47(72)56-35(22-73)45(70)54-33(19-37(62)63)43(68)52-31(39(48)64)17-27-11-6-5-7-12-27/h5-9,11-14,20,23-25,31-36,38,49,59-60,73H,10,15-19,21-22H2,1-4H3,(H2,48,64)(H,50,67)(H,51,69)(H,52,68)(H,53,65)(H,54,70)(H,55,71)(H,56,72)(H,57,66)(H,62,63)/t23-,24-,25+,31-,32-,33-,34-,35-,36-,38-/m0/s1
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n/an/an/a 5.50E+3n/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Binding affinity to oxidized Escherichia coli DsbA by isothermal titration calorimetry assay

J Med Chem 58: 577-87 (2015)


Article DOI: 10.1021/jm500955s
BindingDB Entry DOI: 10.7270/Q2BP04GJ
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%