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Compile Data Set for Download or QSAR

Found 13 hits Enz. Inhib. hit(s) with Target = 'Isochorismate synthase entC' AND taxid = 83333   
Target
(Institution)
LigandTarget
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
Isochorismate synthase entC


(Escherichia coli (strain K12))
BDBM50317142
PNG
(2-(3-((S)-5-((S)-1-amino-3-(3-hydroxy-4-nitropheny...)
Show SMILES COc1cc(OC)cc(c1)C(=O)N[C@@H](CCCNC(=O)c1cccc(OCC(O)=O)c1)C(=O)N[C@@H](Cc1ccc(c(O)c1)[N+]([O-])=O)C(N)=O
Show InChI InChI=1S/C32H35N5O12/c1-47-22-14-20(15-23(16-22)48-2)31(43)35-24(7-4-10-34-30(42)19-5-3-6-21(13-19)49-17-28(39)40)32(44)36-25(29(33)41)11-18-8-9-26(37(45)46)27(38)12-18/h3,5-6,8-9,12-16,24-25,38H,4,7,10-11,17H2,1-2H3,(H2,33,41)(H,34,42)(H,35,43)(H,36,44)(H,39,40)/t24-,25-/m0/s1
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5.60E+4n/an/an/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli K12 IS expressed in Escherichia coli BL21(DE3) by spectrophotometry


Citation and Details
More data for this
Ligand-Target Pair
Isochorismate synthase entC


(Escherichia coli (strain K12))
BDBM50317149
PNG
(2-(3-(3-((R)-3-((S)-1-Amino-3-(3-chlorophenyl)-1-o...)
Show SMILES Cc1ccc(C(=O)N[C@@H](CSCCCNC(=O)c2cccc(OCC(O)=O)c2)C(=O)N[C@@H](Cc2cccc(Cl)c2)C(N)=O)c(c1O)[N+]([O-])=O
Show InChI InChI=1S/C32H34ClN5O10S/c1-18-9-10-23(27(28(18)41)38(46)47)31(44)37-25(32(45)36-24(29(34)42)14-19-5-2-7-21(33)13-19)17-49-12-4-11-35-30(43)20-6-3-8-22(15-20)48-16-26(39)40/h2-3,5-10,13,15,24-25,41H,4,11-12,14,16-17H2,1H3,(H2,34,42)(H,35,43)(H,36,45)(H,37,44)(H,39,40)/t24-,25-/m0/s1
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1.50E+5n/an/an/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli K12 IS expressed in Escherichia coli BL21(DE3) by spectrophotometry


Citation and Details
More data for this
Ligand-Target Pair
Isochorismate synthase entC


(Escherichia coli (strain K12))
BDBM50317144
PNG
(CHEMBL1094071 | {3-[(S)-4-(4-Carbamoyl-1,1-dioxo-h...)
Show SMILES NC(=O)C1(CCS(=O)(=O)CC1)NC(=O)[C@H](CCCNC(=O)c1cccc(OCC(O)=O)c1)NC(=O)c1ccc(Oc2ccccc2)cc1
Show InChI InChI=1S/C33H36N4O10S/c34-32(43)33(15-18-48(44,45)19-16-33)37-31(42)27(10-5-17-35-29(40)23-6-4-9-26(20-23)46-21-28(38)39)36-30(41)22-11-13-25(14-12-22)47-24-7-2-1-3-8-24/h1-4,6-9,11-14,20,27H,5,10,15-19,21H2,(H2,34,43)(H,35,40)(H,36,41)(H,37,42)(H,38,39)/t27-/m0/s1
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1.70E+5n/an/an/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli K12 IS expressed in Escherichia coli BL21(DE3) by spectrophotometry


Citation and Details
More data for this
Ligand-Target Pair
Isochorismate synthase entC


(Escherichia coli (strain K12))
BDBM50317141
PNG
(2-(3-((4S)-5-(2-(6-(3-amino-3-oxopropyl)dibenzo[b,...)
Show SMILES CC(C(=O)N[C@@H](CCCNC(=O)c1cccc(OCC(O)=O)c1)C(=O)NCCc1cccc2c3cccc(CCC(N)=O)c3oc12)c1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C40H41N5O10/c1-24(25-13-16-29(17-14-25)45(52)53)38(49)44-33(12-5-20-42-39(50)28-8-2-9-30(22-28)54-23-35(47)48)40(51)43-21-19-27-7-4-11-32-31-10-3-6-26(15-18-34(41)46)36(31)55-37(27)32/h2-4,6-11,13-14,16-17,22,24,33H,5,12,15,18-21,23H2,1H3,(H2,41,46)(H,42,50)(H,43,51)(H,44,49)(H,47,48)/t24?,33-/m0/s1
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1.90E+5n/an/an/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli K12 IS expressed in Escherichia coli BL21(DE3) by spectrophotometry


Citation and Details
More data for this
Ligand-Target Pair
Isochorismate synthase entC


(Escherichia coli (strain K12))
BDBM50200013
PNG
(2-(3-(((S)-6-((S)-1-amino-3-(3-chlorophenyl)-1-oxo...)
Show SMILES Cc1ccc(C(=O)N[C@@H](CCCCNC(=O)c2cccc(OCC(O)=O)c2)C(=O)N[C@@H](Cc2cccc(Cl)c2)C(N)=O)c(c1O)[N+]([O-])=O
Show InChI InChI=1S/C32H34ClN5O10/c1-18-11-12-23(27(28(18)41)38(46)47)31(44)36-24(32(45)37-25(29(34)42)15-19-6-4-8-21(33)14-19)10-2-3-13-35-30(43)20-7-5-9-22(16-20)48-17-26(39)40/h4-9,11-12,14,16,24-25,41H,2-3,10,13,15,17H2,1H3,(H2,34,42)(H,35,43)(H,36,44)(H,37,45)(H,39,40)/t24-,25-/m0/s1
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2.10E+5n/an/an/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli K12 IS expressed in Escherichia coli BL21(DE3) by spectrophotometry


Citation and Details
More data for this
Ligand-Target Pair
Isochorismate synthase entC


(Escherichia coli (strain K12))
BDBM50317145
PNG
(2-(3-((S)-5-((S)-1-amino-3-(4-cyanophenyl)-1-oxopr...)
Show SMILES Cc1ccc(C(=O)N[C@@H](CCCNC(=O)c2cccc(OCC(O)=O)c2)C(=O)N[C@@H](Cc2ccc(cc2)C#N)C(N)=O)c(c1O)[N+]([O-])=O
Show InChI InChI=1S/C32H32N6O10/c1-18-7-12-23(27(28(18)41)38(46)47)31(44)36-24(32(45)37-25(29(34)42)14-19-8-10-20(16-33)11-9-19)6-3-13-35-30(43)21-4-2-5-22(15-21)48-17-26(39)40/h2,4-5,7-12,15,24-25,41H,3,6,13-14,17H2,1H3,(H2,34,42)(H,35,43)(H,36,44)(H,37,45)(H,39,40)/t24-,25-/m0/s1
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2.60E+5n/an/an/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli K12 IS expressed in Escherichia coli BL21(DE3) by spectrophotometry


Citation and Details
More data for this
Ligand-Target Pair
Isochorismate synthase entC


(Escherichia coli (strain K12))
BDBM50317147
PNG
(2-(3-(-(S)-5-((S)-1-Amino-3-(3-chlorophenyl)-1-oxo...)
Show SMILES Cc1ccc(C(=O)N[C@@H](CCCNC(=O)c2cccc(OCC(O)=O)c2)C(=O)N[C@@H](Cc2cccc(Cl)c2)C(N)=O)c(c1O)[N+]([O-])=O
Show InChI InChI=1S/C31H32ClN5O10/c1-17-10-11-22(26(27(17)40)37(45)46)30(43)35-23(31(44)36-24(28(33)41)14-18-5-2-7-20(32)13-18)9-4-12-34-29(42)19-6-3-8-21(15-19)47-16-25(38)39/h2-3,5-8,10-11,13,15,23-24,40H,4,9,12,14,16H2,1H3,(H2,33,41)(H,34,42)(H,35,43)(H,36,44)(H,38,39)/t23-,24-/m0/s1
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3.60E+5n/an/an/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli K12 IS expressed in Escherichia coli BL21(DE3) by spectrophotometry


Citation and Details
More data for this
Ligand-Target Pair
Isochorismate synthase entC


(Escherichia coli (strain K12))
BDBM50317146
PNG
((S)-2-(3-(4-(3-benzoylpicolinamido)-5-(1-carbamoyl...)
Show SMILES NC(=O)C1(CCCCC1)NC(=O)[C@H](CCCNC(=O)c1cccc(OCC(O)=O)c1)NC(=O)c1ncccc1C(=O)c1ccccc1
Show InChI InChI=1S/C34H37N5O8/c35-33(46)34(16-5-2-6-17-34)39-31(44)26(15-9-19-37-30(43)23-12-7-13-24(20-23)47-21-27(40)41)38-32(45)28-25(14-8-18-36-28)29(42)22-10-3-1-4-11-22/h1,3-4,7-8,10-14,18,20,26H,2,5-6,9,15-17,19,21H2,(H2,35,46)(H,37,43)(H,38,45)(H,39,44)(H,40,41)/t26-/m0/s1
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4.30E+5n/an/an/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli K12 IS expressed in Escherichia coli BL21(DE3) by spectrophotometry


Citation and Details
More data for this
Ligand-Target Pair
Isochorismate synthase entC


(Escherichia coli (strain K12))
BDBM50317148
PNG
(CHEMBL1094717 | N-((S)-1-((S)-1-Amino-3-(3-chlorop...)
Show SMILES C[C@H](NC(=O)c1ccc(C)c(O)c1[N+]([O-])=O)C(=O)N[C@@H](Cc1cccc(Cl)c1)C(N)=O
Show InChI InChI=1S/C20H21ClN4O6/c1-10-6-7-14(16(17(10)26)25(30)31)20(29)23-11(2)19(28)24-15(18(22)27)9-12-4-3-5-13(21)8-12/h3-8,11,15,26H,9H2,1-2H3,(H2,22,27)(H,23,29)(H,24,28)/t11-,15-/m0/s1
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5.00E+5n/an/an/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli K12 IS expressed in Escherichia coli BL21(DE3) by spectrophotometry


Citation and Details
More data for this
Ligand-Target Pair
Isochorismate synthase entC


(Escherichia coli (strain K12))
BDBM50317150
PNG
(CHEMBL1088356 | N-((S)-6-Amino-1-((S)-1-amino-3-(3...)
Show SMILES Cc1ccc(C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2cccc(Cl)c2)C(N)=O)c(c1O)[N+]([O-])=O
Show InChI InChI=1S/C23H28ClN5O6/c1-13-8-9-16(19(20(13)30)29(34)35)22(32)27-17(7-2-3-10-25)23(33)28-18(21(26)31)12-14-5-4-6-15(24)11-14/h4-6,8-9,11,17-18,30H,2-3,7,10,12,25H2,1H3,(H2,26,31)(H,27,32)(H,28,33)/t17-,18-/m0/s1
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7.90E+5n/an/an/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli K12 IS expressed in Escherichia coli BL21(DE3) by spectrophotometry


Citation and Details
More data for this
Ligand-Target Pair
Isochorismate synthase entC


(Escherichia coli (strain K12))
BDBM50317143
PNG
((S)-2-(3-(5-(1-carbamoylcyclohexylamino)-4-(3,5-di...)
Show SMILES NC(=O)C1(CCCCC1)NC(=O)[C@H](CCCNC(=O)c1cccc(OCC(O)=O)c1)NC(=O)c1cc(O)cc(O)c1
Show InChI InChI=1S/C28H34N4O9/c29-27(40)28(9-2-1-3-10-28)32-26(39)22(31-25(38)18-12-19(33)15-20(34)13-18)8-5-11-30-24(37)17-6-4-7-21(14-17)41-16-23(35)36/h4,6-7,12-15,22,33-34H,1-3,5,8-11,16H2,(H2,29,40)(H,30,37)(H,31,38)(H,32,39)(H,35,36)/t22-/m0/s1
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1.20E+6n/an/an/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli K12 IS expressed in Escherichia coli BL21(DE3) by spectrophotometry


Citation and Details
More data for this
Ligand-Target Pair
Isochorismate synthase entC


(Escherichia coli (strain K12))
BDBM50200003
PNG
(3-(carboxymethoxy)benzoic acid | CHEMBL216545)
Show SMILES OC(=O)COc1cccc(c1)C(O)=O
Show InChI InChI=1S/C9H8O5/c10-8(11)5-14-7-3-1-2-6(4-7)9(12)13/h1-4H,5H2,(H,10,11)(H,12,13)
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1.30E+6n/an/an/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli K12 IS expressed in Escherichia coli BL21(DE3) by spectrophotometry


Citation and Details
More data for this
Ligand-Target Pair
Isochorismate synthase entC


(Escherichia coli (strain K12))
BDBM50200006
PNG
(2-(3-carbamoylphenoxy)acetic acid | CHEMBL216601 |...)
Show SMILES NC(=O)c1cccc(OCC(O)=O)c1
Show InChI InChI=1S/C9H9NO4/c10-9(13)6-2-1-3-7(4-6)14-5-8(11)12/h1-4H,5H2,(H2,10,13)(H,11,12)
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2.60E+6n/an/an/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli K12 IS expressed in Escherichia coli BL21(DE3) by spectrophotometry


Citation and Details
More data for this
Ligand-Target Pair