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PubMed code 26967980

Compile data set for download or QSAR
Found 6 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
ATP-dependent Clp protease proteolytic subunit


(Escherichia coli (strain K12))		BDBM50535810
PNG
(CHEMBL4593796)
Show SMILES [#6]-[#6]-[#8]-[#6](=O)-[#6@H]-1-[#6@@H](-[#6][C@@]([#8])([#6]-[#6]-1=O)c1ccc(Br)cc1)\[#6]=[#6](\Cl)Cl |r|
Show InChI InChI=1S/C17H17BrCl2O4/c1-2-24-16(22)15-10(7-14(19)20)8-17(23,9-13(15)21)11-3-5-12(18)6-4-11/h3-7,10,15,23H,2,8-9H2,1H3/t10-,15+,17-/m1/s1
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n/an/an/an/a 2.54E+4n/an/an/an/a



University of Oklahoma COBRE in Structural Biology

Curated by ChEMBL


Assay Description
Activation of Escherichia coli BLR (DE3) ClpP using Abz-DFAPKMALVPYNO2 as substrate assessed as degradation of substrate peptide preincubated for 15 ...

J Nat Prod 79: 1193-7 (2016)


Article DOI: 10.1021/acs.jnatprod.5b01091
BindingDB Entry DOI: 10.7270/Q2TH8R62
More data for this
Ligand-Target Pair
ATP-dependent Clp protease proteolytic subunit


(Escherichia coli (strain K12))		BDBM50535809
PNG
(Sclerotiamide)
Show SMILES [H][C@@]12C[C@]34CCCN3C(=O)[C@]1(NC4=O)[C@@H](O)[C@@]1(C(=O)Nc3c1ccc1OC(C)(C)C=Cc31)C2(C)C |r,c:33,THB:13:12:1.2:8.7|
Show InChI InChI=1S/C26H29N3O5/c1-22(2)10-8-13-15(34-22)7-6-14-17(13)27-20(32)25(14)18(30)26-16(23(25,3)4)12-24(19(31)28-26)9-5-11-29(24)21(26)33/h6-8,10,16,18,30H,5,9,11-12H2,1-4H3,(H,27,32)(H,28,31)/t16-,18-,24-,25-,26+/m0/s1
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n/an/an/an/a 3.96E+4n/an/an/an/a



University of Oklahoma COBRE in Structural Biology

Curated by ChEMBL


Assay Description
Activation of Escherichia coli BLR (DE3) ClpP using Abz-DFAPKMALVPYNO2 as substrate assessed as degradation of substrate peptide preincubated for 15 ...

J Nat Prod 79: 1193-7 (2016)


Article DOI: 10.1021/acs.jnatprod.5b01091
BindingDB Entry DOI: 10.7270/Q2TH8R62
More data for this
Ligand-Target Pair
ATP-dependent Clp protease proteolytic subunit


(Escherichia coli (strain K12))		BDBM50535811
PNG
(CHEMBL4549588)
Show SMILES [H][C@@]12CCCN1C(=O)[C@H](COC(=O)[C@]1([H])C[C@@H](C)CN1C(=O)[C@H](C)NC(=O)[C@H](C)N(C)C2=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)\C=C\C=C\C=C\C=C\C=C\C(=O)NC1=C(O)CCC1=O |r,c:64|
Show InChI InChI=1S/C47H57N7O11/c1-29-25-36-47(64)65-28-34(45(62)53-24-16-19-35(53)46(63)52(4)31(3)42(59)48-30(2)44(61)54(36)27-29)50-43(60)33(26-32-17-12-11-13-18-32)49-39(57)20-14-9-7-5-6-8-10-15-21-40(58)51-41-37(55)22-23-38(41)56/h5-15,17-18,20-21,29-31,33-36,55H,16,19,22-28H2,1-4H3,(H,48,59)(H,49,57)(H,50,60)(H,51,58)/b6-5+,9-7+,10-8+,20-14+,21-15+/t29-,30+,31+,33+,34+,35+,36+/m1/s1
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n/an/an/an/a 1.20E+3n/an/an/an/a



University of Oklahoma COBRE in Structural Biology

Curated by ChEMBL


Assay Description
Activation of Escherichia coli BLR (DE3) ClpP using FITC-beta casein as substrate assessed as degradation of substrate peptide preincubated for 15 mi...

J Nat Prod 79: 1193-7 (2016)


Article DOI: 10.1021/acs.jnatprod.5b01091
BindingDB Entry DOI: 10.7270/Q2TH8R62
More data for this
Ligand-Target Pair
ATP-dependent Clp protease proteolytic subunit


(Escherichia coli (strain K12))		BDBM50535810
PNG
(CHEMBL4593796)
Show SMILES [#6]-[#6]-[#8]-[#6](=O)-[#6@H]-1-[#6@@H](-[#6][C@@]([#8])([#6]-[#6]-1=O)c1ccc(Br)cc1)\[#6]=[#6](\Cl)Cl |r|
Show InChI InChI=1S/C17H17BrCl2O4/c1-2-24-16(22)15-10(7-14(19)20)8-17(23,9-13(15)21)11-3-5-12(18)6-4-11/h3-7,10,15,23H,2,8-9H2,1H3/t10-,15+,17-/m1/s1
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n/an/an/an/a 2.22E+4n/an/an/an/a



University of Oklahoma COBRE in Structural Biology

Curated by ChEMBL


Assay Description
Activation of Escherichia coli BLR (DE3) ClpP using FITC-beta casein as substrate assessed as degradation of substrate peptide preincubated for 15 mi...

J Nat Prod 79: 1193-7 (2016)


Article DOI: 10.1021/acs.jnatprod.5b01091
BindingDB Entry DOI: 10.7270/Q2TH8R62
More data for this
Ligand-Target Pair
ATP-dependent Clp protease proteolytic subunit


(Escherichia coli (strain K12))		BDBM50535809
PNG
(Sclerotiamide)
Show SMILES [H][C@@]12C[C@]34CCCN3C(=O)[C@]1(NC4=O)[C@@H](O)[C@@]1(C(=O)Nc3c1ccc1OC(C)(C)C=Cc31)C2(C)C |r,c:33,THB:13:12:1.2:8.7|
Show InChI InChI=1S/C26H29N3O5/c1-22(2)10-8-13-15(34-22)7-6-14-17(13)27-20(32)25(14)18(30)26-16(23(25,3)4)12-24(19(31)28-26)9-5-11-29(24)21(26)33/h6-8,10,16,18,30H,5,9,11-12H2,1-4H3,(H,27,32)(H,28,31)/t16-,18-,24-,25-,26+/m0/s1
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n/an/an/an/a 8.75E+4n/an/an/an/a



University of Oklahoma COBRE in Structural Biology

Curated by ChEMBL


Assay Description
Activation of Escherichia coli BLR (DE3) ClpP using FITC-beta casein as substrate assessed as degradation of substrate peptide preincubated for 15 mi...

J Nat Prod 79: 1193-7 (2016)


Article DOI: 10.1021/acs.jnatprod.5b01091
BindingDB Entry DOI: 10.7270/Q2TH8R62
More data for this
Ligand-Target Pair
ATP-dependent Clp protease proteolytic subunit


(Escherichia coli (strain K12))		BDBM50535811
PNG
(CHEMBL4549588)
Show SMILES [H][C@@]12CCCN1C(=O)[C@H](COC(=O)[C@]1([H])C[C@@H](C)CN1C(=O)[C@H](C)NC(=O)[C@H](C)N(C)C2=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)\C=C\C=C\C=C\C=C\C=C\C(=O)NC1=C(O)CCC1=O |r,c:64|
Show InChI InChI=1S/C47H57N7O11/c1-29-25-36-47(64)65-28-34(45(62)53-24-16-19-35(53)46(63)52(4)31(3)42(59)48-30(2)44(61)54(36)27-29)50-43(60)33(26-32-17-12-11-13-18-32)49-39(57)20-14-9-7-5-6-8-10-15-21-40(58)51-41-37(55)22-23-38(41)56/h5-15,17-18,20-21,29-31,33-36,55H,16,19,22-28H2,1-4H3,(H,48,59)(H,49,57)(H,50,60)(H,51,58)/b6-5+,9-7+,10-8+,20-14+,21-15+/t29-,30+,31+,33+,34+,35+,36+/m1/s1
PDB

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n/an/an/an/a 100n/an/an/an/a



University of Oklahoma COBRE in Structural Biology

Curated by ChEMBL


Assay Description
Activation of Escherichia coli BLR (DE3) ClpP using Abz-DFAPKMALVPYNO2 as substrate assessed as degradation of substrate peptide preincubated for 15 ...

J Nat Prod 79: 1193-7 (2016)


Article DOI: 10.1021/acs.jnatprod.5b01091
BindingDB Entry DOI: 10.7270/Q2TH8R62
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%