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PubMed code 29534931

Compile data set for download or QSAR
Found 7 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
Kelch-like ECH-associated protein 1


(Homo sapiens (Human))		BDBM50462206
PNG
(CHEMBL4248736)
Show SMILES C[C@@H](O)[C@@H]1NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(O)=O)NC(=O)[C@H](CSc2c(F)c(F)c(SC[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)CNC1=O)C(N)=O)c(F)c2F)NC(C)=O |r|
Show InChI InChI=1S/C39H49F4N9O16S2/c1-14(53)30-38(67)45-11-22(55)47-16(5-7-23(56)57)34(63)50-19(33(44)62)12-69-31-26(40)28(42)32(29(43)27(31)41)70-13-20(46-15(2)54)36(65)49-18(10-25(60)61)39(68)52-9-3-4-21(52)37(66)48-17(35(64)51-30)6-8-24(58)59/h14,16-21,30,53H,3-13H2,1-2H3,(H2,44,62)(H,45,67)(H,46,54)(H,47,55)(H,48,66)(H,49,65)(H,50,63)(H,51,64)(H,56,57)(H,58,59)(H,60,61)/t14-,16+,17+,18+,19+,20+,21+,30+/m1/s1
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PubMed
 6.10n/an/an/an/an/an/an/an/a



University of East Anglia

Curated by ChEMBL


Assay Description
Displacement of F-14 from Keap1 Kelch domain (unknown origin) expressed in Escherichia coli BL21 (DE3) after 15 mins by fluorescence polarization ass...

Bioorg Med Chem Lett 28: 2728-2731 (2018)


Article DOI: 10.1016/j.bmcl.2018.03.003
BindingDB Entry DOI: 10.7270/Q2QC065N
More data for this
Ligand-Target Pair
Kelch-like ECH-associated protein 1


(Homo sapiens (Human))		BDBM50462212
PNG
(CHEMBL4239409)
Show SMILES C[C@@H](O)[C@@H]1NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)CNC1=O)C(O)=O)NC(C)=O |r|
Show InChI InChI=1S/C33H48N8O19S2/c1-13(42)26-32(58)34-10-21(44)36-15(3-6-22(45)46)27(53)40-20(33(59)60)12-62-61-11-19(35-14(2)43)31(57)39-18(9-25(51)52)30(56)38-16(4-7-23(47)48)28(54)37-17(29(55)41-26)5-8-24(49)50/h13,15-20,26,42H,3-12H2,1-2H3,(H,34,58)(H,35,43)(H,36,44)(H,37,54)(H,38,56)(H,39,57)(H,40,53)(H,41,55)(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H,59,60)/t13-,15+,16+,17+,18+,19+,20+,26+/m1/s1
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 48n/an/an/an/an/an/an/an/a



University of East Anglia

Curated by ChEMBL


Assay Description
Displacement of F-14 from Keap1 Kelch domain (unknown origin) expressed in Escherichia coli BL21 (DE3) after 15 mins by fluorescence polarization ass...

Bioorg Med Chem Lett 28: 2728-2731 (2018)


Article DOI: 10.1016/j.bmcl.2018.03.003
BindingDB Entry DOI: 10.7270/Q2QC065N
More data for this
Ligand-Target Pair
Kelch-like ECH-associated protein 1


(Homo sapiens (Human))		BDBM50462209
PNG
(CHEMBL4247618)
Show SMILES CC(C)C[C@@H]1NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(O)=O)NC1=O)[C@@H](C)O)C(N)=O)NC(C)=O |r|
Show InChI InChI=1S/C48H69N11O20S2/c1-22(2)16-29-44(75)57-31(18-38(69)70)46(77)54-27(11-14-36(65)66)42(73)53-28(12-15-37(67)68)43(74)59-39(23(3)60)48(79)50-19-34(62)52-26(10-13-35(63)64)41(72)56-30(17-25-8-6-5-7-9-25)45(76)58-32(40(49)71)20-80-81-21-33(47(78)55-29)51-24(4)61/h5-9,22-23,26-33,39,60H,10-21H2,1-4H3,(H2,49,71)(H,50,79)(H,51,61)(H,52,62)(H,53,73)(H,54,77)(H,55,78)(H,56,72)(H,57,75)(H,58,76)(H,59,74)(H,63,64)(H,65,66)(H,67,68)(H,69,70)/t23-,26+,27+,28+,29+,30+,31+,32+,33+,39+/m1/s1
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PubMed
 48n/an/an/an/an/an/an/an/a



University of East Anglia

Curated by ChEMBL


Assay Description
Displacement of F-14 from Keap1 Kelch domain (unknown origin) expressed in Escherichia coli BL21 (DE3) after 15 mins by fluorescence polarization ass...

Bioorg Med Chem Lett 28: 2728-2731 (2018)


Article DOI: 10.1016/j.bmcl.2018.03.003
BindingDB Entry DOI: 10.7270/Q2QC065N
More data for this
Ligand-Target Pair
Kelch-like ECH-associated protein 1


(Homo sapiens (Human))		BDBM50462207
PNG
(CHEMBL4238711)
Show SMILES CC(C)C[C@@H]1NC(=O)[C@H](CSc2c(F)c(F)c(SC[C@H](NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC(O)=O)NC1=O)[C@@H](C)O)C(N)=O)c(F)c2F)NC(C)=O |r|
Show InChI InChI=1S/C54H69F4N11O18S2/c1-23(2)17-29-49(82)66-31(19-38(77)78)54(87)69-16-8-11-34(69)52(85)63-28(13-15-37(75)76)48(81)68-43(24(3)70)53(86)60-20-35(72)62-27(12-14-36(73)74)47(80)65-30(18-26-9-6-5-7-10-26)50(83)67-32(46(59)79)21-88-44-39(55)41(57)45(42(58)40(44)56)89-22-33(51(84)64-29)61-25(4)71/h5-7,9-10,23-24,27-34,43,70H,8,11-22H2,1-4H3,(H2,59,79)(H,60,86)(H,61,71)(H,62,72)(H,63,85)(H,64,84)(H,65,80)(H,66,82)(H,67,83)(H,68,81)(H,73,74)(H,75,76)(H,77,78)/t24-,27+,28+,29+,30+,31+,32+,33+,34+,43+/m1/s1
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PubMed
 62n/an/an/an/an/an/an/an/a



University of East Anglia

Curated by ChEMBL


Assay Description
Displacement of F-14 from Keap1 Kelch domain (unknown origin) expressed in Escherichia coli BL21 (DE3) after 15 mins by fluorescence polarization ass...

Bioorg Med Chem Lett 28: 2728-2731 (2018)


Article DOI: 10.1016/j.bmcl.2018.03.003
BindingDB Entry DOI: 10.7270/Q2QC065N
More data for this
Ligand-Target Pair
Kelch-like ECH-associated protein 1


(Homo sapiens (Human))		BDBM50462211
PNG
(CHEMBL4250785)
Show SMILES C[C@@H](O)[C@@H]1NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)CNC1=O)C(N)=O)NC(C)=O |r|
Show InChI InChI=1S/C33H49N9O18S2/c1-13(43)26-33(60)35-10-21(45)37-15(3-6-22(46)47)28(55)41-19(27(34)54)11-61-62-12-20(36-14(2)44)32(59)40-18(9-25(52)53)31(58)39-16(4-7-23(48)49)29(56)38-17(30(57)42-26)5-8-24(50)51/h13,15-20,26,43H,3-12H2,1-2H3,(H2,34,54)(H,35,60)(H,36,44)(H,37,45)(H,38,56)(H,39,58)(H,40,59)(H,41,55)(H,42,57)(H,46,47)(H,48,49)(H,50,51)(H,52,53)/t13-,15+,16+,17+,18+,19+,20+,26+/m1/s1
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PubMed
 95n/an/an/an/an/an/an/an/a



University of East Anglia

Curated by ChEMBL


Assay Description
Displacement of F-14 from Keap1 Kelch domain (unknown origin) expressed in Escherichia coli BL21 (DE3) after 15 mins by fluorescence polarization ass...

Bioorg Med Chem Lett 28: 2728-2731 (2018)


Article DOI: 10.1016/j.bmcl.2018.03.003
BindingDB Entry DOI: 10.7270/Q2QC065N
More data for this
Ligand-Target Pair
Kelch-like ECH-associated protein 1


(Homo sapiens (Human))		BDBM50462208
PNG
(CHEMBL4243641)
Show SMILES C[C@@H](O)[C@@H]1NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](N)CSSC[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)CNC1=O)C(N)=O |r|
Show InChI InChI=1S/C31H47N9O17S2/c1-12(41)24-31(57)34-9-19(42)35-14(2-5-20(43)44)27(53)39-18(25(33)51)11-59-58-10-13(32)26(52)38-17(8-23(49)50)30(56)37-15(3-6-21(45)46)28(54)36-16(29(55)40-24)4-7-22(47)48/h12-18,24,41H,2-11,32H2,1H3,(H2,33,51)(H,34,57)(H,35,42)(H,36,54)(H,37,56)(H,38,52)(H,39,53)(H,40,55)(H,43,44)(H,45,46)(H,47,48)(H,49,50)/t12-,13+,14+,15+,16+,17+,18+,24+/m1/s1
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antibodypedia
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PubMed
 275n/an/an/an/an/an/an/an/a



University of East Anglia

Curated by ChEMBL


Assay Description
Displacement of F-14 from Keap1 Kelch domain (unknown origin) expressed in Escherichia coli BL21 (DE3) after 15 mins by fluorescence polarization ass...

Bioorg Med Chem Lett 28: 2728-2731 (2018)


Article DOI: 10.1016/j.bmcl.2018.03.003
BindingDB Entry DOI: 10.7270/Q2QC065N
More data for this
Ligand-Target Pair
Kelch-like ECH-associated protein 1


(Homo sapiens (Human))		BDBM50462210
PNG
(CHEMBL4238271)
Show SMILES C[C@@H](O)[C@@H]1NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CSSC[C@H](NC(=O)CNC1=O)C(N)=O)NC(C)=O |r|
Show InChI InChI=1S/C24H37N7O12S2/c1-10(32)19-24(43)26-7-16(34)28-14(20(25)39)8-44-45-9-15(27-11(2)33)23(42)30-12(3-5-17(35)36)21(40)29-13(22(41)31-19)4-6-18(37)38/h10,12-15,19,32H,3-9H2,1-2H3,(H2,25,39)(H,26,43)(H,27,33)(H,28,34)(H,29,40)(H,30,42)(H,31,41)(H,35,36)(H,37,38)/t10-,12+,13+,14+,15+,19+/m1/s1
PDB
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UniProtKB/SwissProt

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UniChem
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PubMed
 1.52E+5n/an/an/an/an/an/an/an/a



University of East Anglia

Curated by ChEMBL


Assay Description
Displacement of F-14 from Keap1 Kelch domain (unknown origin) expressed in Escherichia coli BL21 (DE3) after 15 mins by fluorescence polarization ass...

Bioorg Med Chem Lett 28: 2728-2731 (2018)


Article DOI: 10.1016/j.bmcl.2018.03.003
BindingDB Entry DOI: 10.7270/Q2QC065N
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%