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PubMed code 24512214

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))		BDBM50006930
PNG
(CHEMBL3237244)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)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)NC(=O)[C@H](CC(C)C)NC(=S)Nc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc12)[C@@H](C)O)C(N)=O |r|
Show InChI InChI=1S/C67H81N11O23S/c1-31(2)23-45(57(68)91)74-62(96)47(25-34-9-7-6-8-10-34)75-58(92)42(17-20-52(83)84)71-51(82)30-69-64(98)56(33(5)79)78-60(94)44(19-22-54(87)88)72-59(93)43(18-21-53(85)86)73-63(97)48(29-55(89)90)76-61(95)46(24-32(3)4)77-66(102)70-35-11-14-39-38(26-35)65(99)101-67(39)40-15-12-36(80)27-49(40)100-50-28-37(81)13-16-41(50)67/h6-16,26-28,31-33,42-48,56,79-81H,17-25,29-30H2,1-5H3,(H2,68,91)(H,69,98)(H,71,82)(H,72,93)(H,73,97)(H,74,96)(H,75,92)(H,76,95)(H,78,94)(H,83,84)(H,85,86)(H,87,88)(H,89,90)(H2,70,77,102)/t33-,42+,43+,44+,45+,46+,47+,48+,56+/m1/s1
PDB
MMDB

KEGG

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n/an/an/a 16n/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Binding affinity to biotinylated Keap1 DC domain (unknown origin) by biolayer interferometry assay

J Med Chem 57: 2736-45 (2014)


Article DOI: 10.1021/jm5000529
BindingDB Entry DOI: 10.7270/Q2X3500X
More data for this
Ligand-Target Pair
Kelch-like ECH-associated protein 1


(Homo sapiens (Human))		BDBM50006933
PNG
(CHEMBL3134422)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)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)NC(=O)[C@H](CC(C)C)NC(C)=O)[C@@H](C)O)C(N)=O |r|
Show InChI InChI=1S/C48H72N10O19/c1-23(2)18-31(41(49)70)55-46(75)33(20-27-10-8-7-9-11-27)56-42(71)28(12-15-36(62)63)52-35(61)22-50-48(77)40(25(5)59)58-44(73)30(14-17-38(66)67)53-43(72)29(13-16-37(64)65)54-47(76)34(21-39(68)69)57-45(74)32(19-24(3)4)51-26(6)60/h7-11,23-25,28-34,40,59H,12-22H2,1-6H3,(H2,49,70)(H,50,77)(H,51,60)(H,52,61)(H,53,72)(H,54,76)(H,55,75)(H,56,71)(H,57,74)(H,58,73)(H,62,63)(H,64,65)(H,66,67)(H,68,69)/t25-,28+,29+,30+,31+,32+,33+,34+,40+/m1/s1
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KEGG

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n/an/an/an/a 395n/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Displacement of FITC-LDEETGEFL-NH2 from Keap1 Kelch domain (unknown origin) after 30 mins by fluorescence polarization assay

J Med Chem 57: 2736-45 (2014)


Article DOI: 10.1021/jm5000529
BindingDB Entry DOI: 10.7270/Q2X3500X
More data for this
Ligand-Target Pair
Kelch-like ECH-associated protein 1


(Homo sapiens (Human))		BDBM50006931
PNG
(CHEMBL2402207)
Show SMILES COc1ccc(cc1)S(=O)(=O)Nc1ccc(NS(=O)(=O)c2ccc(OC)cc2)c2ccccc12
Show InChI InChI=1S/C24H22N2O6S2/c1-31-17-7-11-19(12-8-17)33(27,28)25-23-15-16-24(22-6-4-3-5-21(22)23)26-34(29,30)20-13-9-18(32-2)10-14-20/h3-16,25-26H,1-2H3
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n/an/an/a 1.69E+3n/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Binding affinity to biotinylated Keap1 DC domain (unknown origin) by biolayer interferometry assay

J Med Chem 57: 2736-45 (2014)


Article DOI: 10.1021/jm5000529
BindingDB Entry DOI: 10.7270/Q2X3500X
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Kelch-like ECH-associated protein 1


(Homo sapiens (Human))		BDBM50006930
PNG
(CHEMBL3237244)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)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)NC(=O)[C@H](CC(C)C)NC(=S)Nc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc12)[C@@H](C)O)C(N)=O |r|
Show InChI InChI=1S/C67H81N11O23S/c1-31(2)23-45(57(68)91)74-62(96)47(25-34-9-7-6-8-10-34)75-58(92)42(17-20-52(83)84)71-51(82)30-69-64(98)56(33(5)79)78-60(94)44(19-22-54(87)88)72-59(93)43(18-21-53(85)86)73-63(97)48(29-55(89)90)76-61(95)46(24-32(3)4)77-66(102)70-35-11-14-39-38(26-35)65(99)101-67(39)40-15-12-36(80)27-49(40)100-50-28-37(81)13-16-41(50)67/h6-16,26-28,31-33,42-48,56,79-81H,17-25,29-30H2,1-5H3,(H2,68,91)(H,69,98)(H,71,82)(H,72,93)(H,73,97)(H,74,96)(H,75,92)(H,76,95)(H,78,94)(H,83,84)(H,85,86)(H,87,88)(H,89,90)(H2,70,77,102)/t33-,42+,43+,44+,45+,46+,47+,48+,56+/m1/s1
PDB
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KEGG

UniProtKB/SwissProt

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PubMed
n/an/an/a 26n/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human Keap1 Kelch domain (321 to 609) expressed in Escherichia coli BL21(DE3)pLysS cells after 30 mins by fluorescenc...

J Med Chem 57: 2736-45 (2014)


Article DOI: 10.1021/jm5000529
BindingDB Entry DOI: 10.7270/Q2X3500X
More data for this
Ligand-Target Pair
Kelch-like ECH-associated protein 1


(Homo sapiens (Human))		BDBM50006932
PNG
(CHEMBL3237245)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(O)=O)c1ccc(N(CC(O)=O)S(=O)(=O)c2ccc(OC)cc2)c2ccccc12
Show InChI InChI=1S/C28H26N2O10S2/c1-39-19-7-11-21(12-8-19)41(35,36)29(17-27(31)32)25-15-16-26(24-6-4-3-5-23(24)25)30(18-28(33)34)42(37,38)22-13-9-20(40-2)10-14-22/h3-16H,17-18H2,1-2H3,(H,31,32)(H,33,34)
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n/an/an/an/a 29n/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Displacement of FITC-LDEETGEFL-NH2 from Keap1 Kelch domain (unknown origin) after 30 mins by fluorescence polarization assay

J Med Chem 57: 2736-45 (2014)


Article DOI: 10.1021/jm5000529
BindingDB Entry DOI: 10.7270/Q2X3500X
More data for this
Ligand-Target Pair
Kelch-like ECH-associated protein 1


(Homo sapiens (Human))		BDBM50006932
PNG
(CHEMBL3237245)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(O)=O)c1ccc(N(CC(O)=O)S(=O)(=O)c2ccc(OC)cc2)c2ccccc12
Show InChI InChI=1S/C28H26N2O10S2/c1-39-19-7-11-21(12-8-19)41(35,36)29(17-27(31)32)25-15-16-26(24-6-4-3-5-23(24)25)30(18-28(33)34)42(37,38)22-13-9-20(40-2)10-14-22/h3-16H,17-18H2,1-2H3,(H,31,32)(H,33,34)
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CHEMBL
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UniChem

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Article
PubMed
n/an/an/a 3.60n/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Binding affinity to biotinylated Keap1 DC domain (unknown origin) by biolayer interferometry assay

J Med Chem 57: 2736-45 (2014)


Article DOI: 10.1021/jm5000529
BindingDB Entry DOI: 10.7270/Q2X3500X
More data for this
Ligand-Target Pair
Kelch-like ECH-associated protein 1


(Homo sapiens (Human))		BDBM50006931
PNG
(CHEMBL2402207)
Show SMILES COc1ccc(cc1)S(=O)(=O)Nc1ccc(NS(=O)(=O)c2ccc(OC)cc2)c2ccccc12
Show InChI InChI=1S/C24H22N2O6S2/c1-31-17-7-11-19(12-8-17)33(27,28)25-23-15-16-24(22-6-4-3-5-21(22)23)26-34(29,30)20-13-9-18(32-2)10-14-20/h3-16,25-26H,1-2H3
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
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antibodypedia
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CHEMBL
PC cid
PC sid
PDB
UniChem

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PDB
Article
PubMed
n/an/an/an/a 1.46E+3n/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Displacement of FITC-LDEETGEFL-NH2 from Keap1 Kelch domain (unknown origin) after 30 mins by fluorescence polarization assay

J Med Chem 57: 2736-45 (2014)


Article DOI: 10.1021/jm5000529
BindingDB Entry DOI: 10.7270/Q2X3500X
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
* indicates data uncertainty>20%