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PubMed code 27690435

Compile data set for download or QSAR
Found 20 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))		BDBM50200466
PNG
(CHEMBL3913014)
Show SMILES CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CSSC[C@H](NC1=O)C(O)=O)NC(C)=O)[C@@H](C)O |r|
Show InChI InChI=1S/C54H79N11O21S2/c1-25(2)18-33-47(78)62-36(21-43(74)75)53(84)65-17-7-8-39(65)51(82)58-32(14-16-42(72)73)46(77)64-44(27(5)66)52(83)55-22-40(69)57-31(13-15-41(70)71)45(76)61-35(20-29-9-11-30(68)12-10-29)49(80)59-34(19-26(3)4)48(79)63-38(54(85)86)24-88-87-23-37(50(81)60-33)56-28(6)67/h9-12,25-27,31-39,44,66,68H,7-8,13-24H2,1-6H3,(H,55,83)(H,56,67)(H,57,69)(H,58,82)(H,59,80)(H,60,81)(H,61,76)(H,62,78)(H,63,79)(H,64,77)(H,70,71)(H,72,73)(H,74,75)(H,85,86)/t27-,31+,32+,33+,34+,35+,36+,37+,38+,39+,44+/m1/s1
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n/an/a 9.5n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of Keap1 Kelch domain (unknown origin) interaction with Nrf2 assessed as displacement of FITC-betaAla-DEETGEF-OH from Keap1 Kelch domain b...

J Med Chem 59: 10837-10858 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00586
BindingDB Entry DOI: 10.7270/Q2377BPQ
More data for this
Ligand-Target Pair
Nuclear factor erythroid 2-related factor 2


(Homo sapiens (Human))		BDBM50200461
PNG
(CHEMBL3946369)
Show SMILES CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC(O)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(C)C)C(O)=O |r|
Show InChI InChI=1S/C49H83N7O16/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-38(58)52-35(29-42(64)65)48(70)56-27-20-21-37(56)46(68)53-34(24-26-41(62)63)45(67)55-43(32(4)57)47(69)50-30-39(59)51-33(23-25-40(60)61)44(66)54-36(49(71)72)28-31(2)3/h31-37,43,57H,5-30H2,1-4H3,(H,50,69)(H,51,59)(H,52,58)(H,53,68)(H,54,66)(H,55,67)(H,60,61)(H,62,63)(H,64,65)(H,71,72)/t32-,33+,34+,35+,36+,37+,43+/m1/s1
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n/an/a 22n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of Keap1/Nrf2 (unknown origin) interaction assessed as displacement of FITC-betaAla-DEETGEF-OH from Keap1 Kelch domain after 1 hr by FITC-...

J Med Chem 59: 10837-10858 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00586
BindingDB Entry DOI: 10.7270/Q2377BPQ
More data for this
Ligand-Target Pair
Kelch-like ECH-associated protein 1


(Homo sapiens (Human))		BDBM50200464
PNG
(CHEMBL3982888)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC(C)=O)[C@@H](C)O)C(O)=O |r|
Show InChI InChI=1S/C48H71N9O19/c1-23(2)18-31(50-26(6)59)43(70)54-33(21-39(66)67)47(74)57-17-7-8-35(57)45(72)52-30(14-16-38(64)65)42(69)56-40(25(5)58)46(73)49-22-36(61)51-29(13-15-37(62)63)41(68)53-32(20-27-9-11-28(60)12-10-27)44(71)55-34(48(75)76)19-24(3)4/h9-12,23-25,29-35,40,58,60H,7-8,13-22H2,1-6H3,(H,49,73)(H,50,59)(H,51,61)(H,52,72)(H,53,68)(H,54,70)(H,55,71)(H,56,69)(H,62,63)(H,64,65)(H,66,67)(H,75,76)/t25-,29+,30+,31+,32+,33+,34+,35+,40+/m1/s1
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n/an/a 30n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of Keap1 Kelch domain (unknown origin) interaction with Nrf2 assessed as displacement of FITC-betaAla-DEETGEF-OH from Keap1 Kelch domain b...

J Med Chem 59: 10837-10858 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00586
BindingDB Entry DOI: 10.7270/Q2377BPQ
More data for this
Ligand-Target Pair
Kelch-like ECH-associated protein 1


(Homo sapiens (Human))		BDBM50200470
PNG
(CHEMBL3965115)
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]1CCCN1C(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC(C)=O)[C@@H](C)O)C(O)=O |r|
Show InChI InChI=1S/C48H71N9O18/c1-24(2)19-31(50-27(6)59)43(69)54-33(22-39(65)66)47(73)57-18-10-13-35(57)45(71)52-30(15-17-38(63)64)42(68)56-40(26(5)58)46(72)49-23-36(60)51-29(14-16-37(61)62)41(67)53-32(21-28-11-8-7-9-12-28)44(70)55-34(48(74)75)20-25(3)4/h7-9,11-12,24-26,29-35,40,58H,10,13-23H2,1-6H3,(H,49,72)(H,50,59)(H,51,60)(H,52,71)(H,53,67)(H,54,69)(H,55,70)(H,56,68)(H,61,62)(H,63,64)(H,65,66)(H,74,75)/t26-,29+,30+,31+,32+,33+,34+,35+,40+/m1/s1
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n/an/a 43n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human Keap1 Kelch domain (321 to 609 residues) expressed in Escherichia coli BL21(DE3)pLysS by SPR-based solution com...

J Med Chem 59: 10837-10858 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00586
BindingDB Entry DOI: 10.7270/Q2377BPQ
More data for this
Ligand-Target Pair
Kelch-like ECH-associated protein 1


(Homo sapiens (Human))		BDBM50200462
PNG
(CHEMBL3928693)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(O)=O)NC(C)=O)[C@@H](C)O)C(O)=O |r|
Show InChI InChI=1S/C33H51N7O16/c1-15(2)12-21(33(55)56)38-28(50)18(7-9-24(44)45)36-23(43)14-34-31(53)27(16(3)41)39-29(51)19(8-10-25(46)47)37-30(52)22-6-5-11-40(22)32(54)20(13-26(48)49)35-17(4)42/h15-16,18-22,27,41H,5-14H2,1-4H3,(H,34,53)(H,35,42)(H,36,43)(H,37,52)(H,38,50)(H,39,51)(H,44,45)(H,46,47)(H,48,49)(H,55,56)/t16-,18+,19+,20+,21+,22+,27+/m1/s1
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n/an/a 115n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human N-terminal His6-tagged Keap1 Kelch domain (321 to 609 residues) expressed in Escherichia coli interaction with Nrf2 a...

J Med Chem 59: 10837-10858 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00586
BindingDB Entry DOI: 10.7270/Q2377BPQ
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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n/an/a 194n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human Keap1 Kelch domain (321 to 609 residues) expressed in Escherichia coli BL21(DE3)pLysS interaction with Nrf2 assessed ...

J Med Chem 59: 10837-10858 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00586
BindingDB Entry DOI: 10.7270/Q2377BPQ
More data for this
Ligand-Target Pair
Kelch-like ECH-associated protein 1


(Homo sapiens (Human))		BDBM50200473
PNG
(CHEMBL3908796)
Show SMILES C[C@@H](O)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(O)=O)NC(C)=O)C(=O)NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(O)=O |r|
Show InChI InChI=1S/C36H49N7O16/c1-18(44)30(34(56)37-17-26(46)39-21(10-12-27(47)48)31(53)41-24(36(58)59)15-20-7-4-3-5-8-20)42-32(54)22(11-13-28(49)50)40-33(55)25-9-6-14-43(25)35(57)23(16-29(51)52)38-19(2)45/h3-5,7-8,18,21-25,30,44H,6,9-17H2,1-2H3,(H,37,56)(H,38,45)(H,39,46)(H,40,55)(H,41,53)(H,42,54)(H,47,48)(H,49,50)(H,51,52)(H,58,59)/t18-,21+,22+,23+,24+,25+,30+/m1/s1
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n/an/a 248n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human N-terminal His6-tagged Keap1 Kelch domain (321 to 609 residues) expressed in Escherichia coli interaction with Nrf2 a...

J Med Chem 59: 10837-10858 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00586
BindingDB Entry DOI: 10.7270/Q2377BPQ
More data for this
Ligand-Target Pair
Nuclear factor erythroid 2-related factor 2


(Homo sapiens (Human))		BDBM50200474
PNG
(CHEMBL3965182)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(O)=O)NC(C)=O)[C@@H](C)O)C(N)=O |r|
Show InChI InChI=1S/C33H52N8O15/c1-15(2)12-20(28(34)51)39-29(52)18(7-9-24(45)46)37-23(44)14-35-32(55)27(16(3)42)40-30(53)19(8-10-25(47)48)38-31(54)22-6-5-11-41(22)33(56)21(13-26(49)50)36-17(4)43/h15-16,18-22,27,42H,5-14H2,1-4H3,(H2,34,51)(H,35,55)(H,36,43)(H,37,44)(H,38,54)(H,39,52)(H,40,53)(H,45,46)(H,47,48)(H,49,50)/t16-,18+,19+,20+,21+,22+,27+/m1/s1
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n/an/a 634n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of Keap1/Nrf2 (unknown origin) interaction assessed as displacement of FITC-betaAla-DEETGEF-OH from Keap1 Kelch domain after 1 hr by FITC-...

J Med Chem 59: 10837-10858 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00586
BindingDB Entry DOI: 10.7270/Q2377BPQ
More data for this
Ligand-Target Pair
Kelch-like ECH-associated protein 1


(Homo sapiens (Human))		BDBM50200471
PNG
(CHEMBL3970907)
Show SMILES C[C@@H](O)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](C)NC(=O)[C@H](CC(O)=O)NC(C)=O)C(=O)NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(O)=O |r|
Show InChI InChI=1S/C34H47N7O16/c1-16(36-32(54)22(14-27(49)50)37-18(3)43)29(51)39-21(10-12-26(47)48)31(53)41-28(17(2)42)33(55)35-15-24(44)38-20(9-11-25(45)46)30(52)40-23(34(56)57)13-19-7-5-4-6-8-19/h4-8,16-17,20-23,28,42H,9-15H2,1-3H3,(H,35,55)(H,36,54)(H,37,43)(H,38,44)(H,39,51)(H,40,52)(H,41,53)(H,45,46)(H,47,48)(H,49,50)(H,56,57)/t16-,17+,20-,21-,22-,23-,28-/m0/s1
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n/an/a 730n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human N-terminal His6-tagged Keap1 Kelch domain (321 to 609 residues) expressed in Escherichia coli interaction with Nrf2 a...

J Med Chem 59: 10837-10858 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00586
BindingDB Entry DOI: 10.7270/Q2377BPQ
More data for this
Ligand-Target Pair
Kelch-like ECH-associated protein 1


(Homo sapiens (Human))		BDBM50200460
PNG
(CHEMBL3890847)
Show SMILES Cc1cccc2[C@@H](CN3Cc4ccccc4C3=O)N(CCc12)C(=O)[C@@H]1CCCC[C@@H]1C(O)=O |r|
Show InChI InChI=1S/C27H30N2O4/c1-17-7-6-12-21-19(17)13-14-29(26(31)22-10-4-5-11-23(22)27(32)33)24(21)16-28-15-18-8-2-3-9-20(18)25(28)30/h2-3,6-9,12,22-24H,4-5,10-11,13-16H2,1H3,(H,32,33)/t22-,23+,24-/m1/s1
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n/an/a 750n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human Keap1 Kelch domain (321 to 609 residues) expressed in Escherichia coli BL21(DE3)pLysS/Nrf2-ETGE peptide interaction a...

J Med Chem 59: 10837-10858 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00586
BindingDB Entry DOI: 10.7270/Q2377BPQ
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Nuclear factor erythroid 2-related factor 2


(Homo sapiens (Human))		BDBM50200468
PNG
(CHEMBL3919787)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(C)=O)[C@@H](C)O)C(O)=O |r|
Show InChI InChI=1S/C33H52N8O15/c1-15(2)12-21(33(55)56)39-28(50)18(7-9-25(46)47)37-24(45)14-35-31(53)27(16(3)42)40-29(51)19(8-10-26(48)49)38-30(52)22-6-5-11-41(22)32(54)20(13-23(34)44)36-17(4)43/h15-16,18-22,27,42H,5-14H2,1-4H3,(H2,34,44)(H,35,53)(H,36,43)(H,37,45)(H,38,52)(H,39,50)(H,40,51)(H,46,47)(H,48,49)(H,55,56)/t16-,18+,19+,20+,21+,22+,27+/m1/s1
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n/an/a 875n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of Keap1/Nrf2 (unknown origin) interaction assessed as displacement of FITC-betaAla-DEETGEF-OH from Keap1 Kelch domain after 1 hr by FITC-...

J Med Chem 59: 10837-10858 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00586
BindingDB Entry DOI: 10.7270/Q2377BPQ
More data for this
Ligand-Target Pair
Kelch-like ECH-associated protein 1


(Homo sapiens (Human))		BDBM50200465
PNG
(CHEMBL3975863)
Show SMILES CC(C)C[C@H](N)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(N)=O |r|
Show InChI InChI=1S/C46H70N10O18/c1-22(2)17-26(47)40(68)54-32(20-37(65)66)45(73)52-28(12-15-35(61)62)42(70)51-29(13-16-36(63)64)43(71)56-38(24(5)57)46(74)49-21-33(58)50-27(11-14-34(59)60)41(69)55-31(19-25-9-7-6-8-10-25)44(72)53-30(39(48)67)18-23(3)4/h6-10,22-24,26-32,38,57H,11-21,47H2,1-5H3,(H2,48,67)(H,49,74)(H,50,58)(H,51,70)(H,52,73)(H,53,72)(H,54,68)(H,55,69)(H,56,71)(H,59,60)(H,61,62)(H,63,64)(H,65,66)/t24-,26+,27+,28+,29+,30+,31+,32+,38+/m1/s1
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n/an/a 3.57E+3n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human Keap1 Kelch domain (321 to 609 residues) expressed in Escherichia coli BL21(DE3)pLysS interaction with Nrf2 assessed ...

J Med Chem 59: 10837-10858 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00586
BindingDB Entry DOI: 10.7270/Q2377BPQ
More data for this
Ligand-Target Pair
Kelch-like ECH-associated protein 1


(Homo sapiens (Human))		BDBM50200463
PNG
(CHEMBL3967367)
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(C)=O)[C@@H](C)O)C(O)=O |r|
Show InChI InChI=1S/C42H60N8O19/c1-20(2)16-29(42(68)69)49-39(65)27(17-23-8-6-5-7-9-23)48-36(62)24(10-13-31(54)55)45-30(53)19-43-41(67)35(21(3)51)50-38(64)26(12-15-33(58)59)46-37(63)25(11-14-32(56)57)47-40(66)28(18-34(60)61)44-22(4)52/h5-9,20-21,24-29,35,51H,10-19H2,1-4H3,(H,43,67)(H,44,52)(H,45,53)(H,46,63)(H,47,66)(H,48,62)(H,49,65)(H,50,64)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,68,69)/t21-,24+,25+,26+,27+,28+,29+,35+/m1/s1
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n/an/a 5.39E+3n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human N-terminal His6-tagged Keap1 Kelch domain (321 to 609 residues) expressed in Escherichia coli interaction with Nrf2 a...

J Med Chem 59: 10837-10858 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00586
BindingDB Entry DOI: 10.7270/Q2377BPQ
More data for this
Ligand-Target Pair
Kelch-like ECH-associated protein 1


(Mus musculus)		BDBM50200467
PNG
(CHEMBL3899754)
Show SMILES Cc1cc(C)c(C)c(c1C)S(=O)(=O)Nc1ccc(N2CC[C@@H](C2)C(O)=O)c2ccccc12 |r|
Show InChI InChI=1S/C25H28N2O4S/c1-15-13-16(2)18(4)24(17(15)3)32(30,31)26-22-9-10-23(21-8-6-5-7-20(21)22)27-12-11-19(14-27)25(28)29/h5-10,13,19,26H,11-12,14H2,1-4H3,(H,28,29)/t19-/m0/s1
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n/an/an/a 6.00E+3n/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Binding affinity to mouse Keap1 Kelch domain expressed in Escherichia coli BL21 by VP-ITC assay

J Med Chem 59: 10837-10858 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00586
BindingDB Entry DOI: 10.7270/Q2377BPQ
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
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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n/an/an/a 21n/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human Keap1 Kelch domain (321 to 609 residues) expressed in Escherichia coli BL21(DE3)pLysS by SPR-based solution com...

J Med Chem 59: 10837-10858 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00586
BindingDB Entry DOI: 10.7270/Q2377BPQ
More data for this
Ligand-Target Pair
Kelch-like ECH-associated protein 1


(Homo sapiens (Human))		BDBM50200464
PNG
(CHEMBL3982888)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC(C)=O)[C@@H](C)O)C(O)=O |r|
Show InChI InChI=1S/C48H71N9O19/c1-23(2)18-31(50-26(6)59)43(70)54-33(21-39(66)67)47(74)57-17-7-8-35(57)45(72)52-30(14-16-38(64)65)42(69)56-40(25(5)58)46(73)49-22-36(61)51-29(13-15-37(62)63)41(68)53-32(20-27-9-11-28(60)12-10-27)44(71)55-34(48(75)76)19-24(3)4/h9-12,23-25,29-35,40,58,60H,7-8,13-22H2,1-6H3,(H,49,73)(H,50,59)(H,51,61)(H,52,72)(H,53,68)(H,54,70)(H,55,71)(H,56,69)(H,62,63)(H,64,65)(H,66,67)(H,75,76)/t25-,29+,30+,31+,32+,33+,34+,35+,40+/m1/s1
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n/an/an/a 47n/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Binding affinity to Keap1 (unknown origin) Kelch domain by ITC assay

J Med Chem 59: 10837-10858 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00586
BindingDB Entry DOI: 10.7270/Q2377BPQ
More data for this
Ligand-Target Pair
Kelch-like ECH-associated protein 1


(Homo sapiens (Human))		BDBM50200472
PNG
(CHEMBL3966742)
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(=O)c1ccc(cc1C1c2ccc(O)cc2Oc2cc(O)ccc12)N=C=S)[C@@H](C)O)C(N)=O |r|
Show InChI InChI=1S/C67H81N11O22S/c1-32(2)23-46(59(68)91)74-65(97)48(25-35-9-7-6-8-10-35)76-61(93)43(17-20-53(83)84)71-52(82)30-69-67(99)58(34(5)79)78-63(95)45(19-22-55(87)88)72-62(94)44(18-21-54(85)86)73-66(98)49(29-56(89)90)77-64(96)47(24-33(3)4)75-60(92)39-14-11-36(70-31-101)26-42(39)57-40-15-12-37(80)27-50(40)100-51-28-38(81)13-16-41(51)57/h6-16,26-28,32-34,43-49,57-58,79-81H,17-25,29-30H2,1-5H3,(H2,68,91)(H,69,99)(H,71,82)(H,72,94)(H,73,98)(H,74,97)(H,75,92)(H,76,93)(H,77,96)(H,78,95)(H,83,84)(H,85,86)(H,87,88)(H,89,90)/t34-,43+,44+,45+,46+,47+,48+,49+,58+/m1/s1
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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 residues) expressed in Escherichia coli BL21(DE3)pLysS by fluorescence polarizat...

J Med Chem 59: 10837-10858 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00586
BindingDB Entry DOI: 10.7270/Q2377BPQ
More data for this
Ligand-Target Pair
Kelch-like ECH-associated protein 1


(Homo sapiens (Human))		BDBM50200465
PNG
(CHEMBL3975863)
Show SMILES CC(C)C[C@H](N)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(N)=O |r|
Show InChI InChI=1S/C46H70N10O18/c1-22(2)17-26(47)40(68)54-32(20-37(65)66)45(73)52-28(12-15-35(61)62)42(70)51-29(13-16-36(63)64)43(71)56-38(24(5)57)46(74)49-21-33(58)50-27(11-14-34(59)60)41(69)55-31(19-25-9-7-6-8-10-25)44(72)53-30(39(48)67)18-23(3)4/h6-10,22-24,26-32,38,57H,11-21,47H2,1-5H3,(H2,48,67)(H,49,74)(H,50,58)(H,51,70)(H,52,73)(H,53,72)(H,54,68)(H,55,69)(H,56,71)(H,59,60)(H,61,62)(H,63,64)(H,65,66)/t24-,26+,27+,28+,29+,30+,31+,32+,38+/m1/s1
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n/an/an/a 355n/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human Keap1 Kelch domain (321 to 609 residues) expressed in Escherichia coli BL21(DE3)pLysS by SPR-based solution com...

J Med Chem 59: 10837-10858 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00586
BindingDB Entry DOI: 10.7270/Q2377BPQ
More data for this
Ligand-Target Pair
Kelch-like ECH-associated protein 1


(Homo sapiens (Human))		BDBM50200466
PNG
(CHEMBL3913014)
Show SMILES CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CSSC[C@H](NC1=O)C(O)=O)NC(C)=O)[C@@H](C)O |r|
Show InChI InChI=1S/C54H79N11O21S2/c1-25(2)18-33-47(78)62-36(21-43(74)75)53(84)65-17-7-8-39(65)51(82)58-32(14-16-42(72)73)46(77)64-44(27(5)66)52(83)55-22-40(69)57-31(13-15-41(70)71)45(76)61-35(20-29-9-11-30(68)12-10-29)49(80)59-34(19-26(3)4)48(79)63-38(54(85)86)24-88-87-23-37(50(81)60-33)56-28(6)67/h9-12,25-27,31-39,44,66,68H,7-8,13-24H2,1-6H3,(H,55,83)(H,56,67)(H,57,69)(H,58,82)(H,59,80)(H,60,81)(H,61,76)(H,62,78)(H,63,79)(H,64,77)(H,70,71)(H,72,73)(H,74,75)(H,85,86)/t27-,31+,32+,33+,34+,35+,36+,37+,38+,39+,44+/m1/s1
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n/an/an/a 10n/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Binding affinity to Keap1 (unknown origin) Kelch domain by ITC assay

J Med Chem 59: 10837-10858 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00586
BindingDB Entry DOI: 10.7270/Q2377BPQ
More data for this
Ligand-Target Pair
Kelch-like ECH-associated protein 1


(Homo sapiens (Human))		BDBM50200469
PNG
(CHEMBL3946551)
Show SMILES C[C@@H](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)CCNC(=O)c1ccc(cc1C1c2ccc(O)cc2Oc2cc(O)ccc12)N=C=S)C(=O)NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(O)=O |r|
Show InChI InChI=1S/C58H63N9O22S/c1-28(68)51(57(86)60-26-45(72)62-37(13-16-46(73)74)53(82)66-41(58(87)88)21-29-5-3-2-4-6-29)67-55(84)39(15-18-48(77)78)64-54(83)38(14-17-47(75)76)65-56(85)40(25-49(79)80)63-44(71)19-20-59-52(81)33-10-7-30(61-27-90)22-36(33)50-34-11-8-31(69)23-42(34)89-43-24-32(70)9-12-35(43)50/h2-12,22-24,28,37-41,50-51,68-70H,13-21,25-26H2,1H3,(H,59,81)(H,60,86)(H,62,72)(H,63,71)(H,64,83)(H,65,85)(H,66,82)(H,67,84)(H,73,74)(H,75,76)(H,77,78)(H,79,80)(H,87,88)/t28-,37+,38+,39+,40+,41+,51+/m1/s1
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n/an/an/a 96n/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Binding affinity to His-tagged Keap1 (unknown origin) Kelch domain expressed in Escherichia coli BL21(DE3) pLysS by ITC assay

J Med Chem 59: 10837-10858 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00586
BindingDB Entry DOI: 10.7270/Q2377BPQ
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%