Found 238 hits of kd data for polymerid = 50006553 Target/Host
(Institution) | Ligand | Target/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 | pH | Temp
°C |
|---|
Kelch-like ECH-associated protein 1
(Homo sapiens (Human)) | BDBM50539553
(CHEMBL4644995)Show SMILES CCn1nnc2c(C)c(ccc12)[C@@H]([C@H](C)C(O)=O)c1ccc2CCN(Cc2c1)C(=O)c1c(C)c(C)cc(C)c1C |r| Show InChI InChI=1S/C33H38N4O3/c1-8-37-28-12-11-27(22(6)31(28)34-35-37)30(23(7)33(39)40)25-10-9-24-13-14-36(17-26(24)16-25)32(38)29-20(4)18(2)15-19(3)21(29)5/h9-12,15-16,23,30H,8,13-14,17H2,1-7H3,(H,39,40)/t23-,30-/m0/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | n/a | 0.0700 | n/a | n/a | n/a | n/a | n/a |
Biogen
Curated by ChEMBL
| Assay Description
Binding affinity to Keap1 (unknown origin) by SPR assay |
Bioorg Med Chem Lett 30: (2020)
Article DOI: 10.1016/j.bmcl.2019.126852
BindingDB Entry DOI: 10.7270/Q21Z47ZJ |
More data for this
Ligand-Target Pair | |
Kelch-like ECH-associated protein 1
(Homo sapiens (Human)) | BDBM50539550
(CHEMBL4643134)Show SMILES CCn1nnc2c(C)c(ccc12)[C@@H](CC(O)=O)c1ccc2CCN(Cc2c1)C(=O)c1c(C)c(C)cc(C)c1C |r| Show InChI InChI=1S/C32H36N4O3/c1-7-36-28-11-10-26(22(6)31(28)33-34-36)27(16-29(37)38)24-9-8-23-12-13-35(17-25(23)15-24)32(39)30-20(4)18(2)14-19(3)21(30)5/h8-11,14-15,27H,7,12-13,16-17H2,1-6H3,(H,37,38)/t27-/m0/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | n/a | 0.700 | n/a | n/a | n/a | n/a | n/a |
Biogen
Curated by ChEMBL
| Assay Description
Binding affinity to Keap1 (unknown origin) by SPR assay |
Bioorg Med Chem Lett 30: (2020)
Article DOI: 10.1016/j.bmcl.2019.126852
BindingDB Entry DOI: 10.7270/Q21Z47ZJ |
More data for this
Ligand-Target Pair | |
Kelch-like ECH-associated protein 1
(Homo sapiens (Human)) | BDBM50539550
(CHEMBL4643134)Show SMILES CCn1nnc2c(C)c(ccc12)[C@@H](CC(O)=O)c1ccc2CCN(Cc2c1)C(=O)c1c(C)c(C)cc(C)c1C |r| Show InChI InChI=1S/C32H36N4O3/c1-7-36-28-11-10-26(22(6)31(28)33-34-36)27(16-29(37)38)24-9-8-23-12-13-35(17-25(23)15-24)32(39)30-20(4)18(2)14-19(3)21(30)5/h8-11,14-15,27H,7,12-13,16-17H2,1-6H3,(H,37,38)/t27-/m0/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | n/a | 0.700 | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.2c00830
BindingDB Entry DOI: 10.7270/Q2NV9PCR |
More data for this
Ligand-Target Pair | |
Kelch-like ECH-associated protein 1
(Homo sapiens (Human)) | BDBM50539551
(CHEMBL4633657)Show SMILES CC[C@@H]([C@@H](c1ccc2CCN(Cc2c1)C(=O)c1c(C)c(C)cc(C)c1C)c1ccc2n(CC)nnc2c1C)C(O)=O |r| Show InChI InChI=1S/C34H40N4O3/c1-8-27(34(40)41)31(28-12-13-29-32(23(28)7)35-36-38(29)9-2)25-11-10-24-14-15-37(18-26(24)17-25)33(39)30-21(5)19(3)16-20(4)22(30)6/h10-13,16-17,27,31H,8-9,14-15,18H2,1-7H3,(H,40,41)/t27-,31+/m0/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | n/a | 0.880 | n/a | n/a | n/a | n/a | n/a |
Biogen
Curated by ChEMBL
| Assay Description
Binding affinity to Keap1 (unknown origin) by SPR assay |
Bioorg Med Chem Lett 30: (2020)
Article DOI: 10.1016/j.bmcl.2019.126852
BindingDB Entry DOI: 10.7270/Q21Z47ZJ |
More data for this
Ligand-Target Pair | |
Kelch-like ECH-associated protein 1
(Homo sapiens (Human)) | BDBM50180850
(CHEMBL3819587)Show SMILES COc1cc(cc2nnn(C)c12)[C@@H](CC(O)=O)c1ccc(C)c(CN2C[C@@H](C)Oc3ccccc3S2(=O)=O)c1 |r| Show InChI InChI=1S/C28H30N4O6S/c1-17-9-10-19(22(14-27(33)34)20-12-23-28(25(13-20)37-4)31(3)30-29-23)11-21(17)16-32-15-18(2)38-24-7-5-6-8-26(24)39(32,35)36/h5-13,18,22H,14-16H2,1-4H3,(H,33,34)/t18-,22+/m1/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
CHEMBL
MCE
PC cid
PC sid
PDB
UniChem
Similars
| PDB
Article
PubMed
| n/a | n/a | n/a | 1.30 | n/a | n/a | n/a | n/a | n/a |
Astex Pharmaceuticals
Curated by ChEMBL
| Assay Description
Binding affinity to human recombinant N-terminal His6 and Avi-tagged KEAP1 (321 to 609 residues) expressed in baculovirus infected sf9 cells by isoth... |
J Med Chem 59: 3991-4006 (2016)
Article DOI: 10.1021/acs.jmedchem.6b00228
BindingDB Entry DOI: 10.7270/Q25T3NDT |
More data for this
Ligand-Target Pair | 
3D Structure (crystal) |
Kelch-like ECH-associated protein 1
(Homo sapiens (Human)) | BDBM50180850
(CHEMBL3819587)Show SMILES COc1cc(cc2nnn(C)c12)[C@@H](CC(O)=O)c1ccc(C)c(CN2C[C@@H](C)Oc3ccccc3S2(=O)=O)c1 |r| Show InChI InChI=1S/C28H30N4O6S/c1-17-9-10-19(22(14-27(33)34)20-12-23-28(25(13-20)37-4)31(3)30-29-23)11-21(17)16-32-15-18(2)38-24-7-5-6-8-26(24)39(32,35)36/h5-13,18,22H,14-16H2,1-4H3,(H,33,34)/t18-,22+/m1/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
CHEMBL
MCE
PC cid
PC sid
PDB
UniChem
Similars
| PDB
Article
PubMed
| n/a | n/a | n/a | 1.40 | n/a | n/a | n/a | n/a | n/a |
University of Copenhagen
Curated by ChEMBL
| Assay Description
Binding affinity to recombinant human KEAP1 Kelch domain (321 to 609 residues) expressed in Escherichia coli BL21 (DE3) by surface plasmon resonance ... |
J Med Chem 62: 8028-8052 (2019)
Article DOI: 10.1021/acs.jmedchem.9b00723
BindingDB Entry DOI: 10.7270/Q20R9SSF |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Kelch-like ECH-associated protein 1
(Homo sapiens (Human)) | BDBM50180850
(CHEMBL3819587)Show SMILES COc1cc(cc2nnn(C)c12)[C@@H](CC(O)=O)c1ccc(C)c(CN2C[C@@H](C)Oc3ccccc3S2(=O)=O)c1 |r| Show InChI InChI=1S/C28H30N4O6S/c1-17-9-10-19(22(14-27(33)34)20-12-23-28(25(13-20)37-4)31(3)30-29-23)11-21(17)16-32-15-18(2)38-24-7-5-6-8-26(24)39(32,35)36/h5-13,18,22H,14-16H2,1-4H3,(H,33,34)/t18-,22+/m1/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
CHEMBL
MCE
PC cid
PC sid
PDB
UniChem
Similars
| PDB
Article
PubMed
| n/a | n/a | n/a | 1.60 | n/a | n/a | n/a | n/a | n/a |
University of Copenhagen
Curated by ChEMBL
| Assay Description
Binding affinity to recombinant human KEAP1 Kelch domain (321 to 609 residues) expressed in Escherichia coli BL21 (DE3) assessed as dissociation rate... |
J Med Chem 62: 8028-8052 (2019)
Article DOI: 10.1021/acs.jmedchem.9b00723
BindingDB Entry DOI: 10.7270/Q20R9SSF |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Kelch-like ECH-associated protein 1
(Homo sapiens (Human)) | BDBM50539552
(CHEMBL4634531)Show SMILES CCn1nnc2c(C)c(ccc12)[C@@H]([C@@H](C)C(O)=O)c1ccc2CCN(Cc2c1)C(=O)c1c(C)c(C)cc(C)c1C |r| Show InChI InChI=1S/C33H38N4O3/c1-8-37-28-12-11-27(22(6)31(28)34-35-37)30(23(7)33(39)40)25-10-9-24-13-14-36(17-26(24)16-25)32(38)29-20(4)18(2)15-19(3)21(29)5/h9-12,15-16,23,30H,8,13-14,17H2,1-7H3,(H,39,40)/t23-,30+/m1/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | n/a | 1.90 | n/a | n/a | n/a | n/a | n/a |
Biogen
Curated by ChEMBL
| Assay Description
Binding affinity to Keap1 (unknown origin) by SPR assay |
Bioorg Med Chem Lett 30: (2020)
Article DOI: 10.1016/j.bmcl.2019.126852
BindingDB Entry DOI: 10.7270/Q21Z47ZJ |
More data for this
Ligand-Target Pair | |
Kelch-like ECH-associated protein 1
(Homo sapiens (Human)) | BDBM50519234
(CHEMBL4440989)Show SMILES CCCCC1CCCN1C(=O)[C@@H]1CCC[C@@H](C1)c1cccc(c1)-n1ncc(C(O)=O)c1C1CC1 |r| Show InChI InChI=1S/C28H37N3O3/c1-2-3-10-23-12-6-15-30(23)27(32)22-9-4-7-20(16-22)21-8-5-11-24(17-21)31-26(19-13-14-19)25(18-29-31)28(33)34/h5,8,11,17-20,22-23H,2-4,6-7,9-10,12-16H2,1H3,(H,33,34)/t20-,22+,23?/m0/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | n/a | 2.30 | n/a | n/a | n/a | n/a | n/a |
University of Copenhagen
Curated by ChEMBL
| Assay Description
Binding affinity to recombinant human KEAP1 Kelch domain (321 to 609 residues) expressed in Escherichia coli BL21 (DE3) assessed as dissociation rate... |
J Med Chem 62: 8028-8052 (2019)
Article DOI: 10.1021/acs.jmedchem.9b00723
BindingDB Entry DOI: 10.7270/Q20R9SSF |
More data for this
Ligand-Target Pair | |
Kelch-like ECH-associated protein 1
(Homo sapiens (Human)) | BDBM50539562
(CHEMBL4642419)Show SMILES CCn1nnc2c(C)c(ccc12)[C@@H](CC(O)=O)c1ccc2CCN(Cc2c1)C(=O)c1ccccc1 |r| Show InChI InChI=1S/C28H28N4O3/c1-3-32-25-12-11-23(18(2)27(25)29-30-32)24(16-26(33)34)21-10-9-19-13-14-31(17-22(19)15-21)28(35)20-7-5-4-6-8-20/h4-12,15,24H,3,13-14,16-17H2,1-2H3,(H,33,34)/t24-/m0/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
PDB
UniChem
| PDB
Article
PubMed
| n/a | n/a | n/a | 2.70 | n/a | n/a | n/a | n/a | n/a |
Biogen
Curated by ChEMBL
| Assay Description
Binding affinity to Keap1 (unknown origin) by SPR assay |
Bioorg Med Chem Lett 30: (2020)
Article DOI: 10.1016/j.bmcl.2019.126852
BindingDB Entry DOI: 10.7270/Q21Z47ZJ |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Kelch-like ECH-associated protein 1
(Homo sapiens (Human)) | BDBM50006932
(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) | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
CHEMBL
MCE
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | 3.60 | n/a | n/a | n/a | n/a | n/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)) | BDBM50262955
(CHEMBL4077198)Show SMILES CCOc1ccc(cc1)S(=O)(=O)Nc1cc2c(C(=O)NO)c(C)n(c2c2ccccc12)S(=O)(=O)c1ccc(OCC)cc1 Show InChI InChI=1S/C30H29N3O8S2/c1-4-40-20-10-14-22(15-11-20)42(36,37)32-27-18-26-28(30(34)31-35)19(3)33(29(26)25-9-7-6-8-24(25)27)43(38,39)23-16-12-21(13-17-23)41-5-2/h6-18,32,35H,4-5H2,1-3H3,(H,31,34) | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | 4.40 | n/a | n/a | n/a | n/a | n/a |
University of Copenhagen
Curated by ChEMBL
| Assay Description
Binding affinity to recombinant human KEAP1 Kelch domain (321 to 609 residues) expressed in Escherichia coli BL21 (DE3) assessed as dissociation rate... |
J Med Chem 62: 8028-8052 (2019)
Article DOI: 10.1021/acs.jmedchem.9b00723
BindingDB Entry DOI: 10.7270/Q20R9SSF |
More data for this
Ligand-Target Pair | |
Kelch-like ECH-associated protein 1
(Homo sapiens (Human)) | BDBM50283797
(CHEMBL4169002)Show SMILES [H][C@@]12CCCN1C(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CC(C)C)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)NC2=O)[C@@H](C)O |r| Show InChI InChI=1S/C53H78N12O19/c1-26(2)20-33-45(76)55-24-39(68)57-30(13-16-38(54)67)46(77)61-34(21-27(3)4)49(80)63-36(23-43(74)75)53(84)65-19-9-12-37(65)51(82)59-32(15-18-42(72)73)48(79)64-44(28(5)66)52(83)56-25-40(69)58-31(14-17-41(70)71)47(78)62-35(50(81)60-33)22-29-10-7-6-8-11-29/h6-8,10-11,26-28,30-37,44,66H,9,12-25H2,1-5H3,(H2,54,67)(H,55,76)(H,56,83)(H,57,68)(H,58,69)(H,59,82)(H,60,81)(H,61,77)(H,62,78)(H,63,80)(H,64,79)(H,70,71)(H,72,73)(H,74,75)/t28-,30+,31+,32+,33+,34+,35+,36+,37+,44+/m1/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | 6.20 | n/a | n/a | n/a | n/a | n/a |
China Pharmaceutical University
Curated by ChEMBL
| Assay Description
Binding affinity to human biotin-labeled Keap1 Kelch domain (322 to 609 residues) expressed in Escherichia coli (DE3) by biolayer interferometry |
Eur J Med Chem 143: 1578-1589 (2018)
Article DOI: 10.1016/j.ejmech.2017.10.052
BindingDB Entry DOI: 10.7270/Q2PK0JNT |
More data for this
Ligand-Target Pair | |
Kelch-like ECH-associated protein 1
(Homo sapiens (Human)) | BDBM50200466
(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 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | n/a | 10 | n/a | n/a | n/a | n/a | n/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)) | BDBM50539569
(CHEMBL4635041)Show SMILES CCn1nnc2c(C)c(ccc12)[C@@H](CC(O)=O)c1cc(C)c2CCN(Cc2c1)C(=O)c1ccccc1 |r| Show InChI InChI=1S/C29H30N4O3/c1-4-33-26-11-10-24(19(3)28(26)30-31-33)25(16-27(34)35)21-14-18(2)23-12-13-32(17-22(23)15-21)29(36)20-8-6-5-7-9-20/h5-11,14-15,25H,4,12-13,16-17H2,1-3H3,(H,34,35)/t25-/m0/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
PDB
UniChem
| PDB
Article
PubMed
| n/a | n/a | n/a | 14 | n/a | n/a | n/a | n/a | n/a |
Biogen
Curated by ChEMBL
| Assay Description
Binding affinity to Keap1 (unknown origin) by SPR assay |
Bioorg Med Chem Lett 30: (2020)
Article DOI: 10.1016/j.bmcl.2019.126852
BindingDB Entry DOI: 10.7270/Q21Z47ZJ |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Kelch-like ECH-associated protein 1
(Homo sapiens (Human)) | BDBM50006930
(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
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
MCE
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | 16 | n/a | n/a | n/a | n/a | n/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)) | BDBM50283797
(CHEMBL4169002)Show SMILES [H][C@@]12CCCN1C(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CC(C)C)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)NC2=O)[C@@H](C)O |r| Show InChI InChI=1S/C53H78N12O19/c1-26(2)20-33-45(76)55-24-39(68)57-30(13-16-38(54)67)46(77)61-34(21-27(3)4)49(80)63-36(23-43(74)75)53(84)65-19-9-12-37(65)51(82)59-32(15-18-42(72)73)48(79)64-44(28(5)66)52(83)56-25-40(69)58-31(14-17-41(70)71)47(78)62-35(50(81)60-33)22-29-10-7-6-8-11-29/h6-8,10-11,26-28,30-37,44,66H,9,12-25H2,1-5H3,(H2,54,67)(H,55,76)(H,56,83)(H,57,68)(H,58,69)(H,59,82)(H,60,81)(H,61,77)(H,62,78)(H,63,80)(H,64,79)(H,70,71)(H,72,73)(H,74,75)/t28-,30+,31+,32+,33+,34+,35+,36+,37+,44+/m1/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | 18 | n/a | n/a | n/a | n/a | n/a |
China Pharmaceutical University
Curated by ChEMBL
| Assay Description
Binding affinity to human Keap1 Kelch domain (322 to 609 residues) expressed in Escherichia coli (DE3) by isothermal titration calorimetry |
Eur J Med Chem 143: 1578-1589 (2018)
Article DOI: 10.1016/j.ejmech.2017.10.052
BindingDB Entry DOI: 10.7270/Q2PK0JNT |
More data for this
Ligand-Target Pair | |
Kelch-like ECH-associated protein 1
(Homo sapiens (Human)) | BDBM50519234
(CHEMBL4440989)Show SMILES CCCCC1CCCN1C(=O)[C@@H]1CCC[C@@H](C1)c1cccc(c1)-n1ncc(C(O)=O)c1C1CC1 |r| Show InChI InChI=1S/C28H37N3O3/c1-2-3-10-23-12-6-15-30(23)27(32)22-9-4-7-20(16-22)21-8-5-11-24(17-21)31-26(19-13-14-19)25(18-29-31)28(33)34/h5,8,11,17-20,22-23H,2-4,6-7,9-10,12-16H2,1H3,(H,33,34)/t20-,22+,23?/m0/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | n/a | 19 | n/a | n/a | n/a | n/a | n/a |
University of Copenhagen
Curated by ChEMBL
| Assay Description
Binding affinity to recombinant human KEAP1 Kelch domain (321 to 609 residues) expressed in Escherichia coli BL21 (DE3) by surface plasmon resonance ... |
J Med Chem 62: 8028-8052 (2019)
Article DOI: 10.1021/acs.jmedchem.9b00723
BindingDB Entry DOI: 10.7270/Q20R9SSF |
More data for this
Ligand-Target Pair | |
Kelch-like ECH-associated protein 1
(Homo sapiens (Human)) | BDBM50006932
(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) | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
CHEMBL
MCE
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | 20 | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.2c00457
BindingDB Entry DOI: 10.7270/Q2T157QM |
More data for this
Ligand-Target Pair | |
Kelch-like ECH-associated protein 1
(Homo sapiens (Human)) | BDBM50006932
(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) | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
CHEMBL
MCE
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | 20 | n/a | n/a | n/a | n/a | n/a |
University of Illinois at Chicago
Curated by ChEMBL
| Assay Description
Binding affinity to Keap1 Kelch domain (unknown origin) by surface plasmon resonance assay |
J Med Chem 61: 8029-8047 (2018)
Article DOI: 10.1021/acs.jmedchem.8b01133
BindingDB Entry DOI: 10.7270/Q2G163CR |
More data for this
Ligand-Target Pair | |
Kelch-like ECH-associated protein 1
(Homo sapiens (Human)) | BDBM50539556
(CHEMBL4640695)Show SMILES CCn1nnc2c(C)c(ccc12)[C@@H](CC(O)=O)c1ccc2CCN(Cc2c1)C(=O)c1c(F)cccc1F |r| Show InChI InChI=1S/C28H26F2N4O3/c1-3-34-24-10-9-20(16(2)27(24)31-32-34)21(14-25(35)36)18-8-7-17-11-12-33(15-19(17)13-18)28(37)26-22(29)5-4-6-23(26)30/h4-10,13,21H,3,11-12,14-15H2,1-2H3,(H,35,36)/t21-/m0/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | n/a | 21 | n/a | n/a | n/a | n/a | n/a |
Biogen
Curated by ChEMBL
| Assay Description
Binding affinity to Keap1 (unknown origin) by SPR assay |
Bioorg Med Chem Lett 30: (2020)
Article DOI: 10.1016/j.bmcl.2019.126852
BindingDB Entry DOI: 10.7270/Q21Z47ZJ |
More data for this
Ligand-Target Pair | |
Kelch-like ECH-associated protein 1
(Homo sapiens (Human)) | BDBM50006933
(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 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
MCE
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | 21 | n/a | n/a | n/a | n/a | n/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)) | BDBM50283796
(CHEMBL4174405)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(=O)[C@H](CCC(N)=O)NC(=O)CNC(C)=O)[C@@H](C)O)C(O)=O |r| Show InChI InChI=1S/C55H82N12O21/c1-27(2)21-35(62-47(79)32(14-17-40(56)70)59-41(71)25-57-30(6)69)50(82)64-37(24-45(77)78)54(86)67-20-10-13-39(67)52(84)61-34(16-19-44(75)76)49(81)66-46(29(5)68)53(85)58-26-42(72)60-33(15-18-43(73)74)48(80)63-36(23-31-11-8-7-9-12-31)51(83)65-38(55(87)88)22-28(3)4/h7-9,11-12,27-29,32-39,46,68H,10,13-26H2,1-6H3,(H2,56,70)(H,57,69)(H,58,85)(H,59,71)(H,60,72)(H,61,84)(H,62,79)(H,63,80)(H,64,82)(H,65,83)(H,66,81)(H,73,74)(H,75,76)(H,77,78)(H,87,88)/t29-,32+,33+,34+,35+,36+,37+,38+,39+,46+/m1/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | 21 | n/a | n/a | n/a | n/a | n/a |
China Pharmaceutical University
Curated by ChEMBL
| Assay Description
Binding affinity to human biotin-labeled Keap1 Kelch domain (322 to 609 residues) expressed in Escherichia coli (DE3) by biolayer interferometry |
Eur J Med Chem 143: 1578-1589 (2018)
Article DOI: 10.1016/j.ejmech.2017.10.052
BindingDB Entry DOI: 10.7270/Q2PK0JNT |
More data for this
Ligand-Target Pair | |
Kelch-like ECH-associated protein 1
(Homo sapiens (Human)) | BDBM50532963
(CHEMBL4545736)Show SMILES [H][C@]12CS[C@@H](CCCCC(=O)NCCNC(=O)CCCC(=O)Nc3ccc(cc3)S(=O)(=O)N(CC(O)=O)c3ccc(N(CC(O)=O)S(=O)(=O)c4ccc(OC)cc4)c4ccccc34)[C@@]1([H])NC(=O)N2 |r| Show InChI InChI=1S/C44H51N7O13S3/c1-64-29-15-19-31(20-16-29)67(62,63)51(26-42(57)58)36-22-21-35(32-7-2-3-8-33(32)36)50(25-41(55)56)66(60,61)30-17-13-28(14-18-30)47-40(54)12-6-11-39(53)46-24-23-45-38(52)10-5-4-9-37-43-34(27-65-37)48-44(59)49-43/h2-3,7-8,13-22,34,37,43H,4-6,9-12,23-27H2,1H3,(H,45,52)(H,46,53)(H,47,54)(H,55,56)(H,57,58)(H2,48,49,59)/t34-,37-,43-/m0/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | n/a | 22 | n/a | n/a | n/a | n/a | n/a |
China Pharmaceutical University
Curated by ChEMBL
| Assay Description
Binding affinity to human KEAP1 kelch domain (322 to 609 residues) expressed in Escherichia coli Arctic(DE3) cells by biolayer interferometry method |
J Med Chem 59: 7305-10 (2016)
Article DOI: 10.1021/acs.jmedchem.6b00775
BindingDB Entry DOI: 10.7270/Q2BK1GWD |
More data for this
Ligand-Target Pair | |
Kelch-like ECH-associated protein 1
(Homo sapiens (Human)) | BDBM50532963
(CHEMBL4545736)Show SMILES [H][C@]12CS[C@@H](CCCCC(=O)NCCNC(=O)CCCC(=O)Nc3ccc(cc3)S(=O)(=O)N(CC(O)=O)c3ccc(N(CC(O)=O)S(=O)(=O)c4ccc(OC)cc4)c4ccccc34)[C@@]1([H])NC(=O)N2 |r| Show InChI InChI=1S/C44H51N7O13S3/c1-64-29-15-19-31(20-16-29)67(62,63)51(26-42(57)58)36-22-21-35(32-7-2-3-8-33(32)36)50(25-41(55)56)66(60,61)30-17-13-28(14-18-30)47-40(54)12-6-11-39(53)46-24-23-45-38(52)10-5-4-9-37-43-34(27-65-37)48-44(59)49-43/h2-3,7-8,13-22,34,37,43H,4-6,9-12,23-27H2,1H3,(H,45,52)(H,46,53)(H,47,54)(H,55,56)(H,57,58)(H2,48,49,59)/t34-,37-,43-/m0/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | n/a | 22 | n/a | n/a | n/a | n/a | n/a |
China Pharmaceutical University
Curated by ChEMBL
| Assay Description
Binding affinity to human KEAP1 kelch domain (322 to 609 residues) expressed in Escherichia coli Arctic(DE3) cells by biolayer interferometry method |
J Med Chem 59: 7305-10 (2016)
Article DOI: 10.1021/acs.jmedchem.6b00775
BindingDB Entry DOI: 10.7270/Q2BK1GWD |
More data for this
Ligand-Target Pair | |
Kelch-like ECH-associated protein 1
(Homo sapiens (Human)) | BDBM50295169
(CHEMBL4177337)Show SMILES CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CO)NC(=O)CNC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O)[C@@H](C)O)C(=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](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CCCNC(N)=N)C(=O)N[C@H](CCCNC(N)=N)C(=O)N[C@H](CCCNC(N)=N)C(=O)N[C@H](CCCNC(N)=N)C(=O)N[C@H](CCCNC(N)=N)C(=O)N[C@H](CCCNC(N)=N)C(=O)N[C@H](CCCNC(N)=N)C(=O)N[C@H](CCCNC(N)=N)C(O)=O |r| Show InChI InChI=1S/C169H270N62O59/c1-77(2)63-105(150(278)214-95(24-15-59-195-167(184)185)141(269)212-93(22-13-57-193-165(180)181)139(267)210-91(20-11-55-191-163(176)177)137(265)208-90(19-10-54-190-162(174)175)136(264)209-92(21-12-56-192-164(178)179)138(266)211-94(23-14-58-194-166(182)183)140(268)213-96(25-16-60-196-168(186)187)142(270)221-104(161(289)290)26-17-61-197-169(188)189)223-154(282)109(67-86-32-38-89(239)39-33-86)225-143(271)98(44-51-124(248)249)205-122(246)74-201-158(286)130(81(7)234)230-148(276)103(46-53-126(252)253)220-157(285)115-27-18-62-231(115)160(288)112(70-129(258)259)228-151(279)106(64-78(3)4)224-156(284)114(76-233)207-123(247)73-200-135(263)113(75-232)206-121(245)72-198-120(244)71-199-134(262)97(40-47-116(170)240)215-145(273)102(45-52-125(250)251)219-155(283)111(69-128(256)257)222-132(260)79(5)203-159(287)131(82(8)235)229-133(261)80(6)202-149(277)110(68-127(254)255)227-147(275)101(43-50-119(173)243)218-153(281)108(66-85-30-36-88(238)37-31-85)226-146(274)100(42-49-118(172)242)216-144(272)99(41-48-117(171)241)217-152(280)107(204-83(9)236)65-84-28-34-87(237)35-29-84/h28-39,77-82,90-115,130-131,232-235,237-239H,10-27,40-76H2,1-9H3,(H2,170,240)(H2,171,241)(H2,172,242)(H2,173,243)(H,198,244)(H,199,262)(H,200,263)(H,201,286)(H,202,277)(H,203,287)(H,204,236)(H,205,246)(H,206,245)(H,207,247)(H,208,265)(H,209,264)(H,210,267)(H,211,266)(H,212,269)(H,213,268)(H,214,278)(H,215,273)(H,216,272)(H,217,280)(H,218,281)(H,219,283)(H,220,285)(H,221,270)(H,222,260)(H,223,282)(H,224,284)(H,225,271)(H,226,274)(H,227,275)(H,228,279)(H,229,261)(H,230,276)(H,248,249)(H,250,251)(H,252,253)(H,254,255)(H,256,257)(H,258,259)(H,289,290)(H4,174,175,190)(H4,176,177,191)(H4,178,179,192)(H4,180,181,193)(H4,182,183,194)(H4,184,185,195)(H4,186,187,196)(H4,188,189,197)/t79-,80-,81+,82+,90+,91+,92+,93+,94+,95+,96+,97-,98-,99-,100-,101-,102-,103-,104+,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,130-,131-/m0/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | 23 | n/a | n/a | n/a | n/a | n/a |
China Pharmaceutical University
Curated by ChEMBL
| Assay Description
Binding affinity to human Keap1 (322 to 609 residues) by ITC method |
Eur J Med Chem 146: 251-259 (2018)
Article DOI: 10.1016/j.ejmech.2018.01.063
BindingDB Entry DOI: 10.7270/Q2QZ2DH7 |
More data for this
Ligand-Target Pair | |
Kelch-like ECH-associated protein 1
(Homo sapiens (Human)) | BDBM415709
(Ac-LDEETGEFL-OH | US10442759, Compound Nrf2 9mer ...)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(O)=O Show InChI InChI=1S/C48H71N9O20/c1-23(2)18-31(50-26(6)59)44(72)55-33(21-39(67)68)46(74)53-29(13-16-37(63)64)42(70)52-30(14-17-38(65)66)43(71)57-40(25(5)58)47(75)49-22-35(60)51-28(12-15-36(61)62)41(69)54-32(20-27-10-8-7-9-11-27)45(73)56-34(48(76)77)19-24(3)4/h7-11,23-25,28-34,40,58H,12-22H2,1-6H3,(H,49,75)(H,50,59)(H,51,60)(H,52,70)(H,53,74)(H,54,69)(H,55,72)(H,56,73)(H,57,71)(H,61,62)(H,63,64)(H,65,66)(H,67,68)(H,76,77)/t25-,28+,29+,30+,31+,32+,33+,34+,40+/m1/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
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UniChem
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| n/a | n/a | n/a | 23 | n/a | n/a | n/a | n/a | n/a |
University of Copenhagen
Curated by ChEMBL
| Assay Description
Binding affinity to recombinant human KEAP1 Kelch domain (321 to 609 residues) expressed in Escherichia coli BL21 (DE3) by surface plasmon resonance ... |
J Med Chem 62: 8028-8052 (2019)
Article DOI: 10.1021/acs.jmedchem.9b00723
BindingDB Entry DOI: 10.7270/Q20R9SSF |
More data for this
Ligand-Target Pair | |
Kelch-like ECH-associated protein 1
(Homo sapiens (Human)) | BDBM415702
(US10442759, Compound I-14)Show SMILES COc1ccc(cc1)C(Oc1ccc(N(CC(O)=O)S(=O)(=O)c2c(C)cc(C)cc2C)c2ccccc12)C(O)=O Show InChI InChI=1S/C30H29NO8S/c1-18-15-19(2)29(20(3)16-18)40(36,37)31(17-27(32)33)25-13-14-26(24-8-6-5-7-23(24)25)39-28(30(34)35)21-9-11-22(38-4)12-10-21/h5-16,28H,17H2,1-4H3,(H,32,33)(H,34,35) | PDB
MMDB
KEGG
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B.MOAD
DrugBank
antibodypedia
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MCE
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| n/a | n/a | n/a | 24 | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Binding affinity to purified Keap1 Kelch domain (unknown origin) by isothermal titration calorimetry |
Citation and Details
Article DOI: 10.1016/j.ejmech.2020.112734
BindingDB Entry DOI: 10.7270/Q2FJ2MGN |
More data for this
Ligand-Target Pair | |
Kelch-like ECH-associated protein 1
(Homo sapiens (Human)) | BDBM50130558
(CHEMBL3632891)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)c1cc(ccc1-c1c2ccc(O)cc2oc2cc(=O)ccc12)N=C=S)[C@@H](C)O)C(N)=O |r,wU:62.63,45.46,32.33,95.101,19.20,8.8,4.3,wD:54.55,36.37,(-37.03,10.94,;-35.96,10.31,;-34.89,10.92,;-35.97,8.77,;-34.65,7.99,;-34.66,6.45,;-33.33,5.67,;-32.26,6.28,;-33.34,4.13,;-34.68,3.38,;-36.01,4.16,;-35.99,5.7,;-37.32,6.48,;-38.66,5.72,;-38.67,4.18,;-37.35,3.4,;-32.01,3.35,;-30.67,4.11,;-30.66,5.34,;-29.34,3.33,;-29.36,1.79,;-30.7,1.03,;-30.72,-.51,;-29.66,-1.13,;-31.79,-1.11,;-28,4.09,;-26.68,3.31,;-26.69,2.08,;-25.33,4.07,;-24.01,3.28,;-22.67,4.04,;-22.66,5.27,;-21.34,3.26,;-20,4.02,;-18.67,3.24,;-18.68,2.01,;-17.33,4,;-17.32,5.54,;-18.65,6.32,;-18.64,7.86,;-17.57,8.46,;-19.7,8.48,;-16,3.22,;-14.66,3.97,;-14.65,5.2,;-13.34,3.19,;-13.35,1.65,;-14.69,.9,;-14.71,-.64,;-13.65,-1.27,;-15.78,-1.25,;-11.99,3.95,;-10.67,3.17,;-10.68,1.94,;-9.33,3.93,;-9.32,5.47,;-10.64,6.25,;-11.72,5.64,;-10.64,7.48,;-8,3.15,;-6.66,3.9,;-6.65,5.14,;-5.33,3.12,;-5.35,1.58,;-6.69,.83,;-6.7,-.4,;-7.75,1.45,;-3.99,3.88,;-2.66,3.1,;-2.67,2.07,;-1.32,3.86,;-1.31,5.4,;.03,6.16,;1.35,5.38,;1.34,3.84,;0,3.08,;,1.54,;-1.33,.77,;-2.67,1.54,;-4,.77,;-4,-.77,;-5.07,-1.39,;-2.67,-1.54,;-1.33,-.77,;,-1.54,;1.31,-.77,;2.67,-1.54,;4,-.77,;5.07,-1.39,;4,.77,;2.67,1.54,;1.31,.77,;.03,7.7,;-1.3,8.48,;-2.36,9.1,;-21.36,1.72,;-20.3,1.09,;-22.43,1.12,;-33.31,8.76,;-32.25,8.14,;-33.3,9.99,)| Show InChI InChI=1S/C67H79N11O22S/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)42-26-36(70-31-101)11-14-39(42)57-40-15-12-37(80)27-50(40)100-51-28-38(81)13-16-41(51)57/h6-16,26-28,32-34,43-49,58,79-80H,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 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
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| CHEMBL
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UniChem
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| Article
PubMed
| n/a | n/a | n/a | 25 | n/a | n/a | n/a | n/a | n/a |
University of Illinois at Chicago
Curated by ChEMBL
| Assay Description
Binding affinity to the Keap1 (unknown origin) by surface plasmon resonance assay |
Eur J Med Chem 103: 252-68 (2015)
Article DOI: 10.1016/j.ejmech.2015.08.049
BindingDB Entry DOI: 10.7270/Q25B04BR |
More data for this
Ligand-Target Pair | |
Kelch-like ECH-associated protein 1
(Homo sapiens (Human)) | BDBM50262955
(CHEMBL4077198)Show SMILES CCOc1ccc(cc1)S(=O)(=O)Nc1cc2c(C(=O)NO)c(C)n(c2c2ccccc12)S(=O)(=O)c1ccc(OCC)cc1 Show InChI InChI=1S/C30H29N3O8S2/c1-4-40-20-10-14-22(15-11-20)42(36,37)32-27-18-26-28(30(34)31-35)19(3)33(29(26)25-9-7-6-8-24(25)27)43(38,39)23-16-12-21(13-17-23)41-5-2/h6-18,32,35H,4-5H2,1-3H3,(H,31,34) | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | 26 | n/a | n/a | n/a | n/a | n/a |
University of Copenhagen
Curated by ChEMBL
| Assay Description
Binding affinity to recombinant human KEAP1 Kelch domain (321 to 609 residues) expressed in Escherichia coli BL21 (DE3) by surface plasmon resonance ... |
J Med Chem 62: 8028-8052 (2019)
Article DOI: 10.1021/acs.jmedchem.9b00723
BindingDB Entry DOI: 10.7270/Q20R9SSF |
More data for this
Ligand-Target Pair | |
Kelch-like ECH-associated protein 1
(Homo sapiens (Human)) | BDBM50006930
(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
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
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| CHEMBL
MCE
PC cid
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| Article
PubMed
| n/a | n/a | n/a | 26 | n/a | n/a | n/a | n/a | n/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)) | BDBM50200472
(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 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | 26 | n/a | n/a | n/a | n/a | n/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)) | BDBM50547100
(CHEMBL4739983)Show SMILES COc1ccc(cc1)S(=O)(=O)NC(=O)CN(c1cccc2N(CCc12)C(C(=O)NS(=O)(=O)c1ccc(C)cc1OC)c1cccc(OC)c1)S(=O)(=O)c1ccc(OC)cc1 | PDB
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KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
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| PC cid
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| n/a | n/a | n/a | 26 | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Binding affinity to biotinylated human recombinant Keap1 Kelch domain (321 to 609 residues) expressed in Escherichia coli DE3 by biolayer interferome... |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.0c01116
BindingDB Entry DOI: 10.7270/Q2VD7329 |
More data for this
Ligand-Target Pair | |
Kelch-like ECH-associated protein 1
(Homo sapiens (Human)) | BDBM50584857
(CHEMBL5089816)Show SMILES CN(C)C(=O)[C@H]1CSCc2c(cccc2C(=O)OC[C@@H](NC(=O)[C@@H]2CCCN2C(C)=O)C(=O)N1)-c1cc(F)c(C(O)=O)c(F)c1 |r| | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
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| PC cid
PC sid
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| Article
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| n/a | n/a | n/a | 27 | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Binding affinity to Keap1 (unknown origin) at R415 assessed as dissociation constant by surface plasmon resonance based direct binding assay |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c01975
BindingDB Entry DOI: 10.7270/Q2FJ2MQS |
More data for this
Ligand-Target Pair | |
Kelch-like ECH-associated protein 1
(Homo sapiens (Human)) | BDBM50532965
(CHEMBL4476281)Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(O)=O)c1ccc(N(CC(O)=O)S(=O)(=O)c2ccc(NC(=O)CCCC(=O)NCCNC(=S)Nc3ccc4c(c3)C(=O)OC43c4ccc(O)cc4Oc4cc(O)ccc34)cc2)c2ccccc12 Show InChI InChI=1S/C55H48N6O16S3/c1-75-36-14-18-38(19-15-36)80(73,74)61(31-52(68)69)46-24-23-45(39-5-2-3-6-40(39)46)60(30-51(66)67)79(71,72)37-16-9-32(10-17-37)58-50(65)8-4-7-49(64)56-25-26-57-54(78)59-33-11-20-42-41(27-33)53(70)77-55(42)43-21-12-34(62)28-47(43)76-48-29-35(63)13-22-44(48)55/h2-3,5-6,9-24,27-29,62-63H,4,7-8,25-26,30-31H2,1H3,(H,56,64)(H,58,65)(H,66,67)(H,68,69)(H2,57,59,78) | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
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| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | n/a | 29 | n/a | n/a | n/a | n/a | n/a |
China Pharmaceutical University
Curated by ChEMBL
| Assay Description
Binding affinity to human KEAP1 kelch domain (322 to 609 residues) expressed in Escherichia coli Arctic(DE3) cells at 0.05 mM by isothermal titration... |
J Med Chem 59: 7305-10 (2016)
Article DOI: 10.1021/acs.jmedchem.6b00775
BindingDB Entry DOI: 10.7270/Q2BK1GWD |
More data for this
Ligand-Target Pair | |
Kelch-like ECH-associated protein 1
(Homo sapiens (Human)) | BDBM50516724
(CHEMBL4588743)Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(O)=O)c1ccc(N2CCC[C@H]2C(O)=O)c2ccccc12 |r| Show InChI InChI=1S/C24H24N2O7S/c1-33-16-8-10-17(11-9-16)34(31,32)26(15-23(27)28)21-13-12-20(18-5-2-3-6-19(18)21)25-14-4-7-22(25)24(29)30/h2-3,5-6,8-13,22H,4,7,14-15H2,1H3,(H,27,28)(H,29,30)/t22-/m0/s1 | PDB
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KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
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| Purchase
MCE
PC cid
PC sid
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| Article
PubMed
| n/a | n/a | n/a | 29 | n/a | n/a | n/a | n/a | n/a |
China Pharmaceutical University
Curated by ChEMBL
| Assay Description
Binding affinity to biotinylated human KEAP1 Kelch domain (322 to 609 residues) by biolayer interferometry |
J Med Chem 62: 6796-6813 (2019)
Article DOI: 10.1021/acs.jmedchem.9b00818
BindingDB Entry DOI: 10.7270/Q2CR5XQ3 |
More data for this
Ligand-Target Pair | |
Kelch-like ECH-associated protein 1
(Homo sapiens (Human)) | BDBM50584856
(CHEMBL5078020)Show SMILES CN(C)C(=O)[C@H]1CSCc2c(cccc2C(=O)OC[C@@H](NC(=O)[C@@H]2CCCN2C(C)=O)C(=O)N1)-c1cc(C)c(C(O)=O)c(C)c1 |r| | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
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| PC cid
PC sid
UniChem
| Article
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| n/a | n/a | n/a | 29 | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Binding affinity to Keap1 (unknown origin) at R415 assessed as dissociation constant by isothermal titration calorimetry |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c01975
BindingDB Entry DOI: 10.7270/Q2FJ2MQS |
More data for this
Ligand-Target Pair | |
Kelch-like ECH-associated protein 1
(Homo sapiens (Human)) | BDBM50584857
(CHEMBL5089816)Show SMILES CN(C)C(=O)[C@H]1CSCc2c(cccc2C(=O)OC[C@@H](NC(=O)[C@@H]2CCCN2C(C)=O)C(=O)N1)-c1cc(F)c(C(O)=O)c(F)c1 |r| | PDB
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KEGG
UniProtKB/SwissProt
B.MOAD
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antibodypedia
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| PC cid
PC sid
UniChem
| Article
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| n/a | n/a | n/a | 29 | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Binding affinity to Keap1 (unknown origin) at R415 assessed as dissociation constant by isothermal titration calorimetry |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c01975
BindingDB Entry DOI: 10.7270/Q2FJ2MQS |
More data for this
Ligand-Target Pair | |
Kelch-like ECH-associated protein 1
(Homo sapiens (Human)) | BDBM50584861
(CHEMBL5082511)Show SMILES CN(C)C(=O)[C@H]1CSCc2c(cccc2C(=O)OC[C@@H](NC(=O)[C@@H]2CCCN2C(C)=O)C(=O)N1)-c1ccc(C(O)=O)c(c1)[N+]([O-])=O |r| | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | n/a | 29 | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Binding affinity to Keap1 (unknown origin) at R415 assessed as dissociation constant by isothermal titration calorimetry |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c01975
BindingDB Entry DOI: 10.7270/Q2FJ2MQS |
More data for this
Ligand-Target Pair | |
Kelch-like ECH-associated protein 1
(Homo sapiens (Human)) | BDBM50532965
(CHEMBL4476281)Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(O)=O)c1ccc(N(CC(O)=O)S(=O)(=O)c2ccc(NC(=O)CCCC(=O)NCCNC(=S)Nc3ccc4c(c3)C(=O)OC43c4ccc(O)cc4Oc4cc(O)ccc34)cc2)c2ccccc12 Show InChI InChI=1S/C55H48N6O16S3/c1-75-36-14-18-38(19-15-36)80(73,74)61(31-52(68)69)46-24-23-45(39-5-2-3-6-40(39)46)60(30-51(66)67)79(71,72)37-16-9-32(10-17-37)58-50(65)8-4-7-49(64)56-25-26-57-54(78)59-33-11-20-42-41(27-33)53(70)77-55(42)43-21-12-34(62)28-47(43)76-48-29-35(63)13-22-44(48)55/h2-3,5-6,9-24,27-29,62-63H,4,7-8,25-26,30-31H2,1H3,(H,56,64)(H,58,65)(H,66,67)(H,68,69)(H2,57,59,78) | PDB
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China Pharmaceutical University
Curated by ChEMBL
| Assay Description
Binding affinity to human KEAP1 kelch domain (322 to 609 residues) expressed in Escherichia coli Arctic(DE3) cells at 0.05 mM by isothermal titration... |
J Med Chem 59: 7305-10 (2016)
Article DOI: 10.1021/acs.jmedchem.6b00775
BindingDB Entry DOI: 10.7270/Q2BK1GWD |
More data for this
Ligand-Target Pair | |
Kelch-like ECH-associated protein 1
(Homo sapiens (Human)) | BDBM50584860
(CHEMBL5077539)Show SMILES CN(C)C(=O)[C@H]1CSCc2c(cccc2C(=O)OC[C@@H](NC(=O)[C@@H]2CCCN2C(C)=O)C(=O)N1)-c1ccc(C(O)=O)c(F)c1 |r| | PDB
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KEGG
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TBA
| Assay Description
Binding affinity to Keap1 (unknown origin) at R415 assessed as dissociation constant by isothermal titration calorimetry |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c01975
BindingDB Entry DOI: 10.7270/Q2FJ2MQS |
More data for this
Ligand-Target Pair | |
Kelch-like ECH-associated protein 1
(Homo sapiens (Human)) | BDBM304768
(3-(3-((1,1-dioxido-3,4-dihydro-2H-benzo[b][1,4,5]o...)Show SMILES COc1cc(cc2nnn(C)c12)C(CC(O)=O)c1ccc(C)c(CN2CCOc3ccccc3S2(=O)=O)c1 Show InChI InChI=1S/C27H28N4O6S/c1-17-8-9-18(12-20(17)16-31-10-11-37-23-6-4-5-7-25(23)38(31,34)35)21(15-26(32)33)19-13-22-27(24(14-19)36-3)30(2)29-28-22/h4-9,12-14,21H,10-11,15-16H2,1-3H3,(H,32,33) | PDB
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| n/a | n/a | n/a | 35 | n/a | n/a | n/a | n/a | n/a |
Astex Pharmaceuticals
Curated by ChEMBL
| Assay Description
Binding affinity to human N-terminal His6-tagged KEAP1 Kelch domain (321 to 609 residues) expressed in baculovirus infected Sf9 insect cells by isoth... |
J Med Chem 62: 4683-4702 (2019)
Article DOI: 10.1021/acs.jmedchem.9b00279
BindingDB Entry DOI: 10.7270/Q2PK0KKB |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Kelch-like ECH-associated protein 1
(Homo sapiens (Human)) | BDBM50584859
(CHEMBL5070465)Show SMILES COc1cc(ccc1C(O)=O)-c1cccc2c1CSC[C@@H](NC(=O)[C@@H](COC2=O)NC(=O)[C@@H]1CCCN1C(C)=O)C(=O)N(C)C |r| | PDB
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TBA
| Assay Description
Binding affinity to Keap1 (unknown origin) at R415 assessed as dissociation constant by isothermal titration calorimetry |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c01975
BindingDB Entry DOI: 10.7270/Q2FJ2MQS |
More data for this
Ligand-Target Pair | |
Kelch-like ECH-associated protein 1
(Homo sapiens (Human)) | BDBM50584862
(CHEMBL5087851)Show SMILES CN(C)C(=O)[C@H]1CSCc2c(cccc2C(=O)OC[C@@H](NC(=O)[C@@H]2CCCN2C(C)=O)C(=O)N1)-c1ccc(C(O)=O)c(c1)C(F)(F)F |r| | PDB
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KEGG
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TBA
| Assay Description
Binding affinity to Keap1 (unknown origin) at R415 assessed as dissociation constant by isothermal titration calorimetry |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c01975
BindingDB Entry DOI: 10.7270/Q2FJ2MQS |
More data for this
Ligand-Target Pair | |
Kelch-like ECH-associated protein 1
(Homo sapiens (Human)) | BDBM415702
(US10442759, Compound I-14)Show SMILES COc1ccc(cc1)C(Oc1ccc(N(CC(O)=O)S(=O)(=O)c2c(C)cc(C)cc2C)c2ccccc12)C(O)=O Show InChI InChI=1S/C30H29NO8S/c1-18-15-19(2)29(20(3)16-18)40(36,37)31(17-27(32)33)25-13-14-26(24-8-6-5-7-23(24)25)39-28(30(34)35)21-9-11-22(38-4)12-10-21/h5-16,28H,17H2,1-4H3,(H,32,33)(H,34,35) | PDB
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| n/a | n/a | n/a | 37 | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Binding affinity to biotinylated-Keap1 Kelch domain (unknown origin) by biolayer interferometry |
Citation and Details
Article DOI: 10.1016/j.ejmech.2020.112734
BindingDB Entry DOI: 10.7270/Q2FJ2MGN |
More data for this
Ligand-Target Pair | |
Kelch-like ECH-associated protein 1
(Homo sapiens (Human)) | BDBM50006932
(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) | PDB
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TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.2c00457
BindingDB Entry DOI: 10.7270/Q2T157QM |
More data for this
Ligand-Target Pair | |
Kelch-like ECH-associated protein 1
(Homo sapiens (Human)) | BDBM50109368
(CHEMBL3601212)Show SMILES CC(=O)Nc1ccc(cc1)S(=O)(=O)N(CC(O)=O)c1ccc(N(CC(O)=O)S(=O)(=O)c2ccc(NC(C)=O)cc2)c2ccccc12 Show InChI InChI=1S/C30H28N4O10S2/c1-19(35)31-21-7-11-23(12-8-21)45(41,42)33(17-29(37)38)27-15-16-28(26-6-4-3-5-25(26)27)34(18-30(39)40)46(43,44)24-13-9-22(10-14-24)32-20(2)36/h3-16H,17-18H2,1-2H3,(H,31,35)(H,32,36)(H,37,38)(H,39,40) | PDB
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TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.2c00457
BindingDB Entry DOI: 10.7270/Q2T157QM |
More data for this
Ligand-Target Pair | |
Kelch-like ECH-associated protein 1
(Homo sapiens (Human)) | BDBM50584822
(CHEMBL5092602)Show SMILES CN(C)C(=O)[C@H]1CSCc2c(cccc2C(=O)OC[C@@H](NC(=O)[C@@H]2CCCN2C(C)=O)C(=O)N1)-c1ccc(cc1)C(O)=O |r| | PDB
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| n/a | n/a | n/a | 41 | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Binding affinity to Keap1 (unknown origin) at R415 assessed as dissociation constant by surface plasmon resonance based inhibition-in-solution assay |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c01975
BindingDB Entry DOI: 10.7270/Q2FJ2MQS |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Kelch-like ECH-associated protein 1
(Homo sapiens (Human)) | BDBM50584858
(CHEMBL5070545)Show SMILES CN(C)C(=O)[C@H]1CSCc2c(cccc2C(=O)OC[C@@H](NC(=O)[C@@H]2CCCN2C(C)=O)C(=O)N1)-c1ccc(C(O)=O)c(C)c1 |r| | PDB
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TBA
| Assay Description
Binding affinity to Keap1 (unknown origin) at R415 assessed as dissociation constant by isothermal titration calorimetry |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c01975
BindingDB Entry DOI: 10.7270/Q2FJ2MQS |
More data for this
Ligand-Target Pair | |
Kelch-like ECH-associated protein 1
(Homo sapiens (Human)) | BDBM50584851
(CHEMBL5091126)Show SMILES CN(C)C(=O)[C@H]1CSCc2c(cccc2C(=O)OC[C@@H](NC(=O)[C@@H]2CCCN2C(C)=O)C(=O)N1)-c1ccc(s1)C(O)=O |r| | PDB
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| n/a | n/a | n/a | 44 | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Binding affinity to Keap1 (unknown origin) at R415 assessed as dissociation constant by surface plasmon resonance based inhibition-in-solution assay |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c01975
BindingDB Entry DOI: 10.7270/Q2FJ2MQS |
More data for this
Ligand-Target Pair | |
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