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Compile Data Set for Download or QSAR

Found 6 hits of kd for monomerid = 50200467   
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))
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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KEGG

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n/an/an/a 470n/an/an/an/an/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
3D Structure (crystal)
Kelch-like ECH-associated protein 1


(Homo sapiens (Human))
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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KEGG

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PubMed
n/an/an/a 6.00E+3n/an/an/an/an/a



University of Copenhagen

Curated by ChEMBL


Assay Description
Inhibition of human Keap1 kelch domain binding to Nrf2-ETGE peptide by ITC assay


J Med Chem 61: 8088-8103 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00358
BindingDB Entry DOI: 10.7270/Q2CJ8H17
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Kelch-like ECH-associated protein 1


(Homo sapiens (Human))
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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KEGG

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n/an/an/a 6.00E+3n/an/an/an/an/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
3D
3D Structure (crystal)
Kelch-like ECH-associated protein 1


(Homo sapiens (Human))
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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KEGG

UniProtKB/SwissProt

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CHEMBL
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PC cid
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Article
PubMed
n/an/an/a 6.00E+3n/an/an/an/an/a



University of Copenhagen

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human KEAP1 Kelch domain (321 to 609 residues) using RA839 as titrant by isothermal titration calorimetry


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
3D Structure (crystal)
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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CHEMBL
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PDB
Article
PubMed
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))
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
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
MCE
PC cid
PC sid
PDB
UniChem

Patents


Similars

PDB
Article
PubMed
n/an/an/a 6.00E+3n/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Binding affinity to human KEAP1 Kelch domain (322 to 609 residues) by isothermal titration calorimetric method


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
3D
3D Structure (crystal)