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Compile Data Set for Download or QSAR

Found 5 hits of ic50 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/a 0.140n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of FITC-9mer Nrf2 peptide interaction with human recombinant Keap1 Kelch domain (321 to 609 residues) expressed in Escherichia coli DE3 ce...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01116
BindingDB Entry DOI: 10.7270/Q2VD7329
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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Article
PubMed
n/an/a 140n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Displacement of FITC-LDEETGEFL-NH2 from human KEAP1 Kelch domain (322 to 609 residues) measured after 30 mins by fluorescence polarization assay


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)
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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Article
PubMed
n/an/a 140n/an/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
PDB
MMDB

KEGG

UniProtKB/SwissProt

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antibodypedia
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CHEMBL
MCE
PC cid
PC sid
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PDB
Article
PubMed
n/an/a 140n/an/an/an/an/an/a



University of Copenhagen

Curated by ChEMBL


Assay Description
Inhibition of human Keap1 kelch domain binding to Nrf2-ETGE peptide preincubated for 15 mins followed by peptide addition measured after 30 mins by f...


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
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
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Purchase

CHEMBL
MCE
PC cid
PC sid
PDB
UniChem

Patents


Similars

PDB
Article
PubMed
n/an/a 140n/an/an/an/an/an/a



University of Copenhagen

Curated by ChEMBL


Assay Description
Inhibition of Alexa633-AFFAQLQLDEETGEFL binding to recombinant human KEAP1 Kelch domain (321 to 609 residues) preincubated for 15 mins followed by Al...


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)