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Compile Data Set for Download or QSAR

Marvin 2D Structure

Wt: 150.1
BDBM50304072Purchase		Wt: 146.1
BDBM50037813Purchase		Wt: 133.1
BDBM50234617Purchase		Wt: 145.1
BDBM50260368Purchase		Wt: 143.1
BDBM50282489Purchase
Wt: 163.1
BDBM50575976		Wt: 149.1
BDBM50575916		Wt: 165.2
BDBM50570900Purchase		Wt: 143.2
BDBM50607372		Wt: 161.1
BDBM50607375
Wt: 147.1
BDBM50607379		Wt: 169.1
BDBM50607376		Wt: 144.2
BDBM50607380Purchase		Wt: 155.1
BDBM50607383Purchase		Wt: 169.2
BDBM50607384
Displayed 1 to 15 (of 630 total )  |  Next  |  Last  >>

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 23 hits in this display   
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
Nuclear factor erythroid 2-related factor 2


(Homo sapiens (Human))		BDBM50575916
PNG
(CHEMBL4879253)
Show SMILES COc1cccc2nn[nH]c12
PDB

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 3.10E+6n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of interaction between human KEAP1 Kelch domain/FAM-Nrf2 using Cy5-Nrf2 incubated for 10 to 15 mins by competitive fluorescence polarizati...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c02094
BindingDB Entry DOI: 10.7270/Q24J0JX3
More data for this
Ligand-Target Pair
Proteasome subunit beta type-8


(Homo sapiens (Human))		BDBM50570900
PNG
(CHEMBL4856216)
Show SMILES Cc1ccc2[nH]c(=S)oc2c1
PDB

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n/an/a 3.00E+4n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human chymotrypsin-like beta 5i subunit of iCP using suc-LLVY-AMC as flurogenic substrate for 90 mins by fluorescence-based assay

Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113455
BindingDB Entry DOI: 10.7270/Q2BP06KQ
More data for this
Ligand-Target Pair
Cytochrome P450 2A6


(Homo sapiens (Human))		BDBM50037813
PNG
(CHEMBL3358228)
Show SMILES Cc1cc2cc(N)ccc2[nH]1
Show InChI InChI=1S/C9H10N2/c1-6-4-7-5-8(10)2-3-9(7)11-6/h2-5,11H,10H2,1H3
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n/an/a 3.40E+4n/an/an/an/an/an/a



University of Eastern Finland

Curated by ChEMBL


Assay Description
Inhibition of human CYP2A6 in baculovirus-infected insect cell system using coumarin 7 as substrate preincubated for 10 mins by fluorescence assay

Bioorg Med Chem 22: 6655-64 (2015)


Article DOI: 10.1016/j.bmc.2014.10.001
BindingDB Entry DOI: 10.7270/Q2V40WT8
More data for this
Ligand-Target Pair
Sodium/hydrogen exchanger 1


(Homo sapiens (Human))		BDBM50234617
PNG
(CHEMBL3086212)
Show SMILES Cn1nnc2ccccc12
Show InChI InChI=1S/C7H7N3/c1-10-7-5-3-2-4-6(7)8-9-10/h2-5H,1H3
PDB

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n/an/a 9.71E+4n/an/an/an/an/an/a



Punjabi University

Curated by ChEMBL


Assay Description
Inhibition of platelet NHE1 in human platelet rich plasma assessed as decrease in platelet swelling preincubated for 3 mins followed by sodium propio...

Eur J Med Chem 126: 183-189 (2017)


Article DOI: 10.1016/j.ejmech.2016.10.005
BindingDB Entry DOI: 10.7270/Q26H4KNQ
More data for this
Ligand-Target Pair
Polyphenol oxidase 2


(Agaricus bisporus (Common mushroom))		BDBM50304072
PNG
(3-PHENYLPROPIONIC ACID3-Phenyl-propionic acid | 3-...)
Show SMILES OC(=O)CCc1ccccc1
Show InChI InChI=1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11)
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n/an/a>1.00E+5n/an/an/an/an/an/a



Kyoto Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of mushroom tyrosinase

Bioorg Med Chem 17: 6048-53 (2009)


Article DOI: 10.1016/j.bmc.2009.06.057
BindingDB Entry DOI: 10.7270/Q20G3K7R
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))		BDBM50260368
PNG
(CHEMBL193664)
Show SMILES c1nn[nH]c1-c1ccccc1
Show InChI InChI=1S/C8H7N3/c1-2-4-7(5-3-1)8-6-9-11-10-8/h1-6H,(H,9,10,11)
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n/an/a 1.43E+5n/an/an/an/an/an/a



Indo-Soviet Friendship College of Pharmacy (ISFCP)

Curated by ChEMBL


Assay Description
Inhibition of Varicella-Zoster virus DNA polymerase (95 uL) activity in a solution containing 6.4 mM HEPES (pH 7.5), incubation for 12 minutes at 26 ...

Bioorg Med Chem 25: 4533-4552 (2017)


Article DOI: 10.1016/j.bmc.2017.07.003
BindingDB Entry DOI: 10.7270/Q2125W42
More data for this
Ligand-Target Pair
Histone acetyltransferase KAT8


(Homo sapiens (Human))		BDBM50282489
PNG
(1-Naphthylamine | CHEBI:50450 | CHEMBL57394 | Naph...)
Show SMILES Nc1cccc2ccccc12
Show InChI InChI=1S/C10H9N/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,11H2
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n/an/a 1.81E+5n/an/an/an/an/an/a



University of Groningen

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His6-tagged KAT8 catalytic domain (125 to 458 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) using SGRGK...

Eur J Med Chem 136: 480-486 (2017)


Article DOI: 10.1016/j.ejmech.2017.05.015
BindingDB Entry DOI: 10.7270/Q20Z75S9
More data for this
Ligand-Target Pair
C-terminal-binding protein 2


(Homo sapiens (Human))		BDBM50304072
PNG
(3-PHENYLPROPIONIC ACID3-Phenyl-propionic acid | 3-...)
Show SMILES OC(=O)CCc1ccccc1
Show InChI InChI=1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11)
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n/an/a>3.00E+5n/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Inhibition of recombinant His6-tagged CtBP2 (31 to 384 residues) (unknown origin) dehydrogenase activity expressed in Escherichia coli BL21-Codonplus...

Bioorg Med Chem 24: 2707-15 (2016)


Article DOI: 10.1016/j.bmc.2016.04.037
BindingDB Entry DOI: 10.7270/Q28P62FX
More data for this
Ligand-Target Pair
Kelch-like ECH-associated protein 1


(Homo sapiens (Human))		BDBM50607375
PNG
(CHEMBL2018159)
Show SMILES OC(=O)c1cccc2cc[nH]c12
PDB
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n/an/an/a 1.80E+6n/an/an/an/an/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))		BDBM50607376
PNG
(CHEMBL5219344)
Show SMILES C#Cc1ccc(cc1)-c1cnco1
PDB
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n/an/an/a 1.10E+6n/an/an/an/an/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))		BDBM50607379
PNG
(CHEMBL5218868)
Show SMILES NCc1ccc2nccn2c1
PDB
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n/an/an/a 5.60E+5n/an/an/an/an/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))		BDBM50607380
PNG
(CHEBI:86554 | CHEMBL158697)
Show SMILES NCCCN1CCOCC1
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n/an/an/a 3.00E+5n/an/an/an/an/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))		BDBM50570900
PNG
(CHEMBL4856216)
Show SMILES Cc1ccc2[nH]c(=S)oc2c1
PDB
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n/an/an/a 1.00E+6n/an/an/an/an/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))		BDBM50607383
PNG
(CHEMBL4585642)
Show SMILES Nc1ccc(F)cc1C(O)=O
PDB
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n/an/an/a 6.00E+5n/an/an/an/an/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))		BDBM50037813
PNG
(CHEMBL3358228)
Show SMILES Cc1cc2cc(N)ccc2[nH]1
Show InChI InChI=1S/C9H10N2/c1-6-4-7-5-8(10)2-3-9(7)11-6/h2-5,11H,10H2,1H3
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n/an/an/a 8.40E+4n/an/an/an/an/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))		BDBM50607372
PNG
(CHEMBL5218920)
Show SMILES COc1ccsc1CN
PDB
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n/an/an/a 8.50E+5n/an/an/an/an/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))		BDBM50575976
PNG
(CHEMBL4870439)
Show SMILES Fc1cccc(c1)-n1ccnn1
PDB
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n/an/an/a 1.50E+6n/an/an/an/an/a


TBA

Assay Description
Binding affinity to human recombinant His-tagged Keap1 Kelch domain (321 to 609 residues) expressed in Escherichia coli BL21 (DE3) assessed as dissoc...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c02094
BindingDB Entry DOI: 10.7270/Q24J0JX3
More data for this
Ligand-Target Pair
Kelch-like ECH-associated protein 1


(Homo sapiens (Human))		BDBM50260368
PNG
(CHEMBL193664)
Show SMILES c1nn[nH]c1-c1ccccc1
Show InChI InChI=1S/C8H7N3/c1-2-4-7(5-3-1)8-6-9-11-10-8/h1-6H,(H,9,10,11)
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n/an/an/a 9.90E+5n/an/an/an/an/a


TBA

Assay Description
Binding affinity to human recombinant His-tagged Keap1 Kelch domain (321 to 609 residues) expressed in Escherichia coli BL21 (DE3) assessed as dissoc...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c02094
BindingDB Entry DOI: 10.7270/Q24J0JX3
More data for this
Ligand-Target Pair
Kelch-like ECH-associated protein 1


(Homo sapiens (Human))		BDBM50607384
PNG
(CHEMBL5220573)
Show SMILES NCC1OCCc2sccc12
PDB
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n/an/an/a 3.00E+5n/an/an/an/an/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		3D
3D Structure (crystal)
Kelch-like ECH-associated protein 1


(Homo sapiens (Human))		BDBM50234617
PNG
(CHEMBL3086212)
Show SMILES Cn1nnc2ccccc12
Show InChI InChI=1S/C7H7N3/c1-10-7-5-3-2-4-6(7)8-9-10/h2-5H,1H3
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n/an/an/a 3.90E+6n/an/an/an/an/a


TBA

Assay Description
Binding affinity to human recombinant His-tagged Keap1 Kelch domain (321 to 609 residues) expressed in Escherichia coli BL21 (DE3) assessed as dissoc...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c02094
BindingDB Entry DOI: 10.7270/Q24J0JX3
More data for this
Ligand-Target Pair
Kelch-like ECH-associated protein 1


(Homo sapiens (Human))		BDBM50304072
PNG
(3-PHENYLPROPIONIC ACID3-Phenyl-propionic acid | 3-...)
Show SMILES OC(=O)CCc1ccccc1
Show InChI InChI=1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11)
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n/an/an/a 3.20E+6n/an/an/an/an/a


TBA

Assay Description
Binding affinity to human recombinant His-tagged Keap1 Kelch domain (321 to 609 residues) expressed in Escherichia coli BL21 (DE3) assessed as dissoc...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c02094
BindingDB Entry DOI: 10.7270/Q24J0JX3
More data for this
Ligand-Target Pair
Kelch-like ECH-associated protein 1


(Homo sapiens (Human))		BDBM50282489
PNG
(1-Naphthylamine | CHEBI:50450 | CHEMBL57394 | Naph...)
Show SMILES Nc1cccc2ccccc12
Show InChI InChI=1S/C10H9N/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,11H2
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n/an/an/a 1.20E+6n/an/an/an/an/a


TBA

Assay Description
Binding affinity to human recombinant His-tagged Keap1 Kelch domain (321 to 609 residues) expressed in Escherichia coli BL21 (DE3) assessed as dissoc...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c02094
BindingDB Entry DOI: 10.7270/Q24J0JX3
More data for this
Ligand-Target Pair
Kelch-like ECH-associated protein 1


(Homo sapiens (Human))		BDBM50575916
PNG
(CHEMBL4879253)
Show SMILES COc1cccc2nn[nH]c12
PDB
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n/an/an/a 1.40E+6n/an/an/an/an/a


TBA

Assay Description
Binding affinity to human recombinant His-tagged Keap1 Kelch domain (321 to 609 residues) expressed in Escherichia coli BL21 (DE3) assessed as dissoc...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c02094
BindingDB Entry DOI: 10.7270/Q24J0JX3
More data for this
Ligand-Target Pair