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BDBM50075318 2-(2-Chloro-4-methanesulfonyl-benzoyl)-3-hydroxy-cyclohex-2-enone::CHEMBL73467

SMILES: CS(=O)(=O)c1ccc(C(=O)C2C(=O)CCCC2=O)c(Cl)c1

InChI Key: InChIKey=PQTBTIFWAXVEPB-UHFFFAOYSA-N

Data: 4 IC50

PDB links: 1 PDB ID matches this monomer.

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 4 hits for monomerid = 50075318   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
4-hydroxyphenylpyruvate dioxygenase


(Sus scrofa)
BDBM50075318
PNG
(2-(2-Chloro-4-methanesulfonyl-benzoyl)-3-hydroxy-c...)
Show SMILES CS(=O)(=O)c1ccc(C(=O)C2C(=O)CCCC2=O)c(Cl)c1
Show InChI InChI=1S/C14H13ClO5S/c1-21(19,20)8-5-6-9(10(15)7-8)14(18)13-11(16)3-2-4-12(13)17/h5-7,13H,2-4H2,1H3
KEGG

UniProtKB/SwissProt

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CHEMBL
PC cid
PC sid
PDB
UniChem

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Article
PubMed
n/an/a 50n/an/an/an/an/an/a



Zhejiang University

Curated by ChEMBL


Assay Description
Concentration required to achieve 50% inhibition against 4-Hydroxyphenylpyruvate dioxygenase (HPPD) from pig liver


Bioorg Med Chem Lett 12: 2271-5 (2002)


Article DOI: 10.1016/s0960-894x(02)00432-8
BindingDB Entry DOI: 10.7270/Q25H7GS3
More data for this
Ligand-Target Pair
4-hydroxyphenylpyruvate dioxygenase


(Arabidopsis thaliana)
BDBM50075318
PNG
(2-(2-Chloro-4-methanesulfonyl-benzoyl)-3-hydroxy-c...)
Show SMILES CS(=O)(=O)c1ccc(C(=O)C2C(=O)CCCC2=O)c(Cl)c1
Show InChI InChI=1S/C14H13ClO5S/c1-21(19,20)8-5-6-9(10(15)7-8)14(18)13-11(16)3-2-4-12(13)17/h5-7,13H,2-4H2,1H3
PDB

UniProtKB/SwissProt
UniProtKB/TrEMBL

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PC cid
PC sid
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PDB
Article
PubMed
n/an/a 250n/an/an/an/an/an/a



Universit£ degli Studi di Siena

Curated by ChEMBL


Assay Description
Inhibition of Arabidopsis thaliana HPPD expressed in Escherichia coli JM105 using 4-HPP as substrate preincubated for 15 mins followed by substrate a...


J Med Chem 60: 4101-4125 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01395
BindingDB Entry DOI: 10.7270/Q2FN18ND
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
4-hydroxyphenylpyruvate dioxygenase


(Sus scrofa)
BDBM50075318
PNG
(2-(2-Chloro-4-methanesulfonyl-benzoyl)-3-hydroxy-c...)
Show SMILES CS(=O)(=O)c1ccc(C(=O)C2C(=O)CCCC2=O)c(Cl)c1
Show InChI InChI=1S/C14H13ClO5S/c1-21(19,20)8-5-6-9(10(15)7-8)14(18)13-11(16)3-2-4-12(13)17/h5-7,13H,2-4H2,1H3
KEGG

UniProtKB/SwissProt

GoogleScholar
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CHEMBL
PC cid
PC sid
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Article
PubMed
n/an/a 45n/an/an/an/an/an/a



Zhejiang University

Curated by ChEMBL


Assay Description
Concentration required to achieve 50% inhibition against 4-Hydroxyphenylpyruvate dioxygenase (HPPD) from pig liver; (observed value)


Bioorg Med Chem Lett 12: 2271-5 (2002)


Article DOI: 10.1016/s0960-894x(02)00432-8
BindingDB Entry DOI: 10.7270/Q25H7GS3
More data for this
Ligand-Target Pair
4-hydroxyphenylpyruvate dioxygenase


(Sus scrofa)
BDBM50075318
PNG
(2-(2-Chloro-4-methanesulfonyl-benzoyl)-3-hydroxy-c...)
Show SMILES CS(=O)(=O)c1ccc(C(=O)C2C(=O)CCCC2=O)c(Cl)c1
Show InChI InChI=1S/C14H13ClO5S/c1-21(19,20)8-5-6-9(10(15)7-8)14(18)13-11(16)3-2-4-12(13)17/h5-7,13H,2-4H2,1H3
KEGG

UniProtKB/SwissProt

GoogleScholar
Purchase

CHEMBL
PC cid
PC sid
PDB
UniChem

Patents

Article
PubMed
n/an/a 45n/an/an/an/an/an/a



Tunghai Christian University

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound on pig liver 4-hydroxyphenylpyruvate dioxygenase (HPPD) was evaluated


Bioorg Med Chem Lett 9: 551-4 (1999)


Article DOI: 10.1016/s0960-894x(99)00036-0
BindingDB Entry DOI: 10.7270/Q2XD10VQ
More data for this
Ligand-Target Pair