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BDBM50199883 3,4‐Dichloroisocoumarin (2)::3,4-Dichloro-isochromen-1-one::3,4-dichloro-1H-isochromen-1-one::3,4-dichloroisocoumarin::CHEMBL24983::cid_1609

SMILES: Clc1oc(=O)c2ccccc2c1Cl

InChI Key: InChIKey=SUGXUUGGLDCZKB-UHFFFAOYSA-N

Data: 18 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 18 hits for monomerid = 50199883   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
TPA: Essential protein of the mitochondrial intermembrane space


(Saccharomyces cerevisiae S288c)
BDBM50199883
PNG
(3,4‐Dichloroisocoumarin (2) | 3,4-Dichloro-i...)
Show SMILES Clc1oc(=O)c2ccccc2c1Cl
Show InChI InChI=1S/C9H4Cl2O2/c10-7-5-3-1-2-4-6(5)9(12)13-8(7)11/h1-4H
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n/an/a>1.00E+5n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute(SBMRI, San Diego, CA...


Citation and Details
More data for this
Ligand-Target Pair
Cathepsin A (CTSA)


(Homo sapiens (Human))
BDBM50199883
PNG
(3,4‐Dichloroisocoumarin (2) | 3,4-Dichloro-i...)
Show SMILES Clc1oc(=O)c2ccccc2c1Cl
Show InChI InChI=1S/C9H4Cl2O2/c10-7-5-3-1-2-4-6(5)9(12)13-8(7)11/h1-4H
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n/an/a 600n/an/an/an/an/an/a



Gilead Sciences, Inc.

Curated by ChEMBL


Assay Description
Inhibition of recombinant CatA using [14C]GS7340 substrate


Antimicrob Agents Chemother 51: 543-50 (2007)

More data for this
Ligand-Target Pair
Rhomboid protease (AfROM)


(Archaeoglobus fulgidus (AfROM))
BDBM50199883
PNG
(3,4‐Dichloroisocoumarin (2) | 3,4-Dichloro-i...)
Show SMILES Clc1oc(=O)c2ccccc2c1Cl
Show InChI InChI=1S/C9H4Cl2O2/c10-7-5-3-1-2-4-6(5)9(12)13-8(7)11/h1-4H
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n/an/a 8.10E+3n/an/an/an/a7.437



Technische Universität München



Assay Description
We selected several inhibitor structures and determined their apparent IC50 by competitive ABPP.


ACS Chem Biol 10: 2325-33 (2015)

More data for this
Ligand-Target Pair
Rhomboid protease (PhROM)


(Pyrococcus horikoshii (Euryarchaeotes))
BDBM50199883
PNG
(3,4‐Dichloroisocoumarin (2) | 3,4-Dichloro-i...)
Show SMILES Clc1oc(=O)c2ccccc2c1Cl
Show InChI InChI=1S/C9H4Cl2O2/c10-7-5-3-1-2-4-6(5)9(12)13-8(7)11/h1-4H
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n/an/a 1.60E+4n/an/an/an/a7.437



Technische Universität München



Assay Description
We selected several inhibitor structures and determined their apparent IC50 by competitive ABPP.


ACS Chem Biol 10: 2325-33 (2015)

More data for this
Ligand-Target Pair
Rhomboid protease (TmROM)


(Thermotoga maritima (Thermotogales))
BDBM50199883
PNG
(3,4‐Dichloroisocoumarin (2) | 3,4-Dichloro-i...)
Show SMILES Clc1oc(=O)c2ccccc2c1Cl
Show InChI InChI=1S/C9H4Cl2O2/c10-7-5-3-1-2-4-6(5)9(12)13-8(7)11/h1-4H
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n/an/a 1.00E+3n/an/an/an/a7.437



Technische Universität München



Assay Description
We selected several inhibitor structures and determined their apparent IC50 by competitive ABPP.


ACS Chem Biol 10: 2325-33 (2015)

More data for this
Ligand-Target Pair
Rhomboid protease (VcROM)


(Vibrio cholerae (g-Proteobacteria))
BDBM50199883
PNG
(3,4‐Dichloroisocoumarin (2) | 3,4-Dichloro-i...)
Show SMILES Clc1oc(=O)c2ccccc2c1Cl
Show InChI InChI=1S/C9H4Cl2O2/c10-7-5-3-1-2-4-6(5)9(12)13-8(7)11/h1-4H
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n/an/a 2.70E+4n/an/an/an/a7.437



Technische Universität München



Assay Description
We selected several inhibitor structures and determined their apparent IC50 by competitive ABPP.


ACS Chem Biol 10: 2325-33 (2015)

More data for this
Ligand-Target Pair
Rhomboid protease (PsAarA)


(Providencia stuartii (Enterobacteria))
BDBM50199883
PNG
(3,4‐Dichloroisocoumarin (2) | 3,4-Dichloro-i...)
Show SMILES Clc1oc(=O)c2ccccc2c1Cl
Show InChI InChI=1S/C9H4Cl2O2/c10-7-5-3-1-2-4-6(5)9(12)13-8(7)11/h1-4H
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n/an/a 1.00E+4n/an/an/an/a7.437



Technische Universität München



Assay Description
We selected several inhibitor structures and determined their apparent IC50 by competitive ABPP.


ACS Chem Biol 10: 2325-33 (2015)

More data for this
Ligand-Target Pair
Rhomboid protease (EcGlpG)


(Escherichia coli (Enterobacteria))
BDBM50199883
PNG
(3,4‐Dichloroisocoumarin (2) | 3,4-Dichloro-i...)
Show SMILES Clc1oc(=O)c2ccccc2c1Cl
Show InChI InChI=1S/C9H4Cl2O2/c10-7-5-3-1-2-4-6(5)9(12)13-8(7)11/h1-4H
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n/an/a 1.90E+4n/an/an/an/a7.437



Technische Universität München



Assay Description
We selected several inhibitor structures and determined their apparent IC50 by competitive ABPP.


ACS Chem Biol 10: 2325-33 (2015)

More data for this
Ligand-Target Pair
Rhomboid protease (HiGlpG)


(Haemophilus influenzae (g-Proteobacteria))
BDBM50199883
PNG
(3,4‐Dichloroisocoumarin (2) | 3,4-Dichloro-i...)
Show SMILES Clc1oc(=O)c2ccccc2c1Cl
Show InChI InChI=1S/C9H4Cl2O2/c10-7-5-3-1-2-4-6(5)9(12)13-8(7)11/h1-4H
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n/an/a 660n/an/an/an/a7.437



Technische Universität München



Assay Description
We selected several inhibitor structures and determined their apparent IC50 by competitive ABPP.


ACS Chem Biol 10: 2325-33 (2015)

More data for this
Ligand-Target Pair
Rhomboid protease (BsYqgP)


(Bacillus subtilis (Firmicutes))
BDBM50199883
PNG
(3,4‐Dichloroisocoumarin (2) | 3,4-Dichloro-i...)
Show SMILES Clc1oc(=O)c2ccccc2c1Cl
Show InChI InChI=1S/C9H4Cl2O2/c10-7-5-3-1-2-4-6(5)9(12)13-8(7)11/h1-4H
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n/an/a 4.10E+3n/an/an/an/a7.437



Technische Universität München



Assay Description
We selected several inhibitor structures and determined their apparent IC50 by competitive ABPP.


ACS Chem Biol 10: 2325-33 (2015)

More data for this
Ligand-Target Pair
Rhomboid protease (MmRHBDL1)


(Mus musculus (Mouse))
BDBM50199883
PNG
(3,4‐Dichloroisocoumarin (2) | 3,4-Dichloro-i...)
Show SMILES Clc1oc(=O)c2ccccc2c1Cl
Show InChI InChI=1S/C9H4Cl2O2/c10-7-5-3-1-2-4-6(5)9(12)13-8(7)11/h1-4H
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n/an/a 2.80E+4n/an/an/an/a7.437



Technische Universität München



Assay Description
We selected several inhibitor structures and determined their apparent IC50 by competitive ABPP.


ACS Chem Biol 10: 2325-33 (2015)

More data for this
Ligand-Target Pair
Rhomboid protease (MmRHBDL3)


(Mus musculus (Mouse))
BDBM50199883
PNG
(3,4‐Dichloroisocoumarin (2) | 3,4-Dichloro-i...)
Show SMILES Clc1oc(=O)c2ccccc2c1Cl
Show InChI InChI=1S/C9H4Cl2O2/c10-7-5-3-1-2-4-6(5)9(12)13-8(7)11/h1-4H
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n/an/a 7.00E+4n/an/an/an/a7.437



Technische Universität München



Assay Description
We selected several inhibitor structures and determined their apparent IC50 by competitive ABPP.


ACS Chem Biol 10: 2325-33 (2015)

More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50199883
PNG
(3,4‐Dichloroisocoumarin (2) | 3,4-Dichloro-i...)
Show SMILES Clc1oc(=O)c2ccccc2c1Cl
Show InChI InChI=1S/C9H4Cl2O2/c10-7-5-3-1-2-4-6(5)9(12)13-8(7)11/h1-4H
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n/an/a 3.00E+3n/an/an/an/an/an/a



Gilead Sciences, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human leukocyte elastase using [14C]GS7340 substrate


Antimicrob Agents Chemother 51: 543-50 (2007)

More data for this
Ligand-Target Pair
Carboxylesterase


(Sus scrofa)
BDBM50199883
PNG
(3,4‐Dichloroisocoumarin (2) | 3,4-Dichloro-i...)
Show SMILES Clc1oc(=O)c2ccccc2c1Cl
Show InChI InChI=1S/C9H4Cl2O2/c10-7-5-3-1-2-4-6(5)9(12)13-8(7)11/h1-4H
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n/an/a>2.50E+5n/an/an/an/an/an/a



Gilead Sciences, Inc.

Curated by ChEMBL


Assay Description
Inhibition of porcine liver carboxylesterase using [14C]GS7340 substrate


Antimicrob Agents Chemother 51: 543-50 (2007)

More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50199883
PNG
(3,4‐Dichloroisocoumarin (2) | 3,4-Dichloro-i...)
Show SMILES Clc1oc(=O)c2ccccc2c1Cl
Show InChI InChI=1S/C9H4Cl2O2/c10-7-5-3-1-2-4-6(5)9(12)13-8(7)11/h1-4H
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n/an/a 100n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
The compound was evaluated in vitro for the inhibition of human leukocyte elastase(HLE)


Bioorg Med Chem Lett 3: 2547-2552 (1993)

More data for this
Ligand-Target Pair
Elastase 2A


(Rattus norvegicus)
BDBM50199883
PNG
(3,4‐Dichloroisocoumarin (2) | 3,4-Dichloro-i...)
Show SMILES Clc1oc(=O)c2ccccc2c1Cl
Show InChI InChI=1S/C9H4Cl2O2/c10-7-5-3-1-2-4-6(5)9(12)13-8(7)11/h1-4H
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n/an/a 700n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
The compound was evaluated in vitro for the inhibition of rat leukocyte elastase(RLE)


Bioorg Med Chem Lett 3: 2547-2552 (1993)

More data for this
Ligand-Target Pair
Pancreatic elastase


(Sus scrofa)
BDBM50199883
PNG
(3,4‐Dichloroisocoumarin (2) | 3,4-Dichloro-i...)
Show SMILES Clc1oc(=O)c2ccccc2c1Cl
Show InChI InChI=1S/C9H4Cl2O2/c10-7-5-3-1-2-4-6(5)9(12)13-8(7)11/h1-4H
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n/an/a 800n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
The compound was evaluated in vitro for the inhibition of pancreatitic porcine elastase(PPE)


Bioorg Med Chem Lett 3: 2547-2552 (1993)

More data for this
Ligand-Target Pair
Rhomboid protease (AaROM)


(Aquifex aeolicus (Aquificales))
BDBM50199883
PNG
(3,4‐Dichloroisocoumarin (2) | 3,4-Dichloro-i...)
Show SMILES Clc1oc(=O)c2ccccc2c1Cl
Show InChI InChI=1S/C9H4Cl2O2/c10-7-5-3-1-2-4-6(5)9(12)13-8(7)11/h1-4H
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PubMed
n/an/a 1.10E+3n/an/an/an/a7.437



Technische Universität München



Assay Description
We selected several inhibitor structures and determined their apparent IC50 by competitive ABPP.


ACS Chem Biol 10: 2325-33 (2015)

More data for this
Ligand-Target Pair