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BDBM50260725 4H-thieno[3,2-b]pyrrole-5-carboxylic acid::CHEMBL507614

SMILES: OC(=O)c1cc2sccc2[nH]1

InChI Key: InChIKey=PMHDSACGRKBACK-UHFFFAOYSA-N

Data: 1 KI  11 IC50  6 Kd

PDB links: 3 PDB IDs match 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 = 50260725   
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
D-Amino Acid Oxidase (DAAO)


(Homo sapiens (human))
BDBM50260725
PNG
(4H-thieno[3,2-b]pyrrole-5-carboxylic acid | CHEMBL...)
Show SMILES OC(=O)c1cc2sccc2[nH]1
Show InChI InChI=1S/C7H5NO2S/c9-7(10)5-3-6-4(8-5)1-2-11-6/h1-3,8H,(H,9,10)
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3.5n/an/an/an/an/an/an/an/a



Sunovion Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Competitive inhibition of human recombinant DAAO by Michaelis-Menten plot analysis in presence of D-serine


J Med Chem 56: 3710-24 (2013)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
D-Amino Acid Oxidase (DAAO)


(Homo sapiens (human))
BDBM50260725
PNG
(4H-thieno[3,2-b]pyrrole-5-carboxylic acid | CHEMBL...)
Show SMILES OC(=O)c1cc2sccc2[nH]1
Show InChI InChI=1S/C7H5NO2S/c9-7(10)5-3-6-4(8-5)1-2-11-6/h1-3,8H,(H,9,10)
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n/an/a 1.40n/an/an/an/an/an/a



Astellas Pharma Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DAAO after 30 mins by plate reader analysis


J Med Chem 56: 3582-92 (2013)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50260725
PNG
(4H-thieno[3,2-b]pyrrole-5-carboxylic acid | CHEMBL...)
Show SMILES OC(=O)c1cc2sccc2[nH]1
Show InChI InChI=1S/C7H5NO2S/c9-7(10)5-3-6-4(8-5)1-2-11-6/h1-3,8H,(H,9,10)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Merck Sharp & Dohme

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 (unknown origin)


Bioorg Med Chem Lett 18: 3386-91 (2008)

More data for this
Ligand-Target Pair
D-Amino Acid Oxidase (DAAO)


(Homo sapiens (human))
BDBM50260725
PNG
(4H-thieno[3,2-b]pyrrole-5-carboxylic acid | CHEMBL...)
Show SMILES OC(=O)c1cc2sccc2[nH]1
Show InChI InChI=1S/C7H5NO2S/c9-7(10)5-3-6-4(8-5)1-2-11-6/h1-3,8H,(H,9,10)
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n/an/a 11.9n/an/an/an/an/an/a



Abbott Healthcare Products B.V.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DAAO expressed in Escherichia coli assessed as H2O2 production from D-serine degradation after 30 mins by fluorescenc...


Eur J Med Chem 46: 4808-19 (2011)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
D-Amino Acid Oxidase (DAAO)


(Homo sapiens (human))
BDBM50260725
PNG
(4H-thieno[3,2-b]pyrrole-5-carboxylic acid | CHEMBL...)
Show SMILES OC(=O)c1cc2sccc2[nH]1
Show InChI InChI=1S/C7H5NO2S/c9-7(10)5-3-6-4(8-5)1-2-11-6/h1-3,8H,(H,9,10)
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n/an/a 145n/an/an/an/an/an/a



Abbott Healthcare Products B.V.

Curated by ChEMBL


Assay Description
Inhibition of human DAAO


Eur J Med Chem 46: 4808-19 (2011)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
D-Amino Acid Oxidase (DAAO)


(Homo sapiens (human))
BDBM50260725
PNG
(4H-thieno[3,2-b]pyrrole-5-carboxylic acid | CHEMBL...)
Show SMILES OC(=O)c1cc2sccc2[nH]1
Show InChI InChI=1S/C7H5NO2S/c9-7(10)5-3-6-4(8-5)1-2-11-6/h1-3,8H,(H,9,10)
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n/an/an/a 19n/an/an/an/an/a



Abbott Healthcare Products B.V.

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant DAAO by isothermal titration calorimeter analysis


Eur J Med Chem 46: 4808-19 (2011)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
D-Amino Acid Oxidase (DAAO)


(Homo sapiens (human))
BDBM50260725
PNG
(4H-thieno[3,2-b]pyrrole-5-carboxylic acid | CHEMBL...)
Show SMILES OC(=O)c1cc2sccc2[nH]1
Show InChI InChI=1S/C7H5NO2S/c9-7(10)5-3-6-4(8-5)1-2-11-6/h1-3,8H,(H,9,10)
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n/an/an/a 6n/an/an/an/an/a



Abbott Healthcare Products B.V.

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant DAAO by kinetic study scintillation proximity assay


Eur J Med Chem 46: 4808-19 (2011)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
D-Amino Acid Oxidase (DAAO)


(Homo sapiens (human))
BDBM50260725
PNG
(4H-thieno[3,2-b]pyrrole-5-carboxylic acid | CHEMBL...)
Show SMILES OC(=O)c1cc2sccc2[nH]1
Show InChI InChI=1S/C7H5NO2S/c9-7(10)5-3-6-4(8-5)1-2-11-6/h1-3,8H,(H,9,10)
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n/an/an/a 33n/an/an/an/an/a



Abbott Healthcare Products B.V.

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant DAAO by steady state study scintillation proximity assay


Eur J Med Chem 46: 4808-19 (2011)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
D-Amino Acid Oxidase (DAAO)


(Homo sapiens (human))
BDBM50260725
PNG
(4H-thieno[3,2-b]pyrrole-5-carboxylic acid | CHEMBL...)
Show SMILES OC(=O)c1cc2sccc2[nH]1
Show InChI InChI=1S/C7H5NO2S/c9-7(10)5-3-6-4(8-5)1-2-11-6/h1-3,8H,(H,9,10)
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n/an/a 5.40n/an/an/an/an/an/a



Sunovion Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of DAAO (unknown origin)


J Med Chem 56: 3710-24 (2013)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
D-Amino Acid Oxidase (DAAO)


(Homo sapiens (human))
BDBM50260725
PNG
(4H-thieno[3,2-b]pyrrole-5-carboxylic acid | CHEMBL...)
Show SMILES OC(=O)c1cc2sccc2[nH]1
Show InChI InChI=1S/C7H5NO2S/c9-7(10)5-3-6-4(8-5)1-2-11-6/h1-3,8H,(H,9,10)
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n/an/a 5.40n/an/an/an/an/an/a



Sunovion Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Competitive inhibition of human recombinant DAAO after 1 hr by coupled enzyme assay in presence of D-serine


J Med Chem 56: 3710-24 (2013)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
D-Amino Acid Oxidase (DAAO)


(Homo sapiens (human))
BDBM50260725
PNG
(4H-thieno[3,2-b]pyrrole-5-carboxylic acid | CHEMBL...)
Show SMILES OC(=O)c1cc2sccc2[nH]1
Show InChI InChI=1S/C7H5NO2S/c9-7(10)5-3-6-4(8-5)1-2-11-6/h1-3,8H,(H,9,10)
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n/an/an/a 7.00E+3n/an/an/an/an/a



Sunovion Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant DAAO by stopped flow spectrophotometric analysis in presence of FAD


J Med Chem 56: 3710-24 (2013)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
D-Amino Acid Oxidase (DAAO)


(Homo sapiens (human))
BDBM50260725
PNG
(4H-thieno[3,2-b]pyrrole-5-carboxylic acid | CHEMBL...)
Show SMILES OC(=O)c1cc2sccc2[nH]1
Show InChI InChI=1S/C7H5NO2S/c9-7(10)5-3-6-4(8-5)1-2-11-6/h1-3,8H,(H,9,10)
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n/an/an/a 130n/an/an/an/an/a



Sunovion Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant DAAO at 490 nm spectral modification by spectrophotometric analysis in presence of FAD


J Med Chem 56: 3710-24 (2013)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
D-Amino Acid Oxidase (DAAO)


(Homo sapiens (human))
BDBM50260725
PNG
(4H-thieno[3,2-b]pyrrole-5-carboxylic acid | CHEMBL...)
Show SMILES OC(=O)c1cc2sccc2[nH]1
Show InChI InChI=1S/C7H5NO2S/c9-7(10)5-3-6-4(8-5)1-2-11-6/h1-3,8H,(H,9,10)
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n/an/an/a 2.50E+3n/an/an/an/an/a



Sunovion Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant DAAO at 520 nm spectral modification by spectrophotometric analysis in presence of FAD


J Med Chem 56: 3710-24 (2013)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
D-aspartate oxidase


(Bos taurus)
BDBM50260725
PNG
(4H-thieno[3,2-b]pyrrole-5-carboxylic acid | CHEMBL...)
Show SMILES OC(=O)c1cc2sccc2[nH]1
Show InChI InChI=1S/C7H5NO2S/c9-7(10)5-3-6-4(8-5)1-2-11-6/h1-3,8H,(H,9,10)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Abbott Healthcare Products B.V.

Curated by ChEMBL


Assay Description
Inhibition of bovine recombinant DASPO expressed in Escherichia coli preincubated for 15 mins by fluorescence assay


Eur J Med Chem 46: 4808-19 (2011)

More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50260725
PNG
(4H-thieno[3,2-b]pyrrole-5-carboxylic acid | CHEMBL...)
Show SMILES OC(=O)c1cc2sccc2[nH]1
Show InChI InChI=1S/C7H5NO2S/c9-7(10)5-3-6-4(8-5)1-2-11-6/h1-3,8H,(H,9,10)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Abbott Healthcare Products B.V.

Curated by ChEMBL


Assay Description
Inhibition of human ERG expressed in HEK293 cells by whole cell voltage patch clamp technique


Eur J Med Chem 46: 4808-19 (2011)

More data for this
Ligand-Target Pair
D-Amino Acid Oxidase (DAAO)


(Homo sapiens (human))
BDBM50260725
PNG
(4H-thieno[3,2-b]pyrrole-5-carboxylic acid | CHEMBL...)
Show SMILES OC(=O)c1cc2sccc2[nH]1
Show InChI InChI=1S/C7H5NO2S/c9-7(10)5-3-6-4(8-5)1-2-11-6/h1-3,8H,(H,9,10)
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n/an/a 147n/an/an/an/an/an/a



Astellas Pharma Inc.

Curated by ChEMBL


Assay Description
Inhibition of DAAO (unknown origin) by cell based assay


J Med Chem 56: 3582-92 (2013)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
D-Amino Acid Oxidase (DAAO)


(Homo sapiens (human))
BDBM50260725
PNG
(4H-thieno[3,2-b]pyrrole-5-carboxylic acid | CHEMBL...)
Show SMILES OC(=O)c1cc2sccc2[nH]1
Show InChI InChI=1S/C7H5NO2S/c9-7(10)5-3-6-4(8-5)1-2-11-6/h1-3,8H,(H,9,10)
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n/an/a 245n/an/an/an/an/an/a



Merck Sharp & Dohme

Curated by ChEMBL


Assay Description
Inhibition of human DAO


Bioorg Med Chem Lett 18: 3386-91 (2008)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50260725
PNG
(4H-thieno[3,2-b]pyrrole-5-carboxylic acid | CHEMBL...)
Show SMILES OC(=O)c1cc2sccc2[nH]1
Show InChI InChI=1S/C7H5NO2S/c9-7(10)5-3-6-4(8-5)1-2-11-6/h1-3,8H,(H,9,10)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Merck Sharp & Dohme

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin)


Bioorg Med Chem Lett 18: 3386-91 (2008)

More data for this
Ligand-Target Pair