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Compile Data Set for Download or QSAR

Found 173 hits with Last Name = 'cauwenberghs' and Initial = 's'   
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
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))
BDBM310195
PNG
((-)-(R)-3-(5-fluoro-1H- indol-3-yl)pyrrolidine- 2,...)
Show SMILES Fc1ccc2[nH]cc([C@H]3CC(=O)NC3=O)c2c1 |r|
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n/an/a 120n/an/an/an/an/an/a



University of Tampere



Assay Description
The compounds of the present invention inhibit the enzymatic activity of human IDO1.To measure enzymatic activity of human IDO1, the reaction mixture...


J Med Chem 52: 646-54 (2009)


BindingDB Entry DOI: 10.7270/Q2959KW7
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))
BDBM310195
PNG
((-)-(R)-3-(5-fluoro-1H- indol-3-yl)pyrrolidine- 2,...)
Show SMILES Fc1ccc2[nH]cc([C@H]3CC(=O)NC3=O)c2c1 |r|
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n/an/a 120n/an/an/an/an/an/a



ITEOS THERAPEUTICS

US Patent


Assay Description
To measure enzymatic activity of human IDO1, the reaction mixture contained (final concentrations) potassium phosphate buffer (50 mM, pH 6.5), ascorb...


US Patent US9603836 (2017)


BindingDB Entry DOI: 10.7270/Q2MK6FZ8
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))
BDBM310195
PNG
((-)-(R)-3-(5-fluoro-1H- indol-3-yl)pyrrolidine- 2,...)
Show SMILES Fc1ccc2[nH]cc([C@H]3CC(=O)NC3=O)c2c1 |r|
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Pfizer Inc.; iTEOS THERAPEUTICS

US Patent


Assay Description
To measure enzymatic activity of human IDO1, the reaction mixture contained (final concentrations) potassium phosphate buffer (50 mM, pH 6.5), ascorb...


US Patent US10945994 (2021)


BindingDB Entry DOI: 10.7270/Q25D8W03
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))
BDBM310195
PNG
((-)-(R)-3-(5-fluoro-1H- indol-3-yl)pyrrolidine- 2,...)
Show SMILES Fc1ccc2[nH]cc([C@H]3CC(=O)NC3=O)c2c1 |r|
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iTeos Therapeutics

Curated by ChEMBL


Assay Description
Inhibition of human recombinant IDO-1 using L-Trp as substrate after 15 mins by PDMAB-based assay


J Med Chem 60: 9617-9629 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00974
BindingDB Entry DOI: 10.7270/Q2ZP48M3
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))
BDBM309529
PNG
(3-(5-fluoro-1H-indol-3- yl)pyrrolidine-2,5-dione |...)
Show SMILES Fc1ccc2[nH]cc(C3CC(=O)NC3=O)c2c1
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University of Tampere



Assay Description
The compounds of the present invention inhibit the enzymatic activity of human IDO1.To measure enzymatic activity of human IDO1, the reaction mixture...


J Med Chem 52: 646-54 (2009)


BindingDB Entry DOI: 10.7270/Q2959KW7
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))
BDBM309529
PNG
(3-(5-fluoro-1H-indol-3- yl)pyrrolidine-2,5-dione |...)
Show SMILES Fc1ccc2[nH]cc(C3CC(=O)NC3=O)c2c1
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n/an/a 150n/an/an/an/an/an/a



ITEOS THERAPEUTICS

US Patent


Assay Description
To measure enzymatic activity of human IDO1, the reaction mixture contained (final concentrations) potassium phosphate buffer (50 mM, pH 6.5), ascorb...


US Patent US9603836 (2017)


BindingDB Entry DOI: 10.7270/Q2MK6FZ8
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))
BDBM309529
PNG
(3-(5-fluoro-1H-indol-3- yl)pyrrolidine-2,5-dione |...)
Show SMILES Fc1ccc2[nH]cc(C3CC(=O)NC3=O)c2c1
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Pfizer Inc.; iTEOS THERAPEUTICS

US Patent


Assay Description
To measure enzymatic activity of human IDO1, the reaction mixture contained (final concentrations) potassium phosphate buffer (50 mM, pH 6.5), ascorb...


US Patent US10945994 (2021)


BindingDB Entry DOI: 10.7270/Q25D8W03
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))
BDBM309529
PNG
(3-(5-fluoro-1H-indol-3- yl)pyrrolidine-2,5-dione |...)
Show SMILES Fc1ccc2[nH]cc(C3CC(=O)NC3=O)c2c1
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iTeos Therapeutics

Curated by ChEMBL


Assay Description
Inhibition of human recombinant IDO-1 using L-Trp as substrate after 15 mins by PDMAB-based assay


J Med Chem 60: 9617-9629 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00974
BindingDB Entry DOI: 10.7270/Q2ZP48M3
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))
BDBM310195
PNG
((-)-(R)-3-(5-fluoro-1H- indol-3-yl)pyrrolidine- 2,...)
Show SMILES Fc1ccc2[nH]cc([C@H]3CC(=O)NC3=O)c2c1 |r|
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n/an/a 200n/an/an/an/an/an/a



Pfizer Inc.; iTEOS THERAPEUTICS

US Patent


Assay Description
To measure enzymatic activity of human IDO1, the reaction mixture contained (final concentrations) potassium phosphate buffer (50 mM, pH 6.5), ascorb...


US Patent US10945994 (2021)


BindingDB Entry DOI: 10.7270/Q25D8W03
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Indoleamine 2,3-dioxygenase 1


(Dog)
BDBM310195
PNG
((-)-(R)-3-(5-fluoro-1H- indol-3-yl)pyrrolidine- 2,...)
Show SMILES Fc1ccc2[nH]cc([C@H]3CC(=O)NC3=O)c2c1 |r|
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Pfizer Inc.; iTEOS THERAPEUTICS

US Patent


Assay Description
To measure enzymatic activity of human IDO1, the reaction mixture contained (final concentrations) potassium phosphate buffer (50 mM, pH 6.5), ascorb...


US Patent US10945994 (2021)


BindingDB Entry DOI: 10.7270/Q25D8W03
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))
BDBM310195
PNG
((-)-(R)-3-(5-fluoro-1H- indol-3-yl)pyrrolidine- 2,...)
Show SMILES Fc1ccc2[nH]cc([C@H]3CC(=O)NC3=O)c2c1 |r|
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iTeos Therapeutics

Curated by ChEMBL


Assay Description
Inhibition of human recombinant IDO-1 using tryptophan as substrate after 22 mins by LC-MS/MS method


J Med Chem 60: 9617-9629 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00974
BindingDB Entry DOI: 10.7270/Q2ZP48M3
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))
BDBM309529
PNG
(3-(5-fluoro-1H-indol-3- yl)pyrrolidine-2,5-dione |...)
Show SMILES Fc1ccc2[nH]cc(C3CC(=O)NC3=O)c2c1
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n/an/a 210n/an/an/an/an/an/a



ITEOS THERAPEUTICS

US Patent


Assay Description
To measure enzymatic activity of human IDO1, the reaction mixture contained (final concentrations) potassium phosphate buffer (50 mM, pH 6.5), ascorb...


US Patent US9603836 (2017)


BindingDB Entry DOI: 10.7270/Q2MK6FZ8
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))
BDBM309529
PNG
(3-(5-fluoro-1H-indol-3- yl)pyrrolidine-2,5-dione |...)
Show SMILES Fc1ccc2[nH]cc(C3CC(=O)NC3=O)c2c1
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n/an/a 210n/an/an/an/an/an/a



University of Tampere



Assay Description
The compounds of the present invention inhibit the enzymatic activity of human IDO1.To measure enzymatic activity of human IDO1, the reaction mixture...


J Med Chem 52: 646-54 (2009)


BindingDB Entry DOI: 10.7270/Q2959KW7
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))
BDBM310197
PNG
(US10945994, Compound 2a | US9603836, Compound 2a |...)
Show SMILES Fc1ccc2[nH]cc([C@@H]3CC(=O)NC3=O)c2c1 |r|
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n/an/a 210n/an/an/an/an/an/a



Pfizer Inc.; iTEOS THERAPEUTICS

US Patent


Assay Description
To measure enzymatic activity of human IDO1, the reaction mixture contained (final concentrations) potassium phosphate buffer (50 mM, pH 6.5), ascorb...


US Patent US10945994 (2021)


BindingDB Entry DOI: 10.7270/Q25D8W03
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))
BDBM312073
PNG
(3-(6-bromo-5-fluoro- 1H-indol-3-yl)- pyrrolidine-2...)
Show SMILES Fc1cc2c(c[nH]c2cc1Br)C1CC(=O)NC1=O
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n/an/a 290n/an/an/an/an/an/a



ITEOS THERAPEUTICS

US Patent


Assay Description
To measure enzymatic activity of human IDO1, the reaction mixture contained (final concentrations) potassium phosphate buffer (50 mM, pH 6.5), ascorb...


US Patent US9603836 (2017)


BindingDB Entry DOI: 10.7270/Q2MK6FZ8
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))
BDBM312073
PNG
(3-(6-bromo-5-fluoro- 1H-indol-3-yl)- pyrrolidine-2...)
Show SMILES Fc1cc2c(c[nH]c2cc1Br)C1CC(=O)NC1=O
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University of Tampere



Assay Description
The compounds of the present invention inhibit the enzymatic activity of human IDO1.To measure enzymatic activity of human IDO1, the reaction mixture...


J Med Chem 52: 646-54 (2009)


BindingDB Entry DOI: 10.7270/Q2959KW7
More data for this
Ligand-Target Pair
Tryptophan 2,3-dioxygenase


(Homo sapiens (Human))
BDBM339961
PNG
(5-(6-fluoro-1H-indol-3-yl)-N- methylpyridin-2-amin...)
Show SMILES CNc1ccc(cn1)-c1c[nH]c2cc(F)ccc12
Show InChI InChI=1S/C14H12FN3/c1-16-14-5-2-9(7-18-14)12-8-17-13-6-10(15)3-4-11(12)13/h2-8,17H,1H3,(H,16,18)
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n/an/a 290n/an/an/an/an/an/a



iTeos Therapeutics

US Patent


Assay Description
The compounds of formula I inhibit the enzymatic activity of human TDO2.To measure the TDO2 activity, the procedure described in Dolusic et al. J. Me...


US Patent US9758505 (2017)


BindingDB Entry DOI: 10.7270/Q20V8FW9
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))
BDBM312073
PNG
(3-(6-bromo-5-fluoro- 1H-indol-3-yl)- pyrrolidine-2...)
Show SMILES Fc1cc2c(c[nH]c2cc1Br)C1CC(=O)NC1=O
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n/an/a 290n/an/an/an/an/an/a



iTeos Therapeutics

Curated by ChEMBL


Assay Description
Inhibition of human recombinant IDO-1 using L-Trp as substrate after 15 mins by PDMAB-based assay


J Med Chem 60: 9617-9629 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00974
BindingDB Entry DOI: 10.7270/Q2ZP48M3
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))
BDBM312076
PNG
(3-(5-bromo-1H-indol-3- yl)pyrrolidine-2,5-dione | ...)
Show SMILES Brc1ccc2[nH]cc(C3CC(=O)NC3=O)c2c1
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n/an/a 370n/an/an/an/an/an/a



iTeos Therapeutics

Curated by ChEMBL


Assay Description
Inhibition of human recombinant IDO-1 using L-Trp as substrate after 15 mins by PDMAB-based assay


J Med Chem 60: 9617-9629 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00974
BindingDB Entry DOI: 10.7270/Q2ZP48M3
More data for this
Ligand-Target Pair
Tryptophan 2,3-dioxygenase


(Homo sapiens (Human))
BDBM339928
PNG
(6-fluoro-3-(6-methylpyridin-3- yl)-1H-indole | US9...)
Show SMILES Cc1ccc(cn1)-c1c[nH]c2cc(F)ccc12
Show InChI InChI=1S/C14H11FN2/c1-9-2-3-10(7-16-9)13-8-17-14-6-11(15)4-5-12(13)14/h2-8,17H,1H3
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n/an/a 370n/an/an/an/an/an/a



iTeos Therapeutics

US Patent


Assay Description
The compounds of formula I inhibit the enzymatic activity of human TDO2.To measure the TDO2 activity, the procedure described in Dolusic et al. J. Me...


US Patent US9758505 (2017)


BindingDB Entry DOI: 10.7270/Q20V8FW9
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))
BDBM312076
PNG
(3-(5-bromo-1H-indol-3- yl)pyrrolidine-2,5-dione | ...)
Show SMILES Brc1ccc2[nH]cc(C3CC(=O)NC3=O)c2c1
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n/an/a 370n/an/an/an/an/an/a



University of Tampere



Assay Description
The compounds of the present invention inhibit the enzymatic activity of human IDO1.To measure enzymatic activity of human IDO1, the reaction mixture...


J Med Chem 52: 646-54 (2009)


BindingDB Entry DOI: 10.7270/Q2959KW7
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))
BDBM312076
PNG
(3-(5-bromo-1H-indol-3- yl)pyrrolidine-2,5-dione | ...)
Show SMILES Brc1ccc2[nH]cc(C3CC(=O)NC3=O)c2c1
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n/an/a 370n/an/an/an/an/an/a



ITEOS THERAPEUTICS

US Patent


Assay Description
To measure enzymatic activity of human IDO1, the reaction mixture contained (final concentrations) potassium phosphate buffer (50 mM, pH 6.5), ascorb...


US Patent US9603836 (2017)


BindingDB Entry DOI: 10.7270/Q2MK6FZ8
More data for this
Ligand-Target Pair
Tryptophan 2,3-dioxygenase


(Homo sapiens (Human))
BDBM339940
PNG
(5-(6-fluoro-1H-indol-3-yl)- N,N-dimethylpyridin-2-...)
Show SMILES CN(C)c1ccc(cn1)-c1c[nH]c2cc(F)ccc12
Show InChI InChI=1S/C15H14FN3/c1-19(2)15-6-3-10(8-18-15)13-9-17-14-7-11(16)4-5-12(13)14/h3-9,17H,1-2H3
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n/an/a 380n/an/an/an/an/an/a



iTeos Therapeutics

US Patent


Assay Description
The compounds of formula I inhibit the enzymatic activity of human TDO2.To measure the TDO2 activity, the procedure described in Dolusic et al. J. Me...


US Patent US9758505 (2017)


BindingDB Entry DOI: 10.7270/Q20V8FW9
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))
BDBM309529
PNG
(3-(5-fluoro-1H-indol-3- yl)pyrrolidine-2,5-dione |...)
Show SMILES Fc1ccc2[nH]cc(C3CC(=O)NC3=O)c2c1
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n/an/a 410n/an/an/an/an/an/a



Pfizer Inc.; iTEOS THERAPEUTICS

US Patent


Assay Description
To measure enzymatic activity of human IDO1, the reaction mixture contained (final concentrations) potassium phosphate buffer (50 mM, pH 6.5), ascorb...


US Patent US10945994 (2021)


BindingDB Entry DOI: 10.7270/Q25D8W03
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))
BDBM309529
PNG
(3-(5-fluoro-1H-indol-3- yl)pyrrolidine-2,5-dione |...)
Show SMILES Fc1ccc2[nH]cc(C3CC(=O)NC3=O)c2c1
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iTeos Therapeutics

Curated by ChEMBL


Assay Description
Inhibition of human recombinant IDO-1 using tryptophan as substrate after 22 mins by LC-MS/MS method


J Med Chem 60: 9617-9629 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00974
BindingDB Entry DOI: 10.7270/Q2ZP48M3
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))
BDBM312084
PNG
(3-(6-bromo-1H-indol-3- yl)pyrrolidine-2,5-dione | ...)
Show SMILES Brc1ccc2c(c[nH]c2c1)C1CC(=O)NC1=O
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n/an/a 420n/an/an/an/an/an/a



ITEOS THERAPEUTICS

US Patent


Assay Description
To measure enzymatic activity of human IDO1, the reaction mixture contained (final concentrations) potassium phosphate buffer (50 mM, pH 6.5), ascorb...


US Patent US9603836 (2017)


BindingDB Entry DOI: 10.7270/Q2MK6FZ8
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))
BDBM312084
PNG
(3-(6-bromo-1H-indol-3- yl)pyrrolidine-2,5-dione | ...)
Show SMILES Brc1ccc2c(c[nH]c2c1)C1CC(=O)NC1=O
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University of Tampere



Assay Description
The compounds of the present invention inhibit the enzymatic activity of human IDO1.To measure enzymatic activity of human IDO1, the reaction mixture...


J Med Chem 52: 646-54 (2009)


BindingDB Entry DOI: 10.7270/Q2959KW7
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))
BDBM312084
PNG
(3-(6-bromo-1H-indol-3- yl)pyrrolidine-2,5-dione | ...)
Show SMILES Brc1ccc2c(c[nH]c2c1)C1CC(=O)NC1=O
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iTeos Therapeutics

Curated by ChEMBL


Assay Description
Inhibition of human recombinant IDO-1 using L-Trp as substrate after 15 mins by PDMAB-based assay


J Med Chem 60: 9617-9629 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00974
BindingDB Entry DOI: 10.7270/Q2ZP48M3
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))
BDBM312072
PNG
(3-(6-chloro-5-fluoro-1H- indol-3-yl)pyrrolidine- 2...)
Show SMILES Fc1cc2c(c[nH]c2cc1Cl)C1CC(=O)NC1=O
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n/an/a 490n/an/an/an/an/an/a



ITEOS THERAPEUTICS

US Patent


Assay Description
To measure enzymatic activity of human IDO1, the reaction mixture contained (final concentrations) potassium phosphate buffer (50 mM, pH 6.5), ascorb...


US Patent US9603836 (2017)


BindingDB Entry DOI: 10.7270/Q2MK6FZ8
More data for this
Ligand-Target Pair
Tryptophan 2,3-dioxygenase


(Homo sapiens (Human))
BDBM339957
PNG
(2-((5-(6-fluoro-1H-indol-3- yl)pyridin-2-yl)amino)...)
Show SMILES OCCNc1ccc(cn1)-c1c[nH]c2cc(F)ccc12
Show InChI InChI=1S/C15H14FN3O/c16-11-2-3-12-13(9-18-14(12)7-11)10-1-4-15(19-8-10)17-5-6-20/h1-4,7-9,18,20H,5-6H2,(H,17,19)
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n/an/a 490n/an/an/an/an/an/a



iTeos Therapeutics

US Patent


Assay Description
The compounds of formula I inhibit the enzymatic activity of human TDO2.To measure the TDO2 activity, the procedure described in Dolusic et al. J. Me...


US Patent US9758505 (2017)


BindingDB Entry DOI: 10.7270/Q20V8FW9
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))
BDBM312072
PNG
(3-(6-chloro-5-fluoro-1H- indol-3-yl)pyrrolidine- 2...)
Show SMILES Fc1cc2c(c[nH]c2cc1Cl)C1CC(=O)NC1=O
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University of Tampere



Assay Description
The compounds of the present invention inhibit the enzymatic activity of human IDO1.To measure enzymatic activity of human IDO1, the reaction mixture...


J Med Chem 52: 646-54 (2009)


BindingDB Entry DOI: 10.7270/Q2959KW7
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))
BDBM312072
PNG
(3-(6-chloro-5-fluoro-1H- indol-3-yl)pyrrolidine- 2...)
Show SMILES Fc1cc2c(c[nH]c2cc1Cl)C1CC(=O)NC1=O
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iTeos Therapeutics

Curated by ChEMBL


Assay Description
Inhibition of human recombinant IDO-1 using L-Trp as substrate after 15 mins by PDMAB-based assay


J Med Chem 60: 9617-9629 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00974
BindingDB Entry DOI: 10.7270/Q2ZP48M3
More data for this
Ligand-Target Pair
Tryptophan 2,3-dioxygenase


(Homo sapiens (Human))
BDBM339941
PNG
(4-(5-(6-fluoro-1H-indol-3- yl)pyridin-2-yl)morphol...)
Show SMILES Fc1ccc2c(c[nH]c2c1)-c1ccc(nc1)N1CCOCC1
Show InChI InChI=1S/C17H16FN3O/c18-13-2-3-14-15(11-19-16(14)9-13)12-1-4-17(20-10-12)21-5-7-22-8-6-21/h1-4,9-11,19H,5-8H2
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iTeos Therapeutics

US Patent


Assay Description
The compounds of formula I inhibit the enzymatic activity of human TDO2.To measure the TDO2 activity, the procedure described in Dolusic et al. J. Me...


US Patent US9758505 (2017)


BindingDB Entry DOI: 10.7270/Q20V8FW9
More data for this
Ligand-Target Pair
Tryptophan 2,3-dioxygenase


(Homo sapiens (Human))
BDBM339955
PNG
(N1-(5-(6-fluoro-1H-indol-3- yl)pyridin-2-yl)-N2,N2...)
Show SMILES CN(C)CCNc1ccc(cn1)-c1c[nH]c2cc(F)ccc12
Show InChI InChI=1S/C17H19FN4/c1-22(2)8-7-19-17-6-3-12(10-21-17)15-11-20-16-9-13(18)4-5-14(15)16/h3-6,9-11,20H,7-8H2,1-2H3,(H,19,21)
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iTeos Therapeutics

US Patent


Assay Description
The compounds of formula I inhibit the enzymatic activity of human TDO2.To measure the TDO2 activity, the procedure described in Dolusic et al. J. Me...


US Patent US9758505 (2017)


BindingDB Entry DOI: 10.7270/Q20V8FW9
More data for this
Ligand-Target Pair
Tryptophan 2,3-dioxygenase


(Homo sapiens (Human))
BDBM339929
PNG
(6-fluoro-3-(6-(piperidin-4- yloxy)pyridin-3-yl)-1H...)
Show SMILES Fc1ccc2c(c[nH]c2c1)-c1ccc(OC2CCNCC2)nc1
Show InChI InChI=1S/C18H18FN3O/c19-13-2-3-15-16(11-21-17(15)9-13)12-1-4-18(22-10-12)23-14-5-7-20-8-6-14/h1-4,9-11,14,20-21H,5-8H2
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iTeos Therapeutics

US Patent


Assay Description
The compounds of formula I inhibit the enzymatic activity of human TDO2.To measure the TDO2 activity, the procedure described in Dolusic et al. J. Me...


US Patent US9758505 (2017)


BindingDB Entry DOI: 10.7270/Q20V8FW9
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))
BDBM389161
PNG
((R)-3-(6-chloro-5- fluoro-1H-indol-3-yl) pyrrolidi...)
Show SMILES Fc1cc2c(c[nH]c2cc1Cl)[C@H]1CC(=O)NC1=O |r|
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iTeos Therapeutics

Curated by ChEMBL


Assay Description
Inhibition of human recombinant IDO-1 using L-Trp as substrate after 15 mins by PDMAB-based assay


J Med Chem 60: 9617-9629 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00974
BindingDB Entry DOI: 10.7270/Q2ZP48M3
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Dog)
BDBM309529
PNG
(3-(5-fluoro-1H-indol-3- yl)pyrrolidine-2,5-dione |...)
Show SMILES Fc1ccc2[nH]cc(C3CC(=O)NC3=O)c2c1
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n/an/a 590n/an/an/an/an/an/a



Pfizer Inc.; iTEOS THERAPEUTICS

US Patent


Assay Description
To measure enzymatic activity of human IDO1, the reaction mixture contained (final concentrations) potassium phosphate buffer (50 mM, pH 6.5), ascorb...


US Patent US10945994 (2021)


BindingDB Entry DOI: 10.7270/Q25D8W03
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))
BDBM312074
PNG
((R)-3-(6-bromo-5- fluoro-1H-indol-3-yl)- pyrrolidi...)
Show SMILES Fc1cc2c(c[nH]c2cc1Br)[C@H]1CC(=O)NC1=O |r|
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University of Tampere



Assay Description
The compounds of the present invention inhibit the enzymatic activity of human IDO1.To measure enzymatic activity of human IDO1, the reaction mixture...


J Med Chem 52: 646-54 (2009)


BindingDB Entry DOI: 10.7270/Q2959KW7
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))
BDBM312074
PNG
((R)-3-(6-bromo-5- fluoro-1H-indol-3-yl)- pyrrolidi...)
Show SMILES Fc1cc2c(c[nH]c2cc1Br)[C@H]1CC(=O)NC1=O |r|
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n/an/a 620n/an/an/an/an/an/a



iTeos Therapeutics

Curated by ChEMBL


Assay Description
Inhibition of human recombinant IDO-1 using L-Trp as substrate after 15 mins by PDMAB-based assay


J Med Chem 60: 9617-9629 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00974
BindingDB Entry DOI: 10.7270/Q2ZP48M3
More data for this
Ligand-Target Pair
Tryptophan 2,3-dioxygenase


(Homo sapiens (Human))
BDBM339953
PNG
(N-(3-((5-(6-fluoro-1H-indol-3- yl)pyridin-2-yl)ami...)
Show SMILES CS(=O)(=O)NCCCNc1ccc(cn1)-c1c[nH]c2cc(F)ccc12
Show InChI InChI=1S/C17H19FN4O2S/c1-25(23,24)22-8-2-7-19-17-6-3-12(10-21-17)15-11-20-16-9-13(18)4-5-14(15)16/h3-6,9-11,20,22H,2,7-8H2,1H3,(H,19,21)
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n/an/a 620n/an/an/an/an/an/a



iTeos Therapeutics

US Patent


Assay Description
The compounds of formula I inhibit the enzymatic activity of human TDO2.To measure the TDO2 activity, the procedure described in Dolusic et al. J. Me...


US Patent US9758505 (2017)


BindingDB Entry DOI: 10.7270/Q20V8FW9
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))
BDBM312074
PNG
((R)-3-(6-bromo-5- fluoro-1H-indol-3-yl)- pyrrolidi...)
Show SMILES Fc1cc2c(c[nH]c2cc1Br)[C@H]1CC(=O)NC1=O |r|
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n/an/a 620n/an/an/an/an/an/a



ITEOS THERAPEUTICS

US Patent


Assay Description
To measure enzymatic activity of human IDO1, the reaction mixture contained (final concentrations) potassium phosphate buffer (50 mM, pH 6.5), ascorb...


US Patent US9603836 (2017)


BindingDB Entry DOI: 10.7270/Q2MK6FZ8
More data for this
Ligand-Target Pair
Tryptophan 2,3-dioxygenase


(Homo sapiens (Human))
BDBM339950
PNG
(5-(6-fluoro-1H-indol-3-yl)-N- (1-(methylsulfonyl)p...)
Show SMILES CS(=O)(=O)N1CCC(CC1)Nc1ccc(cn1)-c1c[nH]c2cc(F)ccc12
Show InChI InChI=1S/C19H21FN4O2S/c1-27(25,26)24-8-6-15(7-9-24)23-19-5-2-13(11-22-19)17-12-21-18-10-14(20)3-4-16(17)18/h2-5,10-12,15,21H,6-9H2,1H3,(H,22,23)
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iTeos Therapeutics

US Patent


Assay Description
The compounds of formula I inhibit the enzymatic activity of human TDO2.To measure the TDO2 activity, the procedure described in Dolusic et al. J. Me...


US Patent US9758505 (2017)


BindingDB Entry DOI: 10.7270/Q20V8FW9
More data for this
Ligand-Target Pair
Tryptophan 2,3-dioxygenase


(Homo sapiens (Human))
BDBM339943
PNG
(2-amino-1-(4-(5-(6-fluoro-1H- indol-3-yl)pyridin-2...)
Show SMILES NCC(=O)N1CCN(CC1)c1ccc(cn1)-c1c[nH]c2cc(F)ccc12
Show InChI InChI=1S/C19H20FN5O/c20-14-2-3-15-16(12-22-17(15)9-14)13-1-4-18(23-11-13)24-5-7-25(8-6-24)19(26)10-21/h1-4,9,11-12,22H,5-8,10,21H2
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iTeos Therapeutics

US Patent


Assay Description
The compounds of formula I inhibit the enzymatic activity of human TDO2.To measure the TDO2 activity, the procedure described in Dolusic et al. J. Me...


US Patent US9758505 (2017)


BindingDB Entry DOI: 10.7270/Q20V8FW9
More data for this
Ligand-Target Pair
Tryptophan 2,3-dioxygenase


(Homo sapiens (Human))
BDBM339956
PNG
(N-(2-((5-(6-fluoro-1H-indol-3- yl)pyridin-2-yl)ami...)
Show SMILES CS(=O)(=O)NCCNc1ccc(cn1)-c1c[nH]c2cc(F)ccc12
Show InChI InChI=1S/C16H17FN4O2S/c1-24(22,23)21-7-6-18-16-5-2-11(9-20-16)14-10-19-15-8-12(17)3-4-13(14)15/h2-5,8-10,19,21H,6-7H2,1H3,(H,18,20)
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iTeos Therapeutics

US Patent


Assay Description
The compounds of formula I inhibit the enzymatic activity of human TDO2.To measure the TDO2 activity, the procedure described in Dolusic et al. J. Me...


US Patent US9758505 (2017)


BindingDB Entry DOI: 10.7270/Q20V8FW9
More data for this
Ligand-Target Pair
Tryptophan 2,3-dioxygenase


(Homo sapiens (Human))
BDBM339942
PNG
(6-fluoro-3-(6-(4- methylpiperazin-1-yl)pyridin- 3-...)
Show SMILES CN1CCN(CC1)c1ccc(cn1)-c1c[nH]c2cc(F)ccc12
Show InChI InChI=1S/C18H19FN4/c1-22-6-8-23(9-7-22)18-5-2-13(11-21-18)16-12-20-17-10-14(19)3-4-15(16)17/h2-5,10-12,20H,6-9H2,1H3
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n/an/a 720n/an/an/an/an/an/a



iTeos Therapeutics

US Patent


Assay Description
The compounds of formula I inhibit the enzymatic activity of human TDO2.To measure the TDO2 activity, the procedure described in Dolusic et al. J. Me...


US Patent US9758505 (2017)


BindingDB Entry DOI: 10.7270/Q20V8FW9
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Mus musculus)
BDBM310195
PNG
((-)-(R)-3-(5-fluoro-1H- indol-3-yl)pyrrolidine- 2,...)
Show SMILES Fc1ccc2[nH]cc([C@H]3CC(=O)NC3=O)c2c1 |r|
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Pfizer Inc.; iTEOS THERAPEUTICS

US Patent


Assay Description
To measure enzymatic activity of human IDO1, the reaction mixture contained (final concentrations) potassium phosphate buffer (50 mM, pH 6.5), ascorb...


US Patent US10945994 (2021)


BindingDB Entry DOI: 10.7270/Q25D8W03
More data for this
Ligand-Target Pair
Tryptophan 2,3-dioxygenase


(Homo sapiens (Human))
BDBM339938
PNG
(6-fluoro-3-(6-methoxypyridin- 3-yl)-1H-indole | US...)
Show SMILES COc1ccc(cn1)-c1c[nH]c2cc(F)ccc12
Show InChI InChI=1S/C14H11FN2O/c1-18-14-5-2-9(7-17-14)12-8-16-13-6-10(15)3-4-11(12)13/h2-8,16H,1H3
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iTeos Therapeutics

US Patent


Assay Description
The compounds of formula I inhibit the enzymatic activity of human TDO2.To measure the TDO2 activity, the procedure described in Dolusic et al. J. Me...


US Patent US9758505 (2017)


BindingDB Entry DOI: 10.7270/Q20V8FW9
More data for this
Ligand-Target Pair
Tryptophan 2,3-dioxygenase


(Homo sapiens (Human))
BDBM339960
PNG
(2-((5-(6-fluoro-1H-indol-3- yl)pyridin-2- yl)amino...)
Show SMILES NC(=O)CNc1ccc(cn1)-c1c[nH]c2cc(F)ccc12
Show InChI InChI=1S/C15H13FN4O/c16-10-2-3-11-12(7-18-13(11)5-10)9-1-4-15(19-6-9)20-8-14(17)21/h1-7,18H,8H2,(H2,17,21)(H,19,20)
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iTeos Therapeutics

US Patent


Assay Description
The compounds of formula I inhibit the enzymatic activity of human TDO2.To measure the TDO2 activity, the procedure described in Dolusic et al. J. Me...


US Patent US9758505 (2017)


BindingDB Entry DOI: 10.7270/Q20V8FW9
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))
BDBM312069
PNG
(3-(5-chloro-1H-indol-3- yl)pyrrolidine-2,5-dione |...)
Show SMILES Clc1ccc2[nH]cc(C3CC(=O)NC3=O)c2c1
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iTeos Therapeutics

Curated by ChEMBL


Assay Description
Inhibition of human recombinant IDO-1 using L-Trp as substrate after 15 mins by PDMAB-based assay


J Med Chem 60: 9617-9629 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00974
BindingDB Entry DOI: 10.7270/Q2ZP48M3
More data for this
Ligand-Target Pair
Tryptophan 2,3-dioxygenase


(Homo sapiens (Human))
BDBM339963
PNG
(6-fluoro-3-(pyridin-3-yl)-1H- indole | US9758505, ...)
Show SMILES Fc1ccc2c(c[nH]c2c1)-c1cccnc1
Show InChI InChI=1S/C13H9FN2/c14-10-3-4-11-12(8-16-13(11)6-10)9-2-1-5-15-7-9/h1-8,16H
PDB

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KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 850n/an/an/an/an/an/a



iTeos Therapeutics

US Patent


Assay Description
The compounds of formula I inhibit the enzymatic activity of human TDO2.To measure the TDO2 activity, the procedure described in Dolusic et al. J. Me...


US Patent US9758505 (2017)


BindingDB Entry DOI: 10.7270/Q20V8FW9
More data for this
Ligand-Target Pair
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