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Compile Data Set for Download or QSAR

Found 307 hits with Last Name = 'spacciapoli' and Initial = 'p'   
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
Mitogen-activated protein kinase 1


(Rattus norvegicus (rat))
BDBM50437406
PNG
(CHEMBL2408788 | US9023865, 9)
Show SMILES Cc1cc(ccn1)-c1n[nH]c2cc(NC(=O)NCc3ccccc3)ncc12
Show InChI InChI=1S/C20H18N6O/c1-13-9-15(7-8-21-13)19-16-12-22-18(10-17(16)25-26-19)24-20(27)23-11-14-5-3-2-4-6-14/h2-10,12H,11H2,1H3,(H,25,26)(H2,22,23,24,27)
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n/an/a 0.200n/an/an/an/an/an/a



Merck & Co., Inc.

Curated by ChEMBL


Assay Description
Inhibition of mouse ERK2 preincubated for 15 mins followed by addition of IMAP peptide substrate and ATP measured after 60 mins by IMAP-FP assay


J Med Chem 59: 6501-11 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00708
BindingDB Entry DOI: 10.7270/Q2J969VW
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Mitogen-activated protein kinase 1


(Rattus norvegicus (rat))
BDBM50437406
PNG
(CHEMBL2408788 | US9023865, 9)
Show SMILES Cc1cc(ccn1)-c1n[nH]c2cc(NC(=O)NCc3ccccc3)ncc12
Show InChI InChI=1S/C20H18N6O/c1-13-9-15(7-8-21-13)19-16-12-22-18(10-17(16)25-26-19)24-20(27)23-11-14-5-3-2-4-6-14/h2-10,12H,11H2,1H3,(H,25,26)(H2,22,23,24,27)
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n/an/a 0.200n/an/an/an/an/an/a



Merck & Co., Inc.

Curated by ChEMBL


Assay Description
Inhibition of mouse ERK2 preincubated for 15 mins followed by addition of IMAP peptide substrate and ATP measured after 60 mins by IMAP-FP assay


J Med Chem 59: 6501-11 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00708
BindingDB Entry DOI: 10.7270/Q2J969VW
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM50437407
PNG
(CHEMBL2408789 | US9023865, 6)
Show SMILES C[C@@H](NC(=O)Nc1cc2[nH]nc(-c3ccnc(C)c3)c2cn1)c1ccccc1 |r|
Show InChI InChI=1S/C21H20N6O/c1-13-10-16(8-9-22-13)20-17-12-23-19(11-18(17)26-27-20)25-21(28)24-14(2)15-6-4-3-5-7-15/h3-12,14H,1-2H3,(H,26,27)(H2,23,24,25,28)/t14-/m1/s1
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Merck & Co., Inc.

Curated by ChEMBL


Assay Description
Inhibition of human ERK2 preincubated for 15 mins followed by addition of IMAP peptide substrate and ATP measured after 60 mins by IMAP-FP assay


J Med Chem 59: 6501-11 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00708
BindingDB Entry DOI: 10.7270/Q2J969VW
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM50437407
PNG
(CHEMBL2408789 | US9023865, 6)
Show SMILES C[C@@H](NC(=O)Nc1cc2[nH]nc(-c3ccnc(C)c3)c2cn1)c1ccccc1 |r|
Show InChI InChI=1S/C21H20N6O/c1-13-10-16(8-9-22-13)20-17-12-23-19(11-18(17)26-27-20)25-21(28)24-14(2)15-6-4-3-5-7-15/h3-12,14H,1-2H3,(H,26,27)(H2,23,24,25,28)/t14-/m1/s1
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n/an/a 0.200n/an/an/an/an/an/a



Merck & Co., Inc.

Curated by ChEMBL


Assay Description
Inhibition of human ERK2 preincubated for 15 mins followed by addition of IMAP peptide substrate and ATP measured after 60 mins by IMAP-FP assay


J Med Chem 59: 6501-11 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00708
BindingDB Entry DOI: 10.7270/Q2J969VW
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM157795
PNG
(US9023865, 636)
Show SMILES C[C@@H](NC(=O)Nc1cc2[nH]nc(-c3ccnc(F)c3)c2cn1)c1ccccc1 |r|
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n/an/a 0.300n/an/an/an/an/an/a



Merck & Co., Inc.

Curated by ChEMBL


Assay Description
Inhibition of human ERK2 preincubated for 15 mins followed by addition of IMAP peptide substrate and ATP measured after 60 mins by IMAP-FP assay


J Med Chem 59: 6501-11 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00708
BindingDB Entry DOI: 10.7270/Q2J969VW
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM157185
PNG
(US9023865, 31)
Show SMILES C[C@@H](NC(=O)Nc1cc2[nH]nc(-c3cc(C)nc(C)c3)c2cn1)c1ccccc1 |r|
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n/an/a 0.300n/an/an/an/an/an/a



Merck & Co., Inc.

Curated by ChEMBL


Assay Description
Inhibition of human ERK2 preincubated for 15 mins followed by addition of IMAP peptide substrate and ATP measured after 60 mins by IMAP-FP assay


J Med Chem 59: 6501-11 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00708
BindingDB Entry DOI: 10.7270/Q2J969VW
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM157183
PNG
(US9023865, 29)
Show SMILES C[C@@H](NC(=O)Nc1cc2[nH]nc(-c3cnn(C)c3)c2cn1)c1ccccc1 |r|
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n/an/a 0.300n/an/an/an/an/an/a



Merck & Co., Inc.

Curated by ChEMBL


Assay Description
Inhibition of human ERK2 preincubated for 15 mins followed by addition of IMAP peptide substrate and ATP measured after 60 mins by IMAP-FP assay


J Med Chem 59: 6501-11 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00708
BindingDB Entry DOI: 10.7270/Q2J969VW
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM157183
PNG
(US9023865, 29)
Show SMILES C[C@@H](NC(=O)Nc1cc2[nH]nc(-c3cnn(C)c3)c2cn1)c1ccccc1 |r|
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n/an/a 0.300n/an/an/an/an/an/a



Merck & Co., Inc.

Curated by ChEMBL


Assay Description
Inhibition of human ERK2 preincubated for 15 mins followed by addition of IMAP peptide substrate and ATP measured after 60 mins by IMAP-FP assay


J Med Chem 59: 6501-11 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00708
BindingDB Entry DOI: 10.7270/Q2J969VW
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM157795
PNG
(US9023865, 636)
Show SMILES C[C@@H](NC(=O)Nc1cc2[nH]nc(-c3ccnc(F)c3)c2cn1)c1ccccc1 |r|
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n/an/a 0.300n/an/an/an/an/an/a



Merck & Co., Inc.

Curated by ChEMBL


Assay Description
Inhibition of human ERK2 preincubated for 15 mins followed by addition of IMAP peptide substrate and ATP measured after 60 mins by IMAP-FP assay


J Med Chem 59: 6501-11 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00708
BindingDB Entry DOI: 10.7270/Q2J969VW
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM157185
PNG
(US9023865, 31)
Show SMILES C[C@@H](NC(=O)Nc1cc2[nH]nc(-c3cc(C)nc(C)c3)c2cn1)c1ccccc1 |r|
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Merck & Co., Inc.

Curated by ChEMBL


Assay Description
Inhibition of human ERK2 preincubated for 15 mins followed by addition of IMAP peptide substrate and ATP measured after 60 mins by IMAP-FP assay


J Med Chem 59: 6501-11 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00708
BindingDB Entry DOI: 10.7270/Q2J969VW
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM50094464
PNG
(CHEMBL3590107 | US10525036, Example SCH772984 | US...)
Show SMILES O=C(CN1CC[C@H](C1)C(=O)Nc1ccc2[nH]nc(-c3ccncc3)c2c1)N1CCN(CC1)c1ccc(cc1)-c1ncccn1 |r|
Show InChI InChI=1S/C22H27NO3/c1-2-15-23-16-13-20(14-17-23)26-21(24)22(25,18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-12,20,25H,2,13-17H2,1H3
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n/an/a 0.400n/an/an/an/an/an/a



Merck & Co., Inc.

Curated by ChEMBL


Assay Description
Inhibition of human ERK2 preincubated for 15 mins followed by addition of IMAP peptide substrate and ATP measured after 60 mins by IMAP-FP assay


J Med Chem 59: 6501-11 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00708
BindingDB Entry DOI: 10.7270/Q2J969VW
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM50094464
PNG
(CHEMBL3590107 | US10525036, Example SCH772984 | US...)
Show SMILES O=C(CN1CC[C@H](C1)C(=O)Nc1ccc2[nH]nc(-c3ccncc3)c2c1)N1CCN(CC1)c1ccc(cc1)-c1ncccn1 |r|
Show InChI InChI=1S/C22H27NO3/c1-2-15-23-16-13-20(14-17-23)26-21(24)22(25,18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-12,20,25H,2,13-17H2,1H3
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n/an/a 0.400n/an/an/an/an/an/a



Merck & Co., Inc.

Curated by ChEMBL


Assay Description
Inhibition of human ERK2 preincubated for 15 mins followed by addition of IMAP peptide substrate and ATP measured after 60 mins by IMAP-FP assay


J Med Chem 59: 6501-11 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00708
BindingDB Entry DOI: 10.7270/Q2J969VW
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Mitogen-activated protein kinase 1


(Rattus norvegicus (rat))
BDBM157161
PNG
(US9023865, 5)
Show SMILES Cc1cc(ccn1)-c1n[nH]c2cc(NC(=O)NCCc3ccccc3)ncc12
Show InChI InChI=1S/C21H20N6O/c1-14-11-16(8-10-22-14)20-17-13-24-19(12-18(17)26-27-20)25-21(28)23-9-7-15-5-3-2-4-6-15/h2-6,8,10-13H,7,9H2,1H3,(H,26,27)(H2,23,24,25,28)
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n/an/a 0.5n/an/an/an/an/an/a



Merck & Co., Inc.

Curated by ChEMBL


Assay Description
Inhibition of mouse ERK2 preincubated for 15 mins followed by addition of IMAP peptide substrate and ATP measured after 60 mins by IMAP-FP assay


J Med Chem 59: 6501-11 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00708
BindingDB Entry DOI: 10.7270/Q2J969VW
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Rattus norvegicus (rat))
BDBM157161
PNG
(US9023865, 5)
Show SMILES Cc1cc(ccn1)-c1n[nH]c2cc(NC(=O)NCCc3ccccc3)ncc12
Show InChI InChI=1S/C21H20N6O/c1-14-11-16(8-10-22-14)20-17-13-24-19(12-18(17)26-27-20)25-21(28)23-9-7-15-5-3-2-4-6-15/h2-6,8,10-13H,7,9H2,1H3,(H,26,27)(H2,23,24,25,28)
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Merck & Co., Inc.

Curated by ChEMBL


Assay Description
Inhibition of mouse ERK2 preincubated for 15 mins followed by addition of IMAP peptide substrate and ATP measured after 60 mins by IMAP-FP assay


J Med Chem 59: 6501-11 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00708
BindingDB Entry DOI: 10.7270/Q2J969VW
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM157184
PNG
(US9023865, 30)
Show SMILES C[C@@H](NC(=O)Nc1cc2[nH]nc(-c3ccc(F)cc3)c2cn1)c1ccccc1 |r|
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n/an/a 0.800n/an/an/an/an/an/a



Merck & Co., Inc.

Curated by ChEMBL


Assay Description
Inhibition of human ERK2 preincubated for 15 mins followed by addition of IMAP peptide substrate and ATP measured after 60 mins by IMAP-FP assay


J Med Chem 59: 6501-11 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00708
BindingDB Entry DOI: 10.7270/Q2J969VW
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))
BDBM50552941
PNG
(CHEMBL4764710)
Show SMILES C[C@@H](NC(=O)c1ccc(F)cc1)c1ccc2N(CCCc2n1)C(=O)OC1CCC1 |r|
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TBA

Assay Description
Inhibition of IDO1 in IFN-gamma-stimulated human HeLa cells assessed as reduction in kynurenine production using L-Tryptophan as substrate incubated ...


Citation and Details

Article DOI: 10.1021/acsmedchemlett.0c00525
BindingDB Entry DOI: 10.7270/Q20G3PS5
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM157184
PNG
(US9023865, 30)
Show SMILES C[C@@H](NC(=O)Nc1cc2[nH]nc(-c3ccc(F)cc3)c2cn1)c1ccccc1 |r|
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Merck & Co., Inc.

Curated by ChEMBL


Assay Description
Inhibition of human ERK2 preincubated for 15 mins followed by addition of IMAP peptide substrate and ATP measured after 60 mins by IMAP-FP assay


J Med Chem 59: 6501-11 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00708
BindingDB Entry DOI: 10.7270/Q2J969VW
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM157820
PNG
(US9023865, 661)
Show SMILES COc1cc(ccn1)-c1n[nH]c2cc(NC(=O)N[C@H](C)c3ccccc3)ncc12 |r|
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n/an/a 0.900n/an/an/an/an/an/a



Merck & Co., Inc.

Curated by ChEMBL


Assay Description
Inhibition of human ERK2 preincubated for 15 mins followed by addition of IMAP peptide substrate and ATP measured after 60 mins by IMAP-FP assay


J Med Chem 59: 6501-11 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00708
BindingDB Entry DOI: 10.7270/Q2J969VW
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM50437406
PNG
(CHEMBL2408788 | US9023865, 9)
Show SMILES Cc1cc(ccn1)-c1n[nH]c2cc(NC(=O)NCc3ccccc3)ncc12
Show InChI InChI=1S/C20H18N6O/c1-13-9-15(7-8-21-13)19-16-12-22-18(10-17(16)25-26-19)24-20(27)23-11-14-5-3-2-4-6-14/h2-10,12H,11H2,1H3,(H,25,26)(H2,22,23,24,27)
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Merck & Co., Inc.

Curated by ChEMBL


Assay Description
Inhibition of human ERK2 preincubated for 15 mins followed by addition of IMAP peptide substrate and ATP measured after 60 mins by IMAP-FP assay


J Med Chem 59: 6501-11 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00708
BindingDB Entry DOI: 10.7270/Q2J969VW
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM50437406
PNG
(CHEMBL2408788 | US9023865, 9)
Show SMILES Cc1cc(ccn1)-c1n[nH]c2cc(NC(=O)NCc3ccccc3)ncc12
Show InChI InChI=1S/C20H18N6O/c1-13-9-15(7-8-21-13)19-16-12-22-18(10-17(16)25-26-19)24-20(27)23-11-14-5-3-2-4-6-14/h2-10,12H,11H2,1H3,(H,25,26)(H2,22,23,24,27)
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Merck & Co., Inc.

Curated by ChEMBL


Assay Description
Inhibition of human ERK2 preincubated for 15 mins followed by addition of IMAP peptide substrate and ATP measured after 60 mins by IMAP-FP assay


J Med Chem 59: 6501-11 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00708
BindingDB Entry DOI: 10.7270/Q2J969VW
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM157245
PNG
(US9023865, 91)
Show SMILES C[C@@H](NC(=O)Nc1cc2[nH]nc(-c3cnnc(C)c3)c2cn1)c1ccccc1 |r|
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Merck & Co., Inc.

Curated by ChEMBL


Assay Description
Inhibition of human ERK2 preincubated for 15 mins followed by addition of IMAP peptide substrate and ATP measured after 60 mins by IMAP-FP assay


J Med Chem 59: 6501-11 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00708
BindingDB Entry DOI: 10.7270/Q2J969VW
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM157820
PNG
(US9023865, 661)
Show SMILES COc1cc(ccn1)-c1n[nH]c2cc(NC(=O)N[C@H](C)c3ccccc3)ncc12 |r|
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n/an/a 0.900n/an/an/an/an/an/a



Merck & Co., Inc.

Curated by ChEMBL


Assay Description
Inhibition of human ERK2 preincubated for 15 mins followed by addition of IMAP peptide substrate and ATP measured after 60 mins by IMAP-FP assay


J Med Chem 59: 6501-11 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00708
BindingDB Entry DOI: 10.7270/Q2J969VW
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM157245
PNG
(US9023865, 91)
Show SMILES C[C@@H](NC(=O)Nc1cc2[nH]nc(-c3cnnc(C)c3)c2cn1)c1ccccc1 |r|
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n/an/a 0.900n/an/an/an/an/an/a



Merck & Co., Inc.

Curated by ChEMBL


Assay Description
Inhibition of human ERK2 preincubated for 15 mins followed by addition of IMAP peptide substrate and ATP measured after 60 mins by IMAP-FP assay


J Med Chem 59: 6501-11 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00708
BindingDB Entry DOI: 10.7270/Q2J969VW
More data for this
Ligand-Target Pair
Arginase-1


(Homo sapiens (Human))
BDBM50561042
PNG
(CHEMBL4748950)
Show SMILES CC(C)(C)[C@H](N)C(=O)N[C@H]1CN[C@@H]([C@@H]1CCCB(O)O)C(O)=O |r|
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n/an/a<1n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human recombinant ARG1 expressed in Escherichia coli using thioarginine as a substrate preincubated for 30 mins followed by substrate a...


Citation and Details

Article DOI: 10.1021/acsmedchemlett.1c00195
BindingDB Entry DOI: 10.7270/Q2542SD6
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))
BDBM50552934
PNG
(CHEMBL4744727)
Show SMILES C[C@@H](NC(=O)c1ccc(F)cc1)c1ccc2N(CCCc2n1)C(=O)c1cccc(Cl)c1 |r|
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n/an/a 1.40n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of IDO1 in IFN-gamma-stimulated human HeLa cells assessed as reduction in kynurenine production using L-Tryptophan as substrate incubated ...


Citation and Details

Article DOI: 10.1021/acsmedchemlett.0c00525
BindingDB Entry DOI: 10.7270/Q20G3PS5
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))
BDBM50552931
PNG
(CHEMBL4755227)
Show SMILES C[C@@H](NC(=O)c1ccc(Cl)cc1)c1ccc2N(CCCc2n1)C(=O)c1cccc(Cl)c1 |r|
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n/an/a 1.60n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of IDO1 in IFN-gamma-stimulated human HeLa cells assessed as reduction in kynurenine production using L-Tryptophan as substrate incubated ...


Citation and Details

Article DOI: 10.1021/acsmedchemlett.0c00525
BindingDB Entry DOI: 10.7270/Q20G3PS5
More data for this
Ligand-Target Pair
Arginase-1


(Homo sapiens (Human))
BDBM50579614
PNG
(CHEMBL4871970)
Show SMILES [H][C@]12CN[C@H](C(O)=O)[C@@]1(CCCB(O)O)CCN2 |r|
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n/an/a 1.60n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of ARG1 (unknown origin) assessed as reduction in thio-ornithine production using thioarginine as substrate by fluorimetric analysis


Citation and Details

Article DOI: 10.1021/acsmedchemlett.1c00258
BindingDB Entry DOI: 10.7270/Q2QF8XQ7
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))
BDBM50552948
PNG
(CHEMBL4779920)
Show SMILES C[C@@H](NC(=O)c1ccc(F)cc1)c1ccc2N(CCCc2n1)c1ccncn1 |r|
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n/an/a 1.70n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of IDO1 in IFN-gamma-stimulated human HeLa cells assessed as reduction in kynurenine production using L-Tryptophan as substrate incubated ...


Citation and Details

Article DOI: 10.1021/acsmedchemlett.0c00525
BindingDB Entry DOI: 10.7270/Q20G3PS5
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))
BDBM50538499
PNG
(CHEMBL4638223)
Show SMILES Fc1ccc(NC(=O)C2(CCC2)c2ccc(NC(=O)c3cccc(Cl)c3)cc2)cc1
Show InChI InChI=1S/C24H20ClFN2O2/c25-18-4-1-3-16(15-18)22(29)27-20-9-5-17(6-10-20)24(13-2-14-24)23(30)28-21-11-7-19(26)8-12-21/h1,3-12,15H,2,13-14H2,(H,27,29)(H,28,30)
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n/an/a 1.70n/an/an/an/an/an/a



Merck & Co.

Curated by ChEMBL


Assay Description
Inhibition of heme binding to IDO1 in interferon-gamma-induced human HeLa cells assessed as reduction in N-formylkynurenine production using L-trypto...


ACS Med Chem Lett 11: 550-557 (2020)


Article DOI: 10.1021/acsmedchemlett.0c00010
BindingDB Entry DOI: 10.7270/Q2FJ2M9D
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))
BDBM50552950
PNG
(CHEMBL4783395)
Show SMILES C[C@@H](NC(=O)c1ccc(F)cc1)c1ccc2N(CCCc2n1)c1ccnc(n1)C(F)(F)F |r|
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n/an/a 1.80n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of IDO1 in IFN-gamma-stimulated human HeLa cells assessed as reduction in kynurenine production using L-Tryptophan as substrate incubated ...


Citation and Details

Article DOI: 10.1021/acsmedchemlett.0c00525
BindingDB Entry DOI: 10.7270/Q20G3PS5
More data for this
Ligand-Target Pair
MAP kinase-activated protein kinase 2


(Homo sapiens (Human))
BDBM50434486
PNG
(CHEMBL2385548)
Show SMILES O=C1N(Cc2ccccc2-c2cncnc2)c2ccc(cc2Cc2cc(oc12)-c1ccc(cc1)C#N)N1CCNCC1
Show InChI InChI=1S/C34H28N6O2/c35-18-23-5-7-24(8-6-23)32-17-27-15-26-16-29(39-13-11-36-12-14-39)9-10-31(26)40(34(41)33(27)42-32)21-25-3-1-2-4-30(25)28-19-37-22-38-20-28/h1-10,16-17,19-20,22,36H,11-15,21H2
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n/an/a 1.90n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of MK2 (unknown origin) phosphorylation using TAMRA labeled peptide as substrate incubated 30 mins before substrate addition measured afte...


Bioorg Med Chem Lett 23: 3262-6 (2013)


Article DOI: 10.1016/j.bmcl.2013.03.109
BindingDB Entry DOI: 10.7270/Q2ZS2XX8
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM157176
PNG
(US9023865, 22)
Show SMILES CCCc1n[nH]c2cc(NC(=O)N[C@H](C)c3ccccc3)ncc12 |r|
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n/an/a 2n/an/an/an/an/an/a



Merck & Co., Inc.

Curated by ChEMBL


Assay Description
Inhibition of human ERK2 preincubated for 15 mins followed by addition of IMAP peptide substrate and ATP measured after 60 mins by IMAP-FP assay


J Med Chem 59: 6501-11 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00708
BindingDB Entry DOI: 10.7270/Q2J969VW
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM157179
PNG
(US9023865, 25)
Show SMILES C[C@@H](NC(=O)Nc1cc2[nH]nc(C3CC3)c2cn1)c1ccccc1 |r|
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n/an/a 2n/an/an/an/an/an/a



Merck & Co., Inc.

Curated by ChEMBL


Assay Description
Inhibition of human ERK2 preincubated for 15 mins followed by addition of IMAP peptide substrate and ATP measured after 60 mins by IMAP-FP assay


J Med Chem 59: 6501-11 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00708
BindingDB Entry DOI: 10.7270/Q2J969VW
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM157176
PNG
(US9023865, 22)
Show SMILES CCCc1n[nH]c2cc(NC(=O)N[C@H](C)c3ccccc3)ncc12 |r|
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n/an/a 2n/an/an/an/an/an/a



Merck & Co., Inc.

Curated by ChEMBL


Assay Description
Inhibition of human ERK2 preincubated for 15 mins followed by addition of IMAP peptide substrate and ATP measured after 60 mins by IMAP-FP assay


J Med Chem 59: 6501-11 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00708
BindingDB Entry DOI: 10.7270/Q2J969VW
More data for this
Ligand-Target Pair
Arginase-1


(Homo sapiens (Human))
BDBM50577469
PNG
(CHEMBL4850213)
Show SMILES CC(C)[C@H](N)C(=O)N[C@H]1CN[C@@H]([C@@H]1CCCB(O)O)C(O)=O |r|
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n/an/a 2n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human recombinant ARG1 expressed in Escherichia coli using thioarginine as a substrate preincubated for 30 mins followed by substrate a...


Citation and Details

Article DOI: 10.1021/acsmedchemlett.1c00195
BindingDB Entry DOI: 10.7270/Q2542SD6
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM157179
PNG
(US9023865, 25)
Show SMILES C[C@@H](NC(=O)Nc1cc2[nH]nc(C3CC3)c2cn1)c1ccccc1 |r|
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Merck & Co., Inc.

Curated by ChEMBL


Assay Description
Inhibition of human ERK2 preincubated for 15 mins followed by addition of IMAP peptide substrate and ATP measured after 60 mins by IMAP-FP assay


J Med Chem 59: 6501-11 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00708
BindingDB Entry DOI: 10.7270/Q2J969VW
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))
BDBM50538503
PNG
(CHEMBL4645108)
Show SMILES Fc1ccc(NC(=O)C2(COC2)c2ccc(NC(=O)c3cccc(Cl)c3)cc2)cc1
Show InChI InChI=1S/C23H18ClFN2O3/c24-17-3-1-2-15(12-17)21(28)26-19-8-4-16(5-9-19)23(13-30-14-23)22(29)27-20-10-6-18(25)7-11-20/h1-12H,13-14H2,(H,26,28)(H,27,29)
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n/an/a 2.10n/an/an/an/an/an/a



Merck & Co.

Curated by ChEMBL


Assay Description
Inhibition of heme binding to IDO1 in interferon-gamma-induced human HeLa cells assessed as reduction in N-formylkynurenine production using L-trypto...


ACS Med Chem Lett 11: 550-557 (2020)


Article DOI: 10.1021/acsmedchemlett.0c00010
BindingDB Entry DOI: 10.7270/Q2FJ2M9D
More data for this
Ligand-Target Pair
Arginase-1


(Homo sapiens (Human))
BDBM50579610
PNG
(CHEMBL4873520)
Show SMILES [H][C@]12CN[C@](CCN1)([C@H]2CCCB(O)O)C(O)=O |r,THB:9:8:7.6.5:3.2|
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n/an/a 2.20n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of ARG1 (unknown origin) assessed as reduction in thio-ornithine production using thioarginine as substrate by fluorimetric analysis


Citation and Details

Article DOI: 10.1021/acsmedchemlett.1c00258
BindingDB Entry DOI: 10.7270/Q2QF8XQ7
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))
BDBM50552940
PNG
(CHEMBL4749009)
Show SMILES C[C@@H](NC(=O)c1ccc(F)cc1)c1ccc2N(CCCc2n1)C(=O)OC1CC1 |r|
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n/an/a 2.60n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of IDO1 in IFN-gamma-stimulated human HeLa cells assessed as reduction in kynurenine production using L-Tryptophan as substrate incubated ...


Citation and Details

Article DOI: 10.1021/acsmedchemlett.0c00525
BindingDB Entry DOI: 10.7270/Q20G3PS5
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))
BDBM50538505
PNG
(CHEMBL4635112)
Show SMILES Fc1ccc(NC(=O)C2(CCC2)c2ccc(NC(=O)c3cccc(Cl)c3)nc2)cc1
Show InChI InChI=1S/C23H19ClFN3O2/c24-17-4-1-3-15(13-17)21(29)28-20-10-5-16(14-26-20)23(11-2-12-23)22(30)27-19-8-6-18(25)7-9-19/h1,3-10,13-14H,2,11-12H2,(H,27,30)(H,26,28,29)
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n/an/a 2.70n/an/an/an/an/an/a



Merck & Co.

Curated by ChEMBL


Assay Description
Inhibition of heme binding to IDO1 in interferon-gamma-induced human HeLa cells assessed as reduction in N-formylkynurenine production using L-trypto...


ACS Med Chem Lett 11: 550-557 (2020)


Article DOI: 10.1021/acsmedchemlett.0c00010
BindingDB Entry DOI: 10.7270/Q2FJ2M9D
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))
BDBM50552930
PNG
(CHEMBL4744926)
Show SMILES C[C@@H](NC(=O)c1ccc(Cl)cc1)c1ccc2N(CCOc2c1)C(=O)c1cccc(Cl)c1 |r|
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n/an/a 3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of IDO1 in IFN-gamma-stimulated human HeLa cells assessed as reduction in kynurenine production using L-Tryptophan as substrate incubated ...


Citation and Details

Article DOI: 10.1021/acsmedchemlett.0c00525
BindingDB Entry DOI: 10.7270/Q20G3PS5
More data for this
Ligand-Target Pair
MAP kinase-activated protein kinase 2


(Homo sapiens (Human))
BDBM50434488
PNG
(CHEMBL2385549)
Show SMILES O=C1N(Cc2ccccc2-c2cncnc2)c2ccc(cc2Cc2cc(oc12)-c1ccc(cc1)C#N)C1CCNCC1
Show InChI InChI=1S/C35H29N5O2/c36-18-23-5-7-25(8-6-23)33-17-29-16-28-15-26(24-11-13-37-14-12-24)9-10-32(28)40(35(41)34(29)42-33)21-27-3-1-2-4-31(27)30-19-38-22-39-20-30/h1-10,15,17,19-20,22,24,37H,11-14,16,21H2
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n/an/a 3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of MK2 (unknown origin) phosphorylation using TAMRA labeled peptide as substrate incubated 30 mins before substrate addition measured afte...


Bioorg Med Chem Lett 23: 3262-6 (2013)


Article DOI: 10.1016/j.bmcl.2013.03.109
BindingDB Entry DOI: 10.7270/Q2ZS2XX8
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))
BDBM50552937
PNG
(CHEMBL4788473)
Show SMILES CCOC(=O)N1CCCc2nc(ccc12)[C@@H](C)NC(=O)c1ccc(F)cc1 |r|
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n/an/a 3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of IDO1 in IFN-gamma-stimulated human HeLa cells assessed as reduction in kynurenine production using L-Tryptophan as substrate incubated ...


Citation and Details

Article DOI: 10.1021/acsmedchemlett.0c00525
BindingDB Entry DOI: 10.7270/Q20G3PS5
More data for this
Ligand-Target Pair
Arginase-1


(Homo sapiens (Human))
BDBM50561035
PNG
(CHEMBL4763578)
Show SMILES N[C@H]1CN[C@@H]([C@@H]1CCCB(O)O)C(O)=O |r|
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TBA

Assay Description
Inhibition of human recombinant ARG1 expressed in Escherichia coli using thioarginine as a substrate preincubated for 30 mins followed by substrate a...


Citation and Details

Article DOI: 10.1021/acsmedchemlett.1c00195
BindingDB Entry DOI: 10.7270/Q2542SD6
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))
BDBM50538501
PNG
(CHEMBL4632601)
Show SMILES Fc1ccc(NC(=O)C2(COC2)c2ccc(NC(=O)c3cccc(Cl)c3)cn2)cc1
Show InChI InChI=1S/C22H17ClFN3O3/c23-15-3-1-2-14(10-15)20(28)26-18-8-9-19(25-11-18)22(12-30-13-22)21(29)27-17-6-4-16(24)5-7-17/h1-11H,12-13H2,(H,26,28)(H,27,29)
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UniChem
Article
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n/an/a 3.20n/an/an/an/an/an/a



Merck & Co.

Curated by ChEMBL


Assay Description
Inhibition of heme binding to IDO1 in interferon-gamma-induced human HeLa cells assessed as reduction in N-formylkynurenine production using L-trypto...


ACS Med Chem Lett 11: 550-557 (2020)


Article DOI: 10.1021/acsmedchemlett.0c00010
BindingDB Entry DOI: 10.7270/Q2FJ2M9D
More data for this
Ligand-Target Pair
Arginase-1


(Homo sapiens (Human))
BDBM50579616
PNG
(CHEMBL4845730)
Show SMILES [H][C@]12CN[C@H](C(=O)OC)[C@@]1(CCCB(O)O)CCCN2 |r|
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n/an/a 3.20n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of ARG1 (unknown origin) assessed as reduction in thio-ornithine production using thioarginine as substrate by fluorimetric analysis


Citation and Details

Article DOI: 10.1021/acsmedchemlett.1c00258
BindingDB Entry DOI: 10.7270/Q2QF8XQ7
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))
BDBM50538497
PNG
(CHEMBL4633874)
Show SMILES Clc1cccc(c1)C(=O)Nc1ccc(cc1)C1(CCC1)C(=O)Nc1ccc(Cl)nc1
Show InChI InChI=1S/C23H19Cl2N3O2/c24-17-4-1-3-15(13-17)21(29)27-18-7-5-16(6-8-18)23(11-2-12-23)22(30)28-19-9-10-20(25)26-14-19/h1,3-10,13-14H,2,11-12H2,(H,27,29)(H,28,30)
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n/an/a 3.60n/an/an/an/an/an/a



Merck & Co.

Curated by ChEMBL


Assay Description
Inhibition of heme binding to IDO1 in interferon-gamma-induced human HeLa cells assessed as reduction in N-formylkynurenine production using L-trypto...


ACS Med Chem Lett 11: 550-557 (2020)


Article DOI: 10.1021/acsmedchemlett.0c00010
BindingDB Entry DOI: 10.7270/Q2FJ2M9D
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))
BDBM50552949
PNG
(CHEMBL4779248)
Show SMILES C[C@@H](NC(=O)c1ccc(F)cc1)c1ccc2N(CCCc2n1)c1ccnc(C)n1 |r|
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n/an/a 3.80n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of IDO1 in IFN-gamma-stimulated human HeLa cells assessed as reduction in kynurenine production using L-Tryptophan as substrate incubated ...


Citation and Details

Article DOI: 10.1021/acsmedchemlett.0c00525
BindingDB Entry DOI: 10.7270/Q20G3PS5
More data for this
Ligand-Target Pair
Arginase-1


(Homo sapiens (Human))
BDBM50579611
PNG
(CHEMBL4871097)
Show SMILES [H][C@]12C[C@](CCN1)([C@H]2CCCB(O)O)C(O)=O |r,THB:8:7:2:4.5.6|
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n/an/a 3.90n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of ARG1 (unknown origin) assessed as reduction in thio-ornithine production using thioarginine as substrate by fluorimetric analysis


Citation and Details

Article DOI: 10.1021/acsmedchemlett.1c00258
BindingDB Entry DOI: 10.7270/Q2QF8XQ7
More data for this
Ligand-Target Pair
Arginase-1


(Homo sapiens (Human))
BDBM50561036
PNG
(CHEMBL4778978)
Show SMILES OB(O)CCC[C@@H]1[C@@H](O)CN[C@@H]1C(O)=O |r|
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n/an/a 4n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human recombinant ARG1 expressed in Escherichia coli using thioarginine as a substrate preincubated for 30 mins followed by substrate a...


Citation and Details

Article DOI: 10.1021/acsmedchemlett.1c00195
BindingDB Entry DOI: 10.7270/Q2542SD6
More data for this
Ligand-Target Pair
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