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Compile Data Set for Download or QSAR

Found 252 hits with Last Name = 'martinot' and Initial = 'ta'   
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))
BDBM50604026
PNG
(CHEMBL5192384)
Show SMILES CC(C)(O)c1cc(ncc1-c1ccc(cc1)C1(COC1)C(=O)Nc1ccc(F)cc1)C(F)(F)F
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0.110n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01670
BindingDB Entry DOI: 10.7270/Q2VH5SX2
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))
BDBM50604023
PNG
(CHEMBL5192977)
Show SMILES OCc1cc(ncc1-c1ccc(cc1)C1(COC1)C(=O)Nc1ccc(F)cc1)C(F)(F)F
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0.150n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01670
BindingDB Entry DOI: 10.7270/Q2VH5SX2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))
BDBM50604021
PNG
(CHEMBL5207194)
Show SMILES Cc1cc(ncc1-c1ccc(cc1)C1(COC1)C(=O)Nc1ccc(F)cc1)C1CC1
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n/an/a 0.0800n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01670
BindingDB Entry DOI: 10.7270/Q2VH5SX2
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 0.0900n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01670
BindingDB Entry DOI: 10.7270/Q2VH5SX2
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))
BDBM50604026
PNG
(CHEMBL5192384)
Show SMILES CC(C)(O)c1cc(ncc1-c1ccc(cc1)C1(COC1)C(=O)Nc1ccc(F)cc1)C(F)(F)F
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n/an/a 0.290n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01670
BindingDB Entry DOI: 10.7270/Q2VH5SX2
More data for this
Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2


(Homo sapiens (Human))
BDBM50609728
PNG
(CHEMBL5267350)
Show SMILES C[C@H]1CN(C[C@@H](C)O1)c1cc(ccn1)-c1n[nH]c2ccc(cc12)-c1cnn(C)c1 |r|
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n/an/a 0.300n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2


(Homo sapiens (Human))
BDBM50609742
PNG
(CHEMBL5286106)
Show SMILES CC(C)(O)[C@]12CC(C1)N(C2)c1cc(ncn1)-n1ncc2ccc(cc12)[C@@]1(CC11CC1)C#N |r,wU:25.29,wD:4.3,(6.77,.49,;6.77,-1.06,;5.44,-.29,;8.31,-.98,;6.07,-2.43,;5.67,-3.91,;4.14,-4,;4.54,-2.51,;3.59,-2.56,;4.78,-1.59,;2.1,-2.16,;1.7,-.68,;.21,-.28,;-.88,-1.37,;-.47,-2.85,;1.01,-3.25,;-.18,1.21,;.72,2.46,;-.18,3.7,;-1.65,3.23,;-2.98,4,;-4.31,3.23,;-4.31,1.68,;-2.97,.92,;-1.65,1.69,;-5.64,.91,;-6.42,-.43,;-4.87,-.43,;-4.1,-1.76,;-3.33,-.43,;-6.98,1.68,;-8.31,2.45,)|
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n/an/a 0.300n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2


(Homo sapiens (Human))
BDBM50609742
PNG
(CHEMBL5286106)
Show SMILES CC(C)(O)[C@]12CC(C1)N(C2)c1cc(ncn1)-n1ncc2ccc(cc12)[C@@]1(CC11CC1)C#N |r,wU:25.29,wD:4.3,(6.77,.49,;6.77,-1.06,;5.44,-.29,;8.31,-.98,;6.07,-2.43,;5.67,-3.91,;4.14,-4,;4.54,-2.51,;3.59,-2.56,;4.78,-1.59,;2.1,-2.16,;1.7,-.68,;.21,-.28,;-.88,-1.37,;-.47,-2.85,;1.01,-3.25,;-.18,1.21,;.72,2.46,;-.18,3.7,;-1.65,3.23,;-2.98,4,;-4.31,3.23,;-4.31,1.68,;-2.97,.92,;-1.65,1.69,;-5.64,.91,;-6.42,-.43,;-4.87,-.43,;-4.1,-1.76,;-3.33,-.43,;-6.98,1.68,;-8.31,2.45,)|
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TBA



Citation and Details
More data for this
Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2


(Homo sapiens (Human))
BDBM50609741
PNG
(CHEMBL5284341)
Show SMILES CC(C)(O)C12CC(C1)N(C2)c1cc(ncn1)-n1ncc2ccc(cc12)[C@@]1(CC11CC1)C#N |r,wU:25.29,(6.77,.49,;6.77,-1.06,;5.44,-.29,;8.31,-.98,;6.07,-2.43,;4.54,-2.51,;4.14,-4,;5.68,-3.91,;3.59,-2.56,;4.78,-1.59,;2.1,-2.16,;1.7,-.68,;.21,-.28,;-.88,-1.37,;-.47,-2.86,;1.01,-3.25,;-.18,1.21,;.72,2.46,;-.18,3.7,;-1.65,3.23,;-2.98,4,;-4.31,3.23,;-4.31,1.68,;-2.97,.92,;-1.65,1.69,;-5.64,.91,;-6.42,-.43,;-4.87,-.43,;-4.1,-1.76,;-3.33,-.43,;-6.98,1.68,;-8.31,2.45,)|
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n/an/a 0.400n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2


(Homo sapiens (Human))
BDBM257207
PNG
(US9493440, 51)
Show SMILES C[C@H]1CN(C[C@@H](C)O1)c1cc(ncn1)-c1n[nH]c2ccc(OC3(C)CC3)cc12 |r|
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TBA



Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Leucine-rich repeat serine/threonine-protein kinase 2


(Homo sapiens (Human))
BDBM50609741
PNG
(CHEMBL5284341)
Show SMILES CC(C)(O)C12CC(C1)N(C2)c1cc(ncn1)-n1ncc2ccc(cc12)[C@@]1(CC11CC1)C#N |r,wU:25.29,(6.77,.49,;6.77,-1.06,;5.44,-.29,;8.31,-.98,;6.07,-2.43,;4.54,-2.51,;4.14,-4,;5.68,-3.91,;3.59,-2.56,;4.78,-1.59,;2.1,-2.16,;1.7,-.68,;.21,-.28,;-.88,-1.37,;-.47,-2.86,;1.01,-3.25,;-.18,1.21,;.72,2.46,;-.18,3.7,;-1.65,3.23,;-2.98,4,;-4.31,3.23,;-4.31,1.68,;-2.97,.92,;-1.65,1.69,;-5.64,.91,;-6.42,-.43,;-4.87,-.43,;-4.1,-1.76,;-3.33,-.43,;-6.98,1.68,;-8.31,2.45,)|
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n/an/a 0.700n/an/an/an/an/an/a


TBA



Citation and Details
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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n/an/a 0.800n/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))
BDBM50604025
PNG
(CHEMBL5173861)
Show SMILES OCc1cc(ncc1-c1ccc(cc1)C1(CC(F)(F)C1)C(=O)Nc1ccc(F)cc1)C(F)(F)F
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n/an/a 0.800n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01670
BindingDB Entry DOI: 10.7270/Q2VH5SX2
More data for this
Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2


(Homo sapiens (Human))
BDBM50609742
PNG
(CHEMBL5286106)
Show SMILES CC(C)(O)[C@]12CC(C1)N(C2)c1cc(ncn1)-n1ncc2ccc(cc12)[C@@]1(CC11CC1)C#N |r,wU:25.29,wD:4.3,(6.77,.49,;6.77,-1.06,;5.44,-.29,;8.31,-.98,;6.07,-2.43,;5.67,-3.91,;4.14,-4,;4.54,-2.51,;3.59,-2.56,;4.78,-1.59,;2.1,-2.16,;1.7,-.68,;.21,-.28,;-.88,-1.37,;-.47,-2.85,;1.01,-3.25,;-.18,1.21,;.72,2.46,;-.18,3.7,;-1.65,3.23,;-2.98,4,;-4.31,3.23,;-4.31,1.68,;-2.97,.92,;-1.65,1.69,;-5.64,.91,;-6.42,-.43,;-4.87,-.43,;-4.1,-1.76,;-3.33,-.43,;-6.98,1.68,;-8.31,2.45,)|
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n/an/a 0.900n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))
BDBM50573261
PNG
(CHEMBL4862297)
Show SMILES C[C@H]1C[C@@]1(NC(=O)c1ccc(F)cc1)c1ccc2N(CCCc2n1)c1ccnc(C)n1 |r|
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n/an/a 1.10n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of IDO1 in human HeLa cells


Citation and Details

Article DOI: 10.1021/acsmedchemlett.1c00265
BindingDB Entry DOI: 10.7270/Q20K2DBP
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))
BDBM50573260
PNG
(CHEMBL4859249)
Show SMILES Cc1nccc(n1)N1CCCc2nc(ccc12)C1(CC1)NC(=O)c1ccc(F)cc1
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n/an/a 1.20n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of IDO1 in human HeLa cells


Citation and Details

Article DOI: 10.1021/acsmedchemlett.1c00265
BindingDB Entry DOI: 10.7270/Q20K2DBP
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))
BDBM50604024
PNG
(CHEMBL5193283)
Show SMILES OCc1cc(ncc1-c1ccc(cc1)C1(CCC1)C(=O)Nc1ccc(F)cc1)C(F)(F)F
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n/an/a 1.20n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01670
BindingDB Entry DOI: 10.7270/Q2VH5SX2
More data for this
Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2


(Homo sapiens (Human))
BDBM257207
PNG
(US9493440, 51)
Show SMILES C[C@H]1CN(C[C@@H](C)O1)c1cc(ncn1)-c1n[nH]c2ccc(OC3(C)CC3)cc12 |r|
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n/an/a 1.20n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))
BDBM50573259
PNG
(CHEMBL4847724)
Show SMILES Fc1ccc(cc1)C(=O)NC1(CC1)c1ccc2N(CCCc2n1)c1ccnc(n1)C(F)(F)F
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TBA

Assay Description
Inhibition of IDO1 in human HeLa cells


Citation and Details

Article DOI: 10.1021/acsmedchemlett.1c00265
BindingDB Entry DOI: 10.7270/Q20K2DBP
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))
BDBM50604025
PNG
(CHEMBL5173861)
Show SMILES OCc1cc(ncc1-c1ccc(cc1)C1(CC(F)(F)C1)C(=O)Nc1ccc(F)cc1)C(F)(F)F
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TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01670
BindingDB Entry DOI: 10.7270/Q2VH5SX2
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|
PDB
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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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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))
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 human HeLa cells


Citation and Details

Article DOI: 10.1021/acsmedchemlett.1c00265
BindingDB Entry DOI: 10.7270/Q20K2DBP
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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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))
BDBM50573262
PNG
(CHEMBL4870929)
Show SMILES [H][C@@]12C[C@]1([H])c1nc(ccc1N(C2)c1ccnc(C)n1)C1(CC1)NC(=O)c1ccc(F)cc1 |r|
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TBA

Assay Description
Inhibition of IDO1 in human HeLa cells


Citation and Details

Article DOI: 10.1021/acsmedchemlett.1c00265
BindingDB Entry DOI: 10.7270/Q20K2DBP
More data for this
Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2


(Homo sapiens (Human))
BDBM50609738
PNG
(CHEMBL5267690)
Show SMILES C[C@H]1CC1(C#N)c1ccc2cnn(-c3cc(ncn3)N3CC4(CC3C4)C(C)(C)O)c2c1 |r,wU:1.0,(-3.54,-1.2,;-4.87,-.43,;-6.42,-.43,;-5.64,.91,;-6.98,1.68,;-8.31,2.45,;-4.31,1.68,;-4.31,3.23,;-2.98,4,;-1.65,3.23,;-.18,3.7,;.72,2.46,;-.18,1.21,;.22,-.28,;1.7,-.68,;2.1,-2.16,;1.01,-3.25,;-.47,-2.86,;-.88,-1.37,;3.59,-2.56,;4.78,-1.59,;6.07,-2.43,;5.68,-3.91,;4.14,-4,;4.54,-2.51,;6.77,-1.06,;6.77,.49,;5.44,-.29,;8.31,-.98,;-1.65,1.69,;-2.97,.92,)|
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Citation and Details
More data for this
Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2


(Homo sapiens (Human))
BDBM50609738
PNG
(CHEMBL5267690)
Show SMILES C[C@H]1CC1(C#N)c1ccc2cnn(-c3cc(ncn3)N3CC4(CC3C4)C(C)(C)O)c2c1 |r,wU:1.0,(-3.54,-1.2,;-4.87,-.43,;-6.42,-.43,;-5.64,.91,;-6.98,1.68,;-8.31,2.45,;-4.31,1.68,;-4.31,3.23,;-2.98,4,;-1.65,3.23,;-.18,3.7,;.72,2.46,;-.18,1.21,;.22,-.28,;1.7,-.68,;2.1,-2.16,;1.01,-3.25,;-.47,-2.86,;-.88,-1.37,;3.59,-2.56,;4.78,-1.59,;6.07,-2.43,;5.68,-3.91,;4.14,-4,;4.54,-2.51,;6.77,-1.06,;6.77,.49,;5.44,-.29,;8.31,-.98,;-1.65,1.69,;-2.97,.92,)|
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TBA



Citation and Details
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))
BDBM50604023
PNG
(CHEMBL5192977)
Show SMILES OCc1cc(ncc1-c1ccc(cc1)C1(COC1)C(=O)Nc1ccc(F)cc1)C(F)(F)F
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TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01670
BindingDB Entry DOI: 10.7270/Q2VH5SX2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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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TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01670
BindingDB Entry DOI: 10.7270/Q2VH5SX2
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))
BDBM50604022
PNG
(CHEMBL5180607)
Show SMILES Cc1cc(ncc1-c1ccc(cc1)C1(COC1)C(=O)Nc1ccc(F)cc1)C(F)(F)F
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TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01670
BindingDB Entry DOI: 10.7270/Q2VH5SX2
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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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))
BDBM50604021
PNG
(CHEMBL5207194)
Show SMILES Cc1cc(ncc1-c1ccc(cc1)C1(COC1)C(=O)Nc1ccc(F)cc1)C1CC1
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TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01670
BindingDB Entry DOI: 10.7270/Q2VH5SX2
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))
BDBM50604023
PNG
(CHEMBL5192977)
Show SMILES OCc1cc(ncc1-c1ccc(cc1)C1(COC1)C(=O)Nc1ccc(F)cc1)C(F)(F)F
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TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01670
BindingDB Entry DOI: 10.7270/Q2VH5SX2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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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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
Leucine-rich repeat serine/threonine-protein kinase 2


(Homo sapiens (Human))
BDBM50609729
PNG
(CHEMBL5290520)
Show SMILES C[C@H]1CN(C[C@@H](C)O1)c1cc(ccn1)-c1ncn2ccc(cc12)-c1cnn(C)c1 |r|
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TBA



Citation and Details
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))
BDBM50604026
PNG
(CHEMBL5192384)
Show SMILES CC(C)(O)c1cc(ncc1-c1ccc(cc1)C1(COC1)C(=O)Nc1ccc(F)cc1)C(F)(F)F
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Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01670
BindingDB Entry DOI: 10.7270/Q2VH5SX2
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))
BDBM50604024
PNG
(CHEMBL5193283)
Show SMILES OCc1cc(ncc1-c1ccc(cc1)C1(CCC1)C(=O)Nc1ccc(F)cc1)C(F)(F)F
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TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01670
BindingDB Entry DOI: 10.7270/Q2VH5SX2
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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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))
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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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))
BDBM50579616
PNG
(CHEMBL4845730)
Show SMILES [H][C@]12CN[C@H](C(=O)OC)[C@@]1(CCCB(O)O)CCCN2 |r|
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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))
BDBM50552949
PNG
(CHEMBL4779248)
Show SMILES C[C@@H](NC(=O)c1ccc(F)cc1)c1ccc2N(CCCc2n1)c1ccnc(C)n1 |r|
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TBA

Assay Description
Inhibition of IDO1 in human HeLa cells


Citation and Details

Article DOI: 10.1021/acsmedchemlett.1c00265
BindingDB Entry DOI: 10.7270/Q20K2DBP
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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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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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
Leucine-rich repeat serine/threonine-protein kinase 2


(Homo sapiens (Human))
BDBM50609734
PNG
(CHEMBL5279615)
Show SMILES CC(C)(O)C12CC(C1)N(C2)c1cc(ncn1)-n1ncc2ccc(cc12)-c1ccn[nH]1 |(8.37,-.94,;7.28,-2.03,;6.88,-.54,;8.37,-3.12,;5.79,-2.43,;5.39,-3.92,;3.85,-4,;4.42,-2.54,;3.3,-2.56,;4.5,-1.59,;1.81,-2.16,;1.42,-.68,;-.07,-.28,;-1.16,-1.37,;-.76,-2.86,;.72,-3.25,;-.47,1.21,;.44,2.46,;-.47,3.7,;-1.93,3.23,;-3.26,4,;-4.6,3.23,;-4.6,1.68,;-3.26,.92,;-1.93,1.69,;-5.93,.91,;-7.34,1.54,;-8.37,.39,;-7.6,-.94,;-6.09,-.62,)|
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TBA



Citation and Details
More data for this
Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2


(Homo sapiens (Human))
BDBM50609728
PNG
(CHEMBL5267350)
Show SMILES C[C@H]1CN(C[C@@H](C)O1)c1cc(ccn1)-c1n[nH]c2ccc(cc12)-c1cnn(C)c1 |r|
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Citation and Details
More data for this
Ligand-Target Pair
Arginase-1


(Homo sapiens (Human))
BDBM50538536
PNG
(CHEMBL4639893)
Show SMILES [H][C@]12C[C@H](N)C[C@@]1([H])[C@H](CCCB(O)O)[C@@](N)(C2)C(O)=O |r|
Show InChI InChI=1S/C12H23BN2O4/c14-8-4-7-6-12(15,11(16)17)10(9(7)5-8)2-1-3-13(18)19/h7-10,18-19H,1-6,14-15H2,(H,16,17)/t7-,8+,9-,10+,12+/m1/s1
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Merck & Co., Inc.

Curated by ChEMBL


Assay Description
Inhibition of human arginase1 in presence of DNTB by thio ornithine generation assay


ACS Med Chem Lett 11: 582-588 (2020)


Article DOI: 10.1021/acsmedchemlett.0c00058
BindingDB Entry DOI: 10.7270/Q26113VN
More data for this
Ligand-Target Pair
Arginase-1


(Homo sapiens (Human))
BDBM50579615
PNG
(CHEMBL4865209)
Show SMILES [H][C@]12CN[C@H](C(O)=O)[C@@]1(CCCB(O)O)COC2 |r|
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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))
BDBM50538548
PNG
(CHEMBL4640681)
Show SMILES [H][C@]12C[C@H](NC)[C@H](F)[C@@]1([H])[C@H](CCCB(O)O)[C@@](N)(C2)C(O)=O |r|
Show InChI InChI=1S/C13H24BFN2O4/c1-17-9-5-7-6-13(16,12(18)19)8(10(7)11(9)15)3-2-4-14(20)21/h7-11,17,20-21H,2-6,16H2,1H3,(H,18,19)/t7-,8+,9+,10-,11+,13+/m1/s1
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Merck & Co., Inc.

Curated by ChEMBL


Assay Description
Inhibition of human arginase1 in presence of DNTB by thio ornithine generation assay


ACS Med Chem Lett 11: 582-588 (2020)


Article DOI: 10.1021/acsmedchemlett.0c00058
BindingDB Entry DOI: 10.7270/Q26113VN
More data for this
Ligand-Target Pair
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