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Compile Data Set for Download or QSAR

Found 202 hits with Last Name = 'rogers' and Initial = 'ne'   
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))
BDBM506627
PNG
(US11046649, Ex. 5)
Show SMILES Fc1cc2ncn([C@@H]3C[C@H]4[C@H](CNC(c5ccc(Cl)cc5)C(F)(F)F)[C@H]4C3)c2cc1F |r|
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n/an/a 0.520n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of IDO1 in human HeLa cells using tryptophan as substrate incubated for 24 hrs by RFMS assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00679
BindingDB Entry DOI: 10.7270/Q2RJ4P9S
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))
BDBM50578624
PNG
(CHEMBL4856710)
Show SMILES [H][C@@]12C[C@H](C[C@]1([H])[C@H]2C(C)NC(=O)c1ccc(Cl)cc1)c1ccnc2ccc(F)cc12 |r|
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n/an/a 0.600n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of IDO1 in human HeLa cells using tryptophan as substrate incubated for 24 hrs by RFMS assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00679
BindingDB Entry DOI: 10.7270/Q2RJ4P9S
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))
BDBM50578623
PNG
(CHEMBL4858888)
Show SMILES [H][C@@]12C[C@H](C[C@]1([H])[C@H]2C(C)NC(=O)c1ccc(Cl)cc1)n1cnc2cc(F)c(F)cc12 |r|
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n/an/a 0.690n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of IDO1 in human HeLa cells using tryptophan as substrate incubated for 24 hrs by RFMS assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00679
BindingDB Entry DOI: 10.7270/Q2RJ4P9S
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))
BDBM50578677
PNG
(CHEMBL4849690)
Show SMILES [H][C@@]12C[C@H](C[C@]1([H])[C@H]2C(CC)c1nc2cc(Cl)ccc2[nH]1)c1ccnc2ccc(F)cc12 |r|
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n/an/a 0.920n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of IDO1 in human HeLa cells using tryptophan as substrate incubated for 24 hrs by RFMS assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00679
BindingDB Entry DOI: 10.7270/Q2RJ4P9S
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))
BDBM50578635
PNG
(CHEMBL4875089)
Show SMILES [H][C@@]12C[C@@H](C[C@]1([H])[C@@H]2C(CC)NC(=O)c1ccc(Cl)cc1)Oc1ccnc2ccc(F)cc12 |r|
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TBA

Assay Description
Inhibition of IDO1 in human HeLa cells using tryptophan as substrate incubated for 24 hrs by RFMS assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00679
BindingDB Entry DOI: 10.7270/Q2RJ4P9S
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Mus musculus)
BDBM50578623
PNG
(CHEMBL4858888)
Show SMILES [H][C@@]12C[C@H](C[C@]1([H])[C@H]2C(C)NC(=O)c1ccc(Cl)cc1)n1cnc2cc(F)c(F)cc12 |r|
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n/an/a 1n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of IDO1 in mouse Panc02 cells assessed as reduction in NFK level incubated for 48 hrs by RFMS analysis


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00679
BindingDB Entry DOI: 10.7270/Q2RJ4P9S
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))
BDBM50578639
PNG
(CHEMBL4868112)
Show SMILES [H][C@@]12C[C@@H](C[C@]1([H])[C@@H]2C(CC)NC(=O)c1ccc(Cl)cc1)Oc1ccnc2cc(F)ccc12 |r|
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n/an/a 1.40n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of IDO1 in human HeLa cells using tryptophan as substrate incubated for 24 hrs by RFMS assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00679
BindingDB Entry DOI: 10.7270/Q2RJ4P9S
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))
BDBM50578633
PNG
(CHEMBL4872522)
Show SMILES [H][C@@]12C[C@H](C[C@]1([H])[C@@H]2C(CC)NC(=O)c1ccc(Cl)cc1)Oc1ccnc2ccccc12 |r|
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n/an/a 1.60n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of IDO1 in human HeLa cells using tryptophan as substrate incubated for 24 hrs by RFMS assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00679
BindingDB Entry DOI: 10.7270/Q2RJ4P9S
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Mus musculus)
BDBM50578625
PNG
(CHEMBL4855340)
Show SMILES [H][C@]1(CC[C@@H](CC1)c1ccnc2ccc(F)cc12)[C@H](C)C(=O)Nc1ccc(Cl)cc1 |r,wU:4.7,wD:1.0,18.21,(31.16,-49.31,;31.94,-50.76,;33.11,-51.77,;34.58,-51.26,;34.85,-49.74,;33.69,-48.73,;32.23,-49.24,;36.31,-49.23,;36.59,-47.71,;38.05,-47.2,;39.23,-48.21,;38.93,-49.73,;40.14,-50.67,;39.94,-52.19,;38.51,-52.78,;38.3,-54.3,;37.29,-51.83,;37.51,-50.31,;30.48,-51.26,;30.19,-52.77,;29.32,-50.25,;27.86,-50.76,;29.61,-48.74,;28.44,-47.73,;28.74,-46.23,;27.58,-45.22,;26.12,-45.72,;24.95,-44.72,;25.83,-47.25,;27,-48.25,)|
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TBA

Assay Description
Inhibition of IDO1 in mouse Panc02 cells assessed as reduction in NFK level incubated for 48 hrs by RFMS analysis


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00679
BindingDB Entry DOI: 10.7270/Q2RJ4P9S
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))
BDBM50578622
PNG
(CHEMBL4861332)
Show SMILES [H][C@]12C[C@@H](C[C@@]1([H])[C@]2([H])[C@@H](CC)NC(=O)c1ccc(Cl)cc1)n1cnc2cc(F)c(F)cc12 |r|
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n/an/a 1.70n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of IDO1 in human HeLa cells using tryptophan as substrate incubated for 24 hrs by RFMS assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00679
BindingDB Entry DOI: 10.7270/Q2RJ4P9S
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Mus musculus)
BDBM50578624
PNG
(CHEMBL4856710)
Show SMILES [H][C@@]12C[C@H](C[C@]1([H])[C@H]2C(C)NC(=O)c1ccc(Cl)cc1)c1ccnc2ccc(F)cc12 |r|
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n/an/a 2n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of IDO1 in mouse Panc02 cells assessed as reduction in NFK level incubated for 48 hrs by RFMS analysis


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00679
BindingDB Entry DOI: 10.7270/Q2RJ4P9S
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))
BDBM50578650
PNG
(CHEMBL4866976)
Show SMILES [H][C@@]12C[C@H](C[C@]1([H])[C@H]2C(CC)NC(=O)c1ccc(Cl)cc1)n1cnc2ccc(F)cc12 |r|
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n/an/a 2.60n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of IDO1 in human HeLa cells using tryptophan as substrate incubated for 24 hrs by RFMS assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00679
BindingDB Entry DOI: 10.7270/Q2RJ4P9S
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))
BDBM50578649
PNG
(CHEMBL4866113)
Show SMILES [H][C@@]12C[C@H](C[C@]1([H])[C@H]2C(CC)NC(=O)c1ccc(Cl)cc1)n1cnc2cc(F)ccc12 |r|
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n/an/a 2.60n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of IDO1 in human HeLa cells using tryptophan as substrate incubated for 24 hrs by RFMS assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00679
BindingDB Entry DOI: 10.7270/Q2RJ4P9S
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))
BDBM50578666
PNG
(CHEMBL4859064)
Show SMILES [H][C@]12C[C@@H](C[C@@]1([H])[C@]2([H])[C@@H](CC)NC(=O)c1ccc(Cl)cc1)n1cnc2ccc(F)cc12 |r|
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n/an/a 2.80n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of IDO1 in human HeLa cells using tryptophan as substrate incubated for 24 hrs by RFMS assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00679
BindingDB Entry DOI: 10.7270/Q2RJ4P9S
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))
BDBM50578666
PNG
(CHEMBL4859064)
Show SMILES [H][C@]12C[C@@H](C[C@@]1([H])[C@]2([H])[C@@H](CC)NC(=O)c1ccc(Cl)cc1)n1cnc2ccc(F)cc12 |r|
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TBA

Assay Description
Inhibition of IDO1 in human HeLa cells using tryptophan as substrate incubated for 24 hrs by RFMS assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00679
BindingDB Entry DOI: 10.7270/Q2RJ4P9S
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))
BDBM50578668
PNG
(CHEMBL4863359)
Show SMILES [H][C@]12C[C@@H](C[C@@]1([H])[C@]2([H])[C@@H](CC)NC(=O)c1ccc(Cl)cc1)n1cnc2ccc(Cl)cc12 |r|
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n/an/a 3.40n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of IDO1 in human HeLa cells using tryptophan as substrate incubated for 24 hrs by RFMS assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00679
BindingDB Entry DOI: 10.7270/Q2RJ4P9S
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))
BDBM50126143
PNG
(Epacadostat | INCB-024360)
Show SMILES NS(=O)(=O)NCCNc1nonc1\C(Nc1ccc(F)c(Br)c1)=N\O
Show InChI InChI=1S/C11H13BrFN7O4S/c12-7-5-6(1-2-8(7)13)17-11(18-21)9-10(20-24-19-9)15-3-4-16-25(14,22)23/h1-2,5,16,21H,3-4H2,(H,15,20)(H,17,18)(H2,14,22,23)
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n/an/a 3.5n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human His-tagged IDO1 (Ala2 to Gly403 residues) expressed in Escherichia coli using tryptophan as substrate preincubated fo...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00679
BindingDB Entry DOI: 10.7270/Q2RJ4P9S
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))
BDBM506659
PNG
(4-chloro-N-((R)-cyclo- propyl((1R,3s,5S,6r)-3- (5,...)
Show SMILES Fc1cc2ncn([C@H]3C[C@H]4[C@@H](C3)[C@@H]4[C@H](NC(=O)c3ccc(Cl)cc3)C3CC3)c2cc1F |r|
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n/an/a 3.60n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of IDO1 in human HeLa cells using tryptophan as substrate incubated for 24 hrs by RFMS assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00679
BindingDB Entry DOI: 10.7270/Q2RJ4P9S
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))
BDBM50578672
PNG
(CHEMBL4869547)
Show SMILES [H][C@]12C[C@@H](C[C@@]1([H])[C@]2([H])[C@@H](CC)NC(=O)c1ccc(Cl)c(F)c1)n1cnc2cc(F)c(F)cc12 |r|
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n/an/a 3.90n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of IDO1 in human HeLa cells using tryptophan as substrate incubated for 24 hrs by RFMS assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00679
BindingDB Entry DOI: 10.7270/Q2RJ4P9S
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))
BDBM50578655
PNG
(CHEMBL4856417)
Show SMILES [H][C@@]12C[C@H](C[C@]1([H])[C@H]2C(CC)NC(=O)c1ccc(Cl)cc1)n1cnc2ccc(F)c(F)c12 |r|
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n/an/a 4n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of IDO1 in human HeLa cells using tryptophan as substrate incubated for 24 hrs by RFMS assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00679
BindingDB Entry DOI: 10.7270/Q2RJ4P9S
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))
BDBM50578638
PNG
(CHEMBL4873928)
Show SMILES [H][C@@]12C[C@@H](C[C@]1([H])[C@@H]2CNC(=O)c1ccc(Cl)cc1)Oc1ccnc2ccc(F)cc12 |r|
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n/an/a 4.20n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of IDO1 in human HeLa cells using tryptophan as substrate incubated for 24 hrs by RFMS assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00679
BindingDB Entry DOI: 10.7270/Q2RJ4P9S
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))
BDBM50578673
PNG
(CHEMBL4853672)
Show SMILES [H][C@]12C[C@@H](C[C@@]1([H])[C@]2([H])[C@@H](CC)NC(=O)c1ccc(cc1)C#N)n1cnc2cc(F)c(F)cc12 |r|
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n/an/a 4.40n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of IDO1 in human HeLa cells using tryptophan as substrate incubated for 24 hrs by RFMS assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00679
BindingDB Entry DOI: 10.7270/Q2RJ4P9S
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))
BDBM50578656
PNG
(CHEMBL4858219)
Show SMILES [H][C@@]12C[C@H](C[C@]1([H])[C@H]2C(CC)NC(=O)c1ccc(Cl)cc1)n1cnc2cc(F)c(F)cc12 |r|
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n/an/a 4.60n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of IDO1 in human HeLa cells using tryptophan as substrate incubated for 24 hrs by RFMS assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00679
BindingDB Entry DOI: 10.7270/Q2RJ4P9S
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))
BDBM50578651
PNG
(CHEMBL4866916)
Show SMILES [H][C@@]12C[C@H](C[C@]1([H])[C@H]2C(CC)NC(=O)c1ccc(Cl)cc1)n1cnc2cccc(F)c12 |r|
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n/an/a 5.20n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of IDO1 in human HeLa cells using tryptophan as substrate incubated for 24 hrs by RFMS assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00679
BindingDB Entry DOI: 10.7270/Q2RJ4P9S
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))
BDBM50578674
PNG
(CHEMBL4849414)
Show SMILES [H][C@]12C[C@@H](C[C@@]1([H])[C@]2([H])[C@@H](C)NC(=O)c1ccc(Cl)cc1)n1cnc2cc(F)c(F)cc12 |r|
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n/an/a 5.30n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of IDO1 in human HeLa cells using tryptophan as substrate incubated for 24 hrs by RFMS assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00679
BindingDB Entry DOI: 10.7270/Q2RJ4P9S
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Mus musculus)
BDBM50578625
PNG
(CHEMBL4855340)
Show SMILES [H][C@]1(CC[C@@H](CC1)c1ccnc2ccc(F)cc12)[C@H](C)C(=O)Nc1ccc(Cl)cc1 |r,wU:4.7,wD:1.0,18.21,(31.16,-49.31,;31.94,-50.76,;33.11,-51.77,;34.58,-51.26,;34.85,-49.74,;33.69,-48.73,;32.23,-49.24,;36.31,-49.23,;36.59,-47.71,;38.05,-47.2,;39.23,-48.21,;38.93,-49.73,;40.14,-50.67,;39.94,-52.19,;38.51,-52.78,;38.3,-54.3,;37.29,-51.83,;37.51,-50.31,;30.48,-51.26,;30.19,-52.77,;29.32,-50.25,;27.86,-50.76,;29.61,-48.74,;28.44,-47.73,;28.74,-46.23,;27.58,-45.22,;26.12,-45.72,;24.95,-44.72,;25.83,-47.25,;27,-48.25,)|
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TBA

Assay Description
In vivo inhibition of IDO1 in tumor of po dosed NSG mouse xenografted with human SKOV3 cells assessed as reduction in KYN level administered twice da...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00679
BindingDB Entry DOI: 10.7270/Q2RJ4P9S
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))
BDBM50578634
PNG
(CHEMBL4846874)
Show SMILES [H][C@@]12C[C@H](C[C@]1([H])[C@@H]2C(CC)NC(=O)c1ccc(Cl)cc1)Oc1ccnc2ccc(F)cc12 |r|
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TBA

Assay Description
Inhibition of IDO1 in human HeLa cells using tryptophan as substrate incubated for 24 hrs by RFMS assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00679
BindingDB Entry DOI: 10.7270/Q2RJ4P9S
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))
BDBM50578643
PNG
(CHEMBL4854742)
Show SMILES [H][C@@]12C[C@H](C[C@]1([H])[C@H]2C(CC)NC(=O)c1ccc(Cl)cc1)NC(=O)c1cncc(F)c1 |r|
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TBA

Assay Description
Inhibition of IDO1 in human HeLa cells using tryptophan as substrate incubated for 24 hrs by RFMS assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00679
BindingDB Entry DOI: 10.7270/Q2RJ4P9S
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))
BDBM50578654
PNG
(CHEMBL4852566)
Show SMILES [H][C@@]12C[C@H](C[C@]1([H])[C@H]2C(CC)NC(=O)c1ccc(Cl)cc1)n1cnc2cc(F)cc(F)c12 |r|
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TBA

Assay Description
Inhibition of IDO1 in human HeLa cells using tryptophan as substrate incubated for 24 hrs by RFMS assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00679
BindingDB Entry DOI: 10.7270/Q2RJ4P9S
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))
BDBM50578647
PNG
(CHEMBL4878766)
Show SMILES [H][C@@]12C[C@H](C[C@]1([H])[C@H]2C(CC)NC(=O)c1ccc(Cl)cc1)n1cnc2ccccc12 |r|
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TBA

Assay Description
Inhibition of IDO1 in human HeLa cells using tryptophan as substrate incubated for 24 hrs by RFMS assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00679
BindingDB Entry DOI: 10.7270/Q2RJ4P9S
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))
BDBM50578642
PNG
(CHEMBL4853036)
Show SMILES [H][C@@]12C[C@H](C[C@]1([H])[C@H]2C(C)NC(=O)c1ccc(cc1)C#N)Oc1ncnc2cc(F)ccc12 |r|
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TBA

Assay Description
Inhibition of IDO1 in human HeLa cells using tryptophan as substrate incubated for 24 hrs by RFMS assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00679
BindingDB Entry DOI: 10.7270/Q2RJ4P9S
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))
BDBM50578653
PNG
(CHEMBL4872039)
Show SMILES [H][C@@]12C[C@H](C[C@]1([H])[C@H]2C(CC)NC(=O)c1ccc(Cl)cc1)n1cnc2c(F)cc(F)cc12 |r|
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TBA

Assay Description
Inhibition of IDO1 in human HeLa cells using tryptophan as substrate incubated for 24 hrs by RFMS assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00679
BindingDB Entry DOI: 10.7270/Q2RJ4P9S
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))
BDBM50578648
PNG
(CHEMBL4873803)
Show SMILES [H][C@@]12C[C@H](C[C@]1([H])[C@H]2C(CC)NC(=O)c1ccc(Cl)cc1)n1cnc2c(F)cccc12 |r|
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TBA

Assay Description
Inhibition of IDO1 in human HeLa cells using tryptophan as substrate incubated for 24 hrs by RFMS assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00679
BindingDB Entry DOI: 10.7270/Q2RJ4P9S
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))
BDBM50578675
PNG
(CHEMBL4845961)
Show SMILES [H][C@@]12C[C@H](C[C@]1([H])[C@H]2C(C)(C)NC(=O)c1ccc(Cl)cc1)n1cnc2cc(F)c(F)cc12 |r|
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TBA

Assay Description
Inhibition of IDO1 in human HeLa cells using tryptophan as substrate incubated for 24 hrs by RFMS assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00679
BindingDB Entry DOI: 10.7270/Q2RJ4P9S
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))
BDBM50578644
PNG
(CHEMBL4848111)
Show SMILES [H][C@@]12C[C@H](C[C@]1([H])[C@H]2C(CC)NC(=O)c1ccc(Cl)cc1)n1cnc2cccc(F)c2c1=O |r|
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TBA

Assay Description
Inhibition of IDO1 in human HeLa cells using tryptophan as substrate incubated for 24 hrs by RFMS assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00679
BindingDB Entry DOI: 10.7270/Q2RJ4P9S
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))
BDBM50578678
PNG
(CHEMBL4871068)
Show SMILES [H][C@]12C[C@@H](C[C@@]1([H])[C@@]2([H])[C@H](CC)NC(=O)c1ccc(Cl)cc1)n1cnc2ccc(F)cc12 |r|
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TBA

Assay Description
Inhibition of IDO1 in human HeLa cells using tryptophan as substrate incubated for 24 hrs by RFMS assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00679
BindingDB Entry DOI: 10.7270/Q2RJ4P9S
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))
BDBM50578669
PNG
(CHEMBL4848514)
Show SMILES [H][C@]12C[C@@H](C[C@@]1([H])[C@]2([H])[C@@H](CC)NC(=O)c1ccc(Cl)cc1)n1cnc2ccc(cc12)C#N |r|
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TBA

Assay Description
Inhibition of IDO1 in human HeLa cells using tryptophan as substrate incubated for 24 hrs by RFMS assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00679
BindingDB Entry DOI: 10.7270/Q2RJ4P9S
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))
BDBM50578627
PNG
(CHEMBL4872488)
Show SMILES Clc1ccc(NC(=O)C[C@H]2CC[C@H](CC2)c2ccccc2)cc1 |r,wU:9.8,12.15,(62.65,-4.4,;61.88,-5.74,;62.65,-7.07,;61.88,-8.41,;60.34,-8.4,;59.57,-9.73,;58.03,-9.73,;57.26,-11.07,;57.26,-8.4,;55.72,-8.4,;54.95,-9.73,;53.41,-9.73,;52.64,-8.39,;53.42,-7.06,;54.95,-7.06,;51.1,-8.38,;50.34,-7.05,;48.81,-7.04,;48.03,-8.37,;48.8,-9.71,;50.34,-9.71,;59.57,-7.08,;60.33,-5.74,)|
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TBA

Assay Description
Inhibition of IDO1 in human HeLa cells using tryptophan as substrate incubated for 24 hrs by RFMS assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00679
BindingDB Entry DOI: 10.7270/Q2RJ4P9S
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))
BDBM50578667
PNG
(CHEMBL4864639)
Show SMILES [H][C@]12C[C@@H](C[C@@]1([H])[C@]2([H])[C@@H](CC)NC(=O)c1ccc(Cl)cc1)n1c(C)nc2ccc(F)cc12 |r|
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TBA

Assay Description
Inhibition of IDO1 in human HeLa cells using tryptophan as substrate incubated for 24 hrs by RFMS assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00679
BindingDB Entry DOI: 10.7270/Q2RJ4P9S
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))
BDBM50578632
PNG
(CHEMBL4852532)
Show SMILES [H][C@@]12C[C@@H](C[C@]1([H])[C@H]2C(CC)NC(=O)c1ccc(Cl)cc1)Oc1ccnc2ccccc12 |r|
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TBA

Assay Description
Inhibition of IDO1 in human HeLa cells using tryptophan as substrate incubated for 24 hrs by RFMS assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00679
BindingDB Entry DOI: 10.7270/Q2RJ4P9S
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))
BDBM50126143
PNG
(Epacadostat | INCB-024360)
Show SMILES NS(=O)(=O)NCCNc1nonc1\C(Nc1ccc(F)c(Br)c1)=N\O
Show InChI InChI=1S/C11H13BrFN7O4S/c12-7-5-6(1-2-8(7)13)17-11(18-21)9-10(20-24-19-9)15-3-4-16-25(14,22)23/h1-2,5,16,21H,3-4H2,(H,15,20)(H,17,18)(H2,14,22,23)
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n/an/a 11n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of IDO1 in human HeLa cells using tryptophan as substrate incubated for 24 hrs by RFMS assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00679
BindingDB Entry DOI: 10.7270/Q2RJ4P9S
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))
BDBM50578657
PNG
(CHEMBL4862584)
Show SMILES [H][C@@]12C[C@H](C[C@]1([H])[C@H]2C(CC)NC(=O)c1ccc(Cl)cc1)n1cnc2cc(Cl)c(Cl)cc12 |r|
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TBA

Assay Description
Inhibition of IDO1 in human HeLa cells using tryptophan as substrate incubated for 24 hrs by RFMS assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00679
BindingDB Entry DOI: 10.7270/Q2RJ4P9S
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))
BDBM370555
PNG
((1R,4r)-4-((R)-2-((S)-6-fluoro-5H-imidazo[5,1- a]i...)
Show SMILES O[C@H](C[C@H]1c2c(cccc2F)-c2cncn12)[C@H]1CC[C@H](O)CC1 |r,wU:19.22,wD:3.2,1.0,16.19,(-.99,-3.03,;-.22,-1.7,;-.99,-.37,;-2.53,-.37,;-3.37,.92,;-4.85,.53,;-5.94,1.61,;-5.54,3.1,;-4.06,3.5,;-2.97,2.41,;-1.48,2.81,;-4.93,-1.01,;-5.9,-2.21,;-5.06,-3.5,;-3.58,-3.1,;-3.5,-1.56,;1.32,-1.7,;2.09,-3.03,;3.63,-3.03,;4.4,-1.7,;5.94,-1.7,;3.63,-.37,;2.09,-.37,)|
Show InChI InChI=1S/C18H21FN2O2/c19-14-3-1-2-13-16-9-20-10-21(16)15(18(13)14)8-17(23)11-4-6-12(22)7-5-11/h1-3,9-12,15,17,22-23H,4-8H2/t11-,12-,15-,17+/m0/s1
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TBA

Assay Description
Inhibition of recombinant human His-tagged IDO1 (Ala2 to Gly403 residues) expressed in Escherichia coli using tryptophan as substrate preincubated fo...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00679
BindingDB Entry DOI: 10.7270/Q2RJ4P9S
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))
BDBM50578624
PNG
(CHEMBL4856710)
Show SMILES [H][C@@]12C[C@H](C[C@]1([H])[C@H]2C(C)NC(=O)c1ccc(Cl)cc1)c1ccnc2ccc(F)cc12 |r|
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TBA

Assay Description
Inhibition of IDO1 in human whole blood stimulated with IFNgamma/LPS using L-tryptophan/kynurenine as substrate incubated for 15 mins followed by IFN...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00679
BindingDB Entry DOI: 10.7270/Q2RJ4P9S
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Mus musculus)
BDBM50578622
PNG
(CHEMBL4861332)
Show SMILES [H][C@]12C[C@@H](C[C@@]1([H])[C@]2([H])[C@@H](CC)NC(=O)c1ccc(Cl)cc1)n1cnc2cc(F)c(F)cc12 |r|
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TBA

Assay Description
Inhibition of IDO1 in mouse Panc02 cells assessed as reduction in NFK level incubated for 48 hrs by RFMS analysis


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00679
BindingDB Entry DOI: 10.7270/Q2RJ4P9S
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))
BDBM50578637
PNG
(CHEMBL4872803)
Show SMILES [H][C@@]12C[C@@H](C[C@]1([H])[C@H]2CNC(=O)c1ccc(Cl)cc1)Oc1ccnc2ccc(F)cc12 |r|
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TBA

Assay Description
Inhibition of IDO1 in human HeLa cells using tryptophan as substrate incubated for 24 hrs by RFMS assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00679
BindingDB Entry DOI: 10.7270/Q2RJ4P9S
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))
BDBM370555
PNG
((1R,4r)-4-((R)-2-((S)-6-fluoro-5H-imidazo[5,1- a]i...)
Show SMILES O[C@H](C[C@H]1c2c(cccc2F)-c2cncn12)[C@H]1CC[C@H](O)CC1 |r,wU:19.22,wD:3.2,1.0,16.19,(-.99,-3.03,;-.22,-1.7,;-.99,-.37,;-2.53,-.37,;-3.37,.92,;-4.85,.53,;-5.94,1.61,;-5.54,3.1,;-4.06,3.5,;-2.97,2.41,;-1.48,2.81,;-4.93,-1.01,;-5.9,-2.21,;-5.06,-3.5,;-3.58,-3.1,;-3.5,-1.56,;1.32,-1.7,;2.09,-3.03,;3.63,-3.03,;4.4,-1.7,;5.94,-1.7,;3.63,-.37,;2.09,-.37,)|
Show InChI InChI=1S/C18H21FN2O2/c19-14-3-1-2-13-16-9-20-10-21(16)15(18(13)14)8-17(23)11-4-6-12(22)7-5-11/h1-3,9-12,15,17,22-23H,4-8H2/t11-,12-,15-,17+/m0/s1
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TBA

Assay Description
Inhibition of recombinant human His-tagged IDO1 (Ala2 to Gly403 residues) expressed in Escherichia coli using tryptophan as substrate preincubated fo...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00679
BindingDB Entry DOI: 10.7270/Q2RJ4P9S
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))
BDBM50578640
PNG
(CHEMBL4873892)
Show SMILES [H][C@@]12C[C@@H](C[C@]1([H])[C@@H]2C(CC)NC(=O)c1ccc(Cl)cc1)Oc1ccnc2cccnc12 |r|
PDB
MMDB

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KEGG

UniProtKB/SwissProt

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PC cid
PC sid
UniChem
Article
PubMed
n/an/a 18n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of IDO1 in human HeLa cells using tryptophan as substrate incubated for 24 hrs by RFMS assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00679
BindingDB Entry DOI: 10.7270/Q2RJ4P9S
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))
BDBM50578645
PNG
(CHEMBL4865079)
Show SMILES [H][C@@]12C[C@H](C[C@]1([H])[C@H]2C(CC)NC(=O)c1ccc(Cl)cc1)n1cc(nn1)C1CC1 |r|
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 19n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of IDO1 in human HeLa cells using tryptophan as substrate incubated for 24 hrs by RFMS assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00679
BindingDB Entry DOI: 10.7270/Q2RJ4P9S
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))
BDBM50578662
PNG
(CHEMBL4861936)
Show SMILES [H][C@@]12C[C@H](C[C@]1([H])[C@H]2C(CC)NC(=O)c1ccc(Cl)cc1)n1cnc2cc(F)cnc12 |r|
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 19n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of IDO1 in human HeLa cells using tryptophan as substrate incubated for 24 hrs by RFMS assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00679
BindingDB Entry DOI: 10.7270/Q2RJ4P9S
More data for this
Ligand-Target Pair
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