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Compile Data Set for Download or QSAR

Found 76 hits Enz. Inhib. hit(s) with all data for entry = 50011640   
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))
BDBM50285416
PNG
(CHEMBL4161733)
Show SMILES [H][C@]1(CC[C@@H](CC1)c1ccnc2ccc(F)cc12)[C@@H](C)C(=O)Nc1ccc(Cl)cc1 |r,wU:18.21,1.0,wD:4.7,(66.16,-9.22,;66.17,-7.68,;66.16,-6.15,;67.5,-5.38,;68.84,-6.15,;68.83,-7.69,;67.5,-8.46,;70.18,-5.39,;71.5,-6.16,;72.84,-5.4,;72.84,-3.85,;71.5,-3.08,;71.5,-1.55,;70.17,-.79,;68.84,-1.56,;67.5,-.8,;68.85,-3.09,;70.18,-3.85,;64.83,-8.46,;64.84,-10,;63.5,-7.69,;63.49,-6.14,;62.16,-8.46,;60.83,-7.69,;59.49,-8.47,;58.15,-7.69,;58.16,-6.14,;56.82,-5.38,;59.49,-5.38,;60.83,-6.14,)|
Show InChI InChI=1S/C24H24ClFN2O/c1-15(24(29)28-20-9-6-18(25)7-10-20)16-2-4-17(5-3-16)21-12-13-27-23-11-8-19(26)14-22(21)23/h6-17H,2-5H2,1H3,(H,28,29)/t15-,16-,17+/m1/s1
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n/an/a 4.20n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of IDO1 in human SKOV3 cells


Citation and Details

Article DOI: 10.1016/j.bmcl.2020.127744
BindingDB Entry DOI: 10.7270/Q29S1VP1
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))
BDBM50549651
PNG
(CHEMBL4749799)
Show SMILES Fc1ccc2nccc(C3=CCCN(CC3)C(=O)C(=O)Nc3ccc(Cl)cc3F)c2c1 |t:9|
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n/an/a 5n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of IDO1 in human SKOV3 cells


Citation and Details

Article DOI: 10.1016/j.bmcl.2020.127744
BindingDB Entry DOI: 10.7270/Q29S1VP1
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))
BDBM50549640
PNG
(CHEMBL4753967)
Show SMILES O[C@H]1CN(CC[C@@H]1c1ccnc2ccc(F)cc12)C(=O)C(=O)Nc1ccc(Cl)cc1 |r|
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n/an/a 6.10n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of IDO1 in human SKOV3 cells


Citation and Details

Article DOI: 10.1016/j.bmcl.2020.127744
BindingDB Entry DOI: 10.7270/Q29S1VP1
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))
BDBM50549662
PNG
(CHEMBL4740188)
Show SMILES Fc1ccc2nccc(C3CCN(CC3)C(=O)C(=O)Nc3ccc(Cl)cc3F)c2c1
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n/an/a 7n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of IDO1 in human SKOV3 cells


Citation and Details

Article DOI: 10.1016/j.bmcl.2020.127744
BindingDB Entry DOI: 10.7270/Q29S1VP1
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))
BDBM50549650
PNG
(CHEMBL4764848)
Show SMILES Fc1ccc2nccc(C3CCCN(CC3)C(=O)C(=O)Nc3ccc(Cl)cc3F)c2c1
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n/an/a 8n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of IDO1 in human SKOV3 cells


Citation and Details

Article DOI: 10.1016/j.bmcl.2020.127744
BindingDB Entry DOI: 10.7270/Q29S1VP1
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))
BDBM50549648
PNG
(CHEMBL4777262)
Show SMILES Fc1ccc2nccc(C3CCN(CC3(F)F)C(=O)C(=O)Nc3ccc(Cl)cc3)c2c1
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n/an/a 9n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of IDO1 in human SKOV3 cells


Citation and Details

Article DOI: 10.1016/j.bmcl.2020.127744
BindingDB Entry DOI: 10.7270/Q29S1VP1
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))
BDBM50235921
PNG
(CHEMBL584991)
Show SMILES Nc1nonc1\C(Nc1ccc(F)c(Cl)c1)=N\O
Show InChI InChI=1S/C9H7ClFN5O2/c10-5-3-4(1-2-6(5)11)13-9(14-17)7-8(12)16-18-15-7/h1-3,17H,(H2,12,16)(H,13,14)
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n/an/a 14n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of IDO1 in human SKOV3 cells


Citation and Details

Article DOI: 10.1016/j.bmcl.2020.127744
BindingDB Entry DOI: 10.7270/Q29S1VP1
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))
BDBM50549543
PNG
(CHEMBL4746699)
Show SMILES Fc1ccc2nccc(C3CCN(CC3)C(=O)C(=O)Nc3ccc(Cl)cc3)c2c1
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n/an/a 15n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of IDO1 in human SKOV3 cells


Citation and Details

Article DOI: 10.1016/j.bmcl.2020.127744
BindingDB Entry DOI: 10.7270/Q29S1VP1
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))
BDBM50549657
PNG
(CHEMBL4754544)
Show SMILES Fc1ccc2c(ccnc2c1)C1CCN(CC1)C(=O)C(=O)Nc1ccc(Cl)cc1
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n/an/a 19n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of IDO1 in human SKOV3 cells


Citation and Details

Article DOI: 10.1016/j.bmcl.2020.127744
BindingDB Entry DOI: 10.7270/Q29S1VP1
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))
BDBM50549656
PNG
(CHEMBL4747072)
Show SMILES Clc1ccc(NC(=O)C(=O)N2CCC(CC2)c2ccnc3ccc(Cl)cc23)cc1
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n/an/a 19n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of IDO1 in human SKOV3 cells


Citation and Details

Article DOI: 10.1016/j.bmcl.2020.127744
BindingDB Entry DOI: 10.7270/Q29S1VP1
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))
BDBM50549659
PNG
(CHEMBL4751316)
Show SMILES FC(F)c1ccc(NC(=O)C(=O)N2CCC(CC2)c2ccnc3ccc(F)cc23)cc1
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n/an/a 21n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of IDO1 in human SKOV3 cells


Citation and Details

Article DOI: 10.1016/j.bmcl.2020.127744
BindingDB Entry DOI: 10.7270/Q29S1VP1
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))
BDBM50549649
PNG
(CHEMBL4752081)
Show SMILES CC1(C)CN(CCC1c1ccnc2ccc(F)cc12)C(=O)C(=O)Nc1ccc(Cl)cc1
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n/an/a 23n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of IDO1 in human SKOV3 cells


Citation and Details

Article DOI: 10.1016/j.bmcl.2020.127744
BindingDB Entry DOI: 10.7270/Q29S1VP1
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))
BDBM50549642
PNG
(CHEMBL4781703)
Show SMILES FC(F)c1ccc2c(OCC22CCN(CC2)C(=O)C(=O)Nc2ccc(Cl)cc2)c1
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n/an/a 30n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of IDO1 in human SKOV3 cells


Citation and Details

Article DOI: 10.1016/j.bmcl.2020.127744
BindingDB Entry DOI: 10.7270/Q29S1VP1
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))
BDBM50549542
PNG
(CHEMBL4744209)
Show SMILES FC(F)(F)c1ccc2c(OCC22CCN(CC2)C(=O)C(=O)Nc2ccc(Cl)cc2)c1
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n/an/a 32n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of IDO1 in human SKOV3 cells


Citation and Details

Article DOI: 10.1016/j.bmcl.2020.127744
BindingDB Entry DOI: 10.7270/Q29S1VP1
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))
BDBM50549661
PNG
(CHEMBL4794331)
Show SMILES Fc1ccc2nccc(C3CCN(CC3)C(=O)C(=O)Nc3ccc(cc3)C#N)c2c1
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n/an/a 36n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of IDO1 in human SKOV3 cells


Citation and Details

Article DOI: 10.1016/j.bmcl.2020.127744
BindingDB Entry DOI: 10.7270/Q29S1VP1
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))
BDBM50285416
PNG
(CHEMBL4161733)
Show SMILES [H][C@]1(CC[C@@H](CC1)c1ccnc2ccc(F)cc12)[C@@H](C)C(=O)Nc1ccc(Cl)cc1 |r,wU:18.21,1.0,wD:4.7,(66.16,-9.22,;66.17,-7.68,;66.16,-6.15,;67.5,-5.38,;68.84,-6.15,;68.83,-7.69,;67.5,-8.46,;70.18,-5.39,;71.5,-6.16,;72.84,-5.4,;72.84,-3.85,;71.5,-3.08,;71.5,-1.55,;70.17,-.79,;68.84,-1.56,;67.5,-.8,;68.85,-3.09,;70.18,-3.85,;64.83,-8.46,;64.84,-10,;63.5,-7.69,;63.49,-6.14,;62.16,-8.46,;60.83,-7.69,;59.49,-8.47,;58.15,-7.69,;58.16,-6.14,;56.82,-5.38,;59.49,-5.38,;60.83,-6.14,)|
Show InChI InChI=1S/C24H24ClFN2O/c1-15(24(29)28-20-9-6-18(25)7-10-20)16-2-4-17(5-3-16)21-12-13-27-23-11-8-19(26)14-22(21)23/h6-17H,2-5H2,1H3,(H,28,29)/t15-,16-,17+/m1/s1
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n/an/a 47n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of IDO1 in human whole blood


Citation and Details

Article DOI: 10.1016/j.bmcl.2020.127744
BindingDB Entry DOI: 10.7270/Q29S1VP1
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))
BDBM50549647
PNG
(CHEMBL4795047)
Show SMILES O[C@@H]1CN(CC[C@H]1c1ccnc2ccc(F)cc12)C(=O)C(=O)Nc1ccc(Cl)cc1 |r|
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n/an/a 50n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of IDO1 in human SKOV3 cells


Citation and Details

Article DOI: 10.1016/j.bmcl.2020.127744
BindingDB Entry DOI: 10.7270/Q29S1VP1
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))
BDBM50549658
PNG
(CHEMBL4793303)
Show SMILES Fc1ccc2nccc(C3CCN(CC3)C(=O)C(=O)Nc3ccc(Cl)cn3)c2c1
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n/an/a 70n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of IDO1 in human SKOV3 cells


Citation and Details

Article DOI: 10.1016/j.bmcl.2020.127744
BindingDB Entry DOI: 10.7270/Q29S1VP1
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))
BDBM50549643
PNG
(CHEMBL4788833)
Show SMILES FC(F)(F)c1ccc2c(OCC22CCN(CC2)C(=O)C(=O)Nc2ccc(Cl)cn2)c1
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n/an/a 73n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of IDO1 in human SKOV3 cells


Citation and Details

Article DOI: 10.1016/j.bmcl.2020.127744
BindingDB Entry DOI: 10.7270/Q29S1VP1
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))
BDBM50549634
PNG
(CHEMBL4745027)
Show SMILES Clc1ccc(NC(=O)C(=O)N2CCC(CC2)c2ccccc2)cc1
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n/an/a 90n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of IDO1 in human SKOV3 cells


Citation and Details

Article DOI: 10.1016/j.bmcl.2020.127744
BindingDB Entry DOI: 10.7270/Q29S1VP1
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))
BDBM50549660
PNG
(CHEMBL4792463)
Show SMILES Fc1ccc2nccc(C3CCN(CC3)C(=O)C(=O)Nc3ccc(cc3)C(F)(F)F)c2c1
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n/an/a 90n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of IDO1 in human SKOV3 cells


Citation and Details

Article DOI: 10.1016/j.bmcl.2020.127744
BindingDB Entry DOI: 10.7270/Q29S1VP1
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))
BDBM50549646
PNG
(CHEMBL4779227)
Show SMILES O[C@@H]1CN(CC[C@@H]1c1ccnc2ccc(F)cc12)C(=O)C(=O)Nc1ccc(Cl)cc1 |r|
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n/an/a 110n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of IDO1 in human SKOV3 cells


Citation and Details

Article DOI: 10.1016/j.bmcl.2020.127744
BindingDB Entry DOI: 10.7270/Q29S1VP1
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))
BDBM50549655
PNG
(CHEMBL4758583)
Show SMILES Clc1ccc(NC(=O)C(=O)N2CCC(CC2)c2ccnc3ccc(cc23)C#N)cc1
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n/an/a 118n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of IDO1 in human SKOV3 cells


Citation and Details

Article DOI: 10.1016/j.bmcl.2020.127744
BindingDB Entry DOI: 10.7270/Q29S1VP1
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))
BDBM50235921
PNG
(CHEMBL584991)
Show SMILES Nc1nonc1\C(Nc1ccc(F)c(Cl)c1)=N\O
Show InChI InChI=1S/C9H7ClFN5O2/c10-5-3-4(1-2-6(5)11)13-9(14-17)7-8(12)16-18-15-7/h1-3,17H,(H2,12,16)(H,13,14)
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n/an/a 210n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of IDO1 (unknown origin) by enzymatic assay


Citation and Details

Article DOI: 10.1016/j.bmcl.2020.127744
BindingDB Entry DOI: 10.7270/Q29S1VP1
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))
BDBM50549653
PNG
(CHEMBL4757209)
Show SMILES Clc1ccc(NC(=O)C(=O)N2CCC(CC2)c2cccc(Cl)c2Cl)nc1
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TBA

Assay Description
Inhibition of IDO1 in human SKOV3 cells


Citation and Details

Article DOI: 10.1016/j.bmcl.2020.127744
BindingDB Entry DOI: 10.7270/Q29S1VP1
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))
BDBM50549652
PNG
(CHEMBL4757244)
Show SMILES FC(F)(F)c1nccc(C2CCN(CC2)C(=O)C(=O)Nc2ccc(Cl)cn2)c1Cl
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TBA

Assay Description
Inhibition of IDO1 in human SKOV3 cells


Citation and Details

Article DOI: 10.1016/j.bmcl.2020.127744
BindingDB Entry DOI: 10.7270/Q29S1VP1
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))
BDBM50549640
PNG
(CHEMBL4753967)
Show SMILES O[C@H]1CN(CC[C@@H]1c1ccnc2ccc(F)cc12)C(=O)C(=O)Nc1ccc(Cl)cc1 |r|
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n/an/a 330n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of IDO1 in human whole blood


Citation and Details

Article DOI: 10.1016/j.bmcl.2020.127744
BindingDB Entry DOI: 10.7270/Q29S1VP1
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))
BDBM50549637
PNG
(CHEMBL4780914)
Show SMILES CS(=O)(=O)NCCCNC(=O)C(\Nc1ccc(F)c(Br)c1)=N\O
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TBA

Assay Description
Inhibition of IDO1 in human SKOV3 cells


Citation and Details

Article DOI: 10.1016/j.bmcl.2020.127744
BindingDB Entry DOI: 10.7270/Q29S1VP1
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))
BDBM50549654
PNG
(CHEMBL4754367)
Show SMILES Clc1ccc(NC(=O)C(=O)N2CCC(CC2)c2ccnc3ccnn23)nc1
PDB
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n/an/a 433n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of IDO1 in human SKOV3 cells


Citation and Details

Article DOI: 10.1016/j.bmcl.2020.127744
BindingDB Entry DOI: 10.7270/Q29S1VP1
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))
BDBM50549644
PNG
(CHEMBL4796121)
Show SMILES Clc1ccc(NC(=O)C(=O)N2CCC3(COc4ccccc34)CC2)nc1
PDB
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n/an/a 490n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of IDO1 in human SKOV3 cells


Citation and Details

Article DOI: 10.1016/j.bmcl.2020.127744
BindingDB Entry DOI: 10.7270/Q29S1VP1
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))
BDBM50549641
PNG
(CHEMBL4754956)
Show SMILES FC(F)(F)c1ccc2c(OCC22CCCN(CC2)C(=O)C(=O)Nc2ccc(Cl)cc2)c1
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TBA

Assay Description
Inhibition of IDO1 in human SKOV3 cells


Citation and Details

Article DOI: 10.1016/j.bmcl.2020.127744
BindingDB Entry DOI: 10.7270/Q29S1VP1
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50285416
PNG
(CHEMBL4161733)
Show SMILES [H][C@]1(CC[C@@H](CC1)c1ccnc2ccc(F)cc12)[C@@H](C)C(=O)Nc1ccc(Cl)cc1 |r,wU:18.21,1.0,wD:4.7,(66.16,-9.22,;66.17,-7.68,;66.16,-6.15,;67.5,-5.38,;68.84,-6.15,;68.83,-7.69,;67.5,-8.46,;70.18,-5.39,;71.5,-6.16,;72.84,-5.4,;72.84,-3.85,;71.5,-3.08,;71.5,-1.55,;70.17,-.79,;68.84,-1.56,;67.5,-.8,;68.85,-3.09,;70.18,-3.85,;64.83,-8.46,;64.84,-10,;63.5,-7.69,;63.49,-6.14,;62.16,-8.46,;60.83,-7.69,;59.49,-8.47,;58.15,-7.69,;58.16,-6.14,;56.82,-5.38,;59.49,-5.38,;60.83,-6.14,)|
Show InChI InChI=1S/C24H24ClFN2O/c1-15(24(29)28-20-9-6-18(25)7-10-20)16-2-4-17(5-3-16)21-12-13-27-23-11-8-19(26)14-22(21)23/h6-17H,2-5H2,1H3,(H,28,29)/t15-,16-,17+/m1/s1
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n/an/a 730n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of CYP2C9 (unknown origin)


Citation and Details

Article DOI: 10.1016/j.bmcl.2020.127744
BindingDB Entry DOI: 10.7270/Q29S1VP1
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))
BDBM50549638
PNG
(CHEMBL4761608)
Show SMILES NS(=O)(=O)NCCCNC(=O)C(\Nc1ccc(F)c(Cl)c1)=N\O
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n/an/a 1.20E+3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of IDO1 in human SKOV3 cells


Citation and Details

Article DOI: 10.1016/j.bmcl.2020.127744
BindingDB Entry DOI: 10.7270/Q29S1VP1
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))
BDBM50549543
PNG
(CHEMBL4746699)
Show SMILES Fc1ccc2nccc(C3CCN(CC3)C(=O)C(=O)Nc3ccc(Cl)cc3)c2c1
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n/an/a 1.60E+3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of IDO1 in human whole blood


Citation and Details

Article DOI: 10.1016/j.bmcl.2020.127744
BindingDB Entry DOI: 10.7270/Q29S1VP1
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))
BDBM50549635
PNG
(CHEMBL4753372)
Show SMILES Fc1ccc(NC(=O)C(=O)N2CCC(CC2)c2ccccc2)cc1Cl
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n/an/a 1.80E+3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of IDO1 in human SKOV3 cells


Citation and Details

Article DOI: 10.1016/j.bmcl.2020.127744
BindingDB Entry DOI: 10.7270/Q29S1VP1
More data for this
Ligand-Target Pair
Cytochrome P450 2C8


(Homo sapiens (Human))
BDBM50285416
PNG
(CHEMBL4161733)
Show SMILES [H][C@]1(CC[C@@H](CC1)c1ccnc2ccc(F)cc12)[C@@H](C)C(=O)Nc1ccc(Cl)cc1 |r,wU:18.21,1.0,wD:4.7,(66.16,-9.22,;66.17,-7.68,;66.16,-6.15,;67.5,-5.38,;68.84,-6.15,;68.83,-7.69,;67.5,-8.46,;70.18,-5.39,;71.5,-6.16,;72.84,-5.4,;72.84,-3.85,;71.5,-3.08,;71.5,-1.55,;70.17,-.79,;68.84,-1.56,;67.5,-.8,;68.85,-3.09,;70.18,-3.85,;64.83,-8.46,;64.84,-10,;63.5,-7.69,;63.49,-6.14,;62.16,-8.46,;60.83,-7.69,;59.49,-8.47,;58.15,-7.69,;58.16,-6.14,;56.82,-5.38,;59.49,-5.38,;60.83,-6.14,)|
Show InChI InChI=1S/C24H24ClFN2O/c1-15(24(29)28-20-9-6-18(25)7-10-20)16-2-4-17(5-3-16)21-12-13-27-23-11-8-19(26)14-22(21)23/h6-17H,2-5H2,1H3,(H,28,29)/t15-,16-,17+/m1/s1
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n/an/a 2.00E+3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of CYP2C8 (unknown origin)


Citation and Details

Article DOI: 10.1016/j.bmcl.2020.127744
BindingDB Entry DOI: 10.7270/Q29S1VP1
More data for this
Ligand-Target Pair
Tryptophan 2,3-dioxygenase


(Homo sapiens (Human))
BDBM50549656
PNG
(CHEMBL4747072)
Show SMILES Clc1ccc(NC(=O)C(=O)N2CCC(CC2)c2ccnc3ccc(Cl)cc23)cc1
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n/an/a 2.50E+3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of TDO in HEK cells


Citation and Details

Article DOI: 10.1016/j.bmcl.2020.127744
BindingDB Entry DOI: 10.7270/Q29S1VP1
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))
BDBM50549645
PNG
(CHEMBL4799553)
Show SMILES O[C@H]1CN(CC[C@H]1c1ccnc2ccc(F)cc12)C(=O)C(=O)Nc1ccc(Cl)cc1 |r|
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n/an/a 3.00E+3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of IDO1 in human SKOV3 cells


Citation and Details

Article DOI: 10.1016/j.bmcl.2020.127744
BindingDB Entry DOI: 10.7270/Q29S1VP1
More data for this
Ligand-Target Pair
Tryptophan 2,3-dioxygenase


(Homo sapiens (Human))
BDBM50285416
PNG
(CHEMBL4161733)
Show SMILES [H][C@]1(CC[C@@H](CC1)c1ccnc2ccc(F)cc12)[C@@H](C)C(=O)Nc1ccc(Cl)cc1 |r,wU:18.21,1.0,wD:4.7,(66.16,-9.22,;66.17,-7.68,;66.16,-6.15,;67.5,-5.38,;68.84,-6.15,;68.83,-7.69,;67.5,-8.46,;70.18,-5.39,;71.5,-6.16,;72.84,-5.4,;72.84,-3.85,;71.5,-3.08,;71.5,-1.55,;70.17,-.79,;68.84,-1.56,;67.5,-.8,;68.85,-3.09,;70.18,-3.85,;64.83,-8.46,;64.84,-10,;63.5,-7.69,;63.49,-6.14,;62.16,-8.46,;60.83,-7.69,;59.49,-8.47,;58.15,-7.69,;58.16,-6.14,;56.82,-5.38,;59.49,-5.38,;60.83,-6.14,)|
Show InChI InChI=1S/C24H24ClFN2O/c1-15(24(29)28-20-9-6-18(25)7-10-20)16-2-4-17(5-3-16)21-12-13-27-23-11-8-19(26)14-22(21)23/h6-17H,2-5H2,1H3,(H,28,29)/t15-,16-,17+/m1/s1
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n/an/a 3.90E+3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of TDO in HEK cells


Citation and Details

Article DOI: 10.1016/j.bmcl.2020.127744
BindingDB Entry DOI: 10.7270/Q29S1VP1
More data for this
Ligand-Target Pair
Tryptophan 2,3-dioxygenase


(Homo sapiens (Human))
BDBM50549649
PNG
(CHEMBL4752081)
Show SMILES CC1(C)CN(CCC1c1ccnc2ccc(F)cc12)C(=O)C(=O)Nc1ccc(Cl)cc1
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n/an/a 4.50E+3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of TDO in HEK cells


Citation and Details

Article DOI: 10.1016/j.bmcl.2020.127744
BindingDB Entry DOI: 10.7270/Q29S1VP1
More data for this
Ligand-Target Pair
Cytochrome P450 2C8


(Homo sapiens (Human))
BDBM50549543
PNG
(CHEMBL4746699)
Show SMILES Fc1ccc2nccc(C3CCN(CC3)C(=O)C(=O)Nc3ccc(Cl)cc3)c2c1
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n/an/a 4.70E+3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of CYP2C8 (unknown origin)


Citation and Details

Article DOI: 10.1016/j.bmcl.2020.127744
BindingDB Entry DOI: 10.7270/Q29S1VP1
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))
BDBM50549637
PNG
(CHEMBL4780914)
Show SMILES CS(=O)(=O)NCCCNC(=O)C(\Nc1ccc(F)c(Br)c1)=N\O
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n/an/a 5.00E+3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of IDO1 (unknown origin) by enzymatic assay


Citation and Details

Article DOI: 10.1016/j.bmcl.2020.127744
BindingDB Entry DOI: 10.7270/Q29S1VP1
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))
BDBM50285416
PNG
(CHEMBL4161733)
Show SMILES [H][C@]1(CC[C@@H](CC1)c1ccnc2ccc(F)cc12)[C@@H](C)C(=O)Nc1ccc(Cl)cc1 |r,wU:18.21,1.0,wD:4.7,(66.16,-9.22,;66.17,-7.68,;66.16,-6.15,;67.5,-5.38,;68.84,-6.15,;68.83,-7.69,;67.5,-8.46,;70.18,-5.39,;71.5,-6.16,;72.84,-5.4,;72.84,-3.85,;71.5,-3.08,;71.5,-1.55,;70.17,-.79,;68.84,-1.56,;67.5,-.8,;68.85,-3.09,;70.18,-3.85,;64.83,-8.46,;64.84,-10,;63.5,-7.69,;63.49,-6.14,;62.16,-8.46,;60.83,-7.69,;59.49,-8.47,;58.15,-7.69,;58.16,-6.14,;56.82,-5.38,;59.49,-5.38,;60.83,-6.14,)|
Show InChI InChI=1S/C24H24ClFN2O/c1-15(24(29)28-20-9-6-18(25)7-10-20)16-2-4-17(5-3-16)21-12-13-27-23-11-8-19(26)14-22(21)23/h6-17H,2-5H2,1H3,(H,28,29)/t15-,16-,17+/m1/s1
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n/an/a 5.10E+3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of CYP3A4 (unknown origin)


Citation and Details

Article DOI: 10.1016/j.bmcl.2020.127744
BindingDB Entry DOI: 10.7270/Q29S1VP1
More data for this
Ligand-Target Pair
Tryptophan 2,3-dioxygenase


(Homo sapiens (Human))
BDBM50549661
PNG
(CHEMBL4794331)
Show SMILES Fc1ccc2nccc(C3CCN(CC3)C(=O)C(=O)Nc3ccc(cc3)C#N)c2c1
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n/an/a 5.50E+3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of TDO in HEK cells


Citation and Details

Article DOI: 10.1016/j.bmcl.2020.127744
BindingDB Entry DOI: 10.7270/Q29S1VP1
More data for this
Ligand-Target Pair
Tryptophan 2,3-dioxygenase


(Homo sapiens (Human))
BDBM50549659
PNG
(CHEMBL4751316)
Show SMILES FC(F)c1ccc(NC(=O)C(=O)N2CCC(CC2)c2ccnc3ccc(F)cc23)cc1
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n/an/a 5.80E+3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of TDO in HEK cells


Citation and Details

Article DOI: 10.1016/j.bmcl.2020.127744
BindingDB Entry DOI: 10.7270/Q29S1VP1
More data for this
Ligand-Target Pair
Tryptophan 2,3-dioxygenase


(Homo sapiens (Human))
BDBM50549650
PNG
(CHEMBL4764848)
Show SMILES Fc1ccc2nccc(C3CCCN(CC3)C(=O)C(=O)Nc3ccc(Cl)cc3F)c2c1
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n/an/a 5.90E+3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of TDO in HEK cells


Citation and Details

Article DOI: 10.1016/j.bmcl.2020.127744
BindingDB Entry DOI: 10.7270/Q29S1VP1
More data for this
Ligand-Target Pair
Tryptophan 2,3-dioxygenase


(Homo sapiens (Human))
BDBM50549658
PNG
(CHEMBL4793303)
Show SMILES Fc1ccc2nccc(C3CCN(CC3)C(=O)C(=O)Nc3ccc(Cl)cn3)c2c1
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n/an/a 5.90E+3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of TDO in HEK cells


Citation and Details

Article DOI: 10.1016/j.bmcl.2020.127744
BindingDB Entry DOI: 10.7270/Q29S1VP1
More data for this
Ligand-Target Pair
Tryptophan 2,3-dioxygenase


(Homo sapiens (Human))
BDBM50549655
PNG
(CHEMBL4758583)
Show SMILES Clc1ccc(NC(=O)C(=O)N2CCC(CC2)c2ccnc3ccc(cc23)C#N)cc1
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n/an/a 6.10E+3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of TDO in HEK cells


Citation and Details

Article DOI: 10.1016/j.bmcl.2020.127744
BindingDB Entry DOI: 10.7270/Q29S1VP1
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50549543
PNG
(CHEMBL4746699)
Show SMILES Fc1ccc2nccc(C3CCN(CC3)C(=O)C(=O)Nc3ccc(Cl)cc3)c2c1
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n/an/a 6.10E+3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of CYP2C9 (unknown origin)


Citation and Details

Article DOI: 10.1016/j.bmcl.2020.127744
BindingDB Entry DOI: 10.7270/Q29S1VP1
More data for this
Ligand-Target Pair
Tryptophan 2,3-dioxygenase


(Homo sapiens (Human))
BDBM50549648
PNG
(CHEMBL4777262)
Show SMILES Fc1ccc2nccc(C3CCN(CC3(F)F)C(=O)C(=O)Nc3ccc(Cl)cc3)c2c1
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n/an/a 6.30E+3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of TDO in HEK cells


Citation and Details

Article DOI: 10.1016/j.bmcl.2020.127744
BindingDB Entry DOI: 10.7270/Q29S1VP1
More data for this
Ligand-Target Pair
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