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Compile Data Set for Download or QSAR

Found 443 hits with Last Name = 'mikule' and Initial = 'k'   
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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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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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
Macrophage colony-stimulating factor 1 receptor


(Homo sapiens (Human))
BDBM50560806
PNG
(CHEMBL4758092)
Show SMILES COc1cc(OCc2ccnc(Nc3cn[nH]c3)n2)cc2sc(N[C@H]3CCCC[C@@H]3O)nc12 |r|
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n/an/a 0.800n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of AlexaFluor-labeled tracer 236 binding to recombinant human His-tagged CSF1R (538 to 910 residues) preincubated for 20 mins followed by ...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00936
BindingDB Entry DOI: 10.7270/Q2Q81HSS
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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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
Macrophage colony-stimulating factor 1 receptor


(Homo sapiens (Human))
BDBM50460035
PNG
(CHEMBL4227505)
Show SMILES CNC(=O)c1cc(Oc2ccc3nc(N[C@@H]4CCCC[C@H]4O)sc3c2)ccn1 |r|
Show InChI InChI=1S/C20H22N4O3S/c1-21-19(26)16-10-13(8-9-22-16)27-12-6-7-15-18(11-12)28-20(24-15)23-14-4-2-3-5-17(14)25/h6-11,14,17,25H,2-5H2,1H3,(H,21,26)(H,23,24)/t14-,17-/m1/s1
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TBA

Assay Description
Inhibition of CSF1R (unknown origin)


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00936
BindingDB Entry DOI: 10.7270/Q2Q81HSS
More data for this
Ligand-Target Pair
Macrophage colony-stimulating factor 1 receptor


(Homo sapiens (Human))
BDBM50560804
PNG
(CHEMBL4763875)
Show SMILES Nc1nccc(COc2cc(F)c3nc(N[C@@H]4CCCC[C@H]4O)sc3c2)c1Cl |r|
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TBA

Assay Description
Inhibition of AlexaFluor-labeled tracer 236 binding to recombinant human His-tagged CSF1R (538 to 910 residues) preincubated for 20 mins followed by ...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00936
BindingDB Entry DOI: 10.7270/Q2Q81HSS
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
Macrophage colony-stimulating factor 1 receptor


(Homo sapiens (Human))
BDBM50560807
PNG
(CHEMBL4751287)
Show SMILES Nc1nccc(COc2cc(Cl)c3nc(N[C@@H]4CCCC[C@H]4O)sc3c2)c1Cl |r|
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TBA

Assay Description
Inhibition of AlexaFluor-labeled tracer 236 binding to recombinant human His-tagged CSF1R (538 to 910 residues) preincubated for 20 mins followed by ...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00936
BindingDB Entry DOI: 10.7270/Q2Q81HSS
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM27566
PNG
(4-({3-[(4-cyclopropanecarbonylpiperazin-1-yl)carbo...)
Show SMILES Fc1ccc(Cc2n[nH]c(=O)c3ccccc23)cc1C(=O)N1CCN(CC1)C(=O)C1CC1
Show InChI InChI=1S/C24H23FN4O3/c25-20-8-5-15(14-21-17-3-1-2-4-18(17)22(30)27-26-21)13-19(20)24(32)29-11-9-28(10-12-29)23(31)16-6-7-16/h1-5,8,13,16H,6-7,9-12,14H2,(H,27,30)
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of full length human PARP1 expressed in Baculovirus infected Sf9 insect cells using activated DNA as substrate after 1 hr by streptavidin-...


Bioorg Med Chem Lett 25: 5743-7 (2015)


Article DOI: 10.1016/j.bmcl.2015.10.079
BindingDB Entry DOI: 10.7270/Q2WH2T0J
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Poly [ADP-ribose] polymerase 2


(Homo sapiens (Human))
BDBM50499821
PNG
(CHEMBL3740104)
Show SMILES O=C(N1CCN(CC1)c1ncccc1C#N)c1cccc(Cc2n[nH]c(=O)c3ccccc23)c1
Show InChI InChI=1S/C26H22N6O2/c27-17-20-7-4-10-28-24(20)31-11-13-32(14-12-31)26(34)19-6-3-5-18(15-19)16-23-21-8-1-2-9-22(21)25(33)30-29-23/h1-10,15H,11-14,16H2,(H,30,33)
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human PARP2 (2 to 583 residues) expressed in Baculovirus infected Sf9 insect cells using activated DNA as substrate after 1 hr by strep...


Bioorg Med Chem Lett 25: 5743-7 (2015)


Article DOI: 10.1016/j.bmcl.2015.10.079
BindingDB Entry DOI: 10.7270/Q2WH2T0J
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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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
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50499821
PNG
(CHEMBL3740104)
Show SMILES O=C(N1CCN(CC1)c1ncccc1C#N)c1cccc(Cc2n[nH]c(=O)c3ccccc23)c1
Show InChI InChI=1S/C26H22N6O2/c27-17-20-7-4-10-28-24(20)31-11-13-32(14-12-31)26(34)19-6-3-5-18(15-19)16-23-21-8-1-2-9-22(21)25(33)30-29-23/h1-10,15H,11-14,16H2,(H,30,33)
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of full length human PARP1 expressed in Baculovirus infected Sf9 insect cells using activated DNA as substrate after 1 hr by streptavidin-...


Bioorg Med Chem Lett 25: 5743-7 (2015)


Article DOI: 10.1016/j.bmcl.2015.10.079
BindingDB Entry DOI: 10.7270/Q2WH2T0J
More data for this
Ligand-Target Pair
Macrophage colony-stimulating factor 1 receptor


(Homo sapiens (Human))
BDBM50560786
PNG
(CHEMBL4798876)
Show SMILES Nc1nccc(COc2ccc3nc(N[C@H]4CCCC[C@H]4O)sc3c2)c1Cl |r|
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n/an/a 1.10n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of AlexaFluor-labeled tracer 236 binding to recombinant human His-tagged CSF1R (538 to 910 residues) preincubated for 20 mins followed by ...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00936
BindingDB Entry DOI: 10.7270/Q2Q81HSS
More data for this
Ligand-Target Pair
Macrophage colony-stimulating factor 1 receptor


(Homo sapiens (Human))
BDBM50560798
PNG
(CHEMBL4795462)
Show SMILES Nc1nccc(COc2ccc3nc(N[C@@H]4CCCC[C@H]4O)sc3c2F)c1Cl |r|
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TBA

Assay Description
Inhibition of AlexaFluor-labeled tracer 236 binding to recombinant human His-tagged CSF1R (538 to 910 residues) preincubated for 20 mins followed by ...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00936
BindingDB Entry DOI: 10.7270/Q2Q81HSS
More data for this
Ligand-Target Pair
Macrophage colony-stimulating factor 1 receptor


(Homo sapiens (Human))
BDBM50560791
PNG
(CHEMBL4740157)
Show SMILES COc1cc(OCc2ccnc(Nc3cnn(C)c3)n2)c(Cl)c2sc(N[C@H]3CCCC[C@@H]3O)nc12 |r|
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n/an/a 1.20n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of AlexaFluor-labeled tracer 236 binding to recombinant human His-tagged CSF1R (538 to 910 residues) preincubated for 20 mins followed by ...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00936
BindingDB Entry DOI: 10.7270/Q2Q81HSS
More data for this
Ligand-Target Pair
Macrophage colony-stimulating factor 1 receptor


(Homo sapiens (Human))
BDBM50560801
PNG
(CHEMBL4798601)
Show SMILES Nc1nccc(COc2ccc3nc(N[C@@H]4CCCC[C@H]4O)sc3c2Cl)c1Cl |r|
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TBA

Assay Description
Inhibition of AlexaFluor-labeled tracer 236 binding to recombinant human His-tagged CSF1R (538 to 910 residues) preincubated for 20 mins followed by ...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00936
BindingDB Entry DOI: 10.7270/Q2Q81HSS
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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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
Macrophage colony-stimulating factor 1 receptor


(Homo sapiens (Human))
BDBM50560788
PNG
(CHEMBL4759047)
Show SMILES Nc1nccc(COc2ccc3nc(N[C@@H]4CCCC[C@H]4O)sc3c2)c1Cl |r|
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TBA

Assay Description
Inhibition of AlexaFluor-labeled tracer 236 binding to recombinant human His-tagged CSF1R (538 to 910 residues) preincubated for 20 mins followed by ...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00936
BindingDB Entry DOI: 10.7270/Q2Q81HSS
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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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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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
Macrophage colony-stimulating factor 1 receptor


(Homo sapiens (Human))
BDBM50560812
PNG
(CHEMBL4748740)
Show SMILES COc1cc(OCc2ccnc(Nc3cnn(C)c3)n2)cc2sc(N[C@H]3CCCC[C@@H]3O)nc12 |r|
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TBA

Assay Description
Inhibition of AlexaFluor-labeled tracer 236 binding to recombinant human His-tagged CSF1R (538 to 910 residues) preincubated for 20 mins followed by ...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00936
BindingDB Entry DOI: 10.7270/Q2Q81HSS
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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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
Macrophage colony-stimulating factor 1 receptor


(Homo sapiens (Human))
BDBM50560789
PNG
(CHEMBL4779878)
Show SMILES COc1cc(OCc2ccnc(N)n2)c(Cl)c2sc(N[C@H]3CCCC[C@@H]3O)nc12 |r|
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TBA

Assay Description
Inhibition of AlexaFluor-labeled tracer 236 binding to recombinant human His-tagged CSF1R (538 to 910 residues) preincubated for 20 mins followed by ...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00936
BindingDB Entry DOI: 10.7270/Q2Q81HSS
More data for this
Ligand-Target Pair
Macrophage colony-stimulating factor 1 receptor


(Homo sapiens (Human))
BDBM50560790
PNG
(CHEMBL4741283)
Show SMILES Nc1nccc(COc2ccc3nc(N[C@H]4CCCC[C@@H]4O)sc3c2)c1Cl |r|
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n/an/a 2n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of AlexaFluor-labeled tracer 236 binding to recombinant human His-tagged CSF1R (538 to 910 residues) preincubated for 20 mins followed by ...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00936
BindingDB Entry DOI: 10.7270/Q2Q81HSS
More data for this
Ligand-Target Pair
Macrophage colony-stimulating factor 1 receptor


(Homo sapiens (Human))
BDBM50560816
PNG
(CHEMBL4756510)
Show SMILES Nc1nccc(COc2ccc3nc(N[C@@H]4CCCC[C@@H]4O)sc3c2)c1Cl |r|
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n/an/a 2.40n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of AlexaFluor-labeled tracer 236 binding to recombinant human His-tagged CSF1R (538 to 910 residues) preincubated for 20 mins followed by ...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00936
BindingDB Entry DOI: 10.7270/Q2Q81HSS
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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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))
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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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
Macrophage colony-stimulating factor 1 receptor


(Homo sapiens (Human))
BDBM50560800
PNG
(CHEMBL4779197)
Show SMILES COc1cc(OCc2ccnc(Nc3cnoc3)n2)cc2sc(N[C@H]3CCCC[C@@H]3O)nc12 |r|
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n/an/a 2.60n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of AlexaFluor-labeled tracer 236 binding to recombinant human His-tagged CSF1R (538 to 910 residues) preincubated for 20 mins followed by ...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00936
BindingDB Entry DOI: 10.7270/Q2Q81HSS
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))
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
Poly [ADP-ribose] polymerase 2


(Homo sapiens (Human))
BDBM27566
PNG
(4-({3-[(4-cyclopropanecarbonylpiperazin-1-yl)carbo...)
Show SMILES Fc1ccc(Cc2n[nH]c(=O)c3ccccc23)cc1C(=O)N1CCN(CC1)C(=O)C1CC1
Show InChI InChI=1S/C24H23FN4O3/c25-20-8-5-15(14-21-17-3-1-2-4-18(17)22(30)27-26-21)13-19(20)24(32)29-11-9-28(10-12-29)23(31)16-6-7-16/h1-5,8,13,16H,6-7,9-12,14H2,(H,27,30)
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n/an/a 3n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human PARP2 (2 to 583 residues) expressed in Baculovirus infected Sf9 insect cells using activated DNA as substrate after 1 hr by strep...


Bioorg Med Chem Lett 25: 5743-7 (2015)


Article DOI: 10.1016/j.bmcl.2015.10.079
BindingDB Entry DOI: 10.7270/Q2WH2T0J
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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
Macrophage colony-stimulating factor 1 receptor


(Homo sapiens (Human))
BDBM50560813
PNG
(CHEMBL4746711)
Show SMILES COc1cc(OCc2ccnc(N)c2Cl)cc2sc(N[C@@H]3CCCC[C@H]3O)nc12 |r|
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n/an/a 4n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of AlexaFluor-labeled tracer 236 binding to recombinant human His-tagged CSF1R (538 to 910 residues) preincubated for 20 mins followed by ...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00936
BindingDB Entry DOI: 10.7270/Q2Q81HSS
More data for this
Ligand-Target Pair
Macrophage colony-stimulating factor 1 receptor


(Homo sapiens (Human))
BDBM50560785
PNG
(CHEMBL4754431)
Show SMILES COc1cc(OCc2ccnc(NC(C)=O)c2)cc2sc(N[C@@H]3CCCC[C@H]3O)nc12 |r|
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n/an/a 4n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of AlexaFluor-labeled tracer 236 binding to recombinant human His-tagged CSF1R (538 to 910 residues) preincubated for 20 mins followed by ...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00936
BindingDB Entry DOI: 10.7270/Q2Q81HSS
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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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
Macrophage colony-stimulating factor 1 receptor


(Homo sapiens (Human))
BDBM50560793
PNG
(CHEMBL4788945)
Show SMILES Nc1nccc(COc2ccc3nc(NC4CCCCC4)sc3c2)c1Cl
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TBA

Assay Description
Inhibition of AlexaFluor-labeled tracer 236 binding to recombinant human His-tagged CSF1R (538 to 910 residues) preincubated for 20 mins followed by ...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00936
BindingDB Entry DOI: 10.7270/Q2Q81HSS
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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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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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
Macrophage colony-stimulating factor 1 receptor


(Homo sapiens (Human))
BDBM50560797
PNG
(CHEMBL4763289)
Show SMILES COc1cc(OCc2ccnc(Nc3cn(C)nn3)n2)cc2sc(N[C@H]3CCCC[C@@H]3O)nc12 |r|
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n/an/a 5.70n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of AlexaFluor-labeled tracer 236 binding to recombinant human His-tagged CSF1R (538 to 910 residues) preincubated for 20 mins followed by ...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00936
BindingDB Entry DOI: 10.7270/Q2Q81HSS
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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n/an/a 5.80n/an/an/an/an/an/a


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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n/an/a 6.10n/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))
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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n/an/a 6.20n/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
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