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Compile Data Set for Download or QSAR

Found 139 hits with Last Name = 'puetter' and Initial = 'v'   
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
Thyroid hormone receptor beta


(Homo sapiens (Human))		BDBM254887
PNG
(US9493472, 10)
Show SMILES COc1cc(cc2nc(N[C@H](CF)c3cccc(Cl)c3)oc12)C(=O)N1CC(C)(CCO)OC[C@H]1C |r|
Show InChI InChI=1S/C25H29ClFN3O5/c1-15-13-34-25(2,7-8-31)14-30(15)23(32)17-10-19-22(21(11-17)33-3)35-24(28-19)29-20(12-27)16-5-4-6-18(26)9-16/h4-6,9-11,15,20,31H,7-8,12-14H2,1-3H3,(H,28,29)/t15-,20-,25?/m1/s1
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n/an/a 0.0900n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of purified human plasma thrombin using Boc-Asp(OBzl)-Pro-Arg-AMC substrate incubated for 30 mins by fluorescence based assay

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01035
BindingDB Entry DOI: 10.7270/Q2Z60SND
More data for this
Ligand-Target Pair
Thyroid hormone receptor beta


(Homo sapiens (Human))		BDBM50547821
PNG
(CHEMBL4761137)
Show SMILES COc1cc(cc2nc(NCc3cccc(Cl)c3)oc12)C(=O)N1CC(C)C(O)CC1CCO
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n/an/a 0.270n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of purified human plasma thrombin using Boc-Asp(OBzl)-Pro-Arg-AMC substrate incubated for 30 mins by fluorescence based assay

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01035
BindingDB Entry DOI: 10.7270/Q2Z60SND
More data for this
Ligand-Target Pair
Thyroid hormone receptor beta


(Homo sapiens (Human))		BDBM254899
PNG
(US9493472, 21)
Show SMILES COc1cc(cc2nc(N[C@H](CF)c3cccc(Cl)c3)oc12)C(=O)N1CC(C)OCC1C1CC(O)C1 |r,wU:10.9,(-3.32,5.32,;-1.98,4.55,;-1.98,3.01,;-3.32,2.24,;-3.32,.7,;-1.98,-.07,;-.65,.7,;.82,.23,;1.72,1.47,;3.26,1.47,;4.03,.14,;3.26,-1.19,;4.03,-2.53,;5.57,.14,;6.34,1.47,;7.88,1.47,;8.65,.14,;7.88,-1.19,;8.65,-2.53,;6.34,-1.19,;.82,2.72,;-.65,2.24,;-4.65,-.07,;-4.65,-1.61,;-5.98,.7,;-5.98,2.24,;-7.32,3.01,;-7.32,4.55,;-8.65,2.24,;-8.65,.7,;-7.32,-.07,;-7.32,-1.61,;-8.41,-2.69,;-7.32,-3.78,;-7.32,-5.32,;-6.23,-2.69,)|
Show InChI InChI=1S/C26H29ClFN3O5/c1-14-12-31(22(13-35-14)16-7-19(32)8-16)25(33)17-9-20-24(23(10-17)34-2)36-26(29-20)30-21(11-28)15-4-3-5-18(27)6-15/h3-6,9-10,14,16,19,21-22,32H,7-8,11-13H2,1-2H3,(H,29,30)/t14?,16?,19?,21-,22?/m1/s1
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n/an/a 0.300n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of purified human plasma thrombin using Boc-Asp(OBzl)-Pro-Arg-AMC substrate incubated for 30 mins by fluorescence based assay

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01035
BindingDB Entry DOI: 10.7270/Q2Z60SND
More data for this
Ligand-Target Pair
Thyroid hormone receptor beta


(Homo sapiens (Human))		BDBM50547825
PNG
(CHEMBL4749829)
Show SMILES CC[C@@H]1CO[C@@](C)(CCO)CN1C(=O)c1cc(OC)c2oc(N[C@H](C)c3cccc(Cl)c3)nc2c1 |r|
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n/an/a 0.400n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of purified human plasma thrombin using Boc-Asp(OBzl)-Pro-Arg-AMC substrate incubated for 30 mins by fluorescence based assay

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01035
BindingDB Entry DOI: 10.7270/Q2Z60SND
More data for this
Ligand-Target Pair
Thyroid hormone receptor beta


(Homo sapiens (Human))		BDBM50547824
PNG
(CHEMBL4754786)
Show SMILES COc1cc(cc2nc(N[C@H](C)c3cccc(Cl)c3)oc12)C(=O)N1CC(C)(CCO)OC[C@H]1C |r|
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TBA

Assay Description
Inhibition of purified human plasma thrombin using Boc-Asp(OBzl)-Pro-Arg-AMC substrate incubated for 30 mins by fluorescence based assay

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01035
BindingDB Entry DOI: 10.7270/Q2Z60SND
More data for this
Ligand-Target Pair
Thyroid hormone receptor beta


(Homo sapiens (Human))		BDBM50547836
PNG
(CHEMBL4763593)
Show SMILES COc1cc(cc2nc(N[C@H](CF)c3cccc(Cl)c3)oc12)C(=O)N1C[C@H](C)OC[C@@H]1CCO |r|
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n/an/a 0.700n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of purified human plasma thrombin using Boc-Asp(OBzl)-Pro-Arg-AMC substrate incubated for 30 mins by fluorescence based assay

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01035
BindingDB Entry DOI: 10.7270/Q2Z60SND
More data for this
Ligand-Target Pair
Thyroid hormone receptor beta


(Homo sapiens (Human))		BDBM50547829
PNG
(CHEMBL4776051)
Show SMILES COc1cc(cc2nc(N[C@H](C)c3cccc(Cl)c3)oc12)C(=O)N1CC(C)OCC1C1CC(O)C1 |r,wD:10.10,(20.64,-12.93,;19.31,-13.7,;19.32,-15.24,;17.99,-16.01,;17.98,-17.56,;19.32,-18.33,;20.66,-17.56,;22.14,-18.03,;23.04,-16.77,;24.58,-16.76,;25.36,-18.09,;26.9,-18.08,;24.6,-19.43,;25.38,-20.75,;24.63,-22.09,;23.08,-22.1,;22.3,-20.77,;20.76,-20.78,;23.06,-19.43,;22.12,-15.52,;20.65,-16.01,;16.65,-18.33,;16.65,-19.87,;15.32,-17.56,;15.32,-16.02,;13.99,-15.24,;14,-13.7,;12.65,-16.01,;12.65,-17.55,;13.98,-18.33,;13.98,-19.86,;12.89,-20.95,;13.98,-22.04,;13.97,-23.58,;15.07,-20.95,)|
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TBA

Assay Description
Inhibition of purified human plasma thrombin using Boc-Asp(OBzl)-Pro-Arg-AMC substrate incubated for 30 mins by fluorescence based assay

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01035
BindingDB Entry DOI: 10.7270/Q2Z60SND
More data for this
Ligand-Target Pair
P2X purinoceptor 4


(Homo sapiens (Human))		BDBM50506203
PNG
(CHEMBL4452312)
Show SMILES COc1ccccc1CC(=O)Nc1ccc(Oc2cccc(Cl)c2)c(c1)S(N)(=O)=O
Show InChI InChI=1S/C21H19ClN2O5S/c1-28-18-8-3-2-5-14(18)11-21(25)24-16-9-10-19(20(13-16)30(23,26)27)29-17-7-4-6-15(22)12-17/h2-10,12-13H,11H2,1H3,(H,24,25)(H2,23,26,27)
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Bayer AG

Curated by ChEMBL


Assay Description
Antagonist activity at human P2X4 receptor tranfected in HEK293 cells assessed as inhibition of Bz-ATP-induced calcium influx incubated for 30 mins a...

J Med Chem 62: 11194-11217 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01304
BindingDB Entry DOI: 10.7270/Q2M048RW
More data for this
Ligand-Target Pair
P2X purinoceptor 4


(Homo sapiens (Human))		BDBM50506156
PNG
(CHEMBL4471140)
Show SMILES NS(=O)(=O)c1cc(NC(=O)Cc2ccccc2Cl)ccc1OCc1ccccc1
Show InChI InChI=1S/C21H19ClN2O4S/c22-18-9-5-4-8-16(18)12-21(25)24-17-10-11-19(20(13-17)29(23,26)27)28-14-15-6-2-1-3-7-15/h1-11,13H,12,14H2,(H,24,25)(H2,23,26,27)
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Bayer AG

Curated by ChEMBL


Assay Description
Antagonist activity at human P2X4 receptor tranfected in HEK293 cells assessed as inhibition of Bz-ATP-induced calcium influx incubated for 30 mins a...

J Med Chem 62: 11194-11217 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01304
BindingDB Entry DOI: 10.7270/Q2M048RW
More data for this
Ligand-Target Pair
Thyroid hormone receptor beta


(Homo sapiens (Human))		BDBM50547830
PNG
(CHEMBL4796689)
Show SMILES COc1cc(cc2nc(NCc3cc(Cl)ccn3)oc12)C(=O)N1CC(C)(CCO)OC[C@H]1C |r|
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n/an/a 2.5n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of purified human plasma thrombin using Boc-Asp(OBzl)-Pro-Arg-AMC substrate incubated for 30 mins by fluorescence based assay

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01035
BindingDB Entry DOI: 10.7270/Q2Z60SND
More data for this
Ligand-Target Pair
Thyroid hormone receptor beta


(Homo sapiens (Human))		BDBM50547827
PNG
(CHEMBL4786634)
Show SMILES COc1cc(cc2nc(N[C@H](C)c3cccc(Cl)c3)oc12)C(=O)N1C[C@H](C)OC[C@@H]1CCO |r|
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n/an/a 4n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of purified human plasma thrombin using Boc-Asp(OBzl)-Pro-Arg-AMC substrate incubated for 30 mins by fluorescence based assay

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01035
BindingDB Entry DOI: 10.7270/Q2Z60SND
More data for this
Ligand-Target Pair
Thyroid hormone receptor beta


(Homo sapiens (Human))		BDBM50547822
PNG
(CHEMBL4787137)
Show SMILES COc1cc(cc2nc(NCc3cccc(Cl)c3)oc12)C(=O)N1CC(C)CCC1CCO
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n/an/a 4.30n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of purified human plasma thrombin using Boc-Asp(OBzl)-Pro-Arg-AMC substrate incubated for 30 mins by fluorescence based assay

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01035
BindingDB Entry DOI: 10.7270/Q2Z60SND
More data for this
Ligand-Target Pair
Thyroid hormone receptor beta


(Homo sapiens (Human))		BDBM50547822
PNG
(CHEMBL4787137)
Show SMILES COc1cc(cc2nc(NCc3cccc(Cl)c3)oc12)C(=O)N1CC(C)CCC1CCO
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TBA

Assay Description
Inhibition of purified human plasma thrombin using Boc-Asp(OBzl)-Pro-Arg-AMC substrate incubated for 30 mins by fluorescence based assay

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01035
BindingDB Entry DOI: 10.7270/Q2Z60SND
More data for this
Ligand-Target Pair
P2X purinoceptor 4


(Homo sapiens (Human))		BDBM50506173
PNG
(CHEMBL4589444)
Show SMILES NS(=O)(=O)c1cc(NC(=O)Cc2ccccc2Cl)ccc1OCC1CCC1
Show InChI InChI=1S/C19H21ClN2O4S/c20-16-7-2-1-6-14(16)10-19(23)22-15-8-9-17(18(11-15)27(21,24)25)26-12-13-4-3-5-13/h1-2,6-9,11,13H,3-5,10,12H2,(H,22,23)(H2,21,24,25)
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n/an/a 5n/an/an/an/an/an/a



Bayer AG

Curated by ChEMBL


Assay Description
Antagonist activity at human P2X4 receptor tranfected in HEK293 cells assessed as inhibition of Bz-ATP-induced calcium influx incubated for 30 mins a...

J Med Chem 62: 11194-11217 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01304
BindingDB Entry DOI: 10.7270/Q2M048RW
More data for this
Ligand-Target Pair
Thyroid hormone receptor beta


(Homo sapiens (Human))		BDBM50547828
PNG
(CHEMBL4758225)
Show SMILES COc1cc(cc2nc(N[C@H](C)c3cccc(Cl)c3)oc12)C(=O)N1C[C@@H](C)OC[C@H]1CCO |r|
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TBA

Assay Description
Inhibition of purified human plasma thrombin using Boc-Asp(OBzl)-Pro-Arg-AMC substrate incubated for 30 mins by fluorescence based assay

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01035
BindingDB Entry DOI: 10.7270/Q2Z60SND
More data for this
Ligand-Target Pair
Thyroid hormone receptor beta


(Homo sapiens (Human))		BDBM50547832
PNG
(CHEMBL4793547)
Show SMILES COc1cc(cc2nc(NCc3cc(Cl)ccn3)oc12)C(=O)N1CC(C)OCC1C1CC(O)C1 |(46.57,-2.43,;45.24,-3.2,;45.25,-4.74,;43.92,-5.51,;43.92,-7.06,;45.25,-7.83,;46.59,-7.06,;48.07,-7.53,;48.97,-6.27,;50.51,-6.26,;51.29,-7.59,;50.53,-8.93,;48.99,-8.93,;48.23,-10.27,;46.69,-10.28,;49.01,-11.6,;50.56,-11.59,;51.31,-10.25,;48.05,-5.02,;46.58,-5.51,;42.58,-7.83,;42.58,-9.37,;41.25,-7.06,;41.25,-5.52,;39.92,-4.74,;39.93,-3.2,;38.58,-5.51,;38.58,-7.05,;39.91,-7.83,;39.91,-9.36,;38.82,-10.45,;39.91,-11.54,;39.91,-13.08,;41,-10.45,)|
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TBA

Assay Description
Inhibition of purified human plasma thrombin using Boc-Asp(OBzl)-Pro-Arg-AMC substrate incubated for 30 mins by fluorescence based assay

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01035
BindingDB Entry DOI: 10.7270/Q2Z60SND
More data for this
Ligand-Target Pair
Thyroid hormone receptor beta


(Homo sapiens (Human))		BDBM50547820
PNG
(CHEMBL4783934)
Show SMILES COc1cc(cc2nc(NCc3cccc(Cl)c3)oc12)C(=O)N1CC(C)C(O)CC1C1CC1
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TBA

Assay Description
Inhibition of purified human plasma thrombin using Boc-Asp(OBzl)-Pro-Arg-AMC substrate incubated for 30 mins by fluorescence based assay

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01035
BindingDB Entry DOI: 10.7270/Q2Z60SND
More data for this
Ligand-Target Pair
P2X purinoceptor 4


(Homo sapiens (Human))		BDBM50506179
PNG
(CHEMBL4579583)
Show SMILES COc1cccc(Oc2ccc(NC(=O)Cc3ccccc3Cl)cc2S(N)(=O)=O)c1
Show InChI InChI=1S/C21H19ClN2O5S/c1-28-16-6-4-7-17(13-16)29-19-10-9-15(12-20(19)30(23,26)27)24-21(25)11-14-5-2-3-8-18(14)22/h2-10,12-13H,11H2,1H3,(H,24,25)(H2,23,26,27)
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Bayer AG

Curated by ChEMBL


Assay Description
Antagonist activity at human P2X4 receptor tranfected in HEK293 cells assessed as inhibition of Bz-ATP-induced calcium influx incubated for 30 mins a...

J Med Chem 62: 11194-11217 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01304
BindingDB Entry DOI: 10.7270/Q2M048RW
More data for this
Ligand-Target Pair
Thyroid hormone receptor beta


(Homo sapiens (Human))		BDBM50547833
PNG
(CHEMBL4776950)
Show SMILES COc1cc(cn2nc(NCc3cccc(Cl)c3)nc12)C(=O)N1CC(C)(CCO)OC[C@H]1C |r|
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TBA

Assay Description
Inhibition of purified human plasma thrombin using Boc-Asp(OBzl)-Pro-Arg-AMC substrate incubated for 30 mins by fluorescence based assay

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01035
BindingDB Entry DOI: 10.7270/Q2Z60SND
More data for this
Ligand-Target Pair
P2X purinoceptor 4


(Homo sapiens (Human))		BDBM50506184
PNG
(CHEMBL4447043)
Show SMILES NS(=O)(=O)c1cc(NC(=O)Cc2c(F)cccc2Cl)ccc1Oc1cccc(Cl)c1
Show InChI InChI=1S/C20H15Cl2FN2O4S/c21-12-3-1-4-14(9-12)29-18-8-7-13(10-19(18)30(24,27)28)25-20(26)11-15-16(22)5-2-6-17(15)23/h1-10H,11H2,(H,25,26)(H2,24,27,28)
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Bayer AG

Curated by ChEMBL


Assay Description
Antagonist activity at human P2X4 receptor tranfected in HEK293 cells assessed as inhibition of Bz-ATP-induced calcium influx incubated for 30 mins a...

J Med Chem 62: 11194-11217 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01304
BindingDB Entry DOI: 10.7270/Q2M048RW
More data for this
Ligand-Target Pair
Thyroid hormone receptor beta


(Homo sapiens (Human))		BDBM50547835
PNG
(CHEMBL4793166)
Show SMILES COc1cc(cn2nc(NCc3cccc(Cl)c3)nc12)C(=O)N1CC(C)OCC1C1CC(O)C1 |(16.59,-6.65,;15.26,-7.42,;15.26,-8.96,;13.93,-9.73,;13.93,-11.27,;15.27,-12.04,;16.61,-11.27,;18.09,-11.74,;18.99,-10.48,;20.53,-10.48,;21.31,-11.8,;20.55,-13.14,;21.33,-14.46,;20.57,-15.8,;19.03,-15.82,;18.25,-14.49,;16.71,-14.49,;19.01,-13.15,;18.07,-9.24,;16.6,-9.72,;12.6,-12.04,;12.6,-13.58,;11.27,-11.27,;11.27,-9.73,;9.94,-8.96,;9.95,-7.42,;8.6,-9.72,;8.6,-11.27,;9.93,-12.05,;9.93,-13.59,;8.84,-14.67,;9.93,-15.76,;9.92,-17.3,;11.02,-14.67,)|
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n/an/a 9.40n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of purified human plasma thrombin using Boc-Asp(OBzl)-Pro-Arg-AMC substrate incubated for 30 mins by fluorescence based assay

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01035
BindingDB Entry DOI: 10.7270/Q2Z60SND
More data for this
Ligand-Target Pair
P2X purinoceptor 4


(Homo sapiens (Human))		BDBM50506187
PNG
(CHEMBL4522504)
Show SMILES Cc1ccccc1CC(=O)Nc1ccc(Oc2cccc(Cl)c2)c(c1)S(N)(=O)=O
Show InChI InChI=1S/C21H19ClN2O4S/c1-14-5-2-3-6-15(14)11-21(25)24-17-9-10-19(20(13-17)29(23,26)27)28-18-8-4-7-16(22)12-18/h2-10,12-13H,11H2,1H3,(H,24,25)(H2,23,26,27)
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Bayer AG

Curated by ChEMBL


Assay Description
Antagonist activity at human P2X4 receptor tranfected in HEK293 cells assessed as inhibition of Bz-ATP-induced calcium influx incubated for 30 mins a...

J Med Chem 62: 11194-11217 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01304
BindingDB Entry DOI: 10.7270/Q2M048RW
More data for this
Ligand-Target Pair
P2X purinoceptor 4


(Homo sapiens (Human))		BDBM50506180
PNG
(CHEMBL4556573)
Show SMILES NS(=O)(=O)c1cc(NC(=O)Cc2ccccc2Cl)ccc1Oc1ccccc1
Show InChI InChI=1S/C20H17ClN2O4S/c21-17-9-5-4-6-14(17)12-20(24)23-15-10-11-18(19(13-15)28(22,25)26)27-16-7-2-1-3-8-16/h1-11,13H,12H2,(H,23,24)(H2,22,25,26)
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Bayer AG

Curated by ChEMBL


Assay Description
Antagonist activity at human P2X4 receptor tranfected in HEK293 cells assessed as inhibition of Bz-ATP-induced calcium influx incubated for 30 mins a...

J Med Chem 62: 11194-11217 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01304
BindingDB Entry DOI: 10.7270/Q2M048RW
More data for this
Ligand-Target Pair
Thyroid hormone receptor beta


(Homo sapiens (Human))		BDBM50547802
PNG
(CHEMBL4778975)
Show SMILES COc1cc(cc2nc(NCc3cccc(Cl)c3)oc12)C(=O)N1CC[C@@H](O)[C@H](C)C1 |r|
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TBA

Assay Description
Inhibition of purified human plasma thrombin using Boc-Asp(OBzl)-Pro-Arg-AMC substrate incubated for 30 mins by fluorescence based assay

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01035
BindingDB Entry DOI: 10.7270/Q2Z60SND
More data for this
Ligand-Target Pair
Prothrombin


(Rattus norvegicus)		BDBM50547836
PNG
(CHEMBL4763593)
Show SMILES COc1cc(cc2nc(N[C@H](CF)c3cccc(Cl)c3)oc12)C(=O)N1C[C@H](C)OC[C@@H]1CCO |r|
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TBA

Assay Description
Inhibition of thrombin in rat plasma

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01035
BindingDB Entry DOI: 10.7270/Q2Z60SND
More data for this
Ligand-Target Pair
Thyroid hormone receptor beta


(Homo sapiens (Human))		BDBM50547826
PNG
(CHEMBL4760241)
Show SMILES COc1cc(cc2nc(N[C@H](C)c3cccc(Cl)c3)oc12)C(=O)N1CC(C)OCC1CO |r|
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TBA

Assay Description
Inhibition of purified human plasma thrombin using Boc-Asp(OBzl)-Pro-Arg-AMC substrate incubated for 30 mins by fluorescence based assay

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01035
BindingDB Entry DOI: 10.7270/Q2Z60SND
More data for this
Ligand-Target Pair
Thyroid hormone receptor beta


(Homo sapiens (Human))		BDBM50547795
PNG
(CHEMBL4746879)
Show SMILES CCCN(CC1CCOC1)C(=O)c1cc(OC)c2oc(NCc3cccc(Cl)c3)nc2c1
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TBA

Assay Description
Inhibition of purified human plasma thrombin using Boc-Asp(OBzl)-Pro-Arg-AMC substrate incubated for 30 mins by fluorescence based assay

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01035
BindingDB Entry DOI: 10.7270/Q2Z60SND
More data for this
Ligand-Target Pair
P2X purinoceptor 4


(Homo sapiens (Human))		BDBM50506178
PNG
(CHEMBL4555657)
Show SMILES NS(=O)(=O)c1cc(NC(=O)Cc2c(F)cccc2Cl)ccc1OCC1CCOCC1
Show InChI InChI=1S/C20H22ClFN2O5S/c21-16-2-1-3-17(22)15(16)11-20(25)24-14-4-5-18(19(10-14)30(23,26)27)29-12-13-6-8-28-9-7-13/h1-5,10,13H,6-9,11-12H2,(H,24,25)(H2,23,26,27)
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Bayer AG

Curated by ChEMBL


Assay Description
Antagonist activity at human P2X4 receptor tranfected in HEK293 cells assessed as inhibition of Bz-ATP-induced calcium influx incubated for 30 mins a...

J Med Chem 62: 11194-11217 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01304
BindingDB Entry DOI: 10.7270/Q2M048RW
More data for this
Ligand-Target Pair
Thyroid hormone receptor beta


(Homo sapiens (Human))		BDBM50547819
PNG
(CHEMBL4780902)
Show SMILES CCC1CC(O)C(C)CN1C(=O)c1cc(OC)c2oc(NCc3cccc(Cl)c3)nc2c1
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TBA

Assay Description
Inhibition of purified human plasma thrombin using Boc-Asp(OBzl)-Pro-Arg-AMC substrate incubated for 30 mins by fluorescence based assay

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01035
BindingDB Entry DOI: 10.7270/Q2Z60SND
More data for this
Ligand-Target Pair
P2X purinoceptor 4


(Homo sapiens (Human))		BDBM50506201
PNG
(CHEMBL4516176)
Show SMILES NS(=O)(=O)c1cc(NC(=O)Cc2ccccc2Cl)ccc1Oc1ccccc1Cl
Show InChI InChI=1S/C20H16Cl2N2O4S/c21-15-6-2-1-5-13(15)11-20(25)24-14-9-10-18(19(12-14)29(23,26)27)28-17-8-4-3-7-16(17)22/h1-10,12H,11H2,(H,24,25)(H2,23,26,27)
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Bayer AG

Curated by ChEMBL


Assay Description
Antagonist activity at human P2X4 receptor tranfected in HEK293 cells assessed as inhibition of Bz-ATP-induced calcium influx incubated for 30 mins a...

J Med Chem 62: 11194-11217 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01304
BindingDB Entry DOI: 10.7270/Q2M048RW
More data for this
Ligand-Target Pair
Thyroid hormone receptor beta


(Homo sapiens (Human))		BDBM50547823
PNG
(CHEMBL4745256)
Show SMILES COc1cc(cc2nc(N[C@H](C)c3cccc(Cl)c3)oc12)C(=O)N1CCOC(C)(CCO)C1 |r|
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TBA

Assay Description
Inhibition of purified human plasma thrombin using Boc-Asp(OBzl)-Pro-Arg-AMC substrate incubated for 30 mins by fluorescence based assay

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01035
BindingDB Entry DOI: 10.7270/Q2Z60SND
More data for this
Ligand-Target Pair
P2X purinoceptor 4


(Homo sapiens (Human))		BDBM50506183
PNG
(CHEMBL4521017)
Show SMILES NS(=O)(=O)c1cc(NC(=O)Cc2c(Cl)cccc2Cl)ccc1Oc1cccc(Cl)c1
Show InChI InChI=1S/C20H15Cl3N2O4S/c21-12-3-1-4-14(9-12)29-18-8-7-13(10-19(18)30(24,27)28)25-20(26)11-15-16(22)5-2-6-17(15)23/h1-10H,11H2,(H,25,26)(H2,24,27,28)
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Bayer AG

Curated by ChEMBL


Assay Description
Antagonist activity at human P2X4 receptor tranfected in HEK293 cells assessed as inhibition of Bz-ATP-induced calcium influx incubated for 30 mins a...

J Med Chem 62: 11194-11217 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01304
BindingDB Entry DOI: 10.7270/Q2M048RW
More data for this
Ligand-Target Pair
P2X purinoceptor 4


(Homo sapiens (Human))		BDBM50506172
PNG
(CHEMBL4563994)
Show SMILES NS(=O)(=O)c1cc(NC(=O)Cc2ccccc2Cl)ccc1OCCc1ccccc1
Show InChI InChI=1S/C22H21ClN2O4S/c23-19-9-5-4-8-17(19)14-22(26)25-18-10-11-20(21(15-18)30(24,27)28)29-13-12-16-6-2-1-3-7-16/h1-11,15H,12-14H2,(H,25,26)(H2,24,27,28)
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Bayer AG

Curated by ChEMBL


Assay Description
Antagonist activity at human P2X4 receptor tranfected in HEK293 cells assessed as inhibition of Bz-ATP-induced calcium influx incubated for 30 mins a...

J Med Chem 62: 11194-11217 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01304
BindingDB Entry DOI: 10.7270/Q2M048RW
More data for this
Ligand-Target Pair
Thrombin


(Oryctolagus cuniculus)		BDBM50547836
PNG
(CHEMBL4763593)
Show SMILES COc1cc(cc2nc(N[C@H](CF)c3cccc(Cl)c3)oc12)C(=O)N1C[C@H](C)OC[C@@H]1CCO |r|
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TBA

Assay Description
Inhibition of thrombin in rabbit plasma

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01035
BindingDB Entry DOI: 10.7270/Q2Z60SND
More data for this
Ligand-Target Pair
P2X purinoceptor 4


(Homo sapiens (Human))		BDBM50506185
PNG
(CHEMBL4438327)
Show SMILES NS(=O)(=O)c1cc(NC(=O)Cc2ccccc2C(F)(F)F)ccc1Oc1cccc(Cl)c1
Show InChI InChI=1S/C21H16ClF3N2O4S/c22-14-5-3-6-16(11-14)31-18-9-8-15(12-19(18)32(26,29)30)27-20(28)10-13-4-1-2-7-17(13)21(23,24)25/h1-9,11-12H,10H2,(H,27,28)(H2,26,29,30)
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Bayer AG

Curated by ChEMBL


Assay Description
Antagonist activity at human P2X4 receptor tranfected in HEK293 cells assessed as inhibition of Bz-ATP-induced calcium influx incubated for 30 mins a...

J Med Chem 62: 11194-11217 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01304
BindingDB Entry DOI: 10.7270/Q2M048RW
More data for this
Ligand-Target Pair
Thyroid hormone receptor beta


(Homo sapiens (Human))		BDBM50547804
PNG
(CHEMBL4746084)
Show SMILES COc1cc(cc2nc(NCc3cccc(Cl)c3)oc12)C(=O)N1CCC(O)C(C)C1
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TBA

Assay Description
Inhibition of purified human plasma thrombin using Boc-Asp(OBzl)-Pro-Arg-AMC substrate incubated for 30 mins by fluorescence based assay

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01035
BindingDB Entry DOI: 10.7270/Q2Z60SND
More data for this
Ligand-Target Pair
P2X purinoceptor 4


(Homo sapiens (Human))		BDBM50506191
PNG
(CHEMBL4439570)
Show SMILES NS(=O)(=O)c1cc(NC(=O)Cc2ccccc2Cl)ccc1OCc1ccccn1
Show InChI InChI=1S/C20H18ClN3O4S/c21-17-7-2-1-5-14(17)11-20(25)24-15-8-9-18(19(12-15)29(22,26)27)28-13-16-6-3-4-10-23-16/h1-10,12H,11,13H2,(H,24,25)(H2,22,26,27)
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Bayer AG

Curated by ChEMBL


Assay Description
Antagonist activity at human P2X4 receptor tranfected in HEK293 cells assessed as inhibition of Bz-ATP-induced calcium influx incubated for 30 mins a...

J Med Chem 62: 11194-11217 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01304
BindingDB Entry DOI: 10.7270/Q2M048RW
More data for this
Ligand-Target Pair
Thyroid hormone receptor beta


(Homo sapiens (Human))		BDBM50547799
PNG
(CHEMBL4740641)
Show SMILES COc1cc(cc2nc(NCc3cccc(Cl)c3)oc12)C(=O)N1CCOC(C)(C)C1
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TBA

Assay Description
Inhibition of purified human plasma thrombin using Boc-Asp(OBzl)-Pro-Arg-AMC substrate incubated for 30 mins by fluorescence based assay

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01035
BindingDB Entry DOI: 10.7270/Q2Z60SND
More data for this
Ligand-Target Pair
P2X purinoceptor 4


(Homo sapiens (Human))		BDBM50506169
PNG
(CHEMBL4535761)
Show SMILES NS(=O)(=O)c1cc(NC(=O)Cc2ccccc2Cl)ccc1Oc1cncc(Cl)c1
Show InChI InChI=1S/C19H15Cl2N3O4S/c20-13-8-15(11-23-10-13)28-17-6-5-14(9-18(17)29(22,26)27)24-19(25)7-12-3-1-2-4-16(12)21/h1-6,8-11H,7H2,(H,24,25)(H2,22,26,27)
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Bayer AG

Curated by ChEMBL


Assay Description
Antagonist activity at human P2X4 receptor tranfected in HEK293 cells assessed as inhibition of Bz-ATP-induced calcium influx incubated for 30 mins a...

J Med Chem 62: 11194-11217 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01304
BindingDB Entry DOI: 10.7270/Q2M048RW
More data for this
Ligand-Target Pair
Thyroid hormone receptor beta


(Homo sapiens (Human))		BDBM50547831
PNG
(CHEMBL4758628)
Show SMILES COc1cc(cc2nc(NCc3cc(Cl)ccn3)oc12)C(=O)N1CC(C)OCC1CCO
PDB
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TBA

Assay Description
Inhibition of purified human plasma thrombin using Boc-Asp(OBzl)-Pro-Arg-AMC substrate incubated for 30 mins by fluorescence based assay

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01035
BindingDB Entry DOI: 10.7270/Q2Z60SND
More data for this
Ligand-Target Pair
P2X purinoceptor 4


(Homo sapiens (Human))		BDBM50506162
PNG
(CHEMBL4463320)
Show SMILES NS(=O)(=O)c1cc(NC(=O)Cc2ccccc2Cl)ccc1Oc1ccc(cc1)-c1nccs1
Show InChI InChI=1S/C23H18ClN3O4S2/c24-19-4-2-1-3-16(19)13-22(28)27-17-7-10-20(21(14-17)33(25,29)30)31-18-8-5-15(6-9-18)23-26-11-12-32-23/h1-12,14H,13H2,(H,27,28)(H2,25,29,30)
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Bayer AG

Curated by ChEMBL


Assay Description
Antagonist activity at human P2X4 receptor tranfected in HEK293 cells assessed as inhibition of Bz-ATP-induced calcium influx incubated for 30 mins a...

J Med Chem 62: 11194-11217 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01304
BindingDB Entry DOI: 10.7270/Q2M048RW
More data for this
Ligand-Target Pair
Thyroid hormone receptor beta


(Homo sapiens (Human))		BDBM50547801
PNG
(CHEMBL4779404)
Show SMILES COc1cc(cc2nc(NCc3cccc(Cl)c3)oc12)C(=O)N1CC[C@@H](O)C(C)(C)C1 |r|
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TBA

Assay Description
Inhibition of purified human plasma thrombin using Boc-Asp(OBzl)-Pro-Arg-AMC substrate incubated for 30 mins by fluorescence based assay

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01035
BindingDB Entry DOI: 10.7270/Q2Z60SND
More data for this
Ligand-Target Pair
Thyroid hormone receptor beta


(Homo sapiens (Human))		BDBM50547844
PNG
(CHEMBL4776500)
Show SMILES CCCN(CC1CCOC1)C(=O)c1cc(C)c2oc(NCc3cccc(Cl)c3)nc2c1
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TBA

Assay Description
Inhibition of purified human plasma thrombin using Boc-Asp(OBzl)-Pro-Arg-AMC substrate incubated for 30 mins by fluorescence based assay

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01035
BindingDB Entry DOI: 10.7270/Q2Z60SND
More data for this
Ligand-Target Pair
P2X purinoceptor 4


(Homo sapiens (Human))		BDBM50506157
PNG
(CHEMBL4517831)
Show SMILES NS(=O)(=O)c1cc(NC(=O)Cc2cccc(F)c2Cl)ccc1OCC1CCOCC1
Show InChI InChI=1S/C20H22ClFN2O5S/c21-20-14(2-1-3-16(20)22)10-19(25)24-15-4-5-17(18(11-15)30(23,26)27)29-12-13-6-8-28-9-7-13/h1-5,11,13H,6-10,12H2,(H,24,25)(H2,23,26,27)
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n/an/a 37n/an/an/an/an/an/a



Bayer AG

Curated by ChEMBL


Assay Description
Antagonist activity at human P2X4 receptor tranfected in HEK293 cells assessed as inhibition of Bz-ATP-induced calcium influx incubated for 30 mins a...

J Med Chem 62: 11194-11217 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01304
BindingDB Entry DOI: 10.7270/Q2M048RW
More data for this
Ligand-Target Pair
P2X purinoceptor 4


(Homo sapiens (Human))		BDBM50506198
PNG
(CHEMBL4539658)
Show SMILES NS(=O)(=O)c1cc(NC(=O)Cc2ccccc2Cl)ccc1OC1CCCCC1
Show InChI InChI=1S/C20H23ClN2O4S/c21-17-9-5-4-6-14(17)12-20(24)23-15-10-11-18(19(13-15)28(22,25)26)27-16-7-2-1-3-8-16/h4-6,9-11,13,16H,1-3,7-8,12H2,(H,23,24)(H2,22,25,26)
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Bayer AG

Curated by ChEMBL


Assay Description
Antagonist activity at human P2X4 receptor tranfected in HEK293 cells assessed as inhibition of Bz-ATP-induced calcium influx incubated for 30 mins a...

J Med Chem 62: 11194-11217 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01304
BindingDB Entry DOI: 10.7270/Q2M048RW
More data for this
Ligand-Target Pair
Thyroid hormone receptor beta


(Homo sapiens (Human))		BDBM50547797
PNG
(CHEMBL4780106)
Show SMILES COc1cc(cc2nc(NCc3cccc(Cl)c3)oc12)C(=O)N1CCC(C)(C)C1
PDB
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TBA

Assay Description
Inhibition of purified human plasma thrombin using Boc-Asp(OBzl)-Pro-Arg-AMC substrate incubated for 30 mins by fluorescence based assay

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01035
BindingDB Entry DOI: 10.7270/Q2Z60SND
More data for this
Ligand-Target Pair
P2X purinoceptor 4


(Homo sapiens (Human))		BDBM50506166
PNG
(CHEMBL4474747)
Show SMILES NS(=O)(=O)c1cc(NC(=O)Cc2ccccc2Cl)ccc1Oc1cccc(c1)C(=O)N1CCOCC1
Show InChI InChI=1S/C25H24ClN3O6S/c26-21-7-2-1-4-17(21)15-24(30)28-19-8-9-22(23(16-19)36(27,32)33)35-20-6-3-5-18(14-20)25(31)29-10-12-34-13-11-29/h1-9,14,16H,10-13,15H2,(H,28,30)(H2,27,32,33)
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n/an/a 45n/an/an/an/an/an/a



Bayer AG

Curated by ChEMBL


Assay Description
Antagonist activity at human P2X4 receptor tranfected in HEK293 cells assessed as inhibition of Bz-ATP-induced calcium influx incubated for 30 mins a...

J Med Chem 62: 11194-11217 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01304
BindingDB Entry DOI: 10.7270/Q2M048RW
More data for this
Ligand-Target Pair
Thyroid hormone receptor beta


(Homo sapiens (Human))		BDBM50547796
PNG
(CHEMBL4744424)
Show SMILES COc1cc(cc2nc(NCc3cccc(Cl)c3)oc12)C(=O)N1CCCC1(C)C
PDB
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TBA

Assay Description
Inhibition of purified human plasma thrombin using Boc-Asp(OBzl)-Pro-Arg-AMC substrate incubated for 30 mins by fluorescence based assay

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01035
BindingDB Entry DOI: 10.7270/Q2Z60SND
More data for this
Ligand-Target Pair
Thyroid hormone receptor beta


(Homo sapiens (Human))		BDBM50547812
PNG
(CHEMBL4761797)
Show SMILES COc1cc(cc2nc(N[C@H](C)c3cccc(Cl)c3)oc12)C(=O)N1CCC(O)C(C)C1 |r|
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TBA

Assay Description
Inhibition of purified human plasma thrombin using Boc-Asp(OBzl)-Pro-Arg-AMC substrate incubated for 30 mins by fluorescence based assay

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01035
BindingDB Entry DOI: 10.7270/Q2Z60SND
More data for this
Ligand-Target Pair
P2X purinoceptor 4


(Homo sapiens (Human))		BDBM50506204
PNG
(CHEMBL4443234)
Show SMILES Cc1cccc(CC(=O)Nc2ccc(Oc3cccc(Cl)c3)c(c2)S(N)(=O)=O)c1
Show InChI InChI=1S/C21H19ClN2O4S/c1-14-4-2-5-15(10-14)11-21(25)24-17-8-9-19(20(13-17)29(23,26)27)28-18-7-3-6-16(22)12-18/h2-10,12-13H,11H2,1H3,(H,24,25)(H2,23,26,27)
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Bayer AG

Curated by ChEMBL


Assay Description
Antagonist activity at human P2X4 receptor tranfected in HEK293 cells assessed as inhibition of Bz-ATP-induced calcium influx incubated for 30 mins a...

J Med Chem 62: 11194-11217 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01304
BindingDB Entry DOI: 10.7270/Q2M048RW
More data for this
Ligand-Target Pair
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