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Compile Data Set for Download or QSAR

Found 316 hits with Last Name = 'mathews' and Initial = 'n'   
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
5-hydroxytryptamine receptor 1D


(Homo sapiens (Human))		BDBM50472300
PNG
(CHEMBL84165)
Show SMILES CN(C)CCc1c([nH]c2ccc(CCN3C(=O)CNC3=O)cc12)C(=O)NCc1ccccc1
Show InChI InChI=1S/C25H29N5O3/c1-29(2)12-11-19-20-14-17(10-13-30-22(31)16-27-25(30)33)8-9-21(20)28-23(19)24(32)26-15-18-6-4-3-5-7-18/h3-9,14,28H,10-13,15-16H2,1-2H3,(H,26,32)(H,27,33)
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 1.32E+3n/an/an/an/an/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Binding affinity against 5-hydroxytryptamine 1D receptor in calf caudate homogenates.

J Med Chem 42: 2504-26 (1999)


Article DOI: 10.1021/jm9706325
BindingDB Entry DOI: 10.7270/Q2VD7257
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Rattus norvegicus (Rat))		BDBM50472300
PNG
(CHEMBL84165)
Show SMILES CN(C)CCc1c([nH]c2ccc(CCN3C(=O)CNC3=O)cc12)C(=O)NCc1ccccc1
Show InChI InChI=1S/C25H29N5O3/c1-29(2)12-11-19-20-14-17(10-13-30-22(31)16-27-25(30)33)8-9-21(20)28-23(19)24(32)26-15-18-6-4-3-5-7-18/h3-9,14,28H,10-13,15-16H2,1-2H3,(H,26,32)(H,27,33)
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 1.91E+3n/an/an/an/an/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Binding affinity against 5-hydroxytryptamine 2C receptor in rat cortex homogenates.

J Med Chem 42: 2504-26 (1999)


Article DOI: 10.1021/jm9706325
BindingDB Entry DOI: 10.7270/Q2VD7257
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Rattus norvegicus (Rat))		BDBM50472301
PNG
(CHEMBL86223)
Show SMILES CN(C)CCc1c([nH]c2ccc(CCN3C(=O)NC(C)(C)C3=O)cc12)C(=O)NCc1ccccc1
Show InChI InChI=1S/C27H33N5O3/c1-27(2)25(34)32(26(35)30-27)15-12-18-10-11-22-21(16-18)20(13-14-31(3)4)23(29-22)24(33)28-17-19-8-6-5-7-9-19/h5-11,16,29H,12-15,17H2,1-4H3,(H,28,33)(H,30,35)
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 2.19E+3n/an/an/an/an/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Binding affinity against 5-hydroxytryptamine 2C receptor in rat cortex homogenates.

J Med Chem 42: 2504-26 (1999)


Article DOI: 10.1021/jm9706325
BindingDB Entry DOI: 10.7270/Q2VD7257
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1D


(Homo sapiens (Human))		BDBM50472301
PNG
(CHEMBL86223)
Show SMILES CN(C)CCc1c([nH]c2ccc(CCN3C(=O)NC(C)(C)C3=O)cc12)C(=O)NCc1ccccc1
Show InChI InChI=1S/C27H33N5O3/c1-27(2)25(34)32(26(35)30-27)15-12-18-10-11-22-21(16-18)20(13-14-31(3)4)23(29-22)24(33)28-17-19-8-6-5-7-9-19/h5-11,16,29H,12-15,17H2,1-4H3,(H,28,33)(H,30,35)
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 3.80E+3n/an/an/an/an/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Binding affinity against 5-hydroxytryptamine 1D receptor in calf caudate homogenates.

J Med Chem 42: 2504-26 (1999)


Article DOI: 10.1021/jm9706325
BindingDB Entry DOI: 10.7270/Q2VD7257
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Rattus norvegicus (Rat))		BDBM50471285
PNG
(CHEMBL76480)
Show SMILES CCOC(=O)c1[nH]c2ccc(CCN3C(=O)CNC3=O)cc2c1CCN(C)C
Show InChI InChI=1S/C20H26N4O4/c1-4-28-19(26)18-14(8-9-23(2)3)15-11-13(5-6-16(15)22-18)7-10-24-17(25)12-21-20(24)27/h5-6,11,22H,4,7-10,12H2,1-3H3,(H,21,27)
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 5.50E+3n/an/an/an/an/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Affinity pKi for 5-hydroxytryptamine 2C receptor was measured in rat cortex homogenates.

J Med Chem 40: 2347-62 (1997)


Article DOI: 10.1021/jm9605849
BindingDB Entry DOI: 10.7270/Q2QZ2DN1
More data for this
Ligand-Target Pair
Alpha-2A adrenergic receptor [16-465]/Alpha-2B adrenergic receptor/Alpha-2C adrenergic receptor


(RAT-NEONATAL RAT-Rattus norvegicus (rat))		BDBM50471285
PNG
(CHEMBL76480)
Show SMILES CCOC(=O)c1[nH]c2ccc(CCN3C(=O)CNC3=O)cc2c1CCN(C)C
Show InChI InChI=1S/C20H26N4O4/c1-4-28-19(26)18-14(8-9-23(2)3)15-11-13(5-6-16(15)22-18)7-10-24-17(25)12-21-20(24)27/h5-6,11,22H,4,7-10,12H2,1-3H3,(H,21,27)
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 5.62E+3n/an/an/an/an/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Affinity pKi for Alpha-2 adrenergic receptor was measured in rat cortex homogenates.

J Med Chem 40: 2347-62 (1997)


Article DOI: 10.1021/jm9605849
BindingDB Entry DOI: 10.7270/Q2QZ2DN1
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Rattus norvegicus (rat))		BDBM50471285
PNG
(CHEMBL76480)
Show SMILES CCOC(=O)c1[nH]c2ccc(CCN3C(=O)CNC3=O)cc2c1CCN(C)C
Show InChI InChI=1S/C20H26N4O4/c1-4-28-19(26)18-14(8-9-23(2)3)15-11-13(5-6-16(15)22-18)7-10-24-17(25)12-21-20(24)27/h5-6,11,22H,4,7-10,12H2,1-3H3,(H,21,27)
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 7.94E+3n/an/an/an/an/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Affinity pKi for 5-hydroxytryptamine 2A receptor was measured in rat cortex homogenates

J Med Chem 40: 2347-62 (1997)


Article DOI: 10.1021/jm9605849
BindingDB Entry DOI: 10.7270/Q2QZ2DN1
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Rattus norvegicus (rat))		BDBM50471285
PNG
(CHEMBL76480)
Show SMILES CCOC(=O)c1[nH]c2ccc(CCN3C(=O)CNC3=O)cc2c1CCN(C)C
Show InChI InChI=1S/C20H26N4O4/c1-4-28-19(26)18-14(8-9-23(2)3)15-11-13(5-6-16(15)22-18)7-10-24-17(25)12-21-20(24)27/h5-6,11,22H,4,7-10,12H2,1-3H3,(H,21,27)
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 9.33E+3n/an/an/an/an/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Affinity pKi for 5-hydroxytryptamine 1A receptor was measured in rat cortex homogenates.

J Med Chem 40: 2347-62 (1997)


Article DOI: 10.1021/jm9605849
BindingDB Entry DOI: 10.7270/Q2QZ2DN1
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1D


(Homo sapiens (Human))		BDBM50471285
PNG
(CHEMBL76480)
Show SMILES CCOC(=O)c1[nH]c2ccc(CCN3C(=O)CNC3=O)cc2c1CCN(C)C
Show InChI InChI=1S/C20H26N4O4/c1-4-28-19(26)18-14(8-9-23(2)3)15-11-13(5-6-16(15)22-18)7-10-24-17(25)12-21-20(24)27/h5-6,11,22H,4,7-10,12H2,1-3H3,(H,21,27)
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 1.00E+4n/an/an/an/an/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Affinity pKi for 5-hydroxytryptamine 1D receptor was measured in calf caudate homogenate

J Med Chem 40: 2347-62 (1997)


Article DOI: 10.1021/jm9605849
BindingDB Entry DOI: 10.7270/Q2QZ2DN1
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Rattus norvegicus (rat))		BDBM50471285
PNG
(CHEMBL76480)
Show SMILES CCOC(=O)c1[nH]c2ccc(CCN3C(=O)CNC3=O)cc2c1CCN(C)C
Show InChI InChI=1S/C20H26N4O4/c1-4-28-19(26)18-14(8-9-23(2)3)15-11-13(5-6-16(15)22-18)7-10-24-17(25)12-21-20(24)27/h5-6,11,22H,4,7-10,12H2,1-3H3,(H,21,27)
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 1.07E+4n/an/an/an/an/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Affinity pKi for Dopamine receptor D2 was measured in rat cortex homogenates

J Med Chem 40: 2347-62 (1997)


Article DOI: 10.1021/jm9605849
BindingDB Entry DOI: 10.7270/Q2QZ2DN1
More data for this
Ligand-Target Pair
Alpha-1A/Alpha-1B/Alpha-1D adrenergic receptor


(Rattus norvegicus (rat)-Rattus norvegicus (Rat))		BDBM50471285
PNG
(CHEMBL76480)
Show SMILES CCOC(=O)c1[nH]c2ccc(CCN3C(=O)CNC3=O)cc2c1CCN(C)C
Show InChI InChI=1S/C20H26N4O4/c1-4-28-19(26)18-14(8-9-23(2)3)15-11-13(5-6-16(15)22-18)7-10-24-17(25)12-21-20(24)27/h5-6,11,22H,4,7-10,12H2,1-3H3,(H,21,27)
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 1.12E+4n/an/an/an/an/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Affinity pKi for Alpha-1 adrenergic receptor was measured in rat cortex homogenates

J Med Chem 40: 2347-62 (1997)


Article DOI: 10.1021/jm9605849
BindingDB Entry DOI: 10.7270/Q2QZ2DN1
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Rattus norvegicus (rat))		BDBM50472301
PNG
(CHEMBL86223)
Show SMILES CN(C)CCc1c([nH]c2ccc(CCN3C(=O)NC(C)(C)C3=O)cc12)C(=O)NCc1ccccc1
Show InChI InChI=1S/C27H33N5O3/c1-27(2)25(34)32(26(35)30-27)15-12-18-10-11-22-21(16-18)20(13-14-31(3)4)23(29-22)24(33)28-17-19-8-6-5-7-9-19/h5-11,16,29H,12-15,17H2,1-4H3,(H,28,33)(H,30,35)
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 1.48E+4n/an/an/an/an/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Binding affinity against 5-hydroxytryptamine 1A receptor in rat cortex homogenates.

J Med Chem 42: 2504-26 (1999)


Article DOI: 10.1021/jm9706325
BindingDB Entry DOI: 10.7270/Q2VD7257
More data for this
Ligand-Target Pair
D(1A) dopamine receptor


(RAT)		BDBM50471285
PNG
(CHEMBL76480)
Show SMILES CCOC(=O)c1[nH]c2ccc(CCN3C(=O)CNC3=O)cc2c1CCN(C)C
Show InChI InChI=1S/C20H26N4O4/c1-4-28-19(26)18-14(8-9-23(2)3)15-11-13(5-6-16(15)22-18)7-10-24-17(25)12-21-20(24)27/h5-6,11,22H,4,7-10,12H2,1-3H3,(H,21,27)
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 3.24E+4n/an/an/an/an/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Affinity pKi for Dopamine receptor D1 was measured in rat cortex homogenates.

J Med Chem 40: 2347-62 (1997)


Article DOI: 10.1021/jm9605849
BindingDB Entry DOI: 10.7270/Q2QZ2DN1
More data for this
Ligand-Target Pair
Beta-1/Beta-2/Beta-3 adrenergic receptor


(Rattus norvegicus (Rat))		BDBM50471285
PNG
(CHEMBL76480)
Show SMILES CCOC(=O)c1[nH]c2ccc(CCN3C(=O)CNC3=O)cc2c1CCN(C)C
Show InChI InChI=1S/C20H26N4O4/c1-4-28-19(26)18-14(8-9-23(2)3)15-11-13(5-6-16(15)22-18)7-10-24-17(25)12-21-20(24)27/h5-6,11,22H,4,7-10,12H2,1-3H3,(H,21,27)
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 4.57E+4n/an/an/an/an/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Affinity pKi for Beta adrenergic receptor was measured in rat cortex homogenates

J Med Chem 40: 2347-62 (1997)


Article DOI: 10.1021/jm9605849
BindingDB Entry DOI: 10.7270/Q2QZ2DN1
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Rattus norvegicus (rat))		BDBM50472300
PNG
(CHEMBL84165)
Show SMILES CN(C)CCc1c([nH]c2ccc(CCN3C(=O)CNC3=O)cc12)C(=O)NCc1ccccc1
Show InChI InChI=1S/C25H29N5O3/c1-29(2)12-11-19-20-14-17(10-13-30-22(31)16-27-25(30)33)8-9-21(20)28-23(19)24(32)26-15-18-6-4-3-5-7-18/h3-9,14,28H,10-13,15-16H2,1-2H3,(H,26,32)(H,27,33)
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 6.76E+4n/an/an/an/an/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Binding affinity against 5-hydroxytryptamine 1A receptor in rat cortex homogenates.

J Med Chem 42: 2504-26 (1999)


Article DOI: 10.1021/jm9706325
BindingDB Entry DOI: 10.7270/Q2VD7257
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))		BDBM50297677
PNG
(CHEMBL551829 | N-benzyl-4-(4-(methylsulfonyl)pheny...)
Show SMILES CS(=O)(=O)c1ccc(cc1)-c1cc(nc(NCc2ccccc2)n1)C(F)(F)F
Show InChI InChI=1S/C19H16F3N3O2S/c1-28(26,27)15-9-7-14(8-10-15)16-11-17(19(20,21)22)25-18(24-16)23-12-13-5-3-2-4-6-13/h2-11H,12H2,1H3,(H,23,24,25)
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n/an/a 0.25n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human COX2 expressed in baculovirus-infected SF9 cells assessed as inhibition of arachidonic acid-stimulated PGE2 production treated 1 ...

Bioorg Med Chem Lett 19: 4504-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.085
BindingDB Entry DOI: 10.7270/Q20Z7396
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))		BDBM50297675
PNG
(CHEMBL551148 | N-(4-fluorobenzyl)-4-(4-(methylsulf...)
Show SMILES CS(=O)(=O)c1ccc(cc1)-c1cc(nc(NCc2ccc(F)cc2)n1)C(F)(F)F
Show InChI InChI=1S/C19H15F4N3O2S/c1-29(27,28)15-8-4-13(5-9-15)16-10-17(19(21,22)23)26-18(25-16)24-11-12-2-6-14(20)7-3-12/h2-10H,11H2,1H3,(H,24,25,26)
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n/an/a 0.280n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human COX2 expressed in baculovirus-infected SF9 cells assessed as inhibition of arachidonic acid-stimulated PGE2 production treated 1 ...

Bioorg Med Chem Lett 19: 4504-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.085
BindingDB Entry DOI: 10.7270/Q20Z7396
More data for this
Ligand-Target Pair
Fusion glycoprotein F0


(Human respiratory syncytial virus A (strain A2))		BDBM50572440
PNG
(CHEMBL4469438)
Show SMILES CC(C)CCn1c(CN2C(=O)C3(CC3)c3ccccc23)nc2cc(CN)ccc12
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n/an/a 0.400n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of Respiratory syncytial virus A2 fusion protein expressed in HEK293T cells harboring GAL4-NF-kappaB assessed as reduction in cell-cell fu...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01882
BindingDB Entry DOI: 10.7270/Q2QF8XNB
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))		BDBM50153990
PNG
(4-[2-(4-Ethoxy-phenyl)-pyrazolo[1,5-b]pyridazin-3-...)
Show SMILES CCOc1ccc(cc1)-c1nn2ncccc2c1-c1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1S/C20H18N4O3S/c1-2-27-16-9-5-15(6-10-16)20-19(18-4-3-13-22-24(18)23-20)14-7-11-17(12-8-14)28(21,25)26/h3-13H,2H2,1H3,(H2,21,25,26)
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n/an/a 0.440n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human cyclooxygenase-2 expressed in COS cells

Bioorg Med Chem Lett 14: 5445-8 (2004)


Article DOI: 10.1016/j.bmcl.2004.07.089
BindingDB Entry DOI: 10.7270/Q2RJ4HZ7
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))		BDBM50297669
PNG
(CHEMBL561891 | N-cyclohexyl-4-(4-(methylsulfonyl)p...)
Show SMILES CS(=O)(=O)c1ccc(cc1)-c1cc(nc(NC2CCCCC2)n1)C(F)(F)F
Show InChI InChI=1S/C18H20F3N3O2S/c1-27(25,26)14-9-7-12(8-10-14)15-11-16(18(19,20)21)24-17(23-15)22-13-5-3-2-4-6-13/h7-11,13H,2-6H2,1H3,(H,22,23,24)
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n/an/a 0.5n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human COX2 expressed in african green monkey COS cells assessed as inhibition of arachidonic acid-stimulated PGE2 production treated 1 ...

Bioorg Med Chem Lett 19: 4504-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.085
BindingDB Entry DOI: 10.7270/Q20Z7396
More data for this
Ligand-Target Pair
Fusion glycoprotein F0


(Human respiratory syncytial virus A (strain A2))		BDBM50572444
PNG
(CHEMBL4878302)
Show SMILES CC(C)CCn1c(CN2C(=O)C3(CC3)c3ccc(F)cc23)nc2cc(CN)ccc12
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TBA

Assay Description
Inhibition of Respiratory syncytial virus A2 fusion protein expressed in HEK293T cells harboring GAL4-NF-kappaB assessed as reduction in cell-cell fu...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01882
BindingDB Entry DOI: 10.7270/Q2QF8XNB
More data for this
Ligand-Target Pair
Fusion glycoprotein F0


(Human respiratory syncytial virus A (strain A2))		BDBM50572466
PNG
(CHEMBL4876200)
Show SMILES CC(C)CCn1c(CN2C(=O)C3(CCOCC3)c3ccccc23)nc2cc(CN)ccc12
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n/an/a 0.690n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of Respiratory syncytial virus fusion protein

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01882
BindingDB Entry DOI: 10.7270/Q2QF8XNB
More data for this
Ligand-Target Pair
Fusion glycoprotein F0


(Human respiratory syncytial virus A (strain A2))		BDBM50572442
PNG
(CHEMBL4872095)
Show SMILES CC(C)CCn1c(CN2C(=O)C3(CC3)c3cc(F)ccc23)nc2cc(CN)ccc12
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n/an/a 0.700n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of Respiratory syncytial virus A2 fusion protein expressed in HEK293T cells harboring GAL4-NF-kappaB assessed as reduction in cell-cell fu...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01882
BindingDB Entry DOI: 10.7270/Q2QF8XNB
More data for this
Ligand-Target Pair
Fusion glycoprotein F0


(Human respiratory syncytial virus A (strain A2))		BDBM50572463
PNG
(CHEMBL4871101)
Show SMILES CC(C)CCn1c(CN2C(=O)C3(CC3)c3cccnc23)nc2cc(CN)ccc12
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n/an/a 0.900n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of Respiratory syncytial virus fusion protein

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01882
BindingDB Entry DOI: 10.7270/Q2QF8XNB
More data for this
Ligand-Target Pair
Fusion glycoprotein F0


(Human respiratory syncytial virus A (strain A2))		BDBM50572450
PNG
(Rv-521 | Rv521 | Sisunatovir)
Show SMILES NCc1ccc2n(CCCC(F)(F)F)c(CN3C(=O)C4(CC4)c4ccc(F)cc34)nc2c1
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n/an/a 0.900n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of Respiratory syncytial virus A2 fusion protein expressed in HEK293T cells harboring GAL4-NF-kappaB assessed as reduction in cell-cell fu...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01882
BindingDB Entry DOI: 10.7270/Q2QF8XNB
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Fusion glycoprotein F0


(Human respiratory syncytial virus A (strain A2))		BDBM50572464
PNG
(CHEMBL4858040)
Show SMILES CC(C)CCn1c(CN2C(=O)C3(CC3)c3ccncc23)nc2cc(CN)ccc12
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n/an/a 0.900n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of Respiratory syncytial virus fusion protein

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01882
BindingDB Entry DOI: 10.7270/Q2QF8XNB
More data for this
Ligand-Target Pair
Fusion glycoprotein F0


(Human respiratory syncytial virus A (strain A2))		BDBM50572451
PNG
(CHEMBL4867108)
Show SMILES NCc1ccc2n(CCCC(F)(F)F)c(CN3C(=O)C4(CC4)c4cccc(F)c34)nc2c1
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n/an/a 1n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of Respiratory syncytial virus A2 fusion protein expressed in HEK293T cells harboring GAL4-NF-kappaB assessed as reduction in cell-cell fu...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01882
BindingDB Entry DOI: 10.7270/Q2QF8XNB
More data for this
Ligand-Target Pair
Fusion glycoprotein F0


(Human respiratory syncytial virus A (strain A2))		BDBM50572465
PNG
(CHEMBL4858949)
Show SMILES CC(C)CCn1c(CN2C(=O)C3(CN(C3)C(C)=O)c3ccccc23)nc2cc(CN)ccc12
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n/an/a 1.10n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of Respiratory syncytial virus fusion protein

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01882
BindingDB Entry DOI: 10.7270/Q2QF8XNB
More data for this
Ligand-Target Pair
Fusion glycoprotein F0


(Human respiratory syncytial virus A (strain A2))		BDBM50572445
PNG
(CHEMBL4865906)
Show SMILES CC(C)CCn1c(CN2C(=O)C3(CC3)c3ccc(Cl)cc23)nc2cc(CN)ccc12
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n/an/a 1.20n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of Respiratory syncytial virus A2 fusion protein expressed in HEK293T cells harboring GAL4-NF-kappaB assessed as reduction in cell-cell fu...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01882
BindingDB Entry DOI: 10.7270/Q2QF8XNB
More data for this
Ligand-Target Pair
Fusion glycoprotein F0


(Human respiratory syncytial virus A (strain A2))		BDBM50572453
PNG
(CHEMBL4874709)
Show SMILES NCc1ccc2n(C3CCOCC3)c(CN3C(=O)C4(CC4)c4ccc(F)cc34)nc2c1
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n/an/a 1.20n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of Respiratory syncytial virus A2 fusion protein expressed in HEK293T cells harboring GAL4-NF-kappaB assessed as reduction in cell-cell fu...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01882
BindingDB Entry DOI: 10.7270/Q2QF8XNB
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))		BDBM50297672
PNG
(CHEMBL549393 | N-butyl-4-(4-(methylsulfonyl)phenyl...)
Show SMILES CCCCNc1nc(cc(n1)C(F)(F)F)-c1ccc(cc1)S(C)(=O)=O
Show InChI InChI=1S/C16H18F3N3O2S/c1-3-4-9-20-15-21-13(10-14(22-15)16(17,18)19)11-5-7-12(8-6-11)25(2,23)24/h5-8,10H,3-4,9H2,1-2H3,(H,20,21,22)
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n/an/a 1.30n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human COX2 expressed in baculovirus-infected SF9 cells assessed as inhibition of arachidonic acid-stimulated PGE2 production treated 1 ...

Bioorg Med Chem Lett 19: 4504-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.085
BindingDB Entry DOI: 10.7270/Q20Z7396
More data for this
Ligand-Target Pair
Fusion glycoprotein F0


(Human respiratory syncytial virus A (strain A2))		BDBM50572447
PNG
(CHEMBL4860271)
Show SMILES CC(C)CCn1c(CN2C(=O)C3(CC3)c3cccc(F)c23)nc2cc(CN)ccc12
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n/an/a 1.30n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of Respiratory syncytial virus A2 fusion protein expressed in HEK293T cells harboring GAL4-NF-kappaB assessed as reduction in cell-cell fu...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01882
BindingDB Entry DOI: 10.7270/Q2QF8XNB
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))		BDBM50297671
PNG
(4-(2-(butylamino)-6-(trifluoromethyl)pyrimidin-4-y...)
Show SMILES CCCCNc1nc(cc(n1)C(F)(F)F)-c1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1S/C15H17F3N4O2S/c1-2-3-8-20-14-21-12(9-13(22-14)15(16,17)18)10-4-6-11(7-5-10)25(19,23)24/h4-7,9H,2-3,8H2,1H3,(H2,19,23,24)(H,20,21,22)
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n/an/a<1.40n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human COX2 expressed in african green monkey COS cells assessed as inhibition of arachidonic acid-stimulated PGE2 production treated 1 ...

Bioorg Med Chem Lett 19: 4504-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.085
BindingDB Entry DOI: 10.7270/Q20Z7396
More data for this
Ligand-Target Pair
Fusion glycoprotein F0


(Human respiratory syncytial virus A (strain A2))		BDBM50572449
PNG
(CHEMBL4853602)
Show SMILES NCc1ccc2n(CCCCO)c(CN3C(=O)C4(CC4)c4ccc(F)cc34)nc2c1
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n/an/a 1.5n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of Respiratory syncytial virus A2 fusion protein expressed in HEK293T cells harboring GAL4-NF-kappaB assessed as reduction in cell-cell fu...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01882
BindingDB Entry DOI: 10.7270/Q2QF8XNB
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))		BDBM50297670
PNG
(CHEMBL539663 | GW-637185X | N-sec-butyl-4-(4-(meth...)
Show SMILES CCC(C)Nc1nc(cc(n1)C(F)(F)F)-c1ccc(cc1)S(C)(=O)=O
Show InChI InChI=1S/C16H18F3N3O2S/c1-4-10(2)20-15-21-13(9-14(22-15)16(17,18)19)11-5-7-12(8-6-11)25(3,23)24/h5-10H,4H2,1-3H3,(H,20,21,22)
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n/an/a 2n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human COX2 expressed in baculovirus-infected SF9 cells assessed as inhibition of arachidonic acid-stimulated PGE2 production treated 1 ...

Bioorg Med Chem Lett 19: 4504-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.085
BindingDB Entry DOI: 10.7270/Q20Z7396
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))		BDBM50153994
PNG
(3-(4-Methanesulfonyl-phenyl)-2-phenyl-pyrazolo[1,5...)
Show SMILES CS(=O)(=O)c1ccc(cc1)-c1c(nn2ncccc12)-c1ccccc1
Show InChI InChI=1S/C19H15N3O2S/c1-25(23,24)16-11-9-14(10-12-16)18-17-8-5-13-20-22(17)21-19(18)15-6-3-2-4-7-15/h2-13H,1H3
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n/an/a 2n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human cyclooxygenase-2 expressed in COS cells

Bioorg Med Chem Lett 14: 5445-8 (2004)


Article DOI: 10.1016/j.bmcl.2004.07.089
BindingDB Entry DOI: 10.7270/Q2RJ4HZ7
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))		BDBM50029600
PNG
(5-Bromo-2-(4-fluoro-phenyl)-3-(4-methanesulfonyl-p...)
Show SMILES CS(=O)(=O)c1ccc(cc1)-c1cc(Br)sc1-c1ccc(F)cc1
Show InChI InChI=1S/C17H12BrFO2S2/c1-23(20,21)14-8-4-11(5-9-14)15-10-16(18)22-17(15)12-2-6-13(19)7-3-12/h2-10H,1H3
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human COX2 expressed in african green monkey COS cells assessed as inhibition of arachidonic acid-stimulated PGE2 production by enzyme ...

Bioorg Med Chem Lett 19: 4509-14 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.089
BindingDB Entry DOI: 10.7270/Q2W66KSC
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))		BDBM50297668
PNG
(4-(2-(cyclohexylamino)-6-(trifluoromethyl)pyrimidi...)
Show SMILES NS(=O)(=O)c1ccc(cc1)-c1cc(nc(NC2CCCCC2)n1)C(F)(F)F
Show InChI InChI=1S/C17H19F3N4O2S/c18-17(19,20)15-10-14(11-6-8-13(9-7-11)27(21,25)26)23-16(24-15)22-12-4-2-1-3-5-12/h6-10,12H,1-5H2,(H2,21,25,26)(H,22,23,24)
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n/an/a 2.40n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human COX2 expressed in baculovirus-infected SF9 cells assessed as inhibition of arachidonic acid-stimulated PGE2 production treated 1 ...

Bioorg Med Chem Lett 19: 4504-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.085
BindingDB Entry DOI: 10.7270/Q20Z7396
More data for this
Ligand-Target Pair
Fusion glycoprotein F0


(Human respiratory syncytial virus A (strain A2))		BDBM50572448
PNG
(CHEMBL4863172)
Show SMILES CS(=O)(=O)CCCn1c(CN2C(=O)C3(CC3)c3ccc(F)cc23)nc2cc(CN)ccc12
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n/an/a 2.60n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of Respiratory syncytial virus A2 fusion protein expressed in HEK293T cells harboring GAL4-NF-kappaB assessed as reduction in cell-cell fu...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01882
BindingDB Entry DOI: 10.7270/Q2QF8XNB
More data for this
Ligand-Target Pair
Fusion glycoprotein F0


(Human respiratory syncytial virus A (strain A2))		BDBM50572452
PNG
(CHEMBL4873528)
Show SMILES NCc1ccc2n(C3CCC(O)CC3)c(CN3C(=O)C4(CC4)c4ccc(F)cc34)nc2c1 |(23.93,-12.4,;22.59,-11.64,;21.26,-12.41,;21.26,-13.96,;19.93,-14.74,;18.59,-13.97,;17.13,-14.45,;16.66,-15.91,;15.16,-16.23,;14.69,-17.69,;15.72,-18.84,;15.24,-20.3,;17.23,-18.52,;17.7,-17.05,;16.22,-13.21,;14.68,-13.21,;13.91,-11.88,;14.52,-10.48,;16.02,-10.15,;13.36,-9.45,;12.58,-8.11,;14.13,-8.11,;12.04,-10.23,;10.58,-9.76,;9.44,-10.79,;9.77,-12.3,;8.64,-13.34,;11.23,-12.76,;12.37,-11.73,;17.12,-11.96,;18.59,-12.43,;19.92,-11.65,)|
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n/an/a 2.60n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of Respiratory syncytial virus A2 fusion protein expressed in HEK293T cells harboring GAL4-NF-kappaB assessed as reduction in cell-cell fu...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01882
BindingDB Entry DOI: 10.7270/Q2QF8XNB
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))		BDBM50153982
PNG
(2-(4-Ethoxy-phenyl)-3-(4-methanesulfonyl-phenyl)-p...)
Show SMILES CCOc1ccc(cc1)-c1nn2ncccc2c1-c1ccc(cc1)S(C)(=O)=O
Show InChI InChI=1S/C21H19N3O3S/c1-3-27-17-10-6-16(7-11-17)21-20(19-5-4-14-22-24(19)23-21)15-8-12-18(13-9-15)28(2,25)26/h4-14H,3H2,1-2H3
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n/an/a 3n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human cyclooxygenase-2 expressed in COS cells

Bioorg Med Chem Lett 14: 5445-8 (2004)


Article DOI: 10.1016/j.bmcl.2004.07.089
BindingDB Entry DOI: 10.7270/Q2RJ4HZ7
More data for this
Ligand-Target Pair
Fusion glycoprotein F0


(Human respiratory syncytial virus A (strain A2))		BDBM50572454
PNG
(CHEMBL4855358)
Show SMILES NC(=N)c1ccc2n(CCCC(F)(F)F)c(CN3C(=O)C4(CC4)c4ccc(F)cc34)nc2c1
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n/an/a 3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of Respiratory syncytial virus A2 fusion protein expressed in HEK293T cells harboring GAL4-NF-kappaB assessed as reduction in cell-cell fu...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01882
BindingDB Entry DOI: 10.7270/Q2QF8XNB
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))		BDBM50297664
PNG
(CHEMBL559613 | N-methyl-4-(4-(methylsulfonyl)pheny...)
Show SMILES CN(c1ccc(C)cc1)c1nc(cc(n1)C(F)(F)F)-c1ccc(cc1)S(C)(=O)=O
Show InChI InChI=1S/C20H18F3N3O2S/c1-13-4-8-15(9-5-13)26(2)19-24-17(12-18(25-19)20(21,22)23)14-6-10-16(11-7-14)29(3,27)28/h4-12H,1-3H3
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n/an/a 3n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human COX2 expressed in baculovirus-infected SF9 cells assessed as inhibition of arachidonic acid-stimulated PGE2 production treated 1 ...

Bioorg Med Chem Lett 19: 4504-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.085
BindingDB Entry DOI: 10.7270/Q20Z7396
More data for this
Ligand-Target Pair
TGF-beta receptor type-1


(Homo sapiens (Human))		BDBM50151347
PNG
(2-(3-(6-methylpyridin-2-yl)-1H-pyrazol-4-yl)-1,5-n...)
Show SMILES Cc1cccc(n1)-c1n[nH]cc1-c1ccc2ncccc2n1
Show InChI InChI=1S/C17H13N5/c1-11-4-2-5-16(20-11)17-12(10-19-22-17)13-7-8-14-15(21-13)6-3-9-18-14/h2-10H,1H3,(H,19,22)
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n/an/a 4n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of recombinant Activin A receptor type II-like kinase (ALK5) expressed in baculovirus/Sf9 cells

J Med Chem 47: 4494-506 (2004)


Article DOI: 10.1021/jm0400247
BindingDB Entry DOI: 10.7270/Q2VQ325T
More data for this
Ligand-Target Pair
Fusion glycoprotein F0


(Human respiratory syncytial virus A (strain A2))		BDBM50572443
PNG
(CHEMBL4872263)
Show SMILES CC(C)CCn1c(CN2C(=O)C3(CC3)c3cc(Cl)ccc23)nc2cc(CN)ccc12
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n/an/a 4.5n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of Respiratory syncytial virus A2 fusion protein expressed in HEK293T cells harboring GAL4-NF-kappaB assessed as reduction in cell-cell fu...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01882
BindingDB Entry DOI: 10.7270/Q2QF8XNB
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))		BDBM50297665
PNG
(4-(4-(methylsulfonyl)phenyl)-N-((tetrahydro-2H-pyr...)
Show SMILES CS(=O)(=O)c1ccc(cc1)-c1cc(nc(NCC2CCOCC2)n1)C(F)(F)F
Show InChI InChI=1S/C18H20F3N3O3S/c1-28(25,26)14-4-2-13(3-5-14)15-10-16(18(19,20)21)24-17(23-15)22-11-12-6-8-27-9-7-12/h2-5,10,12H,6-9,11H2,1H3,(H,22,23,24)
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n/an/a 5n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human COX2 expressed in baculovirus-infected SF9 cells assessed as inhibition of arachidonic acid-stimulated PGE2 production treated 1 ...

Bioorg Med Chem Lett 19: 4504-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.085
BindingDB Entry DOI: 10.7270/Q20Z7396
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))		BDBM50297673
PNG
(4-(4-(methylsulfonyl)phenyl)-N-propyl-6-(trifluoro...)
Show SMILES CCCNc1nc(cc(n1)C(F)(F)F)-c1ccc(cc1)S(C)(=O)=O
Show InChI InChI=1S/C15H16F3N3O2S/c1-3-8-19-14-20-12(9-13(21-14)15(16,17)18)10-4-6-11(7-5-10)24(2,22)23/h4-7,9H,3,8H2,1-2H3,(H,19,20,21)
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n/an/a 5n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human COX2 expressed in baculovirus-infected SF9 cells assessed as inhibition of arachidonic acid-stimulated PGE2 production treated 1 ...

Bioorg Med Chem Lett 19: 4504-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.085
BindingDB Entry DOI: 10.7270/Q20Z7396
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))		BDBM50297680
PNG
(4-(4-(methylsulfonyl)phenyl)-N-phenyl-6-(trifluoro...)
Show SMILES CS(=O)(=O)c1ccc(cc1)-c1cc(nc(Nc2ccccc2)n1)C(F)(F)F
Show InChI InChI=1S/C18H14F3N3O2S/c1-27(25,26)14-9-7-12(8-10-14)15-11-16(18(19,20)21)24-17(23-15)22-13-5-3-2-4-6-13/h2-11H,1H3,(H,22,23,24)
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n/an/a 5.60n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human COX2 expressed in baculovirus-infected SF9 cells assessed as inhibition of arachidonic acid-stimulated PGE2 production treated 1 ...

Bioorg Med Chem Lett 19: 4504-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.085
BindingDB Entry DOI: 10.7270/Q20Z7396
More data for this
Ligand-Target Pair
TGF-beta receptor type-1


(Homo sapiens (Human))		BDBM50151362
PNG
(4-(6-Methyl-pyridin-2-yl)-5-[1,5]naphthyridin-2-yl...)
Show SMILES Cc1cccc(n1)-c1nc(N)sc1-c1ccc2ncccc2n1
Show InChI InChI=1S/C17H13N5S/c1-10-4-2-5-13(20-10)15-16(23-17(18)22-15)14-8-7-11-12(21-14)6-3-9-19-11/h2-9H,1H3,(H2,18,22)
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n/an/a 6n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of recombinant Activin A receptor type II-like kinase (ALK5) expressed in baculovirus/Sf9 cells

J Med Chem 47: 4494-506 (2004)


Article DOI: 10.1021/jm0400247
BindingDB Entry DOI: 10.7270/Q2VQ325T
More data for this
Ligand-Target Pair
Fusion glycoprotein F0


(Human respiratory syncytial virus A (strain A2))		BDBM50572462
PNG
(CHEMBL4876843)
Show SMILES Fc1ccc2c(c1)N(Cc1nc3cc(Cl)ccc3n1CCCC(F)(F)F)C(=O)C21CC1
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n/an/a 6.20n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of Respiratory syncytial virus A2 fusion protein expressed in HEK293T cells harboring GAL4-NF-kappaB assessed as reduction in cell-cell fu...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01882
BindingDB Entry DOI: 10.7270/Q2QF8XNB
More data for this
Ligand-Target Pair
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