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Compile Data Set for Download or QSAR

Marvin 2D Structure

Wt: 388.4
BDBM294857
Wt: 385.4
BDBM294977
Wt: 371.4
BDBM295007
Wt: 387.4
BDBM295009
Wt: 381.8
BDBM324692
Wt: 394.8
BDBM324706
Wt: 394.8
BDBM324707
Wt: 366.8
BDBM324722
Wt: 326.3
BDBM347273
Wt: 360.7
BDBM347275
Wt: 340.3
BDBM347277
Wt: 326.3
BDBM347279
Wt: 340.3
BDBM347281
Wt: 293.6
BDBM347283
Wt: 312.3
BDBM347287
Displayed 1 to 15 (of 246 total )  |  Next  |  Last  >>

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 17 hits in this display   
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
Matrix M2-1


(Human respiratory syncytial virus A (strain A2))
BDBM294857
PNG
(US10112911, Example 1.1)
Show SMILES CC(C)C1CN(CCN1\C(Nc1ccccc1C)=N/C#N)c1nccnc1C#N
Show InChI InChI=1S/C21H24N8/c1-15(2)19-13-28(20-18(12-22)24-8-9-25-20)10-11-29(19)21(26-14-23)27-17-7-5-4-6-16(17)3/h4-9,15,19H,10-11,13H2,1-3H3,(H,26,27)
PDB

UniProtKB/SwissProt

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US Patent
n/an/an/an/a 890n/an/an/an/a



ABBVIE INC.

US Patent


Assay Description
A cytopathetic effect (CPE) protection assay was performed to determine the ability of a compound to protect the cells from viral infection and thus ...


US Patent US10112911 (2018)

More data for this
Ligand-Target Pair
Matrix M2-1


(Human respiratory syncytial virus A (strain A2))
BDBM347283
PNG
(US10202412, Compound W)
Show SMILES Nc1ccn([C@@H]2O[C@@](CO)(CCl)C(O)[C@H]2F)c(=O)n1
Show InChI InChI=1S/C10H13ClFN3O4/c11-3-10(4-16)7(17)6(12)8(19-10)15-2-1-5(13)14-9(15)18/h1-2,6-8,16-17H,3-4H2,(H2,13,14,18)/t6-,7?,8-,10-/m1/s1
PDB

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n/an/an/an/a 600n/an/an/an/a



Atea Pharmaceuticals, Inc.

US Patent


Assay Description
Test compounds were dissolved in DMSO and then prepared in eight half-log dilutions in MEM medium with 50 μg/mL gentamicin and 2% FBS (MA-104 ce...


US Patent US10202412 (2019)

More data for this
Ligand-Target Pair
Matrix M2-1


(Human respiratory syncytial virus A (strain A2))
BDBM295007
PNG
(N′-cyano-N-(2-methylphenyl)-4-(quinoxalin-2-...)
Show SMILES Cc1ccccc1N\C(=N\C#N)N1CCN(CC1)c1cnc2ccccc2n1
Show InChI InChI=1S/C21H21N7/c1-16-6-2-3-7-17(16)26-21(24-15-22)28-12-10-27(11-13-28)20-14-23-18-8-4-5-9-19(18)25-20/h2-9,14H,10-13H2,1H3,(H,24,26)
PDB

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n/an/an/an/a>6.17E+4n/an/an/an/a



ABBVIE INC.

US Patent


Assay Description
A cytopathetic effect (CPE) protection assay was performed to determine the ability of a compound to protect the cells from viral infection and thus ...


US Patent US10112911 (2018)

More data for this
Ligand-Target Pair
Matrix M2-1


(Human respiratory syncytial virus A (strain A2))
BDBM295009
PNG
(2-cyano-1-(2-methylphenyl)-3-[3-methyl-1-(quinoxal...)
Show SMILES CC(C)C(CNc1cnc2ccccc2n1)N\C(Nc1ccccc1C)=N/C#N
Show InChI InChI=1S/C22H25N7/c1-15(2)20(12-25-21-13-24-18-10-6-7-11-19(18)27-21)29-22(26-14-23)28-17-9-5-4-8-16(17)3/h4-11,13,15,20H,12H2,1-3H3,(H,25,27)(H2,26,28,29)
PDB

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n/an/an/an/a>1.00E+4n/an/an/an/a



ABBVIE INC.

US Patent


Assay Description
A cytopathetic effect (CPE) protection assay was performed to determine the ability of a compound to protect the cells from viral infection and thus ...


US Patent US10112911 (2018)

More data for this
Ligand-Target Pair
Matrix M2-1


(Human respiratory syncytial virus A (strain A2))
BDBM324692
PNG
(1'-{[5-Chloro-1-(3-hydroxypropyl)- 1H-indol-2- yl]...)
Show SMILES OCCCn1c(CN2C(=O)C3(CC3)c3ccncc23)cc2cc(Cl)ccc12
Show InChI InChI=1S/C21H20ClN3O2/c22-15-2-3-18-14(10-15)11-16(24(18)8-1-9-26)13-25-19-12-23-7-4-17(19)21(5-6-21)20(25)27/h2-4,7,10-12,26H,1,5-6,8-9,13H2
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n/an/an/an/a 58n/an/an/an/a



Hoffman-La Roche Inc.

US Patent


Assay Description
To measure anti-RSV activity of compounds, 96-well plates are seeded with 6103 cells per well in Dulbecco's modified Eagle's medium (DMEM) c...


US Patent US10189838 (2019)

More data for this
Ligand-Target Pair
Matrix M2-1


(Human respiratory syncytial virus A (strain A2))
BDBM324706
PNG
(3-{5-Chloro-2-[(2'- oxospiro[cyclopropane-1,3'- py...)
Show SMILES NC(=O)CCn1c(CN2C(=O)C3(CC3)c3ccncc23)cc2cc(Cl)ccc12
Show InChI InChI=1S/C21H19ClN4O2/c22-14-1-2-17-13(9-14)10-15(25(17)8-4-19(23)27)12-26-18-11-24-7-3-16(18)21(5-6-21)20(26)28/h1-3,7,9-11H,4-6,8,12H2,(H2,23,27)
PDB

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n/an/an/an/a 17n/an/an/an/a



Hoffman-La Roche Inc.

US Patent


Assay Description
To measure anti-RSV activity of compounds, 96-well plates are seeded with 6103 cells per well in Dulbecco's modified Eagle's medium (DMEM) c...


US Patent US10189838 (2019)

More data for this
Ligand-Target Pair
Matrix M2-1


(Human respiratory syncytial virus A (strain A2))
BDBM324707
PNG
(3-{5-Chloro-2-[(2'- oxospiro[cyclopropane-1,3'- py...)
Show SMILES NC(=O)CCn1c(CN2C(=O)C3(CC3)c3cccnc23)cc2cc(Cl)ccc12
Show InChI InChI=1S/C21H19ClN4O2/c22-14-3-4-17-13(10-14)11-15(25(17)9-5-18(23)27)12-26-19-16(2-1-8-24-19)21(6-7-21)20(26)28/h1-4,8,10-11H,5-7,9,12H2,(H2,23,27)
PDB

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n/an/an/an/a 711n/an/an/an/a



Hoffman-La Roche Inc.

US Patent


Assay Description
To measure anti-RSV activity of compounds, 96-well plates are seeded with 6103 cells per well in Dulbecco's modified Eagle's medium (DMEM) c...


US Patent US10189838 (2019)

More data for this
Ligand-Target Pair
Matrix M2-1


(Human respiratory syncytial virus A (strain A2))
BDBM324722
PNG
(1'-{[1-(2-Aminoethyl)-5-chloro-1H- indol-2- yl]met...)
Show SMILES NCCn1c(CN2C(=O)C3(CC3)c3ccncc23)cc2cc(Cl)ccc12
Show InChI InChI=1S/C20H19ClN4O/c21-14-1-2-17-13(9-14)10-15(24(17)8-6-22)12-25-18-11-23-7-3-16(18)20(4-5-20)19(25)26/h1-3,7,9-11H,4-6,8,12,22H2
PDB

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n/an/an/an/a 64n/an/an/an/a



Hoffman-La Roche Inc.

US Patent


Assay Description
To measure anti-RSV activity of compounds, 96-well plates are seeded with 6103 cells per well in Dulbecco's modified Eagle's medium (DMEM) c...


US Patent US10189838 (2019)

More data for this
Ligand-Target Pair
Matrix M2-1


(Human respiratory syncytial virus A (strain A2))
BDBM347273
PNG
(US10202412, Compound A)
Show SMILES CN(C)c1nc(N)nc2n(cnc12)[C@@H]1O[C@](C)(CO)[C@@H](O)[C@H]1F
Show InChI InChI=1S/C13H19FN6O3/c1-13(4-21)8(22)6(14)11(23-13)20-5-16-7-9(19(2)3)17-12(15)18-10(7)20/h5-6,8,11,21-22H,4H2,1-3H3,(H2,15,17,18)/t6-,8+,11-,13-/m1/s1
PDB

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n/an/an/an/a>3.06E+5n/an/an/an/a



Atea Pharmaceuticals, Inc.

US Patent


Assay Description
Test compounds were dissolved in DMSO and then prepared in eight half-log dilutions in MEM medium with 50 μg/mL gentamicin and 2% FBS (MA-104 ce...


US Patent US10202412 (2019)

More data for this
Ligand-Target Pair
Matrix M2-1


(Human respiratory syncytial virus A (strain A2))
BDBM347275
PNG
(US10202412, Compound K)
Show SMILES CN(C)c1nc(N)nc2n(cnc12)[C@@H]1O[C@@](CO)(CCl)[C@@H](O)[C@H]1F
Show InChI InChI=1S/C13H18ClFN6O3/c1-20(2)9-7-10(19-12(16)18-9)21(5-17-7)11-6(15)8(23)13(3-14,4-22)24-11/h5-6,8,11,22-23H,3-4H2,1-2H3,(H2,16,18,19)/t6-,8+,11-,13-/m1/s1
PDB

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n/an/an/an/a>2.25E+5n/an/an/an/a



Atea Pharmaceuticals, Inc.

US Patent


Assay Description
Test compounds were dissolved in DMSO and then prepared in eight half-log dilutions in MEM medium with 50 μg/mL gentamicin and 2% FBS (MA-104 ce...


US Patent US10202412 (2019)

More data for this
Ligand-Target Pair
Matrix M2-1


(Human respiratory syncytial virus A (strain A2))
BDBM347277
PNG
(US10202412, Compound O)
Show SMILES CC[C@]1(CO)O[C@H]([C@H](F)[C@@H]1O)n1cnc2c(nc(N)nc12)N(C)C
Show InChI InChI=1S/C14H21FN6O3/c1-4-14(5-22)9(23)7(15)12(24-14)21-6-17-8-10(20(2)3)18-13(16)19-11(8)21/h6-7,9,12,22-23H,4-5H2,1-3H3,(H2,16,18,19)/t7-,9+,12-,14-/m1/s1
PDB

UniProtKB/SwissProt

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US Patent
n/an/an/an/a>2.93E+5n/an/an/an/a



Atea Pharmaceuticals, Inc.

US Patent


Assay Description
Test compounds were dissolved in DMSO and then prepared in eight half-log dilutions in MEM medium with 50 μg/mL gentamicin and 2% FBS (MA-104 ce...


US Patent US10202412 (2019)

More data for this
Ligand-Target Pair
Matrix M2-1


(Human respiratory syncytial virus A (strain A2))
BDBM347279
PNG
(US10202412, Compound S)
Show SMILES CN(C)c1nc(N)nc2n(cnc12)[C@@H]1O[C@](C)(CO)[C@@H](O)[C@@H]1F
Show InChI InChI=1S/C13H19FN6O3/c1-13(4-21)8(22)6(14)11(23-13)20-5-16-7-9(19(2)3)17-12(15)18-10(7)20/h5-6,8,11,21-22H,4H2,1-3H3,(H2,15,17,18)/t6-,8-,11+,13+/m0/s1
PDB

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US Patent
n/an/an/an/a>3.06E+5n/an/an/an/a



Atea Pharmaceuticals, Inc.

US Patent


Assay Description
Test compounds were dissolved in DMSO and then prepared in eight half-log dilutions in MEM medium with 50 μg/mL gentamicin and 2% FBS (MA-104 ce...


US Patent US10202412 (2019)

More data for this
Ligand-Target Pair
Matrix M2-1


(Human respiratory syncytial virus A (strain A2))
BDBM347281
PNG
(US10202412, Compound U)
Show SMILES CC[C@]1(CO)O[C@H]([C@@H](F)[C@@H]1O)n1cnc2c(nc(N)nc12)N(C)C
Show InChI InChI=1S/C14H21FN6O3/c1-4-14(5-22)9(23)7(15)12(24-14)21-6-17-8-10(20(2)3)18-13(16)19-11(8)21/h6-7,9,12,22-23H,4-5H2,1-3H3,(H2,16,18,19)/t7-,9-,12+,14+/m0/s1
PDB

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n/an/an/an/a>2.94E+5n/an/an/an/a



Atea Pharmaceuticals, Inc.

US Patent


Assay Description
Test compounds were dissolved in DMSO and then prepared in eight half-log dilutions in MEM medium with 50 μg/mL gentamicin and 2% FBS (MA-104 ce...


US Patent US10202412 (2019)

More data for this
Ligand-Target Pair
Matrix M2-1


(Human respiratory syncytial virus A (strain A2))
BDBM347283
PNG
(US10202412, Compound W)
Show SMILES Nc1ccn([C@@H]2O[C@@](CO)(CCl)C(O)[C@H]2F)c(=O)n1
Show InChI InChI=1S/C10H13ClFN3O4/c11-3-10(4-16)7(17)6(12)8(19-10)15-2-1-5(13)14-9(15)18/h1-2,6-8,16-17H,3-4H2,(H2,13,14,18)/t6-,7?,8-,10-/m1/s1
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n/an/an/an/a 9.60E+3n/an/an/an/a



Atea Pharmaceuticals, Inc.

US Patent


Assay Description
Test compounds were dissolved in DMSO and then prepared in eight half-log dilutions in MEM medium with 50 μg/mL gentamicin and 2% FBS (MA-104 ce...


US Patent US10202412 (2019)

More data for this
Ligand-Target Pair
Matrix M2-1


(Human respiratory syncytial virus A (strain A2))
BDBM347287
PNG
(US10202412, Compound C)
Show SMILES CNc1nc(N)nc2n(cnc12)[C@@H]1O[C@](C)(CO)[C@@H](O)[C@H]1F
Show InChI InChI=1S/C12H17FN6O3/c1-12(3-20)7(21)5(13)10(22-12)19-4-16-6-8(15-2)17-11(14)18-9(6)19/h4-5,7,10,20-21H,3H2,1-2H3,(H3,14,15,17,18)/t5-,7+,10-,12-/m1/s1
PDB

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n/an/an/an/a>1.00E+5n/an/an/an/a



Atea Pharmaceuticals, Inc.

US Patent


Assay Description
Test compounds were dissolved in DMSO and then prepared in eight half-log dilutions in MEM medium with 50 μg/mL gentamicin and 2% FBS (MA-104 ce...


US Patent US10202412 (2019)

More data for this
Ligand-Target Pair
Matrix M2-1


(Human respiratory syncytial virus A (strain A2))
BDBM347277
PNG
(US10202412, Compound O)
Show SMILES CC[C@]1(CO)O[C@H]([C@H](F)[C@@H]1O)n1cnc2c(nc(N)nc12)N(C)C
Show InChI InChI=1S/C14H21FN6O3/c1-4-14(5-22)9(23)7(15)12(24-14)21-6-17-8-10(20(2)3)18-13(16)19-11(8)21/h6-7,9,12,22-23H,4-5H2,1-3H3,(H2,16,18,19)/t7-,9+,12-,14-/m1/s1
PDB

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US Patent
n/an/an/an/a>1.00E+5n/an/an/an/a



Atea Pharmaceuticals, Inc.

US Patent


Assay Description
Test compounds were dissolved in DMSO and then prepared in eight half-log dilutions in MEM medium with 50 μg/mL gentamicin and 2% FBS (MA-104 ce...


US Patent US10202412 (2019)

More data for this
Ligand-Target Pair
Matrix M2-1


(Human respiratory syncytial virus A (strain A2))
BDBM294977
PNG
(US10112911, Example 1.42)
Show SMILES CC1CN(CCN1\C(Nc1ccccc1C)=N/C#N)c1cnc2ccccc2n1
Show InChI InChI=1S/C22H23N7/c1-16-7-3-4-8-18(16)27-22(25-15-23)29-12-11-28(14-17(29)2)21-13-24-19-9-5-6-10-20(19)26-21/h3-10,13,17H,11-12,14H2,1-2H3,(H,25,27)
PDB

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n/an/an/an/a>1.00E+4n/an/an/an/a



ABBVIE INC.

US Patent


Assay Description
A cytopathetic effect (CPE) protection assay was performed to determine the ability of a compound to protect the cells from viral infection and thus ...


US Patent US10112911 (2018)

More data for this
Ligand-Target Pair