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Compile Data Set for Download or QSAR

Marvin 2D Structure

Wt: 454.9
BDBM247029
Wt: 421.5
BDBM247030
Wt: 438.5
BDBM247031
Wt: 358.4
BDBM247034

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

Found 16 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
Interleukin-17A


(Homo sapiens (human))
BDBM247029
PNG
(1-((1-(4-chlorophenylsulfonyl)piperidin-4-yl)methy...)
Show SMILES Clc1ccc(cc1)S(=O)(=O)N1CCC(Cn2ccc3cc(ccc23)-c2cn[nH]c2)CC1
Show InChI InChI=1S/C23H23ClN4O2S/c24-21-2-4-22(5-3-21)31(29,30)28-11-7-17(8-12-28)16-27-10-9-19-13-18(1-6-23(19)27)20-14-25-26-15-20/h1-6,9-10,13-15,17H,7-8,11-12,16H2,(H,25,26)
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n/an/a<1.00E+4n/an/an/an/an/an/a



INNOV17 LLC

US Patent


Assay Description
Peripheral blood mononuclear cells (PBMCs) were sourced from freshly prepared leukocyte enriched plasma (buffy coat) from healthy donors (New York Bl...


US Patent US9701663 (2017)

More data for this
Ligand-Target Pair
Interleukin-21


(Homo sapiens (human))
BDBM247034
PNG
(1-((1-(methylsulfonyl)piperidin-4-yl)methyl)-5-(1H...)
Show SMILES CS(=O)(=O)N1CCC(Cn2ccc3cc(ccc23)-c2cn[nH]c2)CC1
Show InChI InChI=1S/C18H22N4O2S/c1-25(23,24)22-8-4-14(5-9-22)13-21-7-6-16-10-15(2-3-18(16)21)17-11-19-20-12-17/h2-3,6-7,10-12,14H,4-5,8-9,13H2,1H3,(H,19,20)
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US Patent




US Patent US9701663 (2017)

More data for this
Ligand-Target Pair
Interleukin-22


(Homo sapiens (human))
BDBM247029
PNG
(1-((1-(4-chlorophenylsulfonyl)piperidin-4-yl)methy...)
Show SMILES Clc1ccc(cc1)S(=O)(=O)N1CCC(Cn2ccc3cc(ccc23)-c2cn[nH]c2)CC1
Show InChI InChI=1S/C23H23ClN4O2S/c24-21-2-4-22(5-3-21)31(29,30)28-11-7-17(8-12-28)16-27-10-9-19-13-18(1-6-23(19)27)20-14-25-26-15-20/h1-6,9-10,13-15,17H,7-8,11-12,16H2,(H,25,26)
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INNOV17 LLC

US Patent




US Patent US9701663 (2017)

More data for this
Ligand-Target Pair
Interleukin-21


(Homo sapiens (human))
BDBM247029
PNG
(1-((1-(4-chlorophenylsulfonyl)piperidin-4-yl)methy...)
Show SMILES Clc1ccc(cc1)S(=O)(=O)N1CCC(Cn2ccc3cc(ccc23)-c2cn[nH]c2)CC1
Show InChI InChI=1S/C23H23ClN4O2S/c24-21-2-4-22(5-3-21)31(29,30)28-11-7-17(8-12-28)16-27-10-9-19-13-18(1-6-23(19)27)20-14-25-26-15-20/h1-6,9-10,13-15,17H,7-8,11-12,16H2,(H,25,26)
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n/an/a<1.00E+4n/an/an/an/an/an/a



INNOV17 LLC

US Patent




US Patent US9701663 (2017)

More data for this
Ligand-Target Pair
Interleukin-17A


(Homo sapiens (human))
BDBM247030
PNG
(5-(1H-pyrazol-4-yl)-1-((1-(pyridin-3-ylsulfonyl)pi...)
Show SMILES O=S(=O)(N1CCC(Cn2ccc3cc(ccc23)-c2cn[nH]c2)CC1)c1cccnc1
Show InChI InChI=1S/C22H23N5O2S/c28-30(29,21-2-1-8-23-15-21)27-10-5-17(6-11-27)16-26-9-7-19-12-18(3-4-22(19)26)20-13-24-25-14-20/h1-4,7-9,12-15,17H,5-6,10-11,16H2,(H,24,25)
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INNOV17 LLC

US Patent


Assay Description
Peripheral blood mononuclear cells (PBMCs) were sourced from freshly prepared leukocyte enriched plasma (buffy coat) from healthy donors (New York Bl...


US Patent US9701663 (2017)

More data for this
Ligand-Target Pair
Interleukin-17F


(Homo sapiens (human))
BDBM247030
PNG
(5-(1H-pyrazol-4-yl)-1-((1-(pyridin-3-ylsulfonyl)pi...)
Show SMILES O=S(=O)(N1CCC(Cn2ccc3cc(ccc23)-c2cn[nH]c2)CC1)c1cccnc1
Show InChI InChI=1S/C22H23N5O2S/c28-30(29,21-2-1-8-23-15-21)27-10-5-17(6-11-27)16-26-9-7-19-12-18(3-4-22(19)26)20-13-24-25-14-20/h1-4,7-9,12-15,17H,5-6,10-11,16H2,(H,24,25)
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INNOV17 LLC

US Patent




US Patent US9701663 (2017)

More data for this
Ligand-Target Pair
Interleukin-22


(Homo sapiens (human))
BDBM247030
PNG
(5-(1H-pyrazol-4-yl)-1-((1-(pyridin-3-ylsulfonyl)pi...)
Show SMILES O=S(=O)(N1CCC(Cn2ccc3cc(ccc23)-c2cn[nH]c2)CC1)c1cccnc1
Show InChI InChI=1S/C22H23N5O2S/c28-30(29,21-2-1-8-23-15-21)27-10-5-17(6-11-27)16-26-9-7-19-12-18(3-4-22(19)26)20-13-24-25-14-20/h1-4,7-9,12-15,17H,5-6,10-11,16H2,(H,24,25)
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INNOV17 LLC

US Patent




US Patent US9701663 (2017)

More data for this
Ligand-Target Pair
Interleukin-21


(Homo sapiens (human))
BDBM247030
PNG
(5-(1H-pyrazol-4-yl)-1-((1-(pyridin-3-ylsulfonyl)pi...)
Show SMILES O=S(=O)(N1CCC(Cn2ccc3cc(ccc23)-c2cn[nH]c2)CC1)c1cccnc1
Show InChI InChI=1S/C22H23N5O2S/c28-30(29,21-2-1-8-23-15-21)27-10-5-17(6-11-27)16-26-9-7-19-12-18(3-4-22(19)26)20-13-24-25-14-20/h1-4,7-9,12-15,17H,5-6,10-11,16H2,(H,24,25)
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INNOV17 LLC

US Patent




US Patent US9701663 (2017)

More data for this
Ligand-Target Pair
Interleukin-17A


(Homo sapiens (human))
BDBM247031
PNG
(1-((1-(2-fluorophenylsulfonyl)piperidin-4-yl)methy...)
Show SMILES Fc1ccccc1S(=O)(=O)N1CCC(Cn2ccc3cc(ccc23)-c2cn[nH]c2)CC1
Show InChI InChI=1S/C23H23FN4O2S/c24-21-3-1-2-4-23(21)31(29,30)28-11-7-17(8-12-28)16-27-10-9-19-13-18(5-6-22(19)27)20-14-25-26-15-20/h1-6,9-10,13-15,17H,7-8,11-12,16H2,(H,25,26)
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INNOV17 LLC

US Patent


Assay Description
Peripheral blood mononuclear cells (PBMCs) were sourced from freshly prepared leukocyte enriched plasma (buffy coat) from healthy donors (New York Bl...


US Patent US9701663 (2017)

More data for this
Ligand-Target Pair
Interleukin-17F


(Homo sapiens (human))
BDBM247031
PNG
(1-((1-(2-fluorophenylsulfonyl)piperidin-4-yl)methy...)
Show SMILES Fc1ccccc1S(=O)(=O)N1CCC(Cn2ccc3cc(ccc23)-c2cn[nH]c2)CC1
Show InChI InChI=1S/C23H23FN4O2S/c24-21-3-1-2-4-23(21)31(29,30)28-11-7-17(8-12-28)16-27-10-9-19-13-18(5-6-22(19)27)20-14-25-26-15-20/h1-6,9-10,13-15,17H,7-8,11-12,16H2,(H,25,26)
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n/an/a<1.00E+4n/an/an/an/an/an/a



INNOV17 LLC

US Patent




US Patent US9701663 (2017)

More data for this
Ligand-Target Pair
Interleukin-22


(Homo sapiens (human))
BDBM247031
PNG
(1-((1-(2-fluorophenylsulfonyl)piperidin-4-yl)methy...)
Show SMILES Fc1ccccc1S(=O)(=O)N1CCC(Cn2ccc3cc(ccc23)-c2cn[nH]c2)CC1
Show InChI InChI=1S/C23H23FN4O2S/c24-21-3-1-2-4-23(21)31(29,30)28-11-7-17(8-12-28)16-27-10-9-19-13-18(5-6-22(19)27)20-14-25-26-15-20/h1-6,9-10,13-15,17H,7-8,11-12,16H2,(H,25,26)
PDB

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



INNOV17 LLC

US Patent




US Patent US9701663 (2017)

More data for this
Ligand-Target Pair
Interleukin-21


(Homo sapiens (human))
BDBM247031
PNG
(1-((1-(2-fluorophenylsulfonyl)piperidin-4-yl)methy...)
Show SMILES Fc1ccccc1S(=O)(=O)N1CCC(Cn2ccc3cc(ccc23)-c2cn[nH]c2)CC1
Show InChI InChI=1S/C23H23FN4O2S/c24-21-3-1-2-4-23(21)31(29,30)28-11-7-17(8-12-28)16-27-10-9-19-13-18(5-6-22(19)27)20-14-25-26-15-20/h1-6,9-10,13-15,17H,7-8,11-12,16H2,(H,25,26)
PDB

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INNOV17 LLC

US Patent




US Patent US9701663 (2017)

More data for this
Ligand-Target Pair
Interleukin-17A


(Homo sapiens (human))
BDBM247034
PNG
(1-((1-(methylsulfonyl)piperidin-4-yl)methyl)-5-(1H...)
Show SMILES CS(=O)(=O)N1CCC(Cn2ccc3cc(ccc23)-c2cn[nH]c2)CC1
Show InChI InChI=1S/C18H22N4O2S/c1-25(23,24)22-8-4-14(5-9-22)13-21-7-6-16-10-15(2-3-18(16)21)17-11-19-20-12-17/h2-3,6-7,10-12,14H,4-5,8-9,13H2,1H3,(H,19,20)
PDB

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INNOV17 LLC

US Patent


Assay Description
Peripheral blood mononuclear cells (PBMCs) were sourced from freshly prepared leukocyte enriched plasma (buffy coat) from healthy donors (New York Bl...


US Patent US9701663 (2017)

More data for this
Ligand-Target Pair
Interleukin-17F


(Homo sapiens (human))
BDBM247034
PNG
(1-((1-(methylsulfonyl)piperidin-4-yl)methyl)-5-(1H...)
Show SMILES CS(=O)(=O)N1CCC(Cn2ccc3cc(ccc23)-c2cn[nH]c2)CC1
Show InChI InChI=1S/C18H22N4O2S/c1-25(23,24)22-8-4-14(5-9-22)13-21-7-6-16-10-15(2-3-18(16)21)17-11-19-20-12-17/h2-3,6-7,10-12,14H,4-5,8-9,13H2,1H3,(H,19,20)
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INNOV17 LLC

US Patent




US Patent US9701663 (2017)

More data for this
Ligand-Target Pair
Interleukin-22


(Homo sapiens (human))
BDBM247034
PNG
(1-((1-(methylsulfonyl)piperidin-4-yl)methyl)-5-(1H...)
Show SMILES CS(=O)(=O)N1CCC(Cn2ccc3cc(ccc23)-c2cn[nH]c2)CC1
Show InChI InChI=1S/C18H22N4O2S/c1-25(23,24)22-8-4-14(5-9-22)13-21-7-6-16-10-15(2-3-18(16)21)17-11-19-20-12-17/h2-3,6-7,10-12,14H,4-5,8-9,13H2,1H3,(H,19,20)
PDB

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INNOV17 LLC

US Patent




US Patent US9701663 (2017)

More data for this
Ligand-Target Pair
Interleukin-17F


(Homo sapiens (human))
BDBM247029
PNG
(1-((1-(4-chlorophenylsulfonyl)piperidin-4-yl)methy...)
Show SMILES Clc1ccc(cc1)S(=O)(=O)N1CCC(Cn2ccc3cc(ccc23)-c2cn[nH]c2)CC1
Show InChI InChI=1S/C23H23ClN4O2S/c24-21-2-4-22(5-3-21)31(29,30)28-11-7-17(8-12-28)16-27-10-9-19-13-18(1-6-23(19)27)20-14-25-26-15-20/h1-6,9-10,13-15,17H,7-8,11-12,16H2,(H,25,26)
PDB

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



INNOV17 LLC

US Patent




US Patent US9701663 (2017)

More data for this
Ligand-Target Pair