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Patent code US9908872

Compile Data Set for Download or QSAR
Found 19 hits of Enzyme Inhibition Constant Data   
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
Nuclear receptor subfamily 2 group C member 2


(Homo sapiens (Human))		BDBM375312
PNG
(US9908872, Compound (I-9))
Show SMILES CCN1CCN(Cc2ccc(cc2C(F)(F)F)C(=O)Nc2ccc(C)c(NC(=O)c3cncc(c3)-c3cnn(C)c3)c2)CC1
Show InChI InChI=1S/C32H34F3N7O2/c1-4-41-9-11-42(12-10-41)20-23-7-6-22(14-28(23)32(33,34)35)30(43)38-27-8-5-21(2)29(15-27)39-31(44)25-13-24(16-36-17-25)26-18-37-40(3)19-26/h5-8,13-19H,4,9-12,20H2,1-3H3,(H,38,43)(H,39,44)
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n/an/a 2.43n/an/an/an/an/an/a



Dana-Farber Cancer Institute Inc

US Patent


Assay Description
The in vitro activity of the compounds described herein in inhibiting TAK1, HCK, and other kinases were obtained using an Invitrogen Select Screening...

US Patent US9908872 (2018)


BindingDB Entry DOI: 10.7270/Q2668GH3
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 2 group C member 2


(Homo sapiens (Human))		BDBM375310
PNG
(US9908872, Compound (I-8))
Show SMILES CCN1CCN(Cc2ccc(cc2C(F)(F)F)C(=O)Nc2ccc(C)c(NC(=O)c3cncc(c3)-c3cnoc3)c2)CC1
Show InChI InChI=1S/C31H31F3N6O3/c1-3-39-8-10-40(11-9-39)18-22-6-5-21(13-27(22)31(32,33)34)29(41)37-26-7-4-20(2)28(14-26)38-30(42)24-12-23(15-35-16-24)25-17-36-43-19-25/h4-7,12-17,19H,3,8-11,18H2,1-2H3,(H,37,41)(H,38,42)
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n/an/a 5.33n/an/an/an/an/an/a



Dana-Farber Cancer Institute Inc

US Patent


Assay Description
The in vitro activity of the compounds described herein in inhibiting TAK1, HCK, and other kinases were obtained using an Invitrogen Select Screening...

US Patent US9908872 (2018)


BindingDB Entry DOI: 10.7270/Q2668GH3
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 2 group C member 2


(Homo sapiens (Human))		BDBM375276
PNG
(US9908872, Compound (I-1))
Show SMILES CCN1CCN(Cc2ccc(cc2C(F)(F)F)C(=O)Nc2ccc(C)c(NC(=O)c3cncc(c3)-c3cccs3)c2)CC1
Show InChI InChI=1S/C32H32F3N5O2S/c1-3-39-10-12-40(13-11-39)20-23-8-7-22(16-27(23)32(33,34)35)30(41)37-26-9-6-21(2)28(17-26)38-31(42)25-15-24(18-36-19-25)29-5-4-14-43-29/h4-9,14-19H,3,10-13,20H2,1-2H3,(H,37,41)(H,38,42)
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n/an/a 7.40n/an/an/an/an/an/a



Dana-Farber Cancer Institute Inc

US Patent


Assay Description
The in vitro activity of the compounds described herein in inhibiting TAK1, HCK, and other kinases were obtained using an Invitrogen Select Screening...

US Patent US9908872 (2018)


BindingDB Entry DOI: 10.7270/Q2668GH3
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 2 group C member 2


(Homo sapiens (Human))		BDBM375281
PNG
(US9908872, Compound (I-4))
Show SMILES CN1CCN(CC1)c1cc(NC(=O)c2ccc(C)c(NC(=O)c3cncc(c3)-c3cccs3)c2)cc(c1)C(F)(F)F
Show InChI InChI=1S/C30H28F3N5O2S/c1-19-5-6-20(13-26(19)36-29(40)22-12-21(17-34-18-22)27-4-3-11-41-27)28(39)35-24-14-23(30(31,32)33)15-25(16-24)38-9-7-37(2)8-10-38/h3-6,11-18H,7-10H2,1-2H3,(H,35,39)(H,36,40)
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n/an/a 22.8n/an/an/an/an/an/a



Dana-Farber Cancer Institute Inc

US Patent


Assay Description
The in vitro activity of the compounds described herein in inhibiting TAK1, HCK, and other kinases were obtained using an Invitrogen Select Screening...

US Patent US9908872 (2018)


BindingDB Entry DOI: 10.7270/Q2668GH3
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM375276
PNG
(US9908872, Compound (I-1))
Show SMILES CCN1CCN(Cc2ccc(cc2C(F)(F)F)C(=O)Nc2ccc(C)c(NC(=O)c3cncc(c3)-c3cccs3)c2)CC1
Show InChI InChI=1S/C32H32F3N5O2S/c1-3-39-10-12-40(13-11-39)20-23-8-7-22(16-27(23)32(33,34)35)30(41)37-26-9-6-21(2)28(17-26)38-31(42)25-15-24(18-36-19-25)29-5-4-14-43-29/h4-9,14-19H,3,10-13,20H2,1-2H3,(H,37,41)(H,38,42)
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n/an/a 22.9n/an/an/an/an/an/a



Dana-Farber Cancer Institute Inc

US Patent


Assay Description
The in vitro activity of the compounds described herein in inhibiting TAK1, HCK, and other kinases were obtained using an Invitrogen Select Screening...

US Patent US9908872 (2018)


BindingDB Entry DOI: 10.7270/Q2668GH3
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM375312
PNG
(US9908872, Compound (I-9))
Show SMILES CCN1CCN(Cc2ccc(cc2C(F)(F)F)C(=O)Nc2ccc(C)c(NC(=O)c3cncc(c3)-c3cnn(C)c3)c2)CC1
Show InChI InChI=1S/C32H34F3N7O2/c1-4-41-9-11-42(12-10-41)20-23-7-6-22(14-28(23)32(33,34)35)30(43)38-27-8-5-21(2)29(15-27)39-31(44)25-13-24(16-36-17-25)26-18-37-40(3)19-26/h5-8,13-19H,4,9-12,20H2,1-3H3,(H,38,43)(H,39,44)
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n/an/a 25.3n/an/an/an/an/an/a



Dana-Farber Cancer Institute Inc

US Patent


Assay Description
The in vitro activity of the compounds described herein in inhibiting TAK1, HCK, and other kinases were obtained using an Invitrogen Select Screening...

US Patent US9908872 (2018)


BindingDB Entry DOI: 10.7270/Q2668GH3
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 2 group C member 2


(Homo sapiens (Human))		BDBM375307
PNG
(US9908872, Compound (I-6))
Show SMILES Cc1ccc(cc1NC(=O)c1cncc(c1)-c1cccs1)C(=O)Nc1cccc(c1)C(C)(C)C#N
Show InChI InChI=1S/C28H24N4O2S/c1-18-9-10-19(26(33)31-23-7-4-6-22(14-23)28(2,3)17-29)13-24(18)32-27(34)21-12-20(15-30-16-21)25-8-5-11-35-25/h4-16H,1-3H3,(H,31,33)(H,32,34)
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n/an/a 29.9n/an/an/an/an/an/a



Dana-Farber Cancer Institute Inc

US Patent


Assay Description
The in vitro activity of the compounds described herein in inhibiting TAK1, HCK, and other kinases were obtained using an Invitrogen Select Screening...

US Patent US9908872 (2018)


BindingDB Entry DOI: 10.7270/Q2668GH3
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 2 group C member 2


(Homo sapiens (Human))		BDBM375308
PNG
(US9908872, Compound (I-7))
Show SMILES Cc1ccc(cc1NC(=O)c1cncc(c1)-c1cccs1)C(=O)Nc1cc(cc(c1)N1CCOCC1)N1CCOCC1
Show InChI InChI=1S/C32H33N5O4S/c1-22-4-5-23(16-29(22)35-32(39)25-15-24(20-33-21-25)30-3-2-14-42-30)31(38)34-26-17-27(36-6-10-40-11-7-36)19-28(18-26)37-8-12-41-13-9-37/h2-5,14-21H,6-13H2,1H3,(H,34,38)(H,35,39)
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n/an/a 56.5n/an/an/an/an/an/a



Dana-Farber Cancer Institute Inc

US Patent


Assay Description
The in vitro activity of the compounds described herein in inhibiting TAK1, HCK, and other kinases were obtained using an Invitrogen Select Screening...

US Patent US9908872 (2018)


BindingDB Entry DOI: 10.7270/Q2668GH3
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 2 group C member 2


(Homo sapiens (Human))		BDBM375280
PNG
(US9908872, Compound (I-3))
Show SMILES Cc1cn(cn1)-c1cc(NC(=O)c2ccc(C)c(NC(=O)c3cncc(c3)-c3cccs3)c2)cc(c1)C(F)(F)F
Show InChI InChI=1S/C29H22F3N5O2S/c1-17-5-6-19(9-25(17)36-28(39)21-8-20(13-33-14-21)26-4-3-7-40-26)27(38)35-23-10-22(29(30,31)32)11-24(12-23)37-15-18(2)34-16-37/h3-16H,1-2H3,(H,35,38)(H,36,39)
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n/an/a 62.2n/an/an/an/an/an/a



Dana-Farber Cancer Institute Inc

US Patent


Assay Description
The in vitro activity of the compounds described herein in inhibiting TAK1, HCK, and other kinases were obtained using an Invitrogen Select Screening...

US Patent US9908872 (2018)


BindingDB Entry DOI: 10.7270/Q2668GH3
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM375310
PNG
(US9908872, Compound (I-8))
Show SMILES CCN1CCN(Cc2ccc(cc2C(F)(F)F)C(=O)Nc2ccc(C)c(NC(=O)c3cncc(c3)-c3cnoc3)c2)CC1
Show InChI InChI=1S/C31H31F3N6O3/c1-3-39-8-10-40(11-9-39)18-22-6-5-21(13-27(22)31(32,33)34)29(41)37-26-7-4-20(2)28(14-26)38-30(42)24-12-23(15-35-16-24)25-17-36-43-19-25/h4-7,12-17,19H,3,8-11,18H2,1-2H3,(H,37,41)(H,38,42)
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n/an/a 69.7n/an/an/an/an/an/a



Dana-Farber Cancer Institute Inc

US Patent


Assay Description
The in vitro activity of the compounds described herein in inhibiting TAK1, HCK, and other kinases were obtained using an Invitrogen Select Screening...

US Patent US9908872 (2018)


BindingDB Entry DOI: 10.7270/Q2668GH3
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 2 group C member 2


(Homo sapiens (Human))		BDBM375299
PNG
(US9908872, Compound (I-5))
Show SMILES CCN1CCN(CC1)c1ccc(NC(=O)c2ccc(C)c(NC(=O)c3cncc(c3)-c3cccs3)c2)cc1C(F)(F)F
Show InChI InChI=1S/C31H30F3N5O2S/c1-3-38-10-12-39(13-11-38)27-9-8-24(17-25(27)31(32,33)34)36-29(40)21-7-6-20(2)26(16-21)37-30(41)23-15-22(18-35-19-23)28-5-4-14-42-28/h4-9,14-19H,3,10-13H2,1-2H3,(H,36,40)(H,37,41)
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Dana-Farber Cancer Institute Inc

US Patent


Assay Description
The in vitro activity of the compounds described herein in inhibiting TAK1, HCK, and other kinases were obtained using an Invitrogen Select Screening...

US Patent US9908872 (2018)


BindingDB Entry DOI: 10.7270/Q2668GH3
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM375280
PNG
(US9908872, Compound (I-3))
Show SMILES Cc1cn(cn1)-c1cc(NC(=O)c2ccc(C)c(NC(=O)c3cncc(c3)-c3cccs3)c2)cc(c1)C(F)(F)F
Show InChI InChI=1S/C29H22F3N5O2S/c1-17-5-6-19(9-25(17)36-28(39)21-8-20(13-33-14-21)26-4-3-7-40-26)27(38)35-23-10-22(29(30,31)32)11-24(12-23)37-15-18(2)34-16-37/h3-16H,1-2H3,(H,35,38)(H,36,39)
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n/an/a 196n/an/an/an/an/an/a



Dana-Farber Cancer Institute Inc

US Patent


Assay Description
The in vitro activity of the compounds described herein in inhibiting TAK1, HCK, and other kinases were obtained using an Invitrogen Select Screening...

US Patent US9908872 (2018)


BindingDB Entry DOI: 10.7270/Q2668GH3
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM375281
PNG
(US9908872, Compound (I-4))
Show SMILES CN1CCN(CC1)c1cc(NC(=O)c2ccc(C)c(NC(=O)c3cncc(c3)-c3cccs3)c2)cc(c1)C(F)(F)F
Show InChI InChI=1S/C30H28F3N5O2S/c1-19-5-6-20(13-26(19)36-29(40)22-12-21(17-34-18-22)27-4-3-11-41-27)28(39)35-24-14-23(30(31,32)33)15-25(16-24)38-9-7-37(2)8-10-38/h3-6,11-18H,7-10H2,1-2H3,(H,35,39)(H,36,40)
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n/an/a 459n/an/an/an/an/an/a



Dana-Farber Cancer Institute Inc

US Patent


Assay Description
The in vitro activity of the compounds described herein in inhibiting TAK1, HCK, and other kinases were obtained using an Invitrogen Select Screening...

US Patent US9908872 (2018)


BindingDB Entry DOI: 10.7270/Q2668GH3
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM375307
PNG
(US9908872, Compound (I-6))
Show SMILES Cc1ccc(cc1NC(=O)c1cncc(c1)-c1cccs1)C(=O)Nc1cccc(c1)C(C)(C)C#N
Show InChI InChI=1S/C28H24N4O2S/c1-18-9-10-19(26(33)31-23-7-4-6-22(14-23)28(2,3)17-29)13-24(18)32-27(34)21-12-20(15-30-16-21)25-8-5-11-35-25/h4-16H,1-3H3,(H,31,33)(H,32,34)
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n/an/a 1.15E+3n/an/an/an/an/an/a



Dana-Farber Cancer Institute Inc

US Patent


Assay Description
The in vitro activity of the compounds described herein in inhibiting TAK1, HCK, and other kinases were obtained using an Invitrogen Select Screening...

US Patent US9908872 (2018)


BindingDB Entry DOI: 10.7270/Q2668GH3
More data for this
Ligand-Target Pair
Glucokinase/Glucokinase regulatory protein


(Homo sapiens (Human))		BDBM375307
PNG
(US9908872, Compound (I-6))
Show SMILES Cc1ccc(cc1NC(=O)c1cncc(c1)-c1cccs1)C(=O)Nc1cccc(c1)C(C)(C)C#N
Show InChI InChI=1S/C28H24N4O2S/c1-18-9-10-19(26(33)31-23-7-4-6-22(14-23)28(2,3)17-29)13-24(18)32-27(34)21-12-20(15-30-16-21)25-8-5-11-35-25/h4-16H,1-3H3,(H,31,33)(H,32,34)
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n/an/a>3.33E+3n/an/an/an/an/an/a



Dana-Farber Cancer Institute Inc

US Patent


Assay Description
The in vitro activity of the compounds described herein in inhibiting TAK1, HCK, and other kinases were obtained using an Invitrogen Select Screening...

US Patent US9908872 (2018)


BindingDB Entry DOI: 10.7270/Q2668GH3
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM375308
PNG
(US9908872, Compound (I-7))
Show SMILES Cc1ccc(cc1NC(=O)c1cncc(c1)-c1cccs1)C(=O)Nc1cc(cc(c1)N1CCOCC1)N1CCOCC1
Show InChI InChI=1S/C32H33N5O4S/c1-22-4-5-23(16-29(22)35-32(39)25-15-24(20-33-21-25)30-3-2-14-42-30)31(38)34-26-17-27(36-6-10-40-11-7-36)19-28(18-26)37-8-12-41-13-9-37/h2-5,14-21H,6-13H2,1H3,(H,34,38)(H,35,39)
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n/an/a 3.42E+3n/an/an/an/an/an/a



Dana-Farber Cancer Institute Inc

US Patent


Assay Description
The in vitro activity of the compounds described herein in inhibiting TAK1, HCK, and other kinases were obtained using an Invitrogen Select Screening...

US Patent US9908872 (2018)


BindingDB Entry DOI: 10.7270/Q2668GH3
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM375299
PNG
(US9908872, Compound (I-5))
Show SMILES CCN1CCN(CC1)c1ccc(NC(=O)c2ccc(C)c(NC(=O)c3cncc(c3)-c3cccs3)c2)cc1C(F)(F)F
Show InChI InChI=1S/C31H30F3N5O2S/c1-3-38-10-12-39(13-11-38)27-9-8-24(17-25(27)31(32,33)34)36-29(40)21-7-6-20(2)26(16-21)37-30(41)23-15-22(18-35-19-23)28-5-4-14-42-28/h4-9,14-19H,3,10-13H2,1-2H3,(H,36,40)(H,37,41)
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n/an/a 3.91E+3n/an/an/an/an/an/a



Dana-Farber Cancer Institute Inc

US Patent


Assay Description
The in vitro activity of the compounds described herein in inhibiting TAK1, HCK, and other kinases were obtained using an Invitrogen Select Screening...

US Patent US9908872 (2018)


BindingDB Entry DOI: 10.7270/Q2668GH3
More data for this
Ligand-Target Pair
Glucokinase/Glucokinase regulatory protein


(Homo sapiens (Human))		BDBM375276
PNG
(US9908872, Compound (I-1))
Show SMILES CCN1CCN(Cc2ccc(cc2C(F)(F)F)C(=O)Nc2ccc(C)c(NC(=O)c3cncc(c3)-c3cccs3)c2)CC1
Show InChI InChI=1S/C32H32F3N5O2S/c1-3-39-10-12-40(13-11-39)20-23-8-7-22(16-27(23)32(33,34)35)30(41)37-26-9-6-21(2)28(17-26)38-31(42)25-15-24(18-36-19-25)29-5-4-14-43-29/h4-9,14-19H,3,10-13,20H2,1-2H3,(H,37,41)(H,38,42)
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US Patent
n/an/a 8.21E+3n/an/an/an/an/an/a



Dana-Farber Cancer Institute Inc

US Patent


Assay Description
The in vitro activity of the compounds described herein in inhibiting TAK1, HCK, and other kinases were obtained using an Invitrogen Select Screening...

US Patent US9908872 (2018)


BindingDB Entry DOI: 10.7270/Q2668GH3
More data for this
Ligand-Target Pair
Glucokinase/Glucokinase regulatory protein


(Homo sapiens (Human))		BDBM375299
PNG
(US9908872, Compound (I-5))
Show SMILES CCN1CCN(CC1)c1ccc(NC(=O)c2ccc(C)c(NC(=O)c3cncc(c3)-c3cccs3)c2)cc1C(F)(F)F
Show InChI InChI=1S/C31H30F3N5O2S/c1-3-38-10-12-39(13-11-38)27-9-8-24(17-25(27)31(32,33)34)36-29(40)21-7-6-20(2)26(16-21)37-30(41)23-15-22(18-35-19-23)28-5-4-14-42-28/h4-9,14-19H,3,10-13H2,1-2H3,(H,36,40)(H,37,41)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
DrugBank
antibodypedia
GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a>1.00E+4n/an/an/an/an/an/a



Dana-Farber Cancer Institute Inc

US Patent


Assay Description
The in vitro activity of the compounds described herein in inhibiting TAK1, HCK, and other kinases were obtained using an Invitrogen Select Screening...

US Patent US9908872 (2018)


BindingDB Entry DOI: 10.7270/Q2668GH3
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%