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Patent code US9353113

Compile Data Set for Download or QSAR
Found 13 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
Autotaxin


(Homo sapiens (Human))
BDBM232961
PNG
(US9353113, 10(5))
Show SMILES C[C@@]1(CC[C@H](CC(=O)N2CCc3c(C2)n(Cc2cnc(s2)C(F)(F)F)c2ncccc32)CC1)C(O)=O
Show InChI InChI=1S/C25H27F3N4O3S/c1-24(23(34)35)7-4-15(5-8-24)11-20(33)31-10-6-17-18-3-2-9-29-21(18)32(19(17)14-31)13-16-12-30-22(36-16)25(26,27)28/h2-3,9,12,15H,4-8,10-11,13-14H2,1H3,(H,34,35)/t15-,24-
PDB

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UniChem
US Patent
n/an/a 3.80n/an/an/an/an/an/a



ONO PHARMACEUTICAL CO., LTD.

US Patent


Assay Description
10 μL of a test compound solution (10% dimethyl sulfoxide) at each concentration and 40 μL of a 5 μg/mL human ENPP2 solution (buffer A...


Citation and Details
More data for this
Ligand-Target Pair
Autotaxin


(Homo sapiens (Human))
BDBM232952
PNG
(US9353113, 3(50))
Show SMILES CC(C)(CCCC(=O)N1CCc2c(C1)n(Cc1cnc(s1)C(F)(F)F)c1ncccc21)C(O)=O
Show InChI InChI=1S/C23H25F3N4O3S/c1-22(2,21(32)33)8-3-6-18(31)29-10-7-15-16-5-4-9-27-19(16)30(17(15)13-29)12-14-11-28-20(34-14)23(24,25)26/h4-5,9,11H,3,6-8,10,12-13H2,1-2H3,(H,32,33)
PDB

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UniChem
US Patent
n/an/a 4.5n/an/an/an/an/an/a



ONO PHARMACEUTICAL CO., LTD.

US Patent


Assay Description
10 μL of a test compound solution (10% dimethyl sulfoxide) at each concentration and 40 μL of a 5 μg/mL human ENPP2 solution (buffer A...


Citation and Details
More data for this
Ligand-Target Pair
Autotaxin


(Homo sapiens (Human))
BDBM232957
PNG
(US9353113, 7(41))
Show SMILES C[C@H]1CN(CC(=O)N2CCc3c(C2)n(Cc2ccc(s2)C(F)(F)F)c2ncccc32)C[C@@H](C)N1CC(O)=O
Show InChI InChI=1S/C26H30F3N5O3S/c1-16-10-31(11-17(2)33(16)15-24(36)37)14-23(35)32-9-7-19-20-4-3-8-30-25(20)34(21(19)13-32)12-18-5-6-22(38-18)26(27,28)29/h3-6,8,16-17H,7,9-15H2,1-2H3,(H,36,37)/t16-,17+
PDB

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US Patent
n/an/a 4.90n/an/an/an/an/an/a



ONO PHARMACEUTICAL CO., LTD.

US Patent


Assay Description
10 μL of a test compound solution (10% dimethyl sulfoxide) at each concentration and 40 μL of a 5 μg/mL human ENPP2 solution (buffer A...


Citation and Details
More data for this
Ligand-Target Pair
Autotaxin


(Homo sapiens (Human))
BDBM232955
PNG
(US9353113, 6(65))
Show SMILES OC(=O)C12CCC(CC(=O)N3CCc4c(C3)n(Cc3cnc(s3)C(F)(F)F)c3ncccc43)(CC1)C2
Show InChI InChI=1S/C25H25F3N4O3S/c26-25(27,28)21-30-11-15(36-21)12-32-18-13-31(9-3-16(18)17-2-1-8-29-20(17)32)19(33)10-23-4-6-24(14-23,7-5-23)22(34)35/h1-2,8,11H,3-7,9-10,12-14H2,(H,34,35)
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US Patent
n/an/a 5.10n/an/an/an/an/an/a



ONO PHARMACEUTICAL CO., LTD.

US Patent


Assay Description
10 μL of a test compound solution (10% dimethyl sulfoxide) at each concentration and 40 μL of a 5 μg/mL human ENPP2 solution (buffer A...


Citation and Details
More data for this
Ligand-Target Pair
Autotaxin


(Homo sapiens (Human))
BDBM232962
PNG
(US9353113, 11(12))
Show SMILES COc1cc(CC(=O)N2CCc3c(C2)n(Cc2ccc(OC(F)(F)F)cc2)c2ncccc32)ccc1C(O)=O
Show InChI InChI=1S/C28H24F3N3O5/c1-38-24-13-18(6-9-22(24)27(36)37)14-25(35)33-12-10-20-21-3-2-11-32-26(21)34(23(20)16-33)15-17-4-7-19(8-5-17)39-28(29,30)31/h2-9,11,13H,10,12,14-16H2,1H3,(H,36,37)
PDB

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US Patent
n/an/a 5.40n/an/an/an/an/an/a



ONO PHARMACEUTICAL CO., LTD.

US Patent


Assay Description
10 μL of a test compound solution (10% dimethyl sulfoxide) at each concentration and 40 μL of a 5 μg/mL human ENPP2 solution (buffer A...


Citation and Details
More data for this
Ligand-Target Pair
Autotaxin


(Homo sapiens (Human))
BDBM232954
PNG
(US9353113, 6(63))
Show SMILES Cc1nc(sc1Cn1c2CN(CCc2c2cccnc12)C(=O)C[C@H]1CC[C@@](C)(C(O)=O)C1(C)C)C(F)(F)F
Show InChI InChI=1S/C27H31F3N4O3S/c1-15-20(38-23(32-15)27(28,29)30)14-34-19-13-33(11-8-17(19)18-6-5-10-31-22(18)34)21(35)12-16-7-9-26(4,24(36)37)25(16,2)3/h5-6,10,16H,7-9,11-14H2,1-4H3,(H,36,37)/t16-,26+/m1/s1
PDB

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US Patent
n/an/a 8n/an/an/an/an/an/a



ONO PHARMACEUTICAL CO., LTD.

US Patent


Assay Description
10 μL of a test compound solution (10% dimethyl sulfoxide) at each concentration and 40 μL of a 5 μg/mL human ENPP2 solution (buffer A...


Citation and Details
More data for this
Ligand-Target Pair
Autotaxin


(Homo sapiens (Human))
BDBM232963
PNG
(US9353113, 11(24))
Show SMILES COc1cc(CC(=O)N2CCc3c(C2)n(Cc2sc(nc2C)C(F)(F)F)c2ncccc32)cc(OC)c1C(O)=O
Show InChI InChI=1S/C27H25F3N4O5S/c1-14-21(40-26(32-14)27(28,29)30)13-34-18-12-33(8-6-16(18)17-5-4-7-31-24(17)34)22(35)11-15-9-19(38-2)23(25(36)37)20(10-15)39-3/h4-5,7,9-10H,6,8,11-13H2,1-3H3,(H,36,37)
PDB

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US Patent
n/an/a 8.40n/an/an/an/an/an/a



ONO PHARMACEUTICAL CO., LTD.

US Patent


Assay Description
10 μL of a test compound solution (10% dimethyl sulfoxide) at each concentration and 40 μL of a 5 μg/mL human ENPP2 solution (buffer A...


Citation and Details
More data for this
Ligand-Target Pair
Autotaxin


(Homo sapiens (Human))
BDBM232953
PNG
(US9353113, 6(53))
Show SMILES CC1(C)[C@@H](CC(=O)N2CCc3c(C2)n(Cc2ccc(cc2)C(F)(F)F)c2ncccc32)CC[C@@]1(C)C(O)=O
Show InChI InChI=1S/C29H32F3N3O3/c1-27(2)20(10-12-28(27,3)26(37)38)15-24(36)34-14-11-21-22-5-4-13-33-25(22)35(23(21)17-34)16-18-6-8-19(9-7-18)29(30,31)32/h4-9,13,20H,10-12,14-17H2,1-3H3,(H,37,38)/t20-,28+/m1/s1
PDB

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n/an/a 10n/an/an/an/an/an/a



ONO PHARMACEUTICAL CO., LTD.

US Patent


Assay Description
10 μL of a test compound solution (10% dimethyl sulfoxide) at each concentration and 40 μL of a 5 μg/mL human ENPP2 solution (buffer A...


Citation and Details
More data for this
Ligand-Target Pair
Autotaxin


(Homo sapiens (Human))
BDBM232959
PNG
(US9353113, 9(1))
Show SMILES OC(=O)C1(CCCC(=O)N2CCc3c(C2)n(Cc2ccc(s2)C(F)(F)F)c2ncccc32)CC1
Show InChI InChI=1S/C24H24F3N3O3S/c25-24(26,27)19-6-5-15(34-19)13-30-18-14-29(12-7-16(18)17-3-2-11-28-21(17)30)20(31)4-1-8-23(9-10-23)22(32)33/h2-3,5-6,11H,1,4,7-10,12-14H2,(H,32,33)
PDB

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US Patent
n/an/a 12n/an/an/an/an/an/a



ONO PHARMACEUTICAL CO., LTD.

US Patent


Assay Description
10 μL of a test compound solution (10% dimethyl sulfoxide) at each concentration and 40 μL of a 5 μg/mL human ENPP2 solution (buffer A...


Citation and Details
More data for this
Ligand-Target Pair
Autotaxin


(Homo sapiens (Human))
BDBM232964
PNG
(US9353113, Ref. Ex. 2)
Show SMILES OC(=O)[C@H]1CC[C@H](CC(=O)N2CCc3c(C2)n(Cc2ccc(F)cc2F)c2ncccc32)CC1
Show InChI InChI=1S/C26H27F2N3O3/c27-19-8-7-18(22(28)13-19)14-31-23-15-30(11-9-20(23)21-2-1-10-29-25(21)31)24(32)12-16-3-5-17(6-4-16)26(33)34/h1-2,7-8,10,13,16-17H,3-6,9,11-12,14-15H2,(H,33,34)/t16-,17-
PDB

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US Patent
n/an/a 14n/an/an/an/an/an/a



ONO PHARMACEUTICAL CO., LTD.

US Patent


Assay Description
10 μL of a test compound solution (10% dimethyl sulfoxide) at each concentration and 40 μL of a 5 μg/mL human ENPP2 solution (buffer A...


Citation and Details
More data for this
Ligand-Target Pair
Autotaxin


(Homo sapiens (Human))
BDBM232958
PNG
(US9353113, 7(45))
Show SMILES OC(=O)C1=CCN(CC(=O)N2CCc3c(C2)n(Cc2ccc(s2)C(F)(F)F)c2ncccc32)CC1
Show InChI InChI=1S/C24H23F3N4O3S/c25-24(26,27)20-4-3-16(35-20)12-31-19-13-30(11-7-17(19)18-2-1-8-28-22(18)31)21(32)14-29-9-5-15(6-10-29)23(33)34/h1-5,8H,6-7,9-14H2,(H,33,34)
PDB

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US Patent
n/an/a 16n/an/an/an/an/an/a



ONO PHARMACEUTICAL CO., LTD.

US Patent


Assay Description
10 μL of a test compound solution (10% dimethyl sulfoxide) at each concentration and 40 μL of a 5 μg/mL human ENPP2 solution (buffer A...


Citation and Details
More data for this
Ligand-Target Pair
Autotaxin


(Homo sapiens (Human))
BDBM232960
PNG
(US9353113, 10(2))
Show SMILES C[C@@]1(CC[C@H](CC(=O)N2CCc3c(C2)n(Cc2ccc(s2)C(F)(F)F)c2ncccc32)CC1)C(O)=O
Show InChI InChI=1S/C26H28F3N3O3S/c1-25(24(34)35)9-6-16(7-10-25)13-22(33)31-12-8-18-19-3-2-11-30-23(19)32(20(18)15-31)14-17-4-5-21(36-17)26(27,28)29/h2-5,11,16H,6-10,12-15H2,1H3,(H,34,35)/t16-,25-
PDB

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



ONO PHARMACEUTICAL CO., LTD.

US Patent


Assay Description
10 μL of a test compound solution (10% dimethyl sulfoxide) at each concentration and 40 μL of a 5 μg/mL human ENPP2 solution (buffer A...


Citation and Details
More data for this
Ligand-Target Pair
Autotaxin


(Homo sapiens (Human))
BDBM232956
PNG
(US9353113, 7(3))
Show SMILES OC(=O)C1CCN(CC(=O)N2CCc3c(C2)n(Cc2ccc(OC(F)(F)F)cc2)c2ncccc32)CC1
Show InChI InChI=1S/C26H27F3N4O4/c27-26(28,29)37-19-5-3-17(4-6-19)14-33-22-15-32(13-9-20(22)21-2-1-10-30-24(21)33)23(34)16-31-11-7-18(8-12-31)25(35)36/h1-6,10,18H,7-9,11-16H2,(H,35,36)
PDB

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US Patent
n/an/a 28n/an/an/an/an/an/a



ONO PHARMACEUTICAL CO., LTD.

US Patent


Assay Description
10 μL of a test compound solution (10% dimethyl sulfoxide) at each concentration and 40 μL of a 5 μg/mL human ENPP2 solution (buffer A...


Citation and Details
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%