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Patent code US9598423

Compile Data Set for Download or QSAR

Found 827 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
Casein kinase I delta


(Homo sapiens (Human))
BDBM302450
PNG
(2-(3-Fluorophenyl)-N5- (4-fluorophenyl)-6,7- dihyd...)
Show SMILES NC(=O)c1c2CN(CCn2nc1-c1cccc(F)c1)C(=O)Nc1ccc(F)cc1
Show InChI InChI=1S/C20H17F2N5O2/c21-13-4-6-15(7-5-13)24-20(29)26-8-9-27-16(11-26)17(19(23)28)18(25-27)12-2-1-3-14(22)10-12/h1-7,10H,8-9,11H2,(H2,23,28)(H,24,29)
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Bristol-Myers Squibb Company

US Patent


Assay Description
The kinase assay was performed in V-bottom 384-well plates. The final assay volume was 30 μl prepared from 15 μl additions of enzyme, subst...


US Patent US9598423 (2017)

More data for this
Ligand-Target Pair
Casein kinase I epsilon


(Homo sapiens (Human))
BDBM302455
PNG
(2-(3-Fluorophenyl)-N5- (4-(trifluoromethyl) phenyl...)
Show SMILES NC(=O)c1c2CN(CCn2nc1-c1cccc(F)c1)C(=O)Nc1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C21H17F4N5O2/c22-14-3-1-2-12(10-14)18-17(19(26)31)16-11-29(8-9-30(16)28-18)20(32)27-15-6-4-13(5-7-15)21(23,24)25/h1-7,10H,8-9,11H2,(H2,26,31)(H,27,32)
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Bristol-Myers Squibb Company

US Patent


Assay Description
The kinase assay was performed in V-bottom 384-well plates. The final assay volume was 30 μl prepared from 15 μl additions of enzyme, subst...


US Patent US9598423 (2017)

More data for this
Ligand-Target Pair
Casein kinase I delta


(Homo sapiens (Human))
BDBM302456
PNG
(N5-(Adamantan-1-yl)-2- (3-fluorophenyl)-6,7- dihyd...)
Show SMILES NC(=O)c1c2CN(CCn2nc1-c1cccc(F)c1)C(=O)NC12CC3CC(CC(C3)C1)C2
Show InChI InChI=1S/C24H28FN5O2/c25-18-3-1-2-17(9-18)21-20(22(26)31)19-13-29(4-5-30(19)28-21)23(32)27-24-10-14-6-15(11-24)8-16(7-14)12-24/h1-3,9,14-16H,4-8,10-13H2,(H2,26,31)(H,27,32)
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Bristol-Myers Squibb Company

US Patent


Assay Description
The kinase assay was performed in V-bottom 384-well plates. The final assay volume was 30 μl prepared from 15 μl additions of enzyme, subst...


US Patent US9598423 (2017)

More data for this
Ligand-Target Pair
Casein kinase I delta


(Homo sapiens (Human))
BDBM302465
PNG
(N5-(3,5-Difluorophenyl)- 2-(3-fluorophenyl)-6,7- d...)
Show SMILES NC(=O)c1c2CN(CCn2nc1-c1cccc(F)c1)C(=O)Nc1cc(F)cc(F)c1
Show InChI InChI=1S/C20H16F3N5O2/c21-12-3-1-2-11(6-12)18-17(19(24)29)16-10-27(4-5-28(16)26-18)20(30)25-15-8-13(22)7-14(23)9-15/h1-3,6-9H,4-5,10H2,(H2,24,29)(H,25,30)
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Bristol-Myers Squibb Company

US Patent


Assay Description
The kinase assay was performed in V-bottom 384-well plates. The final assay volume was 30 μl prepared from 15 μl additions of enzyme, subst...


US Patent US9598423 (2017)

More data for this
Ligand-Target Pair
Casein kinase I epsilon


(Homo sapiens (Human))
BDBM302813
PNG
(N5-(4-(1H-Imidazol-1- yl)phenyl)-2-(3- chloropheny...)
Show SMILES NC(=O)c1c2CN(CCn2nc1-c1cccc(Cl)c1)C(=O)Nc1ccc(cc1)-n1ccnc1
Show InChI InChI=1S/C23H20ClN7O2/c24-16-3-1-2-15(12-16)21-20(22(25)32)19-13-29(10-11-31(19)28-21)23(33)27-17-4-6-18(7-5-17)30-9-8-26-14-30/h1-9,12,14H,10-11,13H2,(H2,25,32)(H,27,33)
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US Patent


Assay Description
The kinase assay was performed in V-bottom 384-well plates. The final assay volume was 30 μl prepared from 15 μl additions of enzyme, subst...


US Patent US9598423 (2017)

More data for this
Ligand-Target Pair
Casein kinase I delta


(Homo sapiens (Human))
BDBM302815
PNG
(2-(3-Chlorophenyl)-N5- (1,1-dioxidobenzo[b] thioph...)
Show SMILES NC(=O)c1c2CN(CCn2nc1-c1cccc(Cl)c1)C(=O)Nc1ccc2C=CS(=O)(=O)c2c1
Show InChI InChI=1S/C22H18ClN5O4S/c23-15-3-1-2-14(10-15)20-19(21(24)29)17-12-27(7-8-28(17)26-20)22(30)25-16-5-4-13-6-9-33(31,32)18(13)11-16/h1-6,9-11H,7-8,12H2,(H2,24,29)(H,25,30)
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Bristol-Myers Squibb Company

US Patent


Assay Description
The kinase assay was performed in V-bottom 384-well plates. The final assay volume was 30 μl prepared from 15 μl additions of enzyme, subst...


US Patent US9598423 (2017)

More data for this
Ligand-Target Pair
Casein kinase I delta


(Homo sapiens (Human))
BDBM302820
PNG
(2-(3-Chloro-4-fluorophenyl)- N5-(4-cyano-3- cyclop...)
Show SMILES NC(=O)c1c2CN(CCn2nc1-c1ccc(F)c(Cl)c1)C(=O)Nc1ccc(C#N)c(c1)C1CC1
Show InChI InChI=1S/C24H20ClFN6O2/c25-18-9-14(4-6-19(18)26)22-21(23(28)33)20-12-31(7-8-32(20)30-22)24(34)29-16-5-3-15(11-27)17(10-16)13-1-2-13/h3-6,9-10,13H,1-2,7-8,12H2,(H2,28,33)(H,29,34)
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Assay Description
The kinase assay was performed in V-bottom 384-well plates. The final assay volume was 30 μl prepared from 15 μl additions of enzyme, subst...


US Patent US9598423 (2017)

More data for this
Ligand-Target Pair
Casein kinase I delta


(Homo sapiens (Human))
BDBM302821
PNG
(N5-(3-(tert-Butyl)-4- cyanophenyl)-2-(3-chloro-4- ...)
Show SMILES CC(C)(C)c1cc(NC(=O)N2CCn3nc(c(C(N)=O)c3C2)-c2ccc(F)c(Cl)c2)ccc1C#N
Show InChI InChI=1S/C25H24ClFN6O2/c1-25(2,3)17-11-16(6-4-15(17)12-28)30-24(35)32-8-9-33-20(13-32)21(23(29)34)22(31-33)14-5-7-19(27)18(26)10-14/h4-7,10-11H,8-9,13H2,1-3H3,(H2,29,34)(H,30,35)
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Assay Description
The kinase assay was performed in V-bottom 384-well plates. The final assay volume was 30 μl prepared from 15 μl additions of enzyme, subst...


US Patent US9598423 (2017)

More data for this
Ligand-Target Pair
Casein kinase I epsilon


(Homo sapiens (Human))
BDBM302826
PNG
(2-(3- Fluorophenyl)-N5-(4-(2- methylthiazol- 4-yl)...)
Show SMILES Cc1nc(cs1)-c1ccc(NC(=O)N2CCn3nc(c(C(N)=O)c3C2)-c2cccc(F)c2)cc1
Show InChI InChI=1S/C24H21FN6O2S/c1-14-27-19(13-34-14)15-5-7-18(8-6-15)28-24(33)30-9-10-31-20(12-30)21(23(26)32)22(29-31)16-3-2-4-17(25)11-16/h2-8,11,13H,9-10,12H2,1H3,(H2,26,32)(H,28,33)
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Bristol-Myers Squibb Company

US Patent


Assay Description
The kinase assay was performed in V-bottom 384-well plates. The final assay volume was 30 μl prepared from 15 μl additions of enzyme, subst...


US Patent US9598423 (2017)

More data for this
Ligand-Target Pair
Casein kinase I epsilon


(Homo sapiens (Human))
BDBM302828
PNG
(2-(3- Fluorophenyl)-N5-(4-(2- methyloxazol- 5-yl)p...)
Show SMILES Cc1ncc(o1)-c1ccc(NC(=O)N2CCn3nc(c(C(N)=O)c3C2)-c2cccc(F)c2)cc1
Show InChI InChI=1S/C24H21FN6O3/c1-14-27-12-20(34-14)15-5-7-18(8-6-15)28-24(33)30-9-10-31-19(13-30)21(23(26)32)22(29-31)16-3-2-4-17(25)11-16/h2-8,11-12H,9-10,13H2,1H3,(H2,26,32)(H,28,33)
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Assay Description
The kinase assay was performed in V-bottom 384-well plates. The final assay volume was 30 μl prepared from 15 μl additions of enzyme, subst...


US Patent US9598423 (2017)

More data for this
Ligand-Target Pair
Casein kinase I delta


(Homo sapiens (Human))
BDBM302829
PNG
(2-(3-Fluorophenyl)-N5-(4- (oxazol-2-yl)phenyl)-6,7...)
Show SMILES NC(=O)c1c2CN(CCn2nc1-c1cccc(F)c1)C(=O)Nc1ccc(cc1)-c1ncco1
Show InChI InChI=1S/C23H19FN6O3/c24-16-3-1-2-15(12-16)20-19(21(25)31)18-13-29(9-10-30(18)28-20)23(32)27-17-6-4-14(5-7-17)22-26-8-11-33-22/h1-8,11-12H,9-10,13H2,(H2,25,31)(H,27,32)
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Assay Description
The kinase assay was performed in V-bottom 384-well plates. The final assay volume was 30 μl prepared from 15 μl additions of enzyme, subst...


US Patent US9598423 (2017)

More data for this
Ligand-Target Pair
Casein kinase I delta


(Homo sapiens (Human))
BDBM302833
PNG
(US9598423, Example A63)
Show SMILES Cc1cc(Cl)cc(c1)-c1nn2CCN(Cc2c1C(N)=O)C(=O)Nc1ccc([N+]#[C-])c(Cl)c1
Show InChI InChI=1S/C22H18Cl2N6O2/c1-12-7-13(9-14(23)8-12)20-19(21(25)31)18-11-29(5-6-30(18)28-20)22(32)27-15-3-4-17(26-2)16(24)10-15/h3-4,7-10H,5-6,11H2,1H3,(H2,25,31)(H,27,32)
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Assay Description
The kinase assay was performed in V-bottom 384-well plates. The final assay volume was 30 μl prepared from 15 μl additions of enzyme, subst...


US Patent US9598423 (2017)

More data for this
Ligand-Target Pair
Casein kinase I delta


(Homo sapiens (Human))
BDBM302836
PNG
(2-(3-Chloro-4-fluorophenyl)-N5-(4-cyanophenyl)-7-(...)
Show SMILES NC(=O)c1c2CN(C[C@@H](CCO)n2nc1-c1ccc(F)c(Cl)c1)C(=O)Nc1ccc(cc1)C#N
Show InChI InChI=1S/C23H20ClFN6O3/c24-17-9-14(3-6-18(17)25)21-20(22(27)33)19-12-30(11-16(7-8-32)31(19)29-21)23(34)28-15-4-1-13(10-26)2-5-15/h1-6,9,16,32H,7-8,11-12H2,(H2,27,33)(H,28,34)/t16-/m1/s1
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Assay Description
The kinase assay was performed in V-bottom 384-well plates. The final assay volume was 30 μl prepared from 15 μl additions of enzyme, subst...


US Patent US9598423 (2017)

More data for this
Ligand-Target Pair
Casein kinase I delta


(Homo sapiens (Human))
BDBM302839
PNG
(2-(3-Chloro-4-fluorophenyl)-N5-(4-cyanophenyl)-7-e...)
Show SMILES CC[C@@H]1CN(Cc2c(C(N)=O)c(nn12)-c1ccc(F)c(Cl)c1)C(=O)Nc1ccc(cc1)C#N
Show InChI InChI=1S/C23H20ClFN6O2/c1-2-16-11-30(23(33)28-15-6-3-13(10-26)4-7-15)12-19-20(22(27)32)21(29-31(16)19)14-5-8-18(25)17(24)9-14/h3-9,16H,2,11-12H2,1H3,(H2,27,32)(H,28,33)/t16-/m1/s1
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Assay Description
The kinase assay was performed in V-bottom 384-well plates. The final assay volume was 30 μl prepared from 15 μl additions of enzyme, subst...


US Patent US9598423 (2017)

More data for this
Ligand-Target Pair
Casein kinase I epsilon


(Homo sapiens (Human))
BDBM302840
PNG
(2-(3-Chloro-4-fluorophenyl)-N5-(4-cyanophenyl)-7-(...)
Show SMILES COCC[C@@H]1CN(Cc2c(C(N)=O)c(nn12)-c1ccc(F)c(Cl)c1)C(=O)Nc1ccc(cc1)C#N
Show InChI InChI=1S/C24H22ClFN6O3/c1-35-9-8-17-12-31(24(34)29-16-5-2-14(11-27)3-6-16)13-20-21(23(28)33)22(30-32(17)20)15-4-7-19(26)18(25)10-15/h2-7,10,17H,8-9,12-13H2,1H3,(H2,28,33)(H,29,34)/t17-/m1/s1
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Bristol-Myers Squibb Company

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Assay Description
The kinase assay was performed in V-bottom 384-well plates. The final assay volume was 30 μl prepared from 15 μl additions of enzyme, subst...


US Patent US9598423 (2017)

More data for this
Ligand-Target Pair
Casein kinase I delta


(Homo sapiens (Human))
BDBM302475
PNG
(2-(3-Fluorophenyl)-N5-(3- hydroxyadamantan-1-yl)- ...)
Show SMILES NC(=O)c1c2CN(CCn2nc1-c1cccc(F)c1)C(=O)NC12CC3CC(CC(O)(C3)C1)C2
Show InChI InChI=1S/C24H28FN5O3/c25-17-3-1-2-16(7-17)20-19(21(26)31)18-12-29(4-5-30(18)28-20)22(32)27-23-8-14-6-15(9-23)11-24(33,10-14)13-23/h1-3,7,14-15,33H,4-6,8-13H2,(H2,26,31)(H,27,32)
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Assay Description
The kinase assay was performed in V-bottom 384-well plates. The final assay volume was 30 μl prepared from 15 μl additions of enzyme, subst...


US Patent US9598423 (2017)

More data for this
Ligand-Target Pair
Casein kinase I delta


(Homo sapiens (Human))
BDBM302479
PNG
(N5-(2,4-Dichlorobenzyl)- 2-(3-fluorophenyl)-6,7- d...)
Show SMILES NC(=O)c1c2CN(CCn2nc1-c1cccc(F)c1)C(=O)NCc1ccc(Cl)cc1Cl
Show InChI InChI=1S/C21H18Cl2FN5O2/c22-14-5-4-13(16(23)9-14)10-26-21(31)28-6-7-29-17(11-28)18(20(25)30)19(27-29)12-2-1-3-15(24)8-12/h1-5,8-9H,6-7,10-11H2,(H2,25,30)(H,26,31)
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Assay Description
The kinase assay was performed in V-bottom 384-well plates. The final assay volume was 30 μl prepared from 15 μl additions of enzyme, subst...


US Patent US9598423 (2017)

More data for this
Ligand-Target Pair
Casein kinase I delta


(Homo sapiens (Human))
BDBM302483
PNG
(N5-(3,4-Dichlorophenyl)- 2-(3-fluorophenyl)-6,7- d...)
Show SMILES NC(=O)c1c2CN(CCn2nc1-c1cccc(F)c1)C(=O)Nc1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C20H16Cl2FN5O2/c21-14-5-4-13(9-15(14)22)25-20(30)27-6-7-28-16(10-27)17(19(24)29)18(26-28)11-2-1-3-12(23)8-11/h1-5,8-9H,6-7,10H2,(H2,24,29)(H,25,30)
PDB

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Assay Description
The kinase assay was performed in V-bottom 384-well plates. The final assay volume was 30 μl prepared from 15 μl additions of enzyme, subst...


US Patent US9598423 (2017)

More data for this
Ligand-Target Pair
Casein kinase I epsilon


(Homo sapiens (Human))
BDBM302484
PNG
(2-(3-Fluorophenyl)-N5- (3-(trifluoromethyl) phenyl...)
Show SMILES NC(=O)c1c2CN(CCn2nc1-c1cccc(F)c1)C(=O)Nc1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C21H17F4N5O2/c22-14-5-1-3-12(9-14)18-17(19(26)31)16-11-29(7-8-30(16)28-18)20(32)27-15-6-2-4-13(10-15)21(23,24)25/h1-6,9-10H,7-8,11H2,(H2,26,31)(H,27,32)
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Bristol-Myers Squibb Company

US Patent


Assay Description
The kinase assay was performed in V-bottom 384-well plates. The final assay volume was 30 μl prepared from 15 μl additions of enzyme, subst...


US Patent US9598423 (2017)

More data for this
Ligand-Target Pair
Casein kinase I delta


(Homo sapiens (Human))
BDBM302487
PNG
(N5-(3,5- Bis(trifluoromethyl) phenyl)-2-(3- fluoro...)
Show SMILES NC(=O)c1c2CN(CCn2nc1-c1cccc(F)c1)C(=O)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C22H16F7N5O2/c23-14-3-1-2-11(6-14)18-17(19(30)35)16-10-33(4-5-34(16)32-18)20(36)31-15-8-12(21(24,25)26)7-13(9-15)22(27,28)29/h1-3,6-9H,4-5,10H2,(H2,30,35)(H,31,36)
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Bristol-Myers Squibb Company

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Assay Description
The kinase assay was performed in V-bottom 384-well plates. The final assay volume was 30 μl prepared from 15 μl additions of enzyme, subst...


US Patent US9598423 (2017)

More data for this
Ligand-Target Pair
Casein kinase I delta


(Homo sapiens (Human))
BDBM302488
PNG
(N5-(3-Cyanophenyl)-2- (3-fluorophenyl)-6,7- dihydr...)
Show SMILES NC(=O)c1c2CN(CCn2nc1-c1cccc(F)c1)C(=O)Nc1cccc(c1)[N+]#[C-]
Show InChI InChI=1S/C21H17FN6O2/c1-24-15-6-3-7-16(11-15)25-21(30)27-8-9-28-17(12-27)18(20(23)29)19(26-28)13-4-2-5-14(22)10-13/h2-7,10-11H,8-9,12H2,(H2,23,29)(H,25,30)
PDB

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Assay Description
The kinase assay was performed in V-bottom 384-well plates. The final assay volume was 30 μl prepared from 15 μl additions of enzyme, subst...


US Patent US9598423 (2017)

More data for this
Ligand-Target Pair
Casein kinase I epsilon


(Homo sapiens (Human))
BDBM302493
PNG
(2-(3-Fluorophenyl)-N5- (naphthalen-2-yl)-6,7- dihy...)
Show SMILES NC(=O)c1c2CN(CCn2nc1-c1cccc(F)c1)C(=O)Nc1ccc2ccccc2c1
Show InChI InChI=1S/C24H20FN5O2/c25-18-7-3-6-17(12-18)22-21(23(26)31)20-14-29(10-11-30(20)28-22)24(32)27-19-9-8-15-4-1-2-5-16(15)13-19/h1-9,12-13H,10-11,14H2,(H2,26,31)(H,27,32)
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Assay Description
The kinase assay was performed in V-bottom 384-well plates. The final assay volume was 30 μl prepared from 15 μl additions of enzyme, subst...


US Patent US9598423 (2017)

More data for this
Ligand-Target Pair
Casein kinase I delta


(Homo sapiens (Human))
BDBM302495
PNG
(N5-(4-Cyanophenyl)-2- (3-fluorophenyl)-6,7- dihydr...)
Show SMILES NC(=O)c1c2CN(CCn2nc1-c1cccc(F)c1)C(=O)Nc1ccc(cc1)[N+]#[C-]
Show InChI InChI=1S/C21H17FN6O2/c1-24-15-5-7-16(8-6-15)25-21(30)27-9-10-28-17(12-27)18(20(23)29)19(26-28)13-3-2-4-14(22)11-13/h2-8,11H,9-10,12H2,(H2,23,29)(H,25,30)
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Assay Description
The kinase assay was performed in V-bottom 384-well plates. The final assay volume was 30 μl prepared from 15 μl additions of enzyme, subst...


US Patent US9598423 (2017)

More data for this
Ligand-Target Pair
Casein kinase I epsilon


(Homo sapiens (Human))
BDBM302497
PNG
(N5-(4-(tert-Butyl) phenyl)-2-(3- fluorophenyl)-6,7...)
Show SMILES CC(C)(C)c1ccc(NC(=O)N2CCn3nc(c(C(N)=O)c3C2)-c2cccc(F)c2)cc1
Show InChI InChI=1S/C24H26FN5O2/c1-24(2,3)16-7-9-18(10-8-16)27-23(32)29-11-12-30-19(14-29)20(22(26)31)21(28-30)15-5-4-6-17(25)13-15/h4-10,13H,11-12,14H2,1-3H3,(H2,26,31)(H,27,32)
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Assay Description
The kinase assay was performed in V-bottom 384-well plates. The final assay volume was 30 μl prepared from 15 μl additions of enzyme, subst...


US Patent US9598423 (2017)

More data for this
Ligand-Target Pair
Casein kinase I epsilon


(Homo sapiens (Human))
BDBM302508
PNG
(N5-(2,2-Difluorobenzo [d][1,3]dioxol-5-yl)-2- (3-f...)
Show SMILES NC(=O)c1c2CN(CCn2nc1-c1cccc(F)c1)C(=O)Nc1ccc2OC(F)(F)Oc2c1
Show InChI InChI=1S/C21H16F3N5O4/c22-12-3-1-2-11(8-12)18-17(19(25)30)14-10-28(6-7-29(14)27-18)20(31)26-13-4-5-15-16(9-13)33-21(23,24)32-15/h1-5,8-9H,6-7,10H2,(H2,25,30)(H,26,31)
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Assay Description
The kinase assay was performed in V-bottom 384-well plates. The final assay volume was 30 μl prepared from 15 μl additions of enzyme, subst...


US Patent US9598423 (2017)

More data for this
Ligand-Target Pair
Casein kinase I delta


(Homo sapiens (Human))
BDBM302513
PNG
(N5-(3-Chloro-4- (trifluoromethyl)phenyl)- 2-(3-flu...)
Show SMILES NC(=O)c1c2CN(CCn2nc1-c1cccc(F)c1)C(=O)Nc1ccc(c(Cl)c1)C(F)(F)F
Show InChI InChI=1S/C21H16ClF4N5O2/c22-15-9-13(4-5-14(15)21(24,25)26)28-20(33)30-6-7-31-16(10-30)17(19(27)32)18(29-31)11-2-1-3-12(23)8-11/h1-5,8-9H,6-7,10H2,(H2,27,32)(H,28,33)
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Assay Description
The kinase assay was performed in V-bottom 384-well plates. The final assay volume was 30 μl prepared from 15 μl additions of enzyme, subst...


US Patent US9598423 (2017)

More data for this
Ligand-Target Pair
Casein kinase I delta


(Homo sapiens (Human))
BDBM302516
PNG
(2-(3-Fluorophenyl)-N5- (pyridazin-4-yl)-6,7- dihyd...)
Show SMILES NC(=O)c1c2CN(CCn2nc1-c1cccc(F)c1)C(=O)Nc1ccnnc1
Show InChI InChI=1S/C18H16FN7O2/c19-12-3-1-2-11(8-12)16-15(17(20)27)14-10-25(6-7-26(14)24-16)18(28)23-13-4-5-21-22-9-13/h1-5,8-9H,6-7,10H2,(H2,20,27)(H,21,23,28)
PDB

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Assay Description
The kinase assay was performed in V-bottom 384-well plates. The final assay volume was 30 μl prepared from 15 μl additions of enzyme, subst...


US Patent US9598423 (2017)

More data for this
Ligand-Target Pair
Casein kinase I delta


(Homo sapiens (Human))
BDBM302528
PNG
(N5-(3-Fluoro-5- hydroxyadamantan-1-yl)- 2-(3-fluor...)
Show SMILES NC(=O)c1c2CN(CCn2nc1-c1cccc(F)c1)C(=O)NC12CC3CC(O)(CC(F)(C3)C1)C2
Show InChI InChI=1S/C24H27F2N5O3/c25-16-3-1-2-15(6-16)19-18(20(27)32)17-10-30(4-5-31(17)29-19)21(33)28-23-8-14-7-22(26,11-23)12-24(34,9-14)13-23/h1-3,6,14,34H,4-5,7-13H2,(H2,27,32)(H,28,33)
PDB

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Assay Description
The kinase assay was performed in V-bottom 384-well plates. The final assay volume was 30 μl prepared from 15 μl additions of enzyme, subst...


US Patent US9598423 (2017)

More data for this
Ligand-Target Pair
Casein kinase I epsilon


(Homo sapiens (Human))
BDBM302844
PNG
(2-(3-Chloro-4-fluorophenyl)-7-(2-cyanoethyl)-N-(4-...)
Show SMILES NC(=O)c1c2CN(C[C@H](CCC#N)n2nc1-c1ccc(F)c(Cl)c1)C(=O)Nc1ccc(cc1)C#N
Show InChI InChI=1S/C24H19ClFN7O2/c25-18-10-15(5-8-19(18)26)22-21(23(29)34)20-13-32(12-17(2-1-9-27)33(20)31-22)24(35)30-16-6-3-14(11-28)4-7-16/h3-8,10,17H,1-2,12-13H2,(H2,29,34)(H,30,35)/t17-/m0/s1
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Assay Description
The kinase assay was performed in V-bottom 384-well plates. The final assay volume was 30 μl prepared from 15 μl additions of enzyme, subst...


US Patent US9598423 (2017)

More data for this
Ligand-Target Pair
Casein kinase I delta


(Homo sapiens (Human))
BDBM302845
PNG
(2-(3-Chloro-4-fluorophenyl)-7-(2-cyanoethyl)-N-(4-...)
Show SMILES NC(=O)c1c2CN(C[C@@H](CCC#N)n2nc1-c1ccc(F)c(Cl)c1)C(=O)Nc1ccc(cc1)C#N
Show InChI InChI=1S/C24H19ClFN7O2/c25-18-10-15(5-8-19(18)26)22-21(23(29)34)20-13-32(12-17(2-1-9-27)33(20)31-22)24(35)30-16-6-3-14(11-28)4-7-16/h3-8,10,17H,1-2,12-13H2,(H2,29,34)(H,30,35)/t17-/m1/s1
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Assay Description
The kinase assay was performed in V-bottom 384-well plates. The final assay volume was 30 μl prepared from 15 μl additions of enzyme, subst...


US Patent US9598423 (2017)

More data for this
Ligand-Target Pair
Casein kinase I epsilon


(Homo sapiens (Human))
BDBM302850
PNG
(7-(tert-Butyl)-2-(3-chloro-4-fluorophenyl)-N-(4-cy...)
Show SMILES CC(C)(C)[C@H]1CN(Cc2c(C(N)=O)c(nn12)-c1ccc(F)c(Cl)c1)C(=O)Nc1ccc(cc1)C#N
Show InChI InChI=1S/C25H24ClFN6O2/c1-25(2,3)20-13-32(24(35)30-16-7-4-14(11-28)5-8-16)12-19-21(23(29)34)22(31-33(19)20)15-6-9-18(27)17(26)10-15/h4-10,20H,12-13H2,1-3H3,(H2,29,34)(H,30,35)/t20-/m1/s1
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Assay Description
The kinase assay was performed in V-bottom 384-well plates. The final assay volume was 30 μl prepared from 15 μl additions of enzyme, subst...


US Patent US9598423 (2017)

More data for this
Ligand-Target Pair
Casein kinase I epsilon


(Homo sapiens (Human))
BDBM302854
PNG
(US9598423, Example A86)
Show SMILES NC(=O)c1c2CN(CC3(CC3)n2nc1-c1cccc(Cl)c1)C(=O)Nc1ccc(cc1)C#N
Show InChI InChI=1S/C23H19ClN6O2/c24-16-3-1-2-15(10-16)20-19(21(26)31)18-12-29(13-23(8-9-23)30(18)28-20)22(32)27-17-6-4-14(11-25)5-7-17/h1-7,10H,8-9,12-13H2,(H2,26,31)(H,27,32)
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Assay Description
The kinase assay was performed in V-bottom 384-well plates. The final assay volume was 30 μl prepared from 15 μl additions of enzyme, subst...


US Patent US9598423 (2017)

More data for this
Ligand-Target Pair
Casein kinase I delta


(Homo sapiens (Human))
BDBM302535
PNG
(1,1,1-Trifluoro-2-methylpropan- 2-yl 4-(3-carbamoy...)
Show SMILES CC(C)(OC(=O)N1CCC(CC1)NC(=O)N1CCn2nc(c(C(N)=O)c2C1)-c1cccc(F)c1)C(F)(F)F
Show InChI InChI=1S/C24H28F4N6O4/c1-23(2,24(26,27)28)38-22(37)32-8-6-16(7-9-32)30-21(36)33-10-11-34-17(13-33)18(20(29)35)19(31-34)14-4-3-5-15(25)12-14/h3-5,12,16H,6-11,13H2,1-2H3,(H2,29,35)(H,30,36)
PDB

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Assay Description
The kinase assay was performed in V-bottom 384-well plates. The final assay volume was 30 μl prepared from 15 μl additions of enzyme, subst...


US Patent US9598423 (2017)

More data for this
Ligand-Target Pair
Casein kinase I delta


(Homo sapiens (Human))
BDBM302540
PNG
(N5-(tert-Butyl)-2-(3,4- difluorophenyl)-6,7- dihyd...)
Show SMILES CC(C)(C)NC(=O)N1CCn2nc(c(C(N)=O)c2C1)-c1ccc(F)c(F)c1
Show InChI InChI=1S/C18H21F2N5O2/c1-18(2,3)22-17(27)24-6-7-25-13(9-24)14(16(21)26)15(23-25)10-4-5-11(19)12(20)8-10/h4-5,8H,6-7,9H2,1-3H3,(H2,21,26)(H,22,27)
PDB

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Assay Description
The kinase assay was performed in V-bottom 384-well plates. The final assay volume was 30 μl prepared from 15 μl additions of enzyme, subst...


US Patent US9598423 (2017)

More data for this
Ligand-Target Pair
Casein kinase I epsilon


(Homo sapiens (Human))
BDBM302599
PNG
(2-(3-Chlorophenyl)-N5- (3-fluoro-5-(trifluoromethy...)
Show SMILES NC(=O)c1c2CN(CCn2nc1-c1cccc(Cl)c1)C(=O)Nc1cc(F)cc(c1)C(F)(F)F
Show InChI InChI=1S/C21H16ClF4N5O2/c22-13-3-1-2-11(6-13)18-17(19(27)32)16-10-30(4-5-31(16)29-18)20(33)28-15-8-12(21(24,25)26)7-14(23)9-15/h1-3,6-9H,4-5,10H2,(H2,27,32)(H,28,33)
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Assay Description
The kinase assay was performed in V-bottom 384-well plates. The final assay volume was 30 μl prepared from 15 μl additions of enzyme, subst...


US Patent US9598423 (2017)

More data for this
Ligand-Target Pair
Casein kinase I epsilon


(Homo sapiens (Human))
BDBM302604
PNG
(2-(3-Chlorophenyl)-N5- (3-methoxyphenyl)-6,7- dihy...)
Show SMILES COc1cccc(NC(=O)N2CCn3nc(c(C(N)=O)c3C2)-c2cccc(Cl)c2)c1
Show InChI InChI=1S/C21H20ClN5O3/c1-30-16-7-3-6-15(11-16)24-21(29)26-8-9-27-17(12-26)18(20(23)28)19(25-27)13-4-2-5-14(22)10-13/h2-7,10-11H,8-9,12H2,1H3,(H2,23,28)(H,24,29)
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Assay Description
The kinase assay was performed in V-bottom 384-well plates. The final assay volume was 30 μl prepared from 15 μl additions of enzyme, subst...


US Patent US9598423 (2017)

More data for this
Ligand-Target Pair
Casein kinase I epsilon


(Homo sapiens (Human))
BDBM302606
PNG
(US9598423, Example 172)
Show SMILES NC(=O)c1c2CN(CCn2nc1-c1ccc(F)c(Cl)c1)C(=O)Nc1ccc(cc1)[N+]#[C-]
Show InChI InChI=1S/C21H16ClFN6O2/c1-25-13-3-5-14(6-4-13)26-21(31)28-8-9-29-17(11-28)18(20(24)30)19(27-29)12-2-7-16(23)15(22)10-12/h2-7,10H,8-9,11H2,(H2,24,30)(H,26,31)
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Assay Description
The kinase assay was performed in V-bottom 384-well plates. The final assay volume was 30 μl prepared from 15 μl additions of enzyme, subst...


US Patent US9598423 (2017)

More data for this
Ligand-Target Pair
Casein kinase I delta


(Homo sapiens (Human))
BDBM302608
PNG
(2-(3-Chloro-4- fluorophenyl)-N5-(4- (methylsulfony...)
Show SMILES CS(=O)(=O)c1ccc(NC(=O)N2CCn3nc(c(C(N)=O)c3C2)-c2ccc(F)c(Cl)c2)cc1
Show InChI InChI=1S/C21H19ClFN5O4S/c1-33(31,32)14-5-3-13(4-6-14)25-21(30)27-8-9-28-17(11-27)18(20(24)29)19(26-28)12-2-7-16(23)15(22)10-12/h2-7,10H,8-9,11H2,1H3,(H2,24,29)(H,25,30)
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Assay Description
The kinase assay was performed in V-bottom 384-well plates. The final assay volume was 30 μl prepared from 15 μl additions of enzyme, subst...


US Patent US9598423 (2017)

More data for this
Ligand-Target Pair
Casein kinase I epsilon


(Homo sapiens (Human))
BDBM302622
PNG
(2-(3-Chloro-4- fluorophenyl)-N5-(4- methoxy-3- (tr...)
Show SMILES COc1ccc(NC(=O)N2CCn3nc(c(C(N)=O)c3C2)-c2ccc(F)c(Cl)c2)cc1C(F)(F)F
Show InChI InChI=1S/C22H18ClF4N5O3/c1-35-17-5-3-12(9-13(17)22(25,26)27)29-21(34)31-6-7-32-16(10-31)18(20(28)33)19(30-32)11-2-4-15(24)14(23)8-11/h2-5,8-9H,6-7,10H2,1H3,(H2,28,33)(H,29,34)
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Assay Description
The kinase assay was performed in V-bottom 384-well plates. The final assay volume was 30 μl prepared from 15 μl additions of enzyme, subst...


US Patent US9598423 (2017)

More data for this
Ligand-Target Pair
Casein kinase I delta


(Homo sapiens (Human))
BDBM302623
PNG
(2-(3-Chloro-4- fluorophenyl)-N5-(4- fluoro-3-(trif...)
Show SMILES NC(=O)c1c2CN(CCn2nc1-c1ccc(F)c(Cl)c1)C(=O)Nc1ccc(F)c(c1)C(F)(F)F
Show InChI InChI=1S/C21H15ClF5N5O2/c22-13-7-10(1-3-15(13)24)18-17(19(28)33)16-9-31(5-6-32(16)30-18)20(34)29-11-2-4-14(23)12(8-11)21(25,26)27/h1-4,7-8H,5-6,9H2,(H2,28,33)(H,29,34)
PDB

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Assay Description
The kinase assay was performed in V-bottom 384-well plates. The final assay volume was 30 μl prepared from 15 μl additions of enzyme, subst...


US Patent US9598423 (2017)

More data for this
Ligand-Target Pair
Casein kinase I epsilon


(Homo sapiens (Human))
BDBM302626
PNG
(2-(3-Chloro-4- fluorophenyl)-N5-(5- cyanopyridin-2...)
Show SMILES NC(=O)c1c2CN(CCn2nc1-c1ccc(F)c(Cl)c1)C(=O)Nc1ccc(cn1)[N+]#[C-]
Show InChI InChI=1S/C20H15ClFN7O2/c1-24-12-3-5-16(25-9-12)26-20(31)28-6-7-29-15(10-28)17(19(23)30)18(27-29)11-2-4-14(22)13(21)8-11/h2-5,8-9H,6-7,10H2,(H2,23,30)(H,25,26,31)
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Assay Description
The kinase assay was performed in V-bottom 384-well plates. The final assay volume was 30 μl prepared from 15 μl additions of enzyme, subst...


US Patent US9598423 (2017)

More data for this
Ligand-Target Pair
Casein kinase I epsilon


(Homo sapiens (Human))
BDBM302637
PNG
(2-(3-Chloro-4- fluorophenyl)-N5-(4- cyano-3-(trifl...)
Show SMILES NC(=O)c1c2CN(CCn2nc1-c1ccc(F)c(Cl)c1)C(=O)Nc1ccc([N+]#[C-])c(c1)C(F)(F)F
Show InChI InChI=1S/C22H15ClF4N6O2/c1-29-16-5-3-12(9-13(16)22(25,26)27)30-21(35)32-6-7-33-17(10-32)18(20(28)34)19(31-33)11-2-4-15(24)14(23)8-11/h2-5,8-9H,6-7,10H2,(H2,28,34)(H,30,35)
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Bristol-Myers Squibb Company

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Assay Description
The kinase assay was performed in V-bottom 384-well plates. The final assay volume was 30 μl prepared from 15 μl additions of enzyme, subst...


US Patent US9598423 (2017)

More data for this
Ligand-Target Pair
Casein kinase I delta


(Homo sapiens (Human))
BDBM302641
PNG
(N5-(4-Cyano-3- (trifluoromethyl)phenyl)-2- (3,4-di...)
Show SMILES NC(=O)c1c2CN(CCn2nc1-c1ccc(Cl)c(Cl)c1)C(=O)Nc1ccc([N+]#[C-])c(c1)C(F)(F)F
Show InChI InChI=1S/C22H15Cl2F3N6O2/c1-29-16-5-3-12(9-13(16)22(25,26)27)30-21(35)32-6-7-33-17(10-32)18(20(28)34)19(31-33)11-2-4-14(23)15(24)8-11/h2-5,8-9H,6-7,10H2,(H2,28,34)(H,30,35)
PDB

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Bristol-Myers Squibb Company

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Assay Description
The kinase assay was performed in V-bottom 384-well plates. The final assay volume was 30 μl prepared from 15 μl additions of enzyme, subst...


US Patent US9598423 (2017)

More data for this
Ligand-Target Pair
Casein kinase I epsilon


(Homo sapiens (Human))
BDBM302643
PNG
(2-(3,4-Dichlorophenyl)-N5- (isoquinolin-7-yl)-6,7-...)
Show SMILES NC(=O)c1c2CN(CCn2nc1-c1ccc(Cl)c(Cl)c1)C(=O)Nc1ccc2ccncc2c1
Show InChI InChI=1S/C23H18Cl2N6O2/c24-17-4-2-14(10-18(17)25)21-20(22(26)32)19-12-30(7-8-31(19)29-21)23(33)28-16-3-1-13-5-6-27-11-15(13)9-16/h1-6,9-11H,7-8,12H2,(H2,26,32)(H,28,33)
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Bristol-Myers Squibb Company

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Assay Description
The kinase assay was performed in V-bottom 384-well plates. The final assay volume was 30 μl prepared from 15 μl additions of enzyme, subst...


US Patent US9598423 (2017)

More data for this
Ligand-Target Pair
Casein kinase I epsilon


(Homo sapiens (Human))
BDBM302647
PNG
(N5-(4-Cyano-3- methylphenyl)-2-(3,4- dichloropheny...)
Show SMILES Cc1cc(NC(=O)N2CCn3nc(c(C(N)=O)c3C2)-c2ccc(Cl)c(Cl)c2)ccc1[N+]#[C-]
Show InChI InChI=1S/C22H18Cl2N6O2/c1-12-9-14(4-6-17(12)26-2)27-22(32)29-7-8-30-18(11-29)19(21(25)31)20(28-30)13-3-5-15(23)16(24)10-13/h3-6,9-10H,7-8,11H2,1H3,(H2,25,31)(H,27,32)
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Assay Description
The kinase assay was performed in V-bottom 384-well plates. The final assay volume was 30 μl prepared from 15 μl additions of enzyme, subst...


US Patent US9598423 (2017)

More data for this
Ligand-Target Pair
Casein kinase I delta


(Homo sapiens (Human))
BDBM302648
PNG
(US9598423, Example 215)
Show SMILES NC(=O)c1c2CN(CCn2nc1-c1cc(F)cc(Cl)c1)C(=O)Nc1ccc([N+]#[C-])c(F)c1
Show InChI InChI=1S/C21H15ClF2N6O2/c1-26-16-3-2-14(9-15(16)24)27-21(32)29-4-5-30-17(10-29)18(20(25)31)19(28-30)11-6-12(22)8-13(23)7-11/h2-3,6-9H,4-5,10H2,(H2,25,31)(H,27,32)
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Bristol-Myers Squibb Company

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Assay Description
The kinase assay was performed in V-bottom 384-well plates. The final assay volume was 30 μl prepared from 15 μl additions of enzyme, subst...


US Patent US9598423 (2017)

More data for this
Ligand-Target Pair
Casein kinase I delta


(Homo sapiens (Human))
BDBM302654
PNG
(2-(3-Chloro-5- fluorophenyl)-N5-(4- cyano-3-methyl...)
Show SMILES Cc1cc(NC(=O)N2CCn3nc(c(C(N)=O)c3C2)-c2cc(F)cc(Cl)c2)ccc1[N+]#[C-]
Show InChI InChI=1S/C22H18ClFN6O2/c1-12-7-16(3-4-17(12)26-2)27-22(32)29-5-6-30-18(11-29)19(21(25)31)20(28-30)13-8-14(23)10-15(24)9-13/h3-4,7-10H,5-6,11H2,1H3,(H2,25,31)(H,27,32)
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Assay Description
The kinase assay was performed in V-bottom 384-well plates. The final assay volume was 30 μl prepared from 15 μl additions of enzyme, subst...


US Patent US9598423 (2017)

More data for this
Ligand-Target Pair
Casein kinase I delta


(Homo sapiens (Human))
BDBM302658
PNG
(N5-(Benzo[d]thiazol-6-yl)- 2-(3-fluoro-5- methylph...)
Show SMILES Cc1cc(F)cc(c1)-c1nn2CCN(Cc2c1C(N)=O)C(=O)Nc1ccc2ncsc2c1
Show InChI InChI=1S/C22H19FN6O2S/c1-12-6-13(8-14(23)7-12)20-19(21(24)30)17-10-28(4-5-29(17)27-20)22(31)26-15-2-3-16-18(9-15)32-11-25-16/h2-3,6-9,11H,4-5,10H2,1H3,(H2,24,30)(H,26,31)
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Assay Description
The kinase assay was performed in V-bottom 384-well plates. The final assay volume was 30 μl prepared from 15 μl additions of enzyme, subst...


US Patent US9598423 (2017)

More data for this
Ligand-Target Pair
Casein kinase I epsilon


(Homo sapiens (Human))
BDBM302662
PNG
(N5-(3-Chloro-4- cyanophenyl)-2-(3-fluoro-5- methyl...)
Show SMILES Cc1cc(F)cc(c1)-c1nn2CCN(Cc2c1C(N)=O)C(=O)Nc1ccc([N+]#[C-])c(Cl)c1
Show InChI InChI=1S/C22H18ClFN6O2/c1-12-7-13(9-14(24)8-12)20-19(21(25)31)18-11-29(5-6-30(18)28-20)22(32)27-15-3-4-17(26-2)16(23)10-15/h3-4,7-10H,5-6,11H2,1H3,(H2,25,31)(H,27,32)
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Assay Description
The kinase assay was performed in V-bottom 384-well plates. The final assay volume was 30 μl prepared from 15 μl additions of enzyme, subst...


US Patent US9598423 (2017)

More data for this
Ligand-Target Pair
Casein kinase I epsilon


(Homo sapiens (Human))
BDBM302673
PNG
(N5-(Benzo[d]thiazol-6- yl)-2-(4-fluoro-3- methylph...)
Show SMILES Cc1cc(ccc1F)-c1nn2CCN(Cc2c1C(N)=O)C(=O)Nc1ccc2ncsc2c1
Show InChI InChI=1S/C22H19FN6O2S/c1-12-8-13(2-4-15(12)23)20-19(21(24)30)17-10-28(6-7-29(17)27-20)22(31)26-14-3-5-16-18(9-14)32-11-25-16/h2-5,8-9,11H,6-7,10H2,1H3,(H2,24,30)(H,26,31)
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Assay Description
The kinase assay was performed in V-bottom 384-well plates. The final assay volume was 30 μl prepared from 15 μl additions of enzyme, subst...


US Patent US9598423 (2017)

More data for this
Ligand-Target Pair
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