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Patent code US9701685

Compile Data Set for Download or QSAR
Found 18 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/MDM2


(Homo sapiens (human))
BDBM254013
PNG
(Preparation of racemic (4-carbamoyl-2-methoxy-phen...)
Show SMILES COc1cc(ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)CF)[C@]2(C1c1cccc(Cl)c1F)C(=O)Nc1cc(Cl)ccc21)C(N)=O
Show InChI InChI=1S/C31H30Cl2F2N4O4/c1-30(2,14-34)13-23-31(18-9-8-16(32)12-21(18)38-29(31)42)24(17-5-4-6-19(33)25(17)35)26(39-23)28(41)37-20-10-7-15(27(36)40)11-22(20)43-3/h4-12,23-24,26,39H,13-14H2,1-3H3,(H2,36,40)(H,37,41)(H,38,42)/t23-,24?,26+,31+/m0/s1
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n/an/a 3.60n/an/an/an/an/an/a



Hudson Biopharma Inc.

US Patent


Assay Description
Test compounds (12.34 uM stock in DMSO) were diluted three fold in series in DMSO and 2 ul per well were added into 384-well polypropylene plates (Ma...


Citation and Details
More data for this
Ligand-Target Pair
Casein kinase I/MDM2


(Homo sapiens (human))
BDBM254008
PNG
(Preparation of racemic 4-[[(2''R,3R,3''S,5''S)-6-c...)
Show SMILES COc1cc(ccc1NC(=O)[C@@H]1N[C@@H](C[C@H](C)C(F)(F)F)[C@]2([C@H]1c1cccc(Cl)c1F)C(=O)Nc1cc(Cl)ccc21)C(O)=O
Show InChI InChI=1S/C30H25Cl2F4N3O5/c1-13(30(34,35)36)10-22-29(17-8-7-15(31)12-20(17)38-28(29)43)23(16-4-3-5-18(32)24(16)33)25(39-22)26(40)37-19-9-6-14(27(41)42)11-21(19)44-2/h3-9,11-13,22-23,25,39H,10H2,1-2H3,(H,37,40)(H,38,43)(H,41,42)/t13-,22-,23-,25+,29+/m0/s1
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Hudson Biopharma Inc.

US Patent


Assay Description
Test compounds (12.34 uM stock in DMSO) were diluted three fold in series in DMSO and 2 ul per well were added into 384-well polypropylene plates (Ma...


Citation and Details
More data for this
Ligand-Target Pair
Casein kinase I/MDM2


(Homo sapiens (human))
BDBM254011
PNG
(Preparation of racemic (2''R,3R,3''S,5''S)-N-(4-ca...)
Show SMILES COc1cc(ccc1NC(=O)[C@@H]1N[C@@H](C[C@@H](C)C(F)(F)F)[C@]2([C@H]1c1cccc(Cl)c1F)C(=O)Nc1cc(Cl)ccc21)C(N)=O
Show InChI InChI=1S/C30H26Cl2F4N4O4/c1-13(30(34,35)36)10-22-29(17-8-7-15(31)12-20(17)39-28(29)43)23(16-4-3-5-18(32)24(16)33)25(40-22)27(42)38-19-9-6-14(26(37)41)11-21(19)44-2/h3-9,11-13,22-23,25,40H,10H2,1-2H3,(H2,37,41)(H,38,42)(H,39,43)/t13-,22+,23+,25-,29-/m1/s1
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Hudson Biopharma Inc.

US Patent


Assay Description
Test compounds (12.34 uM stock in DMSO) were diluted three fold in series in DMSO and 2 ul per well were added into 384-well polypropylene plates (Ma...


Citation and Details
More data for this
Ligand-Target Pair
Casein kinase I/MDM2


(Homo sapiens (human))
BDBM254013
PNG
(Preparation of racemic (4-carbamoyl-2-methoxy-phen...)
Show SMILES COc1cc(ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)CF)[C@]2(C1c1cccc(Cl)c1F)C(=O)Nc1cc(Cl)ccc21)C(N)=O
Show InChI InChI=1S/C31H30Cl2F2N4O4/c1-30(2,14-34)13-23-31(18-9-8-16(32)12-21(18)38-29(31)42)24(17-5-4-6-19(33)25(17)35)26(39-23)28(41)37-20-10-7-15(27(36)40)11-22(20)43-3/h4-12,23-24,26,39H,13-14H2,1-3H3,(H2,36,40)(H,37,41)(H,38,42)/t23-,24?,26+,31+/m0/s1
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Hudson Biopharma Inc.

US Patent


Assay Description
Test compounds (12.34 uM stock in DMSO) were diluted three fold in series in DMSO and 2 ul per well were added into 384-well polypropylene plates (Ma...


Citation and Details
More data for this
Ligand-Target Pair
Casein kinase I/MDM2


(Homo sapiens (human))
BDBM254009
PNG
(Preparation of racemic 4-[[(2''R,3R,3''S,5''S)-6-c...)
Show SMILES COc1cc(ccc1NC(=O)[C@@H]1N[C@@H](C[C@@H](C)C(F)(F)F)[C@]2([C@H]1c1cccc(Cl)c1F)C(=O)Nc1cc(Cl)ccc21)C(O)=O
Show InChI InChI=1S/C30H25Cl2F4N3O5/c1-13(30(34,35)36)10-22-29(17-8-7-15(31)12-20(17)38-28(29)43)23(16-4-3-5-18(32)24(16)33)25(39-22)26(40)37-19-9-6-14(27(41)42)11-21(19)44-2/h3-9,11-13,22-23,25,39H,10H2,1-2H3,(H,37,40)(H,38,43)(H,41,42)/t13-,22+,23+,25-,29-/m1/s1
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Hudson Biopharma Inc.

US Patent


Assay Description
Test compounds (12.34 uM stock in DMSO) were diluted three fold in series in DMSO and 2 ul per well were added into 384-well polypropylene plates (Ma...


Citation and Details
More data for this
Ligand-Target Pair
Casein kinase I/MDM2


(Homo sapiens (human))
BDBM254014
PNG
(Preparation of chiral 4-[(2'R,3R,3'S,5'S)-6-chloro...)
Show SMILES COc1cc(ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)CF)[C@]2([C@H]1c1cccc(Cl)c1F)C(=O)Nc1cc(Cl)ccc21)C(O)=O
Show InChI InChI=1S/C31H29Cl2F2N3O5/c1-30(2,14-34)13-23-31(18-9-8-16(32)12-21(18)37-29(31)42)24(17-5-4-6-19(33)25(17)35)26(38-23)27(39)36-20-10-7-15(28(40)41)11-22(20)43-3/h4-12,23-24,26,38H,13-14H2,1-3H3,(H,36,39)(H,37,42)(H,40,41)/t23-,24-,26+,31+/m0/s1
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Hudson Biopharma Inc.

US Patent


Assay Description
Test compounds (12.34 uM stock in DMSO) were diluted three fold in series in DMSO and 2 ul per well were added into 384-well polypropylene plates (Ma...


Citation and Details
More data for this
Ligand-Target Pair
Casein kinase I/MDM2


(Homo sapiens (human))
BDBM254010
PNG
(Preparation of racemic (2''R,3R,3''S,5''S)-N-(4-ca...)
Show SMILES COc1cc(ccc1NC(=O)[C@@H]1N[C@@H](C[C@H](C)C(F)(F)F)[C@]2([C@H]1c1cccc(Cl)c1F)C(=O)Nc1cc(Cl)ccc21)C(N)=O
Show InChI InChI=1S/C30H26Cl2F4N4O4/c1-13(30(34,35)36)10-22-29(17-8-7-15(31)12-20(17)39-28(29)43)23(16-4-3-5-18(32)24(16)33)25(40-22)27(42)38-19-9-6-14(26(37)41)11-21(19)44-2/h3-9,11-13,22-23,25,40H,10H2,1-2H3,(H2,37,41)(H,38,42)(H,39,43)/t13-,22-,23-,25+,29+/m0/s1
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Hudson Biopharma Inc.

US Patent


Assay Description
Test compounds (12.34 uM stock in DMSO) were diluted three fold in series in DMSO and 2 ul per well were added into 384-well polypropylene plates (Ma...


Citation and Details
More data for this
Ligand-Target Pair
Casein kinase I/MDM2


(Homo sapiens (human))
BDBM254012
PNG
(Preparation of racemic 4-[(2'R,3R,3'S,5'S)-6-chlor...)
Show SMILES COc1cc(ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)CF)[C@]2(C1c1cccc(Cl)c1F)C(=O)Nc1cc(Cl)ccc21)C(O)=O
Show InChI InChI=1S/C31H29Cl2F2N3O5/c1-30(2,14-34)13-23-31(18-9-8-16(32)12-21(18)37-29(31)42)24(17-5-4-6-19(33)25(17)35)26(38-23)27(39)36-20-10-7-15(28(40)41)11-22(20)43-3/h4-12,23-24,26,38H,13-14H2,1-3H3,(H,36,39)(H,37,42)(H,40,41)/t23-,24?,26+,31+/m0/s1
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Hudson Biopharma Inc.

US Patent


Assay Description
Test compounds (12.34 uM stock in DMSO) were diluted three fold in series in DMSO and 2 ul per well were added into 384-well polypropylene plates (Ma...


Citation and Details
More data for this
Ligand-Target Pair
Casein kinase I/MDM2


(Homo sapiens (human))
BDBM254016
PNG
(Preparation of chiral ethyl-4-[[(2'R,3'R,3'S,5'S)-...)
Show SMILES CCOC(=O)c1ccc(NC(=O)[C@@H]2N[C@@H](C[C@@H](C)C(F)(F)F)[C@]3(C2c2cccc(Cl)c2F)C(=O)Nc2cc(Cl)ccc32)c(OC)c1
Show InChI InChI=1S/C32H29Cl2F4N3O5/c1-4-46-29(43)16-8-11-21(23(13-16)45-3)39-28(42)27-25(18-6-5-7-20(34)26(18)35)31(24(41-27)12-15(2)32(36,37)38)19-10-9-17(33)14-22(19)40-30(31)44/h5-11,13-15,24-25,27,41H,4,12H2,1-3H3,(H,39,42)(H,40,44)/t15-,24+,25?,27-,31-/m1/s1
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Hudson Biopharma Inc.

US Patent


Assay Description
Test compounds (12.34 uM stock in DMSO) were diluted three fold in series in DMSO and 2 ul per well were added into 384-well polypropylene plates (Ma...


Citation and Details
More data for this
Ligand-Target Pair
Casein kinase I/MDM2


(Homo sapiens (human))
BDBM254008
PNG
(Preparation of racemic 4-[[(2''R,3R,3''S,5''S)-6-c...)
Show SMILES COc1cc(ccc1NC(=O)[C@@H]1N[C@@H](C[C@H](C)C(F)(F)F)[C@]2([C@H]1c1cccc(Cl)c1F)C(=O)Nc1cc(Cl)ccc21)C(O)=O
Show InChI InChI=1S/C30H25Cl2F4N3O5/c1-13(30(34,35)36)10-22-29(17-8-7-15(31)12-20(17)38-28(29)43)23(16-4-3-5-18(32)24(16)33)25(39-22)26(40)37-19-9-6-14(27(41)42)11-21(19)44-2/h3-9,11-13,22-23,25,39H,10H2,1-2H3,(H,37,40)(H,38,43)(H,41,42)/t13-,22-,23-,25+,29+/m0/s1
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Hudson Biopharma Inc.

US Patent


Assay Description
Test compounds (12.34 uM stock in DMSO) were diluted three fold in series in DMSO and 2 ul per well were added into 384-well polypropylene plates (Ma...


Citation and Details
More data for this
Ligand-Target Pair
Casein kinase I/MDM2


(Homo sapiens (human))
BDBM254023
PNG
(Preparation of racemic 6-chloro-4'-(3-chloro-2-flu...)
Show SMILES COc1cc(ccc1NC(=O)[C@@H]1N[C@@H](CC2(CF)CC2)C2([C@H]1c1cccc(Cl)c1F)C(=O)Nc1cc(Cl)ccc21)C(N)=O
Show InChI InChI=1S/C31H28Cl2F2N4O4/c1-43-22-11-15(27(36)40)5-8-20(22)37-28(41)26-24(17-3-2-4-19(33)25(17)35)31(23(39-26)13-30(14-34)9-10-30)18-7-6-16(32)12-21(18)38-29(31)42/h2-8,11-12,23-24,26,39H,9-10,13-14H2,1H3,(H2,36,40)(H,37,41)(H,38,42)/t23-,24-,26+,31?/m0/s1
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Hudson Biopharma Inc.

US Patent


Assay Description
Test compounds (12.34 uM stock in DMSO) were diluted three fold in series in DMSO and 2 ul per well were added into 384-well polypropylene plates (Ma...


Citation and Details
More data for this
Ligand-Target Pair
Casein kinase I/MDM2


(Homo sapiens (human))
BDBM254011
PNG
(Preparation of racemic (2''R,3R,3''S,5''S)-N-(4-ca...)
Show SMILES COc1cc(ccc1NC(=O)[C@@H]1N[C@@H](C[C@@H](C)C(F)(F)F)[C@]2([C@H]1c1cccc(Cl)c1F)C(=O)Nc1cc(Cl)ccc21)C(N)=O
Show InChI InChI=1S/C30H26Cl2F4N4O4/c1-13(30(34,35)36)10-22-29(17-8-7-15(31)12-20(17)39-28(29)43)23(16-4-3-5-18(32)24(16)33)25(40-22)27(42)38-19-9-6-14(26(37)41)11-21(19)44-2/h3-9,11-13,22-23,25,40H,10H2,1-2H3,(H2,37,41)(H,38,42)(H,39,43)/t13-,22+,23+,25-,29-/m1/s1
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Hudson Biopharma Inc.

US Patent


Assay Description
Test compounds (12.34 uM stock in DMSO) were diluted three fold in series in DMSO and 2 ul per well were added into 384-well polypropylene plates (Ma...


Citation and Details
More data for this
Ligand-Target Pair
Casein kinase I/MDM2


(Homo sapiens (human))
BDBM254025
PNG
(Preparation of chiral (2'R,3R,3'S,5'S)-N-(4-carbam...)
Show SMILES COc1cc(ccc1NC(=O)[C@@H]1N[C@@H](CC2(CF)CC2)[C@]2([C@H]1c1cccc(Cl)c1F)C(=O)Nc1cc(Cl)ccc21)C(N)=O
Show InChI InChI=1S/C31H28Cl2F2N4O4/c1-43-22-11-15(27(36)40)5-8-20(22)37-28(41)26-24(17-3-2-4-19(33)25(17)35)31(23(39-26)13-30(14-34)9-10-30)18-7-6-16(32)12-21(18)38-29(31)42/h2-8,11-12,23-24,26,39H,9-10,13-14H2,1H3,(H2,36,40)(H,37,41)(H,38,42)/t23-,24-,26+,31+/m0/s1
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Hudson Biopharma Inc.

US Patent


Assay Description
Test compounds (12.34 uM stock in DMSO) were diluted three fold in series in DMSO and 2 ul per well were added into 384-well polypropylene plates (Ma...


Citation and Details
More data for this
Ligand-Target Pair
Casein kinase I/MDM2


(Homo sapiens (human))
BDBM254010
PNG
(Preparation of racemic (2''R,3R,3''S,5''S)-N-(4-ca...)
Show SMILES COc1cc(ccc1NC(=O)[C@@H]1N[C@@H](C[C@H](C)C(F)(F)F)[C@]2([C@H]1c1cccc(Cl)c1F)C(=O)Nc1cc(Cl)ccc21)C(N)=O
Show InChI InChI=1S/C30H26Cl2F4N4O4/c1-13(30(34,35)36)10-22-29(17-8-7-15(31)12-20(17)39-28(29)43)23(16-4-3-5-18(32)24(16)33)25(40-22)27(42)38-19-9-6-14(26(37)41)11-21(19)44-2/h3-9,11-13,22-23,25,40H,10H2,1-2H3,(H2,37,41)(H,38,42)(H,39,43)/t13-,22-,23-,25+,29+/m0/s1
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Hudson Biopharma Inc.

US Patent


Assay Description
Test compounds (12.34 uM stock in DMSO) were diluted three fold in series in DMSO and 2 ul per well were added into 384-well polypropylene plates (Ma...


Citation and Details
More data for this
Ligand-Target Pair
Casein kinase I/MDM2


(Homo sapiens (human))
BDBM254009
PNG
(Preparation of racemic 4-[[(2''R,3R,3''S,5''S)-6-c...)
Show SMILES COc1cc(ccc1NC(=O)[C@@H]1N[C@@H](C[C@@H](C)C(F)(F)F)[C@]2([C@H]1c1cccc(Cl)c1F)C(=O)Nc1cc(Cl)ccc21)C(O)=O
Show InChI InChI=1S/C30H25Cl2F4N3O5/c1-13(30(34,35)36)10-22-29(17-8-7-15(31)12-20(17)38-28(29)43)23(16-4-3-5-18(32)24(16)33)25(39-22)26(40)37-19-9-6-14(27(41)42)11-21(19)44-2/h3-9,11-13,22-23,25,39H,10H2,1-2H3,(H,37,40)(H,38,43)(H,41,42)/t13-,22+,23+,25-,29-/m1/s1
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Hudson Biopharma Inc.

US Patent


Assay Description
Test compounds (12.34 uM stock in DMSO) were diluted three fold in series in DMSO and 2 ul per well were added into 384-well polypropylene plates (Ma...


Citation and Details
More data for this
Ligand-Target Pair
Casein kinase I/MDM2


(Homo sapiens (human))
BDBM254022
PNG
(Preparation of racemic 4-{[6-chloro-4'-(3-chloro-2...)
Show SMILES COc1cc(ccc1NC(=O)[C@@H]1N[C@@H](CC2(CF)CC2)C2([C@H]1c1cccc(Cl)c1F)C(=O)Nc1cc(Cl)ccc21)C(O)=O
Show InChI InChI=1S/C31H27Cl2F2N3O5/c1-43-22-11-15(28(40)41)5-8-20(22)36-27(39)26-24(17-3-2-4-19(33)25(17)35)31(23(38-26)13-30(14-34)9-10-30)18-7-6-16(32)12-21(18)37-29(31)42/h2-8,11-12,23-24,26,38H,9-10,13-14H2,1H3,(H,36,39)(H,37,42)(H,40,41)/t23-,24-,26+,31?/m0/s1
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Hudson Biopharma Inc.

US Patent


Assay Description
Test compounds (12.34 uM stock in DMSO) were diluted three fold in series in DMSO and 2 ul per well were added into 384-well polypropylene plates (Ma...


Citation and Details
More data for this
Ligand-Target Pair
Casein kinase I/MDM2


(Homo sapiens (human))
BDBM254024
PNG
(Preparation of chiral 4-[[(2'R,3R,3'S,5'S)-6-chlor...)
Show SMILES COc1cc(ccc1NC(=O)[C@@H]1N[C@@H](CC2(CF)CC2)[C@]2([C@H]1c1cccc(Cl)c1F)C(=O)Nc1cc(Cl)ccc21)C(O)=O
Show InChI InChI=1S/C31H27Cl2F2N3O5/c1-43-22-11-15(28(40)41)5-8-20(22)36-27(39)26-24(17-3-2-4-19(33)25(17)35)31(23(38-26)13-30(14-34)9-10-30)18-7-6-16(32)12-21(18)37-29(31)42/h2-8,11-12,23-24,26,38H,9-10,13-14H2,1H3,(H,36,39)(H,37,42)(H,40,41)/t23-,24-,26+,31+/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

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DrugBank
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AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 7.20n/an/an/an/an/an/a



Hudson Biopharma Inc.

US Patent


Assay Description
Test compounds (12.34 uM stock in DMSO) were diluted three fold in series in DMSO and 2 ul per well were added into 384-well polypropylene plates (Ma...


Citation and Details
More data for this
Ligand-Target Pair
Casein kinase I/MDM2


(Homo sapiens (human))
BDBM254021
PNG
(Preparation of racemic 4-{[6-chloro-4'-(3-chloro-2...)
Show SMILES COC(=O)c1ccc(NC(=O)[C@@H]2N[C@@H](CC3(CF)CC3)C3([C@H]2c2cccc(Cl)c2F)C(=O)Nc2cc(Cl)ccc32)c(OC)c1
Show InChI InChI=1S/C32H29Cl2F2N3O5/c1-43-23-12-16(29(41)44-2)6-9-21(23)37-28(40)27-25(18-4-3-5-20(34)26(18)36)32(24(39-27)14-31(15-35)10-11-31)19-8-7-17(33)13-22(19)38-30(32)42/h3-9,12-13,24-25,27,39H,10-11,14-15H2,1-2H3,(H,37,40)(H,38,42)/t24-,25-,27+,32?/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 7.20n/an/an/an/an/an/a



Hudson Biopharma Inc.

US Patent


Assay Description
Test compounds (12.34 uM stock in DMSO) were diluted three fold in series in DMSO and 2 ul per well were added into 384-well polypropylene plates (Ma...


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