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Patent code US10689395

Compile Data Set for Download or QSAR
Found 14 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
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM448084
PNG
(US10689395, Compound k)
Show SMILES CCNC(=O)C[C@H]1N=C(c2c(C)c(C)sc2-c2cn(C)c(=O)cc12)c1ccc(cc1)C#N
Show InChI InChI=1S/C25H24N4O2S/c1-5-27-21(30)11-20-18-10-22(31)29(4)13-19(18)25-23(14(2)15(3)32-25)24(28-20)17-8-6-16(12-26)7-9-17/h6-10,13,20H,5,11H2,1-4H3,(H,27,30)/t20-/m1/s1
PDB

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n/an/a<0.5n/an/an/an/an/an/a



JUBILANT BIOSYS LIMITED

US Patent


Assay Description
Compounds were diluted by step-down dilution method (final concentration of DMSO was 1%) and added to the wells of a 384 well opti plate at desired c...


US Patent US10689395 (2020)

More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM448091
PNG
(US10689395, Compound bb)
Show SMILES CCNC(=O)CC1OC(c2c(C)c(C)sc2-c2cn(C)c(=O)cc12)c1ccc(Cl)cc1
Show InChI InChI=1S/C24H25ClN2O3S/c1-5-26-20(28)11-19-17-10-21(29)27(4)12-18(17)24-22(13(2)14(3)31-24)23(30-19)15-6-8-16(25)9-7-15/h6-10,12,19,23H,5,11H2,1-4H3,(H,26,28)
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JUBILANT BIOSYS LIMITED

US Patent


Assay Description
Compounds were diluted by step-down dilution method (final concentration of DMSO was 1%) and added to the wells of a 384 well opti plate at desired c...


US Patent US10689395 (2020)

More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM448086
PNG
(US10689395, Compound m)
Show SMILES CCNC(=O)CC1N=C(c2nc(C)sc2-c2cn(C)c(=O)cc12)c1ccc(Cl)cc1
Show InChI InChI=1S/C22H21ClN4O2S/c1-4-24-18(28)10-17-15-9-19(29)27(3)11-16(15)22-21(25-12(2)30-22)20(26-17)13-5-7-14(23)8-6-13/h5-9,11,17H,4,10H2,1-3H3,(H,24,28)
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JUBILANT BIOSYS LIMITED

US Patent


Assay Description
Compounds were diluted by step-down dilution method (final concentration of DMSO was 1%) and added to the wells of a 384 well opti plate at desired c...


US Patent US10689395 (2020)

More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM448094
PNG
(US10689395, Compound ll)
Show SMILES CCNC(=O)CC1OC(c2c(cnn2C)-c2cn(C)c(=O)cc12)c1ccc(Cl)cc1
Show InChI InChI=1S/C22H23ClN4O3/c1-4-24-19(28)10-18-15-9-20(29)26(2)12-17(15)16-11-25-27(3)21(16)22(30-18)13-5-7-14(23)8-6-13/h5-9,11-12,18,22H,4,10H2,1-3H3,(H,24,28)
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JUBILANT BIOSYS LIMITED

US Patent


Assay Description
Compounds were diluted by step-down dilution method (final concentration of DMSO was 1%) and added to the wells of a 384 well opti plate at desired c...


US Patent US10689395 (2020)

More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM448092
PNG
(US10689395, Compound ee)
Show SMILES Cc1sc-2c(C(OC(CC(N)=O)c3cc(=O)n(C)cc-23)c2ccc(Cl)cc2)c1C
Show InChI InChI=1S/C22H21ClN2O3S/c1-11-12(2)29-22-16-10-25(3)19(27)8-15(16)17(9-18(24)26)28-21(20(11)22)13-4-6-14(23)7-5-13/h4-8,10,17,21H,9H2,1-3H3,(H2,24,26)
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JUBILANT BIOSYS LIMITED

US Patent


Assay Description
Compounds were diluted by step-down dilution method (final concentration of DMSO was 1%) and added to the wells of a 384 well opti plate at desired c...


US Patent US10689395 (2020)

More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM448075
PNG
(US10689395, Compound e)
Show SMILES Cc1sc-2c(c1C)C(=NC(CC(N)=O)c1cc(=O)n(C)cc-21)c1ccc(Cl)cc1
Show InChI InChI=1S/C22H20ClN3O2S/c1-11-12(2)29-22-16-10-26(3)19(28)8-15(16)17(9-18(24)27)25-21(20(11)22)13-4-6-14(23)7-5-13/h4-8,10,17H,9H2,1-3H3,(H2,24,27)
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JUBILANT BIOSYS LIMITED

US Patent


Assay Description
Compounds were diluted by step-down dilution method (final concentration of DMSO was 1%) and added to the wells of a 384 well opti plate at desired c...


US Patent US10689395 (2020)

More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM448088
PNG
(US10689395, Compound t)
Show SMILES CCNC(=O)CC1N=C(c2ccc(Cl)cc2)c2cc(OC)ncc2-c2cn(C)c(=O)cc12
Show InChI InChI=1S/C24H23ClN4O3/c1-4-26-21(30)11-20-16-10-23(31)29(2)13-19(16)18-12-27-22(32-3)9-17(18)24(28-20)14-5-7-15(25)8-6-14/h5-10,12-13,20H,4,11H2,1-3H3,(H,26,30)
PDB

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JUBILANT BIOSYS LIMITED

US Patent


Assay Description
Compounds were diluted by step-down dilution method (final concentration of DMSO was 1%) and added to the wells of a 384 well opti plate at desired c...


US Patent US10689395 (2020)

More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM448070
PNG
(US10689395, Compound b)
Show SMILES CCNC(=O)CC1N=C(c2c(C)c(C)sc2-c2cn(C)c(=O)cc12)c1ccc(Cl)cc1
Show InChI InChI=1S/C24H24ClN3O2S/c1-5-26-20(29)11-19-17-10-21(30)28(4)12-18(17)24-22(13(2)14(3)31-24)23(27-19)15-6-8-16(25)9-7-15/h6-10,12,19H,5,11H2,1-4H3,(H,26,29)
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n/an/a 2.20n/an/an/an/an/an/a



JUBILANT BIOSYS LIMITED

US Patent


Assay Description
Compounds were diluted by step-down dilution method (final concentration of DMSO was 1%) and added to the wells of a 384 well opti plate at desired c...


US Patent US10689395 (2020)

More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM448090
PNG
(US10689395, Compound z)
Show SMILES CCNC(=O)C[C@@H]1N=C(c2c(cnn2C)-c2cn(C)c(=O)cc12)c1ccc(Cl)cc1
Show InChI InChI=1S/C22H22ClN5O2/c1-4-24-19(29)10-18-15-9-20(30)27(2)12-17(15)16-11-25-28(3)22(16)21(26-18)13-5-7-14(23)8-6-13/h5-9,11-12,18H,4,10H2,1-3H3,(H,24,29)/t18-/m0/s1
PDB

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JUBILANT BIOSYS LIMITED

US Patent


Assay Description
Compounds were diluted by step-down dilution method (final concentration of DMSO was 1%) and added to the wells of a 384 well opti plate at desired c...


US Patent US10689395 (2020)

More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM448087
PNG
(US10689395, Compound r)
Show SMILES CCNC(=O)CC1N=C(CC2CC2)c2c(C)c(C)sc2-c2cn(C)c(=O)cc12
Show InChI InChI=1S/C22H27N3O2S/c1-5-23-19(26)10-17-15-9-20(27)25(4)11-16(15)22-21(12(2)13(3)28-22)18(24-17)8-14-6-7-14/h9,11,14,17H,5-8,10H2,1-4H3,(H,23,26)
PDB

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JUBILANT BIOSYS LIMITED

US Patent


Assay Description
Compounds were diluted by step-down dilution method (final concentration of DMSO was 1%) and added to the wells of a 384 well opti plate at desired c...


US Patent US10689395 (2020)

More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM448089
PNG
(US10689395, Compound w)
Show SMILES CCOC(=O)CC1N=C(c2c(cnn2C)-c2cn(C)c(=O)cc12)c1ccc(Cl)cc1
Show InChI InChI=1S/C22H21ClN4O3/c1-4-30-20(29)10-18-15-9-19(28)26(2)12-17(15)16-11-24-27(3)22(16)21(25-18)13-5-7-14(23)8-6-13/h5-9,11-12,18H,4,10H2,1-3H3
PDB

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JUBILANT BIOSYS LIMITED

US Patent


Assay Description
Compounds were diluted by step-down dilution method (final concentration of DMSO was 1%) and added to the wells of a 384 well opti plate at desired c...


US Patent US10689395 (2020)

More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM448093
PNG
(US10689395, Compound hh)
Show SMILES Cc1sc-2c(C(OC(CCO)c3cc(=O)n(C)cc-23)c2ccc(Cl)cc2)c1C
Show InChI InChI=1S/C22H22ClNO3S/c1-12-13(2)28-22-17-11-24(3)19(26)10-16(17)18(8-9-25)27-21(20(12)22)14-4-6-15(23)7-5-14/h4-7,10-11,18,21,25H,8-9H2,1-3H3
PDB

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JUBILANT BIOSYS LIMITED

US Patent


Assay Description
Compounds were diluted by step-down dilution method (final concentration of DMSO was 1%) and added to the wells of a 384 well opti plate at desired c...


US Patent US10689395 (2020)

More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM448082
PNG
(US10689395, Compound h)
Show SMILES Cc1sc-2c(c1C)C(=NC(CC(=O)Nc1ccc(O)cc1)c1cc(=O)n(C)cc-21)c1ccc(Cl)cc1
Show InChI InChI=1S/C28H24ClN3O3S/c1-15-16(2)36-28-22-14-32(3)25(35)12-21(22)23(13-24(34)30-19-8-10-20(33)11-9-19)31-27(26(15)28)17-4-6-18(29)7-5-17/h4-12,14,23,33H,13H2,1-3H3,(H,30,34)
PDB

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JUBILANT BIOSYS LIMITED

US Patent


Assay Description
Compounds were diluted by step-down dilution method (final concentration of DMSO was 1%) and added to the wells of a 384 well opti plate at desired c...


US Patent US10689395 (2020)

More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM448085
PNG
(US10689395, Compound l)
Show SMILES CCOC(=O)CC1N=C(c2nc(C)sc2-c2cn(C)c(=O)cc12)c1ccc(Cl)cc1
Show InChI InChI=1S/C22H20ClN3O3S/c1-4-29-19(28)10-17-15-9-18(27)26(3)11-16(15)22-21(24-12(2)30-22)20(25-17)13-5-7-14(23)8-6-13/h5-9,11,17H,4,10H2,1-3H3
PDB

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JUBILANT BIOSYS LIMITED

US Patent


Assay Description
Compounds were diluted by step-down dilution method (final concentration of DMSO was 1%) and added to the wells of a 384 well opti plate at desired c...


US Patent US10689395 (2020)

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