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Patent code US10414734

Compile Data Set for Download or QSAR
Found 32 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
IDH1 R132H


(Homo sapiens (Human))
BDBM413502
PNG
(4-(6-methoxy-2-{[4-(trifluoromethoxy)phenyl]amino}...)
Show SMILES COc1cc2n([C@H]3C[C@@H](C)CC(C)(C)C3)c(Nc3ccc(OC(F)(F)F)cc3)nc2cc1CCC(C)(C)O
Show InChI InChI=1S/C29H38F3N3O3/c1-18-13-21(17-27(2,3)16-18)35-24-15-25(37-6)19(11-12-28(4,5)36)14-23(24)34-26(35)33-20-7-9-22(10-8-20)38-29(30,31)32/h7-10,14-15,18,21,36H,11-13,16-17H2,1-6H3,(H,33,34)/t18-,21+/m1/s1
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n/an/a 10n/an/an/an/an/an/a



BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
mIDH1 catalyzes the NADPH-dependent reduction of alpha-ketoglutarate (α-KG) to (2R)-2-hydroxyglutarate (2-HG). NADPH consumption was measured by...


US Patent US10414734 (2019)


BindingDB Entry DOI: 10.7270/Q2028TXC
More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (Human))
BDBM413497
PNG
(US10414734, Example 2-9-2)
Show SMILES COc1cc2n([C@H]3C[C@@H](C)CC(C)(C)C3)c(Nc3ccc(OC(F)(F)F)cc3)nc2cc1CC(C)(C)O
Show InChI InChI=1S/C28H36F3N3O3/c1-17-11-20(16-26(2,3)14-17)34-23-13-24(36-6)18(15-27(4,5)35)12-22(23)33-25(34)32-19-7-9-21(10-8-19)37-28(29,30)31/h7-10,12-13,17,20,35H,11,14-16H2,1-6H3,(H,32,33)/t17-,20+/m1/s1
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n/an/a 10n/an/an/an/an/an/a



BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
mIDH1 catalyzes the NADPH-dependent reduction of alpha-ketoglutarate (α-KG) to (2R)-2-hydroxyglutarate (2-HG). NADPH consumption was measured by...


US Patent US10414734 (2019)


BindingDB Entry DOI: 10.7270/Q2028TXC
More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (Human))
BDBM413494
PNG
(US10414734, Example 2-8-2)
Show SMILES C[C@@H]1C[C@@H](CC(C)(C)C1)n1c(Nc2ccc(OC(F)(F)F)cc2)nc2cc(CC(C)(C)O)c(C)cc12
Show InChI InChI=1S/C28H36F3N3O2/c1-17-11-21(16-26(3,4)14-17)34-24-12-18(2)19(15-27(5,6)35)13-23(24)33-25(34)32-20-7-9-22(10-8-20)36-28(29,30)31/h7-10,12-13,17,21,35H,11,14-16H2,1-6H3,(H,32,33)/t17-,21+/m1/s1
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n/an/a 10n/an/an/an/an/an/a



BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
mIDH1 catalyzes the NADPH-dependent reduction of alpha-ketoglutarate (α-KG) to (2R)-2-hydroxyglutarate (2-HG). NADPH consumption was measured by...


US Patent US10414734 (2019)


BindingDB Entry DOI: 10.7270/Q2028TXC
More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (Human))
BDBM413489
PNG
(2-(6-methoxy-2-{[4-(trifluoromethoxy)phenyl]amino}...)
Show SMILES COc1cc2n([C@H]3C[C@@H](C)CC(C)(C)C3)c(Nc3ccc(OC(F)(F)F)cc3)nc2cc1C(C)(C)O
Show InChI InChI=1S/C27H34F3N3O3/c1-16-11-18(15-25(2,3)14-16)33-22-13-23(35-6)20(26(4,5)34)12-21(22)32-24(33)31-17-7-9-19(10-8-17)36-27(28,29)30/h7-10,12-13,16,18,34H,11,14-15H2,1-6H3,(H,31,32)/t16-,18+/m1/s1
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n/an/a 20n/an/an/an/an/an/a



BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
mIDH1 catalyzes the NADPH-dependent reduction of alpha-ketoglutarate (α-KG) to (2R)-2-hydroxyglutarate (2-HG). NADPH consumption was measured by...


US Patent US10414734 (2019)


BindingDB Entry DOI: 10.7270/Q2028TXC
More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (Human))
BDBM413491
PNG
(2-(6-methoxy-2-{[4-(trifluoromethoxy)phenyl]amino}...)
Show SMILES COc1cc2n([C@@H]3C[C@H](C)CC(C)(C)C3)c(Nc3ccc(OC(F)(F)F)cc3)nc2cc1C(C)(C)O
Show InChI InChI=1S/C27H34F3N3O3/c1-16-11-18(15-25(2,3)14-16)33-22-13-23(35-6)20(26(4,5)34)12-21(22)32-24(33)31-17-7-9-19(10-8-17)36-27(28,29)30/h7-10,12-13,16,18,34H,11,14-15H2,1-6H3,(H,31,32)/t16-,18+/m0/s1
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n/an/a 20n/an/an/an/an/an/a



BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
mIDH1 catalyzes the NADPH-dependent reduction of alpha-ketoglutarate (α-KG) to (2R)-2-hydroxyglutarate (2-HG). NADPH consumption was measured by...


US Patent US10414734 (2019)


BindingDB Entry DOI: 10.7270/Q2028TXC
More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (Human))
BDBM413481
PNG
(2-(6-methyl-2-{[4-(trifluoromethoxy)phenyl]amino}-...)
Show SMILES C[C@H]1C[C@H](CC(C)(C)C1)n1c(Nc2ccc(OC(F)(F)F)cc2)nc2cc(c(C)cc12)C(C)(C)O
Show InChI InChI=1S/C27H34F3N3O2/c1-16-11-19(15-25(3,4)14-16)33-23-12-17(2)21(26(5,6)34)13-22(23)32-24(33)31-18-7-9-20(10-8-18)35-27(28,29)30/h7-10,12-13,16,19,34H,11,14-15H2,1-6H3,(H,31,32)/t16-,19+/m0/s1
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n/an/a 20n/an/an/an/an/an/a



BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
mIDH1 catalyzes the NADPH-dependent reduction of alpha-ketoglutarate (α-KG) to (2R)-2-hydroxyglutarate (2-HG). NADPH consumption was measured by...


US Patent US10414734 (2019)


BindingDB Entry DOI: 10.7270/Q2028TXC
More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (Human))
BDBM413495
PNG
(US10414734, Example 2-9 | US10414734, Example 2-9-...)
Show SMILES COc1cc2n([C@@H]3C[C@H](C)CC(C)(C)C3)c(Nc3ccc(OC(F)(F)F)cc3)nc2cc1CC(C)(C)O
Show InChI InChI=1S/C28H36F3N3O3/c1-17-11-20(16-26(2,3)14-17)34-23-13-24(36-6)18(15-27(4,5)35)12-22(23)33-25(34)32-19-7-9-21(10-8-19)37-28(29,30)31/h7-10,12-13,17,20,35H,11,14-16H2,1-6H3,(H,32,33)/t17-,20+/m0/s1
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n/an/a 20n/an/an/an/an/an/a



BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
mIDH1 catalyzes the NADPH-dependent reduction of alpha-ketoglutarate (α-KG) to (2R)-2-hydroxyglutarate (2-HG). NADPH consumption was measured by...


US Patent US10414734 (2019)


BindingDB Entry DOI: 10.7270/Q2028TXC
More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (Human))
BDBM413485
PNG
((6-methoxy-2-{[4-(trifluoromethoxy)phenyl]amino}-1...)
Show SMILES COc1cc2n([C@H]3C[C@@H](C)CC(C)(C)C3)c(Nc3ccc(OC(F)(F)F)cc3)nc2cc1CO
Show InChI InChI=1S/C25H30F3N3O3/c1-15-9-18(13-24(2,3)12-15)31-21-11-22(33-4)16(14-32)10-20(21)30-23(31)29-17-5-7-19(8-6-17)34-25(26,27)28/h5-8,10-11,15,18,32H,9,12-14H2,1-4H3,(H,29,30)/t15-,18+/m1/s1
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n/an/a 20n/an/an/an/an/an/a



BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
mIDH1 catalyzes the NADPH-dependent reduction of alpha-ketoglutarate (α-KG) to (2R)-2-hydroxyglutarate (2-HG). NADPH consumption was measured by...


US Patent US10414734 (2019)


BindingDB Entry DOI: 10.7270/Q2028TXC
More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (Human))
BDBM413485
PNG
((6-methoxy-2-{[4-(trifluoromethoxy)phenyl]amino}-1...)
Show SMILES COc1cc2n([C@H]3C[C@@H](C)CC(C)(C)C3)c(Nc3ccc(OC(F)(F)F)cc3)nc2cc1CO
Show InChI InChI=1S/C25H30F3N3O3/c1-15-9-18(13-24(2,3)12-15)31-21-11-22(33-4)16(14-32)10-20(21)30-23(31)29-17-5-7-19(8-6-17)34-25(26,27)28/h5-8,10-11,15,18,32H,9,12-14H2,1-4H3,(H,29,30)/t15-,18+/m1/s1
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n/an/a 20n/an/an/an/an/an/a



BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
mIDH1 catalyzes the NADPH-dependent reduction of alpha-ketoglutarate (α-KG) to (2R)-2-hydroxyglutarate (2-HG). NADPH consumption was measured by...


US Patent US10414734 (2019)


BindingDB Entry DOI: 10.7270/Q2028TXC
More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (Human))
BDBM413495
PNG
(US10414734, Example 2-9 | US10414734, Example 2-9-...)
Show SMILES COc1cc2n([C@@H]3C[C@H](C)CC(C)(C)C3)c(Nc3ccc(OC(F)(F)F)cc3)nc2cc1CC(C)(C)O
Show InChI InChI=1S/C28H36F3N3O3/c1-17-11-20(16-26(2,3)14-17)34-23-13-24(36-6)18(15-27(4,5)35)12-22(23)33-25(34)32-19-7-9-21(10-8-19)37-28(29,30)31/h7-10,12-13,17,20,35H,11,14-16H2,1-6H3,(H,32,33)/t17-,20+/m0/s1
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n/an/a 30n/an/an/an/an/an/a



BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
mIDH1 catalyzes the NADPH-dependent reduction of alpha-ketoglutarate (α-KG) to (2R)-2-hydroxyglutarate (2-HG). NADPH consumption was measured by...


US Patent US10414734 (2019)


BindingDB Entry DOI: 10.7270/Q2028TXC
More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (Human))
BDBM413492
PNG
(US10414734, Example 2-8 | US10414734, Example 2-8-...)
Show SMILES C[C@H]1C[C@H](CC(C)(C)C1)n1c(Nc2ccc(OC(F)(F)F)cc2)nc2cc(CC(C)(C)O)c(C)cc12
Show InChI InChI=1S/C28H36F3N3O2/c1-17-11-21(16-26(3,4)14-17)34-24-12-18(2)19(15-27(5,6)35)13-23(24)33-25(34)32-20-7-9-22(10-8-20)36-28(29,30)31/h7-10,12-13,17,21,35H,11,14-16H2,1-6H3,(H,32,33)/t17-,21+/m0/s1
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n/an/a 30n/an/an/an/an/an/a



BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
mIDH1 catalyzes the NADPH-dependent reduction of alpha-ketoglutarate (α-KG) to (2R)-2-hydroxyglutarate (2-HG). NADPH consumption was measured by...


US Patent US10414734 (2019)


BindingDB Entry DOI: 10.7270/Q2028TXC
More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (Human))
BDBM413484
PNG
(2,2,2-trifluoro-1-[6-methyl-1-(3,3,5,5-tetramethyl...)
Show SMILES Cc1cc2n(C3CC(C)(C)CC(C)(C)C3)c(Nc3ccc(OC(F)(F)F)cc3)nc2cc1[C@@H](O)C(F)(F)F
Show InChI InChI=1S/C27H31F6N3O2/c1-15-10-21-20(11-19(15)22(37)26(28,29)30)35-23(34-16-6-8-18(9-7-16)38-27(31,32)33)36(21)17-12-24(2,3)14-25(4,5)13-17/h6-11,17,22,37H,12-14H2,1-5H3,(H,34,35)/t22-/m1/s1
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n/an/a 30n/an/an/an/an/an/a



BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
mIDH1 catalyzes the NADPH-dependent reduction of alpha-ketoglutarate (α-KG) to (2R)-2-hydroxyglutarate (2-HG). NADPH consumption was measured by...


US Patent US10414734 (2019)


BindingDB Entry DOI: 10.7270/Q2028TXC
More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (Human))
BDBM413482
PNG
(2-[6-methyl-1-(3,3,5,5-tetramethylcyclohexyl)-2-{[...)
Show SMILES Cc1cc2n(C3CC(C)(C)CC(C)(C)C3)c(Nc3ccc(OC(F)(F)F)cc3)nc2cc1C(C)(C)O
Show InChI InChI=1S/C28H36F3N3O2/c1-17-12-23-22(13-21(17)27(6,7)35)33-24(32-18-8-10-20(11-9-18)36-28(29,30)31)34(23)19-14-25(2,3)16-26(4,5)15-19/h8-13,19,35H,14-16H2,1-7H3,(H,32,33)
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n/an/a 30n/an/an/an/an/an/a



BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
mIDH1 catalyzes the NADPH-dependent reduction of alpha-ketoglutarate (α-KG) to (2R)-2-hydroxyglutarate (2-HG). NADPH consumption was measured by...


US Patent US10414734 (2019)


BindingDB Entry DOI: 10.7270/Q2028TXC
More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (Human))
BDBM413506
PNG
(US10414734, Example 2-15)
Show SMILES CC(C)[C@@H]1CC[C@@H](C)C[C@H]1n1c(Nc2ccc(OC(F)(F)F)cc2)nc2cc(CC(C)(C)O)ccc12
Show InChI InChI=1S/C28H36F3N3O2/c1-17(2)22-12-6-18(3)14-25(22)34-24-13-7-19(16-27(4,5)35)15-23(24)33-26(34)32-20-8-10-21(11-9-20)36-28(29,30)31/h7-11,13,15,17-18,22,25,35H,6,12,14,16H2,1-5H3,(H,32,33)/t18-,22+,25-/m1/s1
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n/an/a 40n/an/an/an/an/an/a



BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
mIDH1 catalyzes the NADPH-dependent reduction of alpha-ketoglutarate (α-KG) to (2R)-2-hydroxyglutarate (2-HG). NADPH consumption was measured by...


US Patent US10414734 (2019)


BindingDB Entry DOI: 10.7270/Q2028TXC
More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (Human))
BDBM413479
PNG
(2-(2-{[4-(trifluoromethoxy)phenyl]amino}-1-[(cis)-...)
Show SMILES C[C@H]1C[C@H](CC(C)(C)C1)n1c(Nc2ccc(OC(F)(F)F)cc2)nc2cc(ccc12)C(C)(C)O
Show InChI InChI=1S/C26H32F3N3O2/c1-16-12-19(15-24(2,3)14-16)32-22-11-6-17(25(4,5)33)13-21(22)31-23(32)30-18-7-9-20(10-8-18)34-26(27,28)29/h6-11,13,16,19,33H,12,14-15H2,1-5H3,(H,30,31)/t16-,19+/m0/s1
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n/an/a 40n/an/an/an/an/an/a



BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
mIDH1 catalyzes the NADPH-dependent reduction of alpha-ketoglutarate (α-KG) to (2R)-2-hydroxyglutarate (2-HG). NADPH consumption was measured by...


US Patent US10414734 (2019)


BindingDB Entry DOI: 10.7270/Q2028TXC
More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (Human))
BDBM413489
PNG
(2-(6-methoxy-2-{[4-(trifluoromethoxy)phenyl]amino}...)
Show SMILES COc1cc2n([C@H]3C[C@@H](C)CC(C)(C)C3)c(Nc3ccc(OC(F)(F)F)cc3)nc2cc1C(C)(C)O
Show InChI InChI=1S/C27H34F3N3O3/c1-16-11-18(15-25(2,3)14-16)33-22-13-23(35-6)20(26(4,5)34)12-21(22)32-24(33)31-17-7-9-19(10-8-17)36-27(28,29)30/h7-10,12-13,16,18,34H,11,14-15H2,1-6H3,(H,31,32)/t16-,18+/m1/s1
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n/an/a 50n/an/an/an/an/an/a



BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
mIDH1 catalyzes the NADPH-dependent reduction of alpha-ketoglutarate (α-KG) to (2R)-2-hydroxyglutarate (2-HG). NADPH consumption was measured by...


US Patent US10414734 (2019)


BindingDB Entry DOI: 10.7270/Q2028TXC
More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (Human))
BDBM413477
PNG
((2-{[4-(trifluoromethoxy)phenyl]amino}-1-[(cis)-3,...)
Show SMILES C[C@@H]1C[C@@H](CC(C)(C)C1)n1c(Nc2ccc(OC(F)(F)F)cc2)nc2cc(CO)ccc12
Show InChI InChI=1S/C24H28F3N3O2/c1-15-10-18(13-23(2,3)12-15)30-21-9-4-16(14-31)11-20(21)29-22(30)28-17-5-7-19(8-6-17)32-24(25,26)27/h4-9,11,15,18,31H,10,12-14H2,1-3H3,(H,28,29)/t15-,18+/m1/s1
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n/an/a 50n/an/an/an/an/an/a



BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
mIDH1 catalyzes the NADPH-dependent reduction of alpha-ketoglutarate (α-KG) to (2R)-2-hydroxyglutarate (2-HG). NADPH consumption was measured by...


US Patent US10414734 (2019)


BindingDB Entry DOI: 10.7270/Q2028TXC
More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (Human))
BDBM413501
PNG
(4-(6-methoxy-2-{[4-(trifluoromethoxy)phenyl]amino}...)
Show SMILES COc1cc2n([C@@H]3C[C@H](C)CC(C)(C)C3)c(Nc3ccc(OC(F)(F)F)cc3)nc2cc1CCC(C)(C)O
Show InChI InChI=1S/C29H38F3N3O3/c1-18-13-21(17-27(2,3)16-18)35-24-15-25(37-6)19(11-12-28(4,5)36)14-23(24)34-26(35)33-20-7-9-22(10-8-20)38-29(30,31)32/h7-10,14-15,18,21,36H,11-13,16-17H2,1-6H3,(H,33,34)/t18-,21+/m0/s1
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n/an/a 50n/an/an/an/an/an/a



BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
mIDH1 catalyzes the NADPH-dependent reduction of alpha-ketoglutarate (α-KG) to (2R)-2-hydroxyglutarate (2-HG). NADPH consumption was measured by...


US Patent US10414734 (2019)


BindingDB Entry DOI: 10.7270/Q2028TXC
More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (Human))
BDBM413507
PNG
(US10414734, Example 2-16)
Show SMILES CC(C)[C@@H]1CC[C@@H](C)C[C@H]1n1c(Nc2ccc(cc2)C(C)C)nc2cc(CC(C)(C)O)ccc12
Show InChI InChI=1S/C30H43N3O/c1-19(2)23-10-12-24(13-11-23)31-29-32-26-17-22(18-30(6,7)34)9-15-27(26)33(29)28-16-21(5)8-14-25(28)20(3)4/h9-13,15,17,19-21,25,28,34H,8,14,16,18H2,1-7H3,(H,31,32)/t21-,25+,28-/m1/s1
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n/an/a 60n/an/an/an/an/an/a



BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
mIDH1 catalyzes the NADPH-dependent reduction of alpha-ketoglutarate (α-KG) to (2R)-2-hydroxyglutarate (2-HG). NADPH consumption was measured by...


US Patent US10414734 (2019)


BindingDB Entry DOI: 10.7270/Q2028TXC
More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (Human))
BDBM413478
PNG
((2-{[4-(trifluoromethoxy)phenyl]amino}-1-[(cis)-3,...)
Show SMILES C[C@H]1C[C@H](CC(C)(C)C1)n1c(Nc2ccc(OC(F)(F)F)cc2)nc2cc(CO)ccc12
Show InChI InChI=1S/C24H28F3N3O2/c1-15-10-18(13-23(2,3)12-15)30-21-9-4-16(14-31)11-20(21)29-22(30)28-17-5-7-19(8-6-17)32-24(25,26)27/h4-9,11,15,18,31H,10,12-14H2,1-3H3,(H,28,29)/t15-,18+/m0/s1
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n/an/a 70n/an/an/an/an/an/a



BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
mIDH1 catalyzes the NADPH-dependent reduction of alpha-ketoglutarate (α-KG) to (2R)-2-hydroxyglutarate (2-HG). NADPH consumption was measured by...


US Patent US10414734 (2019)


BindingDB Entry DOI: 10.7270/Q2028TXC
More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (Human))
BDBM413504
PNG
(2-(1-[(1R,2S,5R)-2-isopropyl-5-methylcyclohexyl]-2...)
Show SMILES CC(C)[C@@H]1CC[C@@H](C)C[C@H]1n1c(Nc2ccc(OC(F)(F)F)cc2)nc2cc(ccc12)C(C)(C)O
Show InChI InChI=1S/C27H34F3N3O2/c1-16(2)21-12-6-17(3)14-24(21)33-23-13-7-18(26(4,5)34)15-22(23)32-25(33)31-19-8-10-20(11-9-19)35-27(28,29)30/h7-11,13,15-17,21,24,34H,6,12,14H2,1-5H3,(H,31,32)/t17-,21+,24-/m1/s1
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n/an/a 80n/an/an/an/an/an/a



BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
mIDH1 catalyzes the NADPH-dependent reduction of alpha-ketoglutarate (α-KG) to (2R)-2-hydroxyglutarate (2-HG). NADPH consumption was measured by...


US Patent US10414734 (2019)


BindingDB Entry DOI: 10.7270/Q2028TXC
More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (Human))
BDBM413480
PNG
(2-(6-methyl-2-{[4-(trifluoromethoxy)phenyl]amino}-...)
Show SMILES C[C@@H]1C[C@@H](CC(C)(C)C1)n1c(Nc2ccc(OC(F)(F)F)cc2)nc2cc(c(C)cc12)C(C)(C)O
Show InChI InChI=1S/C27H34F3N3O2/c1-16-11-19(15-25(3,4)14-16)33-23-12-17(2)21(26(5,6)34)13-22(23)32-24(33)31-18-7-9-20(10-8-18)35-27(28,29)30/h7-10,12-13,16,19,34H,11,14-15H2,1-6H3,(H,31,32)/t16-,19+/m1/s1
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n/an/a 80n/an/an/an/an/an/a



BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
mIDH1 catalyzes the NADPH-dependent reduction of alpha-ketoglutarate (α-KG) to (2R)-2-hydroxyglutarate (2-HG). NADPH consumption was measured by...


US Patent US10414734 (2019)


BindingDB Entry DOI: 10.7270/Q2028TXC
More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (Human))
BDBM413509
PNG
(US10414734, Example 2-18)
Show SMILES CC(C)[C@@H]1CC[C@@H](C)C[C@H]1n1c(Nc2ccc(OC(F)(F)F)cc2)nc2cc(CCC(C)(C)O)ccc12
Show InChI InChI=1S/C29H38F3N3O2/c1-18(2)23-12-6-19(3)16-26(23)35-25-13-7-20(14-15-28(4,5)36)17-24(25)34-27(35)33-21-8-10-22(11-9-21)37-29(30,31)32/h7-11,13,17-19,23,26,36H,6,12,14-16H2,1-5H3,(H,33,34)/t19-,23+,26-/m1/s1
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n/an/a 100n/an/an/an/an/an/a



BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
mIDH1 catalyzes the NADPH-dependent reduction of alpha-ketoglutarate (α-KG) to (2R)-2-hydroxyglutarate (2-HG). NADPH consumption was measured by...


US Patent US10414734 (2019)


BindingDB Entry DOI: 10.7270/Q2028TXC
More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (Human))
BDBM413488
PNG
((6-methoxy-2-{[4-(trifluoromethoxy)phenyl]amino}-1...)
Show SMILES COc1cc2n([C@@H]3C[C@H](C)CC(C)(C)C3)c(Nc3ccc(OC(F)(F)F)cc3)nc2cc1CO
Show InChI InChI=1S/C25H30F3N3O3/c1-15-9-18(13-24(2,3)12-15)31-21-11-22(33-4)16(14-32)10-20(21)30-23(31)29-17-5-7-19(8-6-17)34-25(26,27)28/h5-8,10-11,15,18,32H,9,12-14H2,1-4H3,(H,29,30)/t15-,18+/m0/s1
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n/an/a 110n/an/an/an/an/an/a



BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
mIDH1 catalyzes the NADPH-dependent reduction of alpha-ketoglutarate (α-KG) to (2R)-2-hydroxyglutarate (2-HG). NADPH consumption was measured by...


US Patent US10414734 (2019)


BindingDB Entry DOI: 10.7270/Q2028TXC
More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (Human))
BDBM413505
PNG
(US10414734, Example 2-14)
Show SMILES CC(C)[C@@H]1CC[C@@H](C)C[C@H]1n1c(Nc2ccc(cc2)C(C)C)nc2cc(ccc12)C(C)(C)O
Show InChI InChI=1S/C29H41N3O/c1-18(2)21-9-12-23(13-10-21)30-28-31-25-17-22(29(6,7)33)11-15-26(25)32(28)27-16-20(5)8-14-24(27)19(3)4/h9-13,15,17-20,24,27,33H,8,14,16H2,1-7H3,(H,30,31)/t20-,24+,27-/m1/s1
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n/an/a 120n/an/an/an/an/an/a



BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
mIDH1 catalyzes the NADPH-dependent reduction of alpha-ketoglutarate (α-KG) to (2R)-2-hydroxyglutarate (2-HG). NADPH consumption was measured by...


US Patent US10414734 (2019)


BindingDB Entry DOI: 10.7270/Q2028TXC
More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (Human))
BDBM413492
PNG
(US10414734, Example 2-8 | US10414734, Example 2-8-...)
Show SMILES C[C@H]1C[C@H](CC(C)(C)C1)n1c(Nc2ccc(OC(F)(F)F)cc2)nc2cc(CC(C)(C)O)c(C)cc12
Show InChI InChI=1S/C28H36F3N3O2/c1-17-11-21(16-26(3,4)14-17)34-24-12-18(2)19(15-27(5,6)35)13-23(24)33-25(34)32-20-7-9-22(10-8-20)36-28(29,30)31/h7-10,12-13,17,21,35H,11,14-16H2,1-6H3,(H,32,33)/t17-,21+/m0/s1
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n/an/a 120n/an/an/an/an/an/a



BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
mIDH1 catalyzes the NADPH-dependent reduction of alpha-ketoglutarate (α-KG) to (2R)-2-hydroxyglutarate (2-HG). NADPH consumption was measured by...


US Patent US10414734 (2019)


BindingDB Entry DOI: 10.7270/Q2028TXC
More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (Human))
BDBM413508
PNG
(US10414734, Example 2-17)
Show SMILES CC(C)Oc1ccc(Nc2nc3cc(CC(C)(C)O)ccc3n2[C@@H]2C[C@H](C)CC[C@H]2C(C)C)cc1
Show InChI InChI=1S/C30H43N3O2/c1-19(2)25-14-8-21(5)16-28(25)33-27-15-9-22(18-30(6,7)34)17-26(27)32-29(33)31-23-10-12-24(13-11-23)35-20(3)4/h9-13,15,17,19-21,25,28,34H,8,14,16,18H2,1-7H3,(H,31,32)/t21-,25+,28-/m1/s1
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n/an/a 160n/an/an/an/an/an/a



BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
mIDH1 catalyzes the NADPH-dependent reduction of alpha-ketoglutarate (α-KG) to (2R)-2-hydroxyglutarate (2-HG). NADPH consumption was measured by...


US Patent US10414734 (2019)


BindingDB Entry DOI: 10.7270/Q2028TXC
More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (Human))
BDBM413500
PNG
(2-methyl-4-(2-{[4-(trifluoromethoxy)phenyl]amino}-...)
Show SMILES C[C@H]1C[C@H](CC(C)(C)C1)n1c(Nc2ccc(OC(F)(F)F)cc2)nc2cc(CCC(C)(C)O)ccc12
Show InChI InChI=1S/C28H36F3N3O2/c1-18-14-21(17-26(2,3)16-18)34-24-11-6-19(12-13-27(4,5)35)15-23(24)33-25(34)32-20-7-9-22(10-8-20)36-28(29,30)31/h6-11,15,18,21,35H,12-14,16-17H2,1-5H3,(H,32,33)/t18-,21+/m0/s1
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n/an/a 210n/an/an/an/an/an/a



BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
mIDH1 catalyzes the NADPH-dependent reduction of alpha-ketoglutarate (α-KG) to (2R)-2-hydroxyglutarate (2-HG). NADPH consumption was measured by...


US Patent US10414734 (2019)


BindingDB Entry DOI: 10.7270/Q2028TXC
More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (Human))
BDBM413498
PNG
(US10414734, Example 2-10 | US10414734, Example 2-1...)
Show SMILES C[C@H]1C[C@H](CC(C)(C)C1)n1c(Nc2ccc(OC(F)(F)F)cc2)nc2cc(CC(C)(C)O)c(F)cc12
Show InChI InChI=1S/C27H33F4N3O2/c1-16-10-19(15-25(2,3)13-16)34-23-12-21(28)17(14-26(4,5)35)11-22(23)33-24(34)32-18-6-8-20(9-7-18)36-27(29,30)31/h6-9,11-12,16,19,35H,10,13-15H2,1-5H3,(H,32,33)/t16-,19+/m0/s1
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n/an/a 240n/an/an/an/an/an/a



BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
mIDH1 catalyzes the NADPH-dependent reduction of alpha-ketoglutarate (α-KG) to (2R)-2-hydroxyglutarate (2-HG). NADPH consumption was measured by...


US Patent US10414734 (2019)


BindingDB Entry DOI: 10.7270/Q2028TXC
More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (Human))
BDBM413510
PNG
(US10414734, Example 2-19)
Show SMILES CC(C)[C@@H]1CC[C@@H](C)C[C@H]1n1c(Nc2ccc(cc2)C(C)C)nc2cc(CCC(C)(C)O)ccc12
Show InChI InChI=1S/C31H45N3O/c1-20(2)24-10-12-25(13-11-24)32-30-33-27-19-23(16-17-31(6,7)35)9-15-28(27)34(30)29-18-22(5)8-14-26(29)21(3)4/h9-13,15,19-22,26,29,35H,8,14,16-18H2,1-7H3,(H,32,33)/t22-,26+,29-/m1/s1
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n/an/a 290n/an/an/an/an/an/a



BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
mIDH1 catalyzes the NADPH-dependent reduction of alpha-ketoglutarate (α-KG) to (2R)-2-hydroxyglutarate (2-HG). NADPH consumption was measured by...


US Patent US10414734 (2019)


BindingDB Entry DOI: 10.7270/Q2028TXC
More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (Human))
BDBM413511
PNG
(US10414734, Example 2-20)
Show SMILES CC(C)Oc1ccc(Nc2nc3cc(CCC(C)(C)O)ccc3n2[C@@H]2C[C@H](C)CC[C@H]2C(C)C)cc1
Show InChI InChI=1S/C31H45N3O2/c1-20(2)26-14-8-22(5)18-29(26)34-28-15-9-23(16-17-31(6,7)35)19-27(28)33-30(34)32-24-10-12-25(13-11-24)36-21(3)4/h9-13,15,19-22,26,29,35H,8,14,16-18H2,1-7H3,(H,32,33)/t22-,26+,29-/m1/s1
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n/an/a 300n/an/an/an/an/an/a



BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
mIDH1 catalyzes the NADPH-dependent reduction of alpha-ketoglutarate (α-KG) to (2R)-2-hydroxyglutarate (2-HG). NADPH consumption was measured by...


US Patent US10414734 (2019)


BindingDB Entry DOI: 10.7270/Q2028TXC
More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (Human))
BDBM413498
PNG
(US10414734, Example 2-10 | US10414734, Example 2-1...)
Show SMILES C[C@H]1C[C@H](CC(C)(C)C1)n1c(Nc2ccc(OC(F)(F)F)cc2)nc2cc(CC(C)(C)O)c(F)cc12
Show InChI InChI=1S/C27H33F4N3O2/c1-16-10-19(15-25(2,3)13-16)34-23-12-21(28)17(14-26(4,5)35)11-22(23)33-24(34)32-18-6-8-20(9-7-18)36-27(29,30)31/h6-9,11-12,16,19,35H,10,13-15H2,1-5H3,(H,32,33)/t16-,19+/m0/s1
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n/an/a 320n/an/an/an/an/an/a



BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
mIDH1 catalyzes the NADPH-dependent reduction of alpha-ketoglutarate (α-KG) to (2R)-2-hydroxyglutarate (2-HG). NADPH consumption was measured by...


US Patent US10414734 (2019)


BindingDB Entry DOI: 10.7270/Q2028TXC
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%