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Compile Data Set for Download or QSAR

Found 1119 hits with Last Name = 'schwede' and Initial = 'w'   
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
Progesterone receptor


(Homo sapiens (Human))		BDBM50409115
PNG
(LONAPRISAN)
Show SMILES CC(=O)c1ccc(cc1)[C@H]1C[C@@]2(C)[C@@H](CC[C@@]2(O)C(F)(F)C(F)(F)F)[C@@H]2CCC3=CC(=O)CCC3=C12 |t:30,37|
Show InChI InChI=1S/C28H29F5O3/c1-15(34)16-3-5-17(6-4-16)22-14-25(2)23(11-12-26(25,36)27(29,30)28(31,32)33)21-9-7-18-13-19(35)8-10-20(18)24(21)22/h3-6,13,21-23,36H,7-12,14H2,1-2H3/t21-,22+,23-,25-,26-/m0/s1
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n/an/a 0.00250n/an/an/an/an/an/a



Schering AG

Curated by ChEMBL


Assay Description
In vitro antagonist potency in transactivation assay in neuroblastoma cells expressing human PR-B progesterone receptor

J Med Chem 43: 5010-6 (2001)


BindingDB Entry DOI: 10.7270/Q2VT1T90
More data for this
Ligand-Target Pair
Progesterone receptor


(Homo sapiens (Human))		BDBM50409115
PNG
(LONAPRISAN)
Show SMILES CC(=O)c1ccc(cc1)[C@H]1C[C@@]2(C)[C@@H](CC[C@@]2(O)C(F)(F)C(F)(F)F)[C@@H]2CCC3=CC(=O)CCC3=C12 |t:30,37|
Show InChI InChI=1S/C28H29F5O3/c1-15(34)16-3-5-17(6-4-16)22-14-25(2)23(11-12-26(25,36)27(29,30)28(31,32)33)21-9-7-18-13-19(35)8-10-20(18)24(21)22/h3-6,13,21-23,36H,7-12,14H2,1-2H3/t21-,22+,23-,25-,26-/m0/s1
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n/an/a 0.00360n/an/an/an/an/an/a



Schering AG

Curated by ChEMBL


Assay Description
In vitro antagonist potency in transactivation assay in neuroblastoma cells expressing human PR-A progesterone receptor

J Med Chem 43: 5010-6 (2001)


BindingDB Entry DOI: 10.7270/Q2VT1T90
More data for this
Ligand-Target Pair
Progesterone receptor


(Homo sapiens (Human))		BDBM18627
PNG
((10S,11S,14S,15S,17R)-17-[4-(dimethylamino)phenyl]...)
Show SMILES [H][C@@]12CC[C@@](O)(C#CC)[C@@]1(C)C[C@@H](C1=C3CCC(=O)C=C3CC[C@@]21[H])c1ccc(cc1)N(C)C |r,c:14,20|
Show InChI InChI=1S/C29H35NO2/c1-5-15-29(32)16-14-26-24-12-8-20-17-22(31)11-13-23(20)27(24)25(18-28(26,29)2)19-6-9-21(10-7-19)30(3)4/h6-7,9-10,17,24-26,32H,8,11-14,16,18H2,1-4H3/t24-,25+,26-,28-,29-/m0/s1
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n/an/a 0.0250n/an/an/an/an/an/a



Schering AG

Curated by ChEMBL


Assay Description
In vitro antagonist potency in transactivation assay in neuroblastoma cells expressing human PR-B progesterone receptor

J Med Chem 43: 5010-6 (2001)


BindingDB Entry DOI: 10.7270/Q2VT1T90
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Progesterone receptor


(Homo sapiens (Human))		BDBM18627
PNG
((10S,11S,14S,15S,17R)-17-[4-(dimethylamino)phenyl]...)
Show SMILES [H][C@@]12CC[C@@](O)(C#CC)[C@@]1(C)C[C@@H](C1=C3CCC(=O)C=C3CC[C@@]21[H])c1ccc(cc1)N(C)C |r,c:14,20|
Show InChI InChI=1S/C29H35NO2/c1-5-15-29(32)16-14-26-24-12-8-20-17-22(31)11-13-23(20)27(24)25(18-28(26,29)2)19-6-9-21(10-7-19)30(3)4/h6-7,9-10,17,24-26,32H,8,11-14,16,18H2,1-4H3/t24-,25+,26-,28-,29-/m0/s1
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n/an/a 0.0280n/an/an/an/an/an/a



Schering AG

Curated by ChEMBL


Assay Description
In vitro antgonist potency in transactivation assay in neuroblastoma cells expressing human PR-A progesterone receptor

J Med Chem 43: 5010-6 (2001)


BindingDB Entry DOI: 10.7270/Q2VT1T90
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Prostaglandin G/H synthase 2


(Homo sapiens (Human))		BDBM315131
PNG
((2R/S)-3-[3-({(2R/S)-2-[4-(5-Chloropyridin-3-yl)ph...)
Show SMILES CC(Cc1cccc(NC(=O)C(C2CCCC2)c2ccc(cc2)-c2cncc(Cl)c2)c1C)C(O)=O
Show InChI InChI=1S/C29H31ClN2O3/c1-18(29(34)35)14-23-8-5-9-26(19(23)2)32-28(33)27(21-6-3-4-7-21)22-12-10-20(11-13-22)24-15-25(30)17-31-16-24/h5,8-13,15-18,21,27H,3-4,6-7,14H2,1-2H3,(H,32,33)(H,34,35)
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n/an/a 0.188n/an/an/an/an/an/a



BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
Recombinant proteins (human isoforms) of PTGES containing a FLAG tag, expressed in baculovirus infected insect cells (Hi-5) and purified by affinity ...

US Patent US10172814 (2019)


BindingDB Entry DOI: 10.7270/Q20K2BNW
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(MOUSE)		BDBM18627
PNG
((10S,11S,14S,15S,17R)-17-[4-(dimethylamino)phenyl]...)
Show SMILES [H][C@@]12CC[C@@](O)(C#CC)[C@@]1(C)C[C@@H](C1=C3CCC(=O)C=C3CC[C@@]21[H])c1ccc(cc1)N(C)C |r,c:14,20|
Show InChI InChI=1S/C29H35NO2/c1-5-15-29(32)16-14-26-24-12-8-20-17-22(31)11-13-23(20)27(24)25(18-28(26,29)2)19-6-9-21(10-7-19)30(3)4/h6-7,9-10,17,24-26,32H,8,11-14,16,18H2,1-4H3/t24-,25+,26-,28-,29-/m0/s1
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n/an/a 2.20n/an/an/an/an/an/a



Schering AG

Curated by ChEMBL


Assay Description
In vitro antagonist potency in transactivation assay in NIH3T3 cells expressing glucocorticoid receptor

J Med Chem 43: 5010-6 (2001)


BindingDB Entry DOI: 10.7270/Q2VT1T90
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Prostaglandin G/H synthase 2


(Homo sapiens (Human))		BDBM314872
PNG
((−) 3-{3-[(Cyclopentyl{3-fluoro-4-[5-(triflu...)
Show SMILES Cc1c(CCC(O)=O)cccc1NC(=O)C(C1CCCC1)c1ccc(c(F)c1)-c1cncc(c1)C(F)(F)F
Show InChI InChI=1S/C29H28F4N2O3/c1-17-18(10-12-26(36)37)7-4-8-25(17)35-28(38)27(19-5-2-3-6-19)20-9-11-23(24(30)14-20)21-13-22(16-34-15-21)29(31,32)33/h4,7-9,11,13-16,19,27H,2-3,5-6,10,12H2,1H3,(H,35,38)(H,36,37)
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n/an/a 3n/an/an/an/an/an/a



BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
Recombinant proteins (human isoforms) of PTGES containing a FLAG tag, expressed in baculovirus infected insect cells (Hi-5) and purified by affinity ...

US Patent US10172814 (2019)


BindingDB Entry DOI: 10.7270/Q20K2BNW
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]


(Homo sapiens (Human))		BDBM389389
PNG
(US9951027, 2-155-2)
Show SMILES COc1cc2n([C@H]3C[C@@H](C)CC(C)(C)C3)c(Nc3ccc(cc3)C(C)C)nc2cc1C(O)=O
Show InChI InChI=1S/C27H35N3O3/c1-16(2)18-7-9-19(10-8-18)28-26-29-22-12-21(25(31)32)24(33-6)13-23(22)30(26)20-11-17(3)14-27(4,5)15-20/h7-10,12-13,16-17,20H,11,14-15H2,1-6H3,(H,28,29)(H,31,32)/t17-,20+/m1/s1
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n/an/a 3n/an/an/an/an/an/a



Abbott Laboratories



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

J Med Chem 52: 514-23 (2009)


BindingDB Entry DOI: 10.7270/Q2S75JN6
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))		BDBM315173
PNG
((3R/S)-3-(3-{[(2R/S)-2-Cyclopentyl-2-{3-fluoro-4-[...)
Show SMILES CC(CC(O)=O)c1cccc(NC(=O)C(C2CCCC2)c2ccc(c(F)c2)-c2cncc(c2)C(F)(F)F)c1C
Show InChI InChI=1S/C30H30F4N2O3/c1-17(12-27(37)38)23-8-5-9-26(18(23)2)36-29(39)28(19-6-3-4-7-19)20-10-11-24(25(31)14-20)21-13-22(16-35-15-21)30(32,33)34/h5,8-11,13-17,19,28H,3-4,6-7,12H2,1-2H3,(H,36,39)(H,37,38)
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n/an/a 3.49n/an/an/an/an/an/a



BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
Recombinant proteins (human isoforms) of PTGES containing a FLAG tag, expressed in baculovirus infected insect cells (Hi-5) and purified by affinity ...

US Patent US10172814 (2019)


BindingDB Entry DOI: 10.7270/Q20K2BNW
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]


(Homo sapiens (Human))		BDBM389290
PNG
(US9951027, 2-76-2)
Show SMILES CC(C)c1ccc(Nc2nc3cc(ccc3n2[C@H]2C[C@H](C)CC(C)(C)C2)C(O)=O)cc1
Show InChI InChI=1S/C26H33N3O2/c1-16(2)18-6-9-20(10-7-18)27-25-28-22-13-19(24(30)31)8-11-23(22)29(25)21-12-17(3)14-26(4,5)15-21/h6-11,13,16-17,21H,12,14-15H2,1-5H3,(H,27,28)(H,30,31)/t17-,21-/m0/s1
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n/an/a 4n/an/an/an/an/an/a



Abbott Laboratories



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

J Med Chem 52: 514-23 (2009)


BindingDB Entry DOI: 10.7270/Q2S75JN6
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]


(Homo sapiens (Human))		BDBM389381
PNG
((+-) 6-methoxy-2-{[4-(trifluoromethoxy)phenyl]amin...)
Show SMILES COc1cc2n([C@H]3C[C@@H](C)CC(C)(C)C3)c(Nc3ccc(OC(F)(F)F)cc3)nc2cc1C(O)=O |r|
Show InChI InChI=1S/C25H28F3N3O4/c1-14-9-16(13-24(2,3)12-14)31-20-11-21(34-4)18(22(32)33)10-19(20)30-23(31)29-15-5-7-17(8-6-15)35-25(26,27)28/h5-8,10-11,14,16H,9,12-13H2,1-4H3,(H,29,30)(H,32,33)/t14-,16+/m1/s1
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Abbott Laboratories



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

J Med Chem 52: 514-23 (2009)


BindingDB Entry DOI: 10.7270/Q2S75JN6
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]


(Homo sapiens (Human))		BDBM389364
PNG
(US9951027, 2-144-2)
Show SMILES CC(C)c1ccc(Nc2nc3cc(C(O)=O)c(C)cc3n2[C@H]2C[C@@H](C)CC(C)(C)C2)cc1 |r|
Show InChI InChI=1S/C27H35N3O2/c1-16(2)19-7-9-20(10-8-19)28-26-29-23-13-22(25(31)32)18(4)12-24(23)30(26)21-11-17(3)14-27(5,6)15-21/h7-10,12-13,16-17,21H,11,14-15H2,1-6H3,(H,28,29)(H,31,32)/t17-,21+/m1/s1
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Abbott Laboratories



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

J Med Chem 52: 514-23 (2009)


BindingDB Entry DOI: 10.7270/Q2S75JN6
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]


(Homo sapiens (Human))		BDBM389324
PNG
(US9951027, 2-95-2 | US9951027, 2-96-2)
Show SMILES COC(=O)[C@H](C)N(C)C(=O)c1ccc2n([C@H]3C[C@@H](C)CC(C)(C)C3)c(Nc3ccc(OC(F)(F)F)cc3)nc2c1
Show InChI InChI=1S/C29H35F3N4O4/c1-17-13-21(16-28(3,4)15-17)36-24-12-7-19(25(37)35(5)18(2)26(38)39-6)14-23(24)34-27(36)33-20-8-10-22(11-9-20)40-29(30,31)32/h7-12,14,17-18,21H,13,15-16H2,1-6H3,(H,33,34)/t17-,18+,21+/m1/s1
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n/an/a 4n/an/an/an/an/an/a



Abbott Laboratories



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

J Med Chem 52: 514-23 (2009)


BindingDB Entry DOI: 10.7270/Q2S75JN6
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]


(Homo sapiens (Human))		BDBM390499
PNG
(US10442772, Example 2-162-2 | US9957235, 2-162-1 |...)
Show SMILES C[C@@H]1C[C@@H](CC(C)(C)C1)n1c(Nc2ccc(OC(F)(F)F)cc2)nc2cc(CCC(O)=O)c(C)cc12
Show InChI InChI=1S/C27H32F3N3O3/c1-16-11-20(15-26(3,4)14-16)33-23-12-17(2)18(5-10-24(34)35)13-22(23)32-25(33)31-19-6-8-21(9-7-19)36-27(28,29)30/h6-9,12-13,16,20H,5,10-11,14-15H2,1-4H3,(H,31,32)(H,34,35)/t16-,20+/m1/s1
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n/an/a 5n/an/an/an/an/an/a



BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
The biochemical reactions were performed at 32° C. in 384-well plates using a reaction volume of 41 μL and the following assay buffer conditions...

US Patent US10442772 (2019)


BindingDB Entry DOI: 10.7270/Q21R6SVH
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]


(Homo sapiens (Human))		BDBM390498
PNG
((�) 3-(6-methyl-2-{[4-(trifluoromethoxy)phe...)
Show SMILES C[C@H]1C[C@H](CC(C)(C)C1)n1c(Nc2ccc(OC(F)(F)F)cc2)nc2cc(CCC(O)=O)c(C)cc12 |r|
Show InChI InChI=1S/C27H32F3N3O3/c1-16-11-20(15-26(3,4)14-16)33-23-12-17(2)18(5-10-24(34)35)13-22(23)32-25(33)31-19-6-8-21(9-7-19)36-27(28,29)30/h6-9,12-13,16,20H,5,10-11,14-15H2,1-4H3,(H,31,32)(H,34,35)/t16-,20+/m0/s1
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n/an/a 5n/an/an/an/an/an/a



Fujisawa Pharmaceutical Co. Ltd



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

Bioorg Med Chem 14: 1378-90 (2006)


BindingDB Entry DOI: 10.7270/Q2ZS2ZW7
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))		BDBM315178
PNG
((3R/S)-3-[3-({(2R/S)-2-[4-(5-Chloro-6-methylpyridi...)
Show SMILES CC(CC(O)=O)c1cccc(NC(=O)C(C2CCCC2)c2ccc(c(F)c2)-c2cnc(C)c(Cl)c2)c1C
Show InChI InChI=1S/C30H32ClFN2O3/c1-17(13-28(35)36)23-9-6-10-27(18(23)2)34-30(37)29(20-7-4-5-8-20)21-11-12-24(26(32)15-21)22-14-25(31)19(3)33-16-22/h6,9-12,14-17,20,29H,4-5,7-8,13H2,1-3H3,(H,34,37)(H,35,36)
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n/an/a 5.06n/an/an/an/an/an/a



BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
Recombinant proteins (human isoforms) of PTGES containing a FLAG tag, expressed in baculovirus infected insect cells (Hi-5) and purified by affinity ...

US Patent US10172814 (2019)


BindingDB Entry DOI: 10.7270/Q20K2BNW
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))		BDBM315183
PNG
((3R/S)-3-[3-({(2R/S)-2-[4-(5-Chloropyridin-3-yl)-3...)
Show SMILES CC(CC(O)=O)c1cccc(NC(=O)C(C2CCCC2)c2ccc(c(F)c2)-c2cncc(Cl)c2)c1C
Show InChI InChI=1S/C29H30ClFN2O3/c1-17(12-27(34)35)23-8-5-9-26(18(23)2)33-29(36)28(19-6-3-4-7-19)20-10-11-24(25(31)14-20)21-13-22(30)16-32-15-21/h5,8-11,13-17,19,28H,3-4,6-7,12H2,1-2H3,(H,33,36)(H,34,35)
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n/an/a 5.60n/an/an/an/an/an/a



BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
Recombinant proteins (human isoforms) of PTGES containing a FLAG tag, expressed in baculovirus infected insect cells (Hi-5) and purified by affinity ...

US Patent US10172814 (2019)


BindingDB Entry DOI: 10.7270/Q20K2BNW
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]


(Homo sapiens (Human))		BDBM389223
PNG
(US9951027, 2-42-2 | US9951027, 2-75-1 | US9951027,...)
Show SMILES C[C@@H]1C[C@@H](CC(C)(C)C1)n1c(Nc2ccc(OC(F)(F)F)cc2)nc2cc(ccc12)C(O)=O
Show InChI InChI=1S/C24H26F3N3O3/c1-14-10-17(13-23(2,3)12-14)30-20-9-4-15(21(31)32)11-19(20)29-22(30)28-16-5-7-18(8-6-16)33-24(25,26)27/h4-9,11,14,17H,10,12-13H2,1-3H3,(H,28,29)(H,31,32)/t14-,17+/m1/s1
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Abbott Laboratories



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

J Med Chem 52: 514-23 (2009)


BindingDB Entry DOI: 10.7270/Q2S75JN6
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]


(Homo sapiens (Human))		BDBM389336
PNG
(US9951027, 2-102-2)
Show SMILES C[C@H]1C[C@H](CC(C)(C)C1)n1c(Nc2ccc(OC(F)(F)F)cc2)nc2cc(C(=O)N(C)C(O)=O)c(Cl)cc12
Show InChI InChI=1S/C26H28ClF3N4O4/c1-14-9-16(13-25(2,3)12-14)34-21-11-19(27)18(22(35)33(4)24(36)37)10-20(21)32-23(34)31-15-5-7-17(8-6-15)38-26(28,29)30/h5-8,10-11,14,16H,9,12-13H2,1-4H3,(H,31,32)(H,36,37)/t14-,16+/m0/s1
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Abbott Laboratories



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

J Med Chem 52: 514-23 (2009)


BindingDB Entry DOI: 10.7270/Q2S75JN6
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]


(Homo sapiens (Human))		BDBM389172
PNG
(6-methoxy-1-(3,3,5,5-tetramethylcyclohexyl)-2-{[4-...)
Show SMILES COc1cc2n(C3CC(C)(C)CC(C)(C)C3)c(Nc3ccc(OC(F)(F)F)cc3)nc2cc1C(O)=O
Show InChI InChI=1S/C26H30F3N3O4/c1-24(2)12-16(13-25(3,4)14-24)32-20-11-21(35-5)18(22(33)34)10-19(20)31-23(32)30-15-6-8-17(9-7-15)36-26(27,28)29/h6-11,16H,12-14H2,1-5H3,(H,30,31)(H,33,34)
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Abbott Laboratories



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

J Med Chem 52: 514-23 (2009)


BindingDB Entry DOI: 10.7270/Q2S75JN6
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))		BDBM315251
PNG
(3-(3-{[(2R)-2-cyclopentyl-2-{4-[6-methyl-5-(triflu...)
Show SMILES CCC(CC(O)=O)c1cccc(NC(=O)C(C2CCCC2)c2ccc(c(F)c2)-c2cnc(C)c(c2)C(F)(F)F)c1C
Show InChI InChI=1S/C32H34F4N2O3/c1-4-20(16-29(39)40)24-10-7-11-28(18(24)2)38-31(41)30(21-8-5-6-9-21)22-12-13-25(27(33)15-22)23-14-26(32(34,35)36)19(3)37-17-23/h7,10-15,17,20-21,30H,4-6,8-9,16H2,1-3H3,(H,38,41)(H,39,40)
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n/an/a 6.57n/an/an/an/an/an/a



BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
Recombinant proteins (human isoforms) of PTGES containing a FLAG tag, expressed in baculovirus infected insect cells (Hi-5) and purified by affinity ...

US Patent US10172814 (2019)


BindingDB Entry DOI: 10.7270/Q20K2BNW
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))		BDBM315244
PNG
(3-[3-({cyclopentyl[3-fluoro-4-(5-isobutylpyridin-3...)
Show SMILES CCC(CC(O)=O)c1cccc(NC(=O)C(C2CCCC2)c2ccc(c(F)c2)-c2cncc(CC(C)C)c2)c1C
Show InChI InChI=1S/C34H41FN2O3/c1-5-24(18-32(38)39)28-11-8-12-31(22(28)4)37-34(40)33(25-9-6-7-10-25)26-13-14-29(30(35)17-26)27-16-23(15-21(2)3)19-36-20-27/h8,11-14,16-17,19-21,24-25,33H,5-7,9-10,15,18H2,1-4H3,(H,37,40)(H,38,39)
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BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
Recombinant proteins (human isoforms) of PTGES containing a FLAG tag, expressed in baculovirus infected insect cells (Hi-5) and purified by affinity ...

US Patent US10172814 (2019)


BindingDB Entry DOI: 10.7270/Q20K2BNW
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]


(Homo sapiens (Human))		BDBM389208
PNG
(6-methyl-1-(3,3,5,5-tetramethylcyclohexyl)-2-{[4-(...)
Show SMILES Cc1cc2n(C3CC(C)(C)CC(C)(C)C3)c(Nc3ccc(OC(F)(F)F)cc3)nc2cc1C(O)=O
Show InChI InChI=1S/C26H30F3N3O3/c1-15-10-21-20(11-19(15)22(33)34)31-23(30-16-6-8-18(9-7-16)35-26(27,28)29)32(21)17-12-24(2,3)14-25(4,5)13-17/h6-11,17H,12-14H2,1-5H3,(H,30,31)(H,33,34)
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Abbott Laboratories



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

J Med Chem 52: 514-23 (2009)


BindingDB Entry DOI: 10.7270/Q2S75JN6
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))		BDBM315188
PNG
((3R/S)-3-(3-{[(2R/S)-2-Cyclobutyl-2-{4-[5-(trifluo...)
Show SMILES CC(CC(O)=O)c1cccc(NC(=O)C(C2CCC2)c2ccc(cc2)-c2cncc(c2)C(F)(F)F)c1C
Show InChI InChI=1S/C29H29F3N2O3/c1-17(13-26(35)36)24-7-4-8-25(18(24)2)34-28(37)27(20-5-3-6-20)21-11-9-19(10-12-21)22-14-23(16-33-15-22)29(30,31)32/h4,7-12,14-17,20,27H,3,5-6,13H2,1-2H3,(H,34,37)(H,35,36)
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BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
Recombinant proteins (human isoforms) of PTGES containing a FLAG tag, expressed in baculovirus infected insect cells (Hi-5) and purified by affinity ...

US Patent US10172814 (2019)


BindingDB Entry DOI: 10.7270/Q20K2BNW
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]


(Homo sapiens (Human))		BDBM390662
PNG
(US10442772, Example 2-247-2 | US9957235, 2-247-1 |...)
Show SMILES COc1cc2n(C3CC(C)CC(C)(C)C3)c(Nc3ccc(cc3)C(C)C)nc2cc1CC(O)=O
Show InChI InChI=1S/C28H37N3O3/c1-17(2)19-7-9-21(10-8-19)29-27-30-23-12-20(13-26(32)33)25(34-6)14-24(23)31(27)22-11-18(3)15-28(4,5)16-22/h7-10,12,14,17-18,22H,11,13,15-16H2,1-6H3,(H,29,30)(H,32,33)
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BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
The biochemical reactions were performed at 32° C. in 384-well plates using a reaction volume of 41 μL and the following assay buffer conditions...

US Patent US10442772 (2019)


BindingDB Entry DOI: 10.7270/Q21R6SVH
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]


(Homo sapiens (Human))		BDBM415800
PNG
(US10442772, Example 2-170 | US10442772, Example 2-...)
Show SMILES COc1cc2n([C@@H]3C[C@H](C)CC(C)(C)C3)c(Nc3ccc(cc3)C(C)C)nc2cc1CCC(O)=O |r|
Show InChI InChI=1S/C29H39N3O3/c1-18(2)20-7-10-22(11-8-20)30-28-31-24-14-21(9-12-27(33)34)26(35-6)15-25(24)32(28)23-13-19(3)16-29(4,5)17-23/h7-8,10-11,14-15,18-19,23H,9,12-13,16-17H2,1-6H3,(H,30,31)(H,33,34)/t19-,23+/m0/s1
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BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
The biochemical reactions were performed at 32° C. in 384-well plates using a reaction volume of 41 μL and the following assay buffer conditions...

US Patent US10442772 (2019)


BindingDB Entry DOI: 10.7270/Q21R6SVH
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))		BDBM315143
PNG
((3R/S)-3-[3-({(2R/S)-2-[4-(5-Chloropyridin-3-yl)ph...)
Show SMILES CC(CC(O)=O)c1cccc(NC(=O)C(C2CCCC2)c2ccc(cc2)-c2cncc(Cl)c2)c1C
Show InChI InChI=1S/C29H31ClN2O3/c1-18(14-27(33)34)25-8-5-9-26(19(25)2)32-29(35)28(21-6-3-4-7-21)22-12-10-20(11-13-22)23-15-24(30)17-31-16-23/h5,8-13,15-18,21,28H,3-4,6-7,14H2,1-2H3,(H,32,35)(H,33,34)
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BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
Recombinant proteins (human isoforms) of PTGES containing a FLAG tag, expressed in baculovirus infected insect cells (Hi-5) and purified by affinity ...

US Patent US10172814 (2019)


BindingDB Entry DOI: 10.7270/Q20K2BNW
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]


(Homo sapiens (Human))		BDBM390662
PNG
(US10442772, Example 2-247-2 | US9957235, 2-247-1 |...)
Show SMILES COc1cc2n(C3CC(C)CC(C)(C)C3)c(Nc3ccc(cc3)C(C)C)nc2cc1CC(O)=O
Show InChI InChI=1S/C28H37N3O3/c1-17(2)19-7-9-21(10-8-19)29-27-30-23-12-20(13-26(32)33)25(34-6)14-24(23)31(27)22-11-18(3)15-28(4,5)16-22/h7-10,12,14,17-18,22H,11,13,15-16H2,1-6H3,(H,29,30)(H,32,33)
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Fujisawa Pharmaceutical Co. Ltd



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

Bioorg Med Chem 14: 1378-90 (2006)


BindingDB Entry DOI: 10.7270/Q2ZS2ZW7
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]


(Homo sapiens (Human))		BDBM390522
PNG
(US9957235, 2-170 | US9957235, 2-170-1 | US9957235,...)
Show SMILES COc1cc2n([C@H]3C[C@@H](C)CC(C)(C)C3)c(Nc3ccc(cc3)C(O)=O)nc2cc1CCC(O)=O
Show InChI InChI=1S/C27H33N3O5/c1-16-11-20(15-27(2,3)14-16)30-22-13-23(35-4)18(7-10-24(31)32)12-21(22)29-26(30)28-19-8-5-17(6-9-19)25(33)34/h5-6,8-9,12-13,16,20H,7,10-11,14-15H2,1-4H3,(H,28,29)(H,31,32)(H,33,34)/t16-,20+/m1/s1
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Fujisawa Pharmaceutical Co. Ltd



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

Bioorg Med Chem 14: 1378-90 (2006)


BindingDB Entry DOI: 10.7270/Q2ZS2ZW7
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]


(Homo sapiens (Human))		BDBM389358
PNG
(6-methoxy-2-{[4-(propan-2-yl)phenyl]amino}-1-(3,3,...)
Show SMILES COc1cc2n(C3CC(C)(C)CC(C)(C)C3)c(Nc3ccc(cc3)C(C)C)nc2cc1C(O)=O
Show InChI InChI=1S/C28H37N3O3/c1-17(2)18-8-10-19(11-9-18)29-26-30-22-12-21(25(32)33)24(34-7)13-23(22)31(26)20-14-27(3,4)16-28(5,6)15-20/h8-13,17,20H,14-16H2,1-7H3,(H,29,30)(H,32,33)
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Abbott Laboratories



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

J Med Chem 52: 514-23 (2009)


BindingDB Entry DOI: 10.7270/Q2S75JN6
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]


(Homo sapiens (Human))		BDBM389381
PNG
((+-) 6-methoxy-2-{[4-(trifluoromethoxy)phenyl]amin...)
Show SMILES COc1cc2n([C@H]3C[C@@H](C)CC(C)(C)C3)c(Nc3ccc(OC(F)(F)F)cc3)nc2cc1C(O)=O |r|
Show InChI InChI=1S/C25H28F3N3O4/c1-14-9-16(13-24(2,3)12-14)31-20-11-21(34-4)18(22(32)33)10-19(20)30-23(31)29-15-5-7-17(8-6-15)35-25(26,27)28/h5-8,10-11,14,16H,9,12-13H2,1-4H3,(H,29,30)(H,32,33)/t14-,16+/m1/s1
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Abbott Laboratories



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

J Med Chem 52: 514-23 (2009)


BindingDB Entry DOI: 10.7270/Q2S75JN6
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]


(Homo sapiens (Human))		BDBM389387
PNG
(US9951027, 2-155)
Show SMILES COc1cc2n([C@@H]3C[C@H](C)CC(C)(C)C3)c(Nc3ccc(cc3)C(C)C)nc2cc1C(O)=O |r|
Show InChI InChI=1S/C27H35N3O3/c1-16(2)18-7-9-19(10-8-18)28-26-29-22-12-21(25(31)32)24(33-6)13-23(22)30(26)20-11-17(3)14-27(4,5)15-20/h7-10,12-13,16-17,20H,11,14-15H2,1-6H3,(H,28,29)(H,31,32)/t17-,20+/m0/s1
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Abbott Laboratories



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

J Med Chem 52: 514-23 (2009)


BindingDB Entry DOI: 10.7270/Q2S75JN6
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]


(Homo sapiens (Human))		BDBM390528
PNG
(US10442772, Example 2-175-2 | US9957235, 2-172 | U...)
Show SMILES CC(C)c1ccc(Nc2nc3cc(CCC(O)=O)ccc3n2[C@H]2C[C@@H](C)CC(C)(C)C2)cc1
Show InChI InChI=1S/C28H37N3O2/c1-18(2)21-8-10-22(11-9-21)29-27-30-24-15-20(7-13-26(32)33)6-12-25(24)31(27)23-14-19(3)16-28(4,5)17-23/h6,8-12,15,18-19,23H,7,13-14,16-17H2,1-5H3,(H,29,30)(H,32,33)/t19-,23+/m1/s1
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Fujisawa Pharmaceutical Co. Ltd



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

Bioorg Med Chem 14: 1378-90 (2006)


BindingDB Entry DOI: 10.7270/Q2ZS2ZW7
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]


(Homo sapiens (Human))		BDBM390543
PNG
(US10442772, Example 2-170-2 | US9957235, 2-177 | U...)
Show SMILES COc1cc2n([C@H]3C[C@@H](C)CC(C)(C)C3)c(Nc3ccc(cc3)C(C)C)nc2cc1CCC(O)=O
Show InChI InChI=1S/C29H39N3O3/c1-18(2)20-7-10-22(11-8-20)30-28-31-24-14-21(9-12-27(33)34)26(35-6)15-25(24)32(28)23-13-19(3)16-29(4,5)17-23/h7-8,10-11,14-15,18-19,23H,9,12-13,16-17H2,1-6H3,(H,30,31)(H,33,34)/t19-,23+/m1/s1
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BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
The biochemical reactions were performed at 32° C. in 384-well plates using a reaction volume of 41 μL and the following assay buffer conditions...

US Patent US10442772 (2019)


BindingDB Entry DOI: 10.7270/Q21R6SVH
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]


(Homo sapiens (Human))		BDBM390525
PNG
(US10442772, Example 2-171-2 | US9957235, 2-171 | U...)
Show SMILES COc1cc2n([C@H]3C[C@@H](C)CC(C)(C)C3)c(Nc3ccc(cc3)C(F)(F)F)nc2cc1CCC(O)=O
Show InChI InChI=1S/C27H32F3N3O3/c1-16-11-20(15-26(2,3)14-16)33-22-13-23(36-4)17(5-10-24(34)35)12-21(22)32-25(33)31-19-8-6-18(7-9-19)27(28,29)30/h6-9,12-13,16,20H,5,10-11,14-15H2,1-4H3,(H,31,32)(H,34,35)/t16-,20+/m1/s1
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BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
The biochemical reactions were performed at 32° C. in 384-well plates using a reaction volume of 41 μL and the following assay buffer conditions...

US Patent US10442772 (2019)


BindingDB Entry DOI: 10.7270/Q21R6SVH
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]


(Homo sapiens (Human))		BDBM390528
PNG
(US10442772, Example 2-175-2 | US9957235, 2-172 | U...)
Show SMILES CC(C)c1ccc(Nc2nc3cc(CCC(O)=O)ccc3n2[C@H]2C[C@@H](C)CC(C)(C)C2)cc1
Show InChI InChI=1S/C28H37N3O2/c1-18(2)21-8-10-22(11-9-21)29-27-30-24-15-20(7-13-26(32)33)6-12-25(24)31(27)23-14-19(3)16-28(4,5)17-23/h6,8-12,15,18-19,23H,7,13-14,16-17H2,1-5H3,(H,29,30)(H,32,33)/t19-,23+/m1/s1
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BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
The biochemical reactions were performed at 32° C. in 384-well plates using a reaction volume of 41 μL and the following assay buffer conditions...

US Patent US10442772 (2019)


BindingDB Entry DOI: 10.7270/Q21R6SVH
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]


(Homo sapiens (Human))		BDBM415929
PNG
(US10442772, Example 2-237-2)
Show SMILES CC(C)c1ccc(Nc2nc3cc(CC(O)=O)c(C)cc3n2[C@H]2C[C@@H](C)CC(C)(C)C2)cc1 |r|
Show InChI InChI=1S/C28H37N3O2/c1-17(2)20-7-9-22(10-8-20)29-27-30-24-13-21(14-26(32)33)19(4)12-25(24)31(27)23-11-18(3)15-28(5,6)16-23/h7-10,12-13,17-18,23H,11,14-16H2,1-6H3,(H,29,30)(H,32,33)/t18-,23+/m1/s1
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BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
The biochemical reactions were performed at 32° C. in 384-well plates using a reaction volume of 41 μL and the following assay buffer conditions...

US Patent US10442772 (2019)


BindingDB Entry DOI: 10.7270/Q21R6SVH
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]


(Homo sapiens (Human))		BDBM390499
PNG
(US10442772, Example 2-162-2 | US9957235, 2-162-1 |...)
Show SMILES C[C@@H]1C[C@@H](CC(C)(C)C1)n1c(Nc2ccc(OC(F)(F)F)cc2)nc2cc(CCC(O)=O)c(C)cc12
Show InChI InChI=1S/C27H32F3N3O3/c1-16-11-20(15-26(3,4)14-16)33-23-12-17(2)18(5-10-24(34)35)13-22(23)32-25(33)31-19-6-8-21(9-7-19)36-27(28,29)30/h6-9,12-13,16,20H,5,10-11,14-15H2,1-4H3,(H,31,32)(H,34,35)/t16-,20+/m1/s1
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n/an/a 9n/an/an/an/an/an/a



BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
The biochemical reactions were performed at 32° C. in 384-well plates using a reaction volume of 41 μL and the following assay buffer conditions...

US Patent US10442772 (2019)


BindingDB Entry DOI: 10.7270/Q21R6SVH
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]


(Homo sapiens (Human))		BDBM389229
PNG
(US9951027, 2-48)
Show SMILES CC(C)c1ccc(Nc2nc3c(F)c(ccc3n2C2CC(C)(C)CC(C)(C)C2)C(O)=O)cc1
Show InChI InChI=1S/C27H34FN3O2/c1-16(2)17-7-9-18(10-8-17)29-25-30-23-21(12-11-20(22(23)28)24(32)33)31(25)19-13-26(3,4)15-27(5,6)14-19/h7-12,16,19H,13-15H2,1-6H3,(H,29,30)(H,32,33)
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n/an/a 9n/an/an/an/an/an/a



Abbott Laboratories



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

J Med Chem 52: 514-23 (2009)


BindingDB Entry DOI: 10.7270/Q2S75JN6
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]


(Homo sapiens (Human))		BDBM389362
PNG
(US9951027, 2-144 | US9951027, 2-144-1)
Show SMILES CC(C)c1ccc(Nc2nc3cc(C(O)=O)c(C)cc3n2[C@@H]2C[C@H](C)CC(C)(C)C2)cc1 |r|
Show InChI InChI=1S/C27H35N3O2/c1-16(2)19-7-9-20(10-8-19)28-26-29-23-13-22(25(31)32)18(4)12-24(23)30(26)21-11-17(3)14-27(5,6)15-21/h7-10,12-13,16-17,21H,11,14-15H2,1-6H3,(H,28,29)(H,31,32)/t17-,21+/m0/s1
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Abbott Laboratories



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

J Med Chem 52: 514-23 (2009)


BindingDB Entry DOI: 10.7270/Q2S75JN6
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]


(Homo sapiens (Human))		BDBM389392
PNG
(US9951027, 2-156-2)
Show SMILES COc1cc2n([C@@H]3C[C@H](C)CC(C)(C)C3)c(Nc3ccc(cc3)C(F)(F)F)nc2cc1C(O)=O
Show InChI InChI=1S/C25H28F3N3O3/c1-14-9-17(13-24(2,3)12-14)31-20-11-21(34-4)18(22(32)33)10-19(20)30-23(31)29-16-7-5-15(6-8-16)25(26,27)28/h5-8,10-11,14,17H,9,12-13H2,1-4H3,(H,29,30)(H,32,33)/t14-,17+/m0/s1
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Abbott Laboratories



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

J Med Chem 52: 514-23 (2009)


BindingDB Entry DOI: 10.7270/Q2S75JN6
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]


(Homo sapiens (Human))		BDBM390647
PNG
(US10442772, Example 2-237-1 | US9957235, 2-237 | U...)
Show SMILES CC(C)c1ccc(Nc2nc3cc(CC(O)=O)c(C)cc3n2[C@@H]2C[C@H](C)CC(C)(C)C2)cc1 |r|
Show InChI InChI=1S/C28H37N3O2/c1-17(2)20-7-9-22(10-8-20)29-27-30-24-13-21(14-26(32)33)19(4)12-25(24)31(27)23-11-18(3)15-28(5,6)16-23/h7-10,12-13,17-18,23H,11,14-16H2,1-6H3,(H,29,30)(H,32,33)/t18-,23+/m0/s1
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Fujisawa Pharmaceutical Co. Ltd



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

Bioorg Med Chem 14: 1378-90 (2006)


BindingDB Entry DOI: 10.7270/Q2ZS2ZW7
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]


(Homo sapiens (Human))		BDBM390499
PNG
(US10442772, Example 2-162-2 | US9957235, 2-162-1 |...)
Show SMILES C[C@@H]1C[C@@H](CC(C)(C)C1)n1c(Nc2ccc(OC(F)(F)F)cc2)nc2cc(CCC(O)=O)c(C)cc12
Show InChI InChI=1S/C27H32F3N3O3/c1-16-11-20(15-26(3,4)14-16)33-23-12-17(2)18(5-10-24(34)35)13-22(23)32-25(33)31-19-6-8-21(9-7-19)36-27(28,29)30/h6-9,12-13,16,20H,5,10-11,14-15H2,1-4H3,(H,31,32)(H,34,35)/t16-,20+/m1/s1
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Fujisawa Pharmaceutical Co. Ltd



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

Bioorg Med Chem 14: 1378-90 (2006)


BindingDB Entry DOI: 10.7270/Q2ZS2ZW7
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]


(Homo sapiens (Human))		BDBM390522
PNG
(US9957235, 2-170 | US9957235, 2-170-1 | US9957235,...)
Show SMILES COc1cc2n([C@H]3C[C@@H](C)CC(C)(C)C3)c(Nc3ccc(cc3)C(O)=O)nc2cc1CCC(O)=O
Show InChI InChI=1S/C27H33N3O5/c1-16-11-20(15-27(2,3)14-16)30-22-13-23(35-4)18(7-10-24(31)32)12-21(22)29-26(30)28-19-8-5-17(6-9-19)25(33)34/h5-6,8-9,12-13,16,20H,7,10-11,14-15H2,1-4H3,(H,28,29)(H,31,32)(H,33,34)/t16-,20+/m1/s1
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Fujisawa Pharmaceutical Co. Ltd



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

Bioorg Med Chem 14: 1378-90 (2006)


BindingDB Entry DOI: 10.7270/Q2ZS2ZW7
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]


(Homo sapiens (Human))		BDBM390525
PNG
(US10442772, Example 2-171-2 | US9957235, 2-171 | U...)
Show SMILES COc1cc2n([C@H]3C[C@@H](C)CC(C)(C)C3)c(Nc3ccc(cc3)C(F)(F)F)nc2cc1CCC(O)=O
Show InChI InChI=1S/C27H32F3N3O3/c1-16-11-20(15-26(2,3)14-16)33-22-13-23(36-4)17(5-10-24(34)35)12-21(22)32-25(33)31-19-8-6-18(7-9-19)27(28,29)30/h6-9,12-13,16,20H,5,10-11,14-15H2,1-4H3,(H,31,32)(H,34,35)/t16-,20+/m1/s1
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Fujisawa Pharmaceutical Co. Ltd



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

Bioorg Med Chem 14: 1378-90 (2006)


BindingDB Entry DOI: 10.7270/Q2ZS2ZW7
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))		BDBM315143
PNG
((3R/S)-3-[3-({(2R/S)-2-[4-(5-Chloropyridin-3-yl)ph...)
Show SMILES CC(CC(O)=O)c1cccc(NC(=O)C(C2CCCC2)c2ccc(cc2)-c2cncc(Cl)c2)c1C
Show InChI InChI=1S/C29H31ClN2O3/c1-18(14-27(33)34)25-8-5-9-26(19(25)2)32-29(35)28(21-6-3-4-7-21)22-12-10-20(11-13-22)23-15-24(30)17-31-16-23/h5,8-13,15-18,21,28H,3-4,6-7,14H2,1-2H3,(H,32,35)(H,33,34)
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n/an/a 9.67n/an/an/an/an/an/a



BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
Recombinant proteins (human isoforms) of PTGES containing a FLAG tag, expressed in baculovirus infected insect cells (Hi-5) and purified by affinity ...

US Patent US10172814 (2019)


BindingDB Entry DOI: 10.7270/Q20K2BNW
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))		BDBM314852
PNG
((−) {3-[(Cyclopentyl{4-[5-(trifluoromethyl)p...)
Show SMILES Cc1c(NC(=O)C(C2CCCC2)c2ccc(cc2)-c2cncc(c2)C(F)(F)F)cccc1OCC(O)=O
Show InChI InChI=1S/C28H27F3N2O4/c1-17-23(7-4-8-24(17)37-16-25(34)35)33-27(36)26(19-5-2-3-6-19)20-11-9-18(10-12-20)21-13-22(15-32-14-21)28(29,30)31/h4,7-15,19,26H,2-3,5-6,16H2,1H3,(H,33,36)(H,34,35)
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BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
Recombinant proteins (human isoforms) of PTGES containing a FLAG tag, expressed in baculovirus infected insect cells (Hi-5) and purified by affinity ...

US Patent US10172814 (2019)


BindingDB Entry DOI: 10.7270/Q20K2BNW
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]


(Homo sapiens (Human))		BDBM389288
PNG
(US9951027, 2-76)
Show SMILES CC(C)c1ccc(Nc2nc3cc(ccc3n2[C@@H]2C[C@H](C)CC(C)(C)C2)C(O)=O)cc1 |r|
Show InChI InChI=1S/C26H33N3O2/c1-16(2)18-6-9-20(10-7-18)27-25-28-22-13-19(24(30)31)8-11-23(22)29(25)21-12-17(3)14-26(4,5)15-21/h6-11,13,16-17,21H,12,14-15H2,1-5H3,(H,27,28)(H,30,31)/t17-,21+/m0/s1
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Abbott Laboratories



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

J Med Chem 52: 514-23 (2009)


BindingDB Entry DOI: 10.7270/Q2S75JN6
More data for this
Ligand-Target Pair
Androgen receptor


(Homo sapiens (Human))		BDBM18627
PNG
((10S,11S,14S,15S,17R)-17-[4-(dimethylamino)phenyl]...)
Show SMILES [H][C@@]12CC[C@@](O)(C#CC)[C@@]1(C)C[C@@H](C1=C3CCC(=O)C=C3CC[C@@]21[H])c1ccc(cc1)N(C)C |r,c:14,20|
Show InChI InChI=1S/C29H35NO2/c1-5-15-29(32)16-14-26-24-12-8-20-17-22(31)11-13-23(20)27(24)25(18-28(26,29)2)19-6-9-21(10-7-19)30(3)4/h6-7,9-10,17,24-26,32H,8,11-14,16,18H2,1-4H3/t24-,25+,26-,28-,29-/m0/s1
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n/an/a 10n/an/an/an/an/an/a



Schering AG

Curated by ChEMBL


Assay Description
In vitro antagonist potency in transactivation assay in CV-1 cells expressing androgen receptor

J Med Chem 43: 5010-6 (2001)


BindingDB Entry DOI: 10.7270/Q2VT1T90
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]


(Homo sapiens (Human))		BDBM389390
PNG
(US9951027, 2-156)
Show SMILES COc1cc2n([C@@H]3C[C@H](C)CC(C)(C)C3)c(Nc3ccc(cc3)C(F)(F)F)nc2cc1C(O)=O |r|
Show InChI InChI=1S/C25H28F3N3O3/c1-14-9-17(13-24(2,3)12-14)31-20-11-21(34-4)18(22(32)33)10-19(20)30-23(31)29-16-7-5-15(6-8-16)25(26,27)28/h5-8,10-11,14,17H,9,12-13H2,1-4H3,(H,29,30)(H,32,33)/t14-,17+/m0/s1
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Abbott Laboratories



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

J Med Chem 52: 514-23 (2009)


BindingDB Entry DOI: 10.7270/Q2S75JN6
More data for this
Ligand-Target Pair
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