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Compile Data Set for Download or QSAR

Found 11 hits of kd data for polymerid = 6845   
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
Isocitrate dehydrogenase [NADP] cytoplasmic


(Homo sapiens (Human))
BDBM50522839
PNG
(CHEMBL2095003 | DNDI1417825)
Show SMILES CC(C)(C)c1cc(cc(c1O)C(C)(C)C)C(N1CCOCC1)c1ccccn1
Show InChI InChI=1S/C24H34N2O2/c1-23(2,3)18-15-17(16-19(22(18)27)24(4,5)6)21(20-9-7-8-10-25-20)26-11-13-28-14-12-26/h7-10,15-16,21,27H,11-14H2,1-6H3
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n/an/an/a 720n/an/an/an/an/a



Huazhong Agricultural University

Curated by ChEMBL


Assay Description
Binding affinity to N-terminal 6-His-tagged IDH1 R132C mutant (unknown origin) expressed in BL21 cells assessed as equilibrium dissociation constant ...


Bioorg Med Chem 27: 3229-3236 (2019)


Article DOI: 10.1016/j.bmc.2019.05.040
BindingDB Entry DOI: 10.7270/Q2571GFK
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic


(Homo sapiens (Human))
BDBM50068270
PNG
((E)-3-(4-hydroxy-2-methoxy-5-(2-methylbut-3-en-2-y...)
Show SMILES COc1cc(O)c(cc1\C=C\C(=O)c1ccc(O)cc1)C(C)(C)C=C
Show InChI InChI=1S/C21H22O4/c1-5-21(2,3)17-12-15(20(25-4)13-19(17)24)8-11-18(23)14-6-9-16(22)10-7-14/h5-13,22,24H,1H2,2-4H3/b11-8+
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n/an/an/a 2.81E+3n/an/an/an/an/a



Guizhou Medcial University

Curated by ChEMBL


Assay Description
Binding affinity to IDH1 R132C mutant (unknown origin) by surface plasmon resonance assay


Bioorg Med Chem Lett 30: (2020)


Article DOI: 10.1016/j.bmcl.2019.126825
BindingDB Entry DOI: 10.7270/Q2P55S1D
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic


(Homo sapiens (Human))
BDBM50522839
PNG
(CHEMBL2095003 | DNDI1417825)
Show SMILES CC(C)(C)c1cc(cc(c1O)C(C)(C)C)C(N1CCOCC1)c1ccccn1
Show InChI InChI=1S/C24H34N2O2/c1-23(2,3)18-15-17(16-19(22(18)27)24(4,5)6)21(20-9-7-8-10-25-20)26-11-13-28-14-12-26/h7-10,15-16,21,27H,11-14H2,1-6H3
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n/an/an/a 3.80E+3n/an/an/an/an/a



Huazhong Agricultural University

Curated by ChEMBL


Assay Description
Binding affinity to N-terminal 6-His-tagged IDH1 R132H mutant (unknown origin) expressed in BL21 cells assessed as equilibrium dissociation constant ...


Bioorg Med Chem 27: 3229-3236 (2019)


Article DOI: 10.1016/j.bmc.2019.05.040
BindingDB Entry DOI: 10.7270/Q2571GFK
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic


(Homo sapiens (Human))
BDBM50111796
PNG
(CHEMBL3605384)
Show SMILES O=C1NC(=S)N\C1=C\c1ccc(=O)[nH]c1
Show InChI InChI=1S/C27H38N4O8/c28-13-20-23(34)24(35)26(38-20)39-21(14-29-17-8-6-16(7-9-17)15-4-2-1-3-5-15)19-12-18(32)25(37-19)31-11-10-22(33)30-27(31)36/h6-11,15,18-21,23-26,29,32,34-35H,1-5,12-14,28H2,(H,30,33,36)/t18-,19+,20-,21+,23-,24-,25-,26+/m1/s1
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n/an/an/a 5.90E+3n/an/an/an/an/a



Baylor College of Medicine

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human IDH1 R132H mutant expressed in Escherichia coli by isothermal titration calorimetric analysis in absence of NAD...


J Med Chem 58: 6899-908 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00684
BindingDB Entry DOI: 10.7270/Q2M61N2D
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic


(Homo sapiens (Human))
BDBM50111796
PNG
(CHEMBL3605384)
Show SMILES O=C1NC(=S)N\C1=C\c1ccc(=O)[nH]c1
Show InChI InChI=1S/C27H38N4O8/c28-13-20-23(34)24(35)26(38-20)39-21(14-29-17-8-6-16(7-9-17)15-4-2-1-3-5-15)19-12-18(32)25(37-19)31-11-10-22(33)30-27(31)36/h6-11,15,18-21,23-26,29,32,34-35H,1-5,12-14,28H2,(H,30,33,36)/t18-,19+,20-,21+,23-,24-,25-,26+/m1/s1
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n/an/an/a 8.90E+3n/an/an/an/an/a



Baylor College of Medicine

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human IDH1 R132H mutant expressed in Escherichia coli by isothermal titration calorimetric analysis in presence of NA...


J Med Chem 58: 6899-908 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00684
BindingDB Entry DOI: 10.7270/Q2M61N2D
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic


(Homo sapiens (Human))
BDBM50068270
PNG
((E)-3-(4-hydroxy-2-methoxy-5-(2-methylbut-3-en-2-y...)
Show SMILES COc1cc(O)c(cc1\C=C\C(=O)c1ccc(O)cc1)C(C)(C)C=C
Show InChI InChI=1S/C21H22O4/c1-5-21(2,3)17-12-15(20(25-4)13-19(17)24)8-11-18(23)14-6-9-16(22)10-7-14/h5-13,22,24H,1H2,2-4H3/b11-8+
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n/an/an/a 1.28E+4n/an/an/an/an/a



Guizhou Medcial University

Curated by ChEMBL


Assay Description
Binding affinity to IDH1 R132H mutant (unknown origin) by surface plasmon resonance assay


Bioorg Med Chem Lett 30: (2020)


Article DOI: 10.1016/j.bmcl.2019.126825
BindingDB Entry DOI: 10.7270/Q2P55S1D
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic


(Homo sapiens (Human))
BDBM50557557
PNG
(CHEMBL504910)
Show SMILES [H][C@@]12C[C@]3([H])[C@]([H])(CC[C@]4(O)C(=O)O[C@@]5(C)[C@@]6([H])C[C@@]7(C)[C@]8([H])C(=O)[C@@]3(O[C@]458)OC[C@]7([H])C(=O)O6)[C@@]3(C)C(=O)C=CC[C@@]13O2 |r,c:45,THB:18:19:23:27.26,20:19:23:27.26,32:30:23:27.26|
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n/an/an/a 1.53E+4n/an/an/an/an/a


TBA

Assay Description
Binding affinity to C-terminal His6-tagged IDH1 R132H mutant (unknown origin) expressed in Escherichia coli BL21 (DE) measured after 20 mins by Red-N...


Citation and Details

Article DOI: 10.1016/j.bmc.2021.116095
BindingDB Entry DOI: 10.7270/Q20Z76ZZ
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic


(Homo sapiens (Human))
BDBM50378034
PNG
(CHEMBL504404 | NSC-287088 | PHYSALIN B)
Show SMILES C[C@@]12OC(=O)[C@@]3(O)CC[C@H]4[C@@H](CC=C5CC=CC(=O)[C@]45C)[C@@]45O[C@@]13[C@@H](C4=O)[C@]1(C)C[C@H]2OC(=O)[C@@H]1CO5 |r,c:15,t:12,TLB:29:27:25:22.23,32:34:25:22.23,THB:28:27:25:22.23|
Show InChI InChI=1S/C28H30O9/c1-23-11-18-25(3)28-19(23)20(30)27(37-28,34-12-16(23)21(31)35-18)15-8-7-13-5-4-6-17(29)24(13,2)14(15)9-10-26(28,33)22(32)36-25/h4,6-7,14-16,18-19,33H,5,8-12H2,1-3H3/t14-,15+,16-,18+,19-,23+,24-,25-,26-,27+,28-/m0/s1
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n/an/an/a 4.53E+4n/an/an/an/an/a


TBA

Assay Description
Binding affinity to C-terminal His6-tagged IDH1 R132H mutant (unknown origin) expressed in Escherichia coli BL21 (DE) measured after 20 mins by Red-N...


Citation and Details

Article DOI: 10.1016/j.bmc.2021.116095
BindingDB Entry DOI: 10.7270/Q20Z76ZZ
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic


(Homo sapiens (Human))
BDBM50111796
PNG
(CHEMBL3605384)
Show SMILES O=C1NC(=S)N\C1=C\c1ccc(=O)[nH]c1
Show InChI InChI=1S/C27H38N4O8/c28-13-20-23(34)24(35)26(38-20)39-21(14-29-17-8-6-16(7-9-17)15-4-2-1-3-5-15)19-12-18(32)25(37-19)31-11-10-22(33)30-27(31)36/h6-11,15,18-21,23-26,29,32,34-35H,1-5,12-14,28H2,(H,30,33,36)/t18-,19+,20-,21+,23-,24-,25-,26+/m1/s1
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n/an/an/a 4.60E+4n/an/an/an/an/a



Baylor College of Medicine

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human IDH1 R132H mutant expressed in Escherichia coli by isothermal titration calorimetric analysis in presence of NA...


J Med Chem 58: 6899-908 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00684
BindingDB Entry DOI: 10.7270/Q2M61N2D
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic


(Homo sapiens (Human))
BDBM50522839
PNG
(CHEMBL2095003 | DNDI1417825)
Show SMILES CC(C)(C)c1cc(cc(c1O)C(C)(C)C)C(N1CCOCC1)c1ccccn1
Show InChI InChI=1S/C24H34N2O2/c1-23(2,3)18-15-17(16-19(22(18)27)24(4,5)6)21(20-9-7-8-10-25-20)26-11-13-28-14-12-26/h7-10,15-16,21,27H,11-14H2,1-6H3
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n/an/an/a>5.00E+4n/an/an/an/an/a



Huazhong Agricultural University

Curated by ChEMBL


Assay Description
Binding affinity to N-terminal 6-His-tagged wild type IDH1 (unknown origin) expressed in BL21 cells assessed as equilibrium dissociation constant by ...


Bioorg Med Chem 27: 3229-3236 (2019)


Article DOI: 10.1016/j.bmc.2019.05.040
BindingDB Entry DOI: 10.7270/Q2571GFK
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic


(Homo sapiens (Human))
BDBM50068270
PNG
((E)-3-(4-hydroxy-2-methoxy-5-(2-methylbut-3-en-2-y...)
Show SMILES COc1cc(O)c(cc1\C=C\C(=O)c1ccc(O)cc1)C(C)(C)C=C
Show InChI InChI=1S/C21H22O4/c1-5-21(2,3)17-12-15(20(25-4)13-19(17)24)8-11-18(23)14-6-9-16(22)10-7-14/h5-13,22,24H,1H2,2-4H3/b11-8+
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n/an/an/a>5.00E+4n/an/an/an/an/a



Guizhou Medcial University

Curated by ChEMBL


Assay Description
Binding affinity to IDH1 (unknown origin) by surface plasmon resonance assay


Bioorg Med Chem Lett 30: (2020)


Article DOI: 10.1016/j.bmcl.2019.126825
BindingDB Entry DOI: 10.7270/Q2P55S1D
More data for this
Ligand-Target Pair