BindingDB logo
myBDB logout

PubMed code 25408827

Compile data set for download or QSAR
Found 8 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
Isocitrate Dehydrogenase (IDH1)


(Homo sapiens (Human))
BDBM50032893
PNG
(CHEMBL3342782)
Show SMILES C[C@H](Nc1nc(Cl)cc(n1)N1[C@H](COC1=O)C1CC1)c1cn(cn1)-c1ccc(F)cc1
Show InChI InChI=1S/C21H20ClFN6O2/c1-12(16-9-28(11-24-16)15-6-4-14(23)5-7-15)25-20-26-18(22)8-19(27-20)29-17(13-2-3-13)10-31-21(29)30/h4-9,11-13,17H,2-3,10H2,1H3,(H,25,26,27)/t12-,17+/m0/s1
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a 7.30n/an/an/an/an/an/a



Therachem Research Medilab (India) Pvt. Ltd.

Curated by ChEMBL


Assay Description
Inhibition of IDH1 R132H mutant (unknown origin) using a-ketoglutarate as substrate by fluorescence biochemical assay


ACS Med Chem Lett 5: 1184-5 (2014)


Article DOI: 10.1021/ml500400g
BindingDB Entry DOI: 10.7270/Q2H996SK
More data for this
Ligand-Target Pair
Isocitrate Dehydrogenase (IDH1)


(Homo sapiens (Human))
BDBM50032894
PNG
(CHEMBL3342781)
Show SMILES C[C@H](Nc1nc(C)cc(n1)N1[C@H](COC1=O)C1CC1)c1cn(cn1)-c1ccc(Cl)cc1
Show InChI InChI=1S/C22H23ClN6O2/c1-13-9-20(29-19(15-3-4-15)11-31-22(29)30)27-21(25-13)26-14(2)18-10-28(12-24-18)17-7-5-16(23)6-8-17/h5-10,12,14-15,19H,3-4,11H2,1-2H3,(H,25,26,27)/t14-,19+/m0/s1
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 8.5n/an/an/an/an/an/a



Therachem Research Medilab (India) Pvt. Ltd.

Curated by ChEMBL


Assay Description
Inhibition of IDH1 R132H mutant (unknown origin) assessed as inhibition of [3C]2-hydroxyglutarate formation after 45 mins by LC-MS biochemical assay


ACS Med Chem Lett 5: 1184-5 (2014)


Article DOI: 10.1021/ml500400g
BindingDB Entry DOI: 10.7270/Q2H996SK
More data for this
Ligand-Target Pair
Isocitrate Dehydrogenase (IDH1)


(Homo sapiens (Human))
BDBM50032892
PNG
(CHEMBL3342783)
Show SMILES C[C@H](Nc1nccc(n1)N1C(=O)OC[C@]1(C)C1CC1)c1ccc(CN2CCC(O)(CC2)C(F)(F)F)cc1F
Show InChI InChI=1S/C26H31F4N5O3/c1-16(32-22-31-10-7-21(33-22)35-23(36)38-15-24(35,2)18-4-5-18)19-6-3-17(13-20(19)27)14-34-11-8-25(37,9-12-34)26(28,29)30/h3,6-7,10,13,16,18,37H,4-5,8-9,11-12,14-15H2,1-2H3,(H,31,32,33)/t16-,24+/m0/s1
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 11n/an/an/an/an/an/a



Therachem Research Medilab (India) Pvt. Ltd.

Curated by ChEMBL


Assay Description
Inhibition of IDH1 R132H mutant (unknown origin) assessed as inhibition of [3C]2-hydroxyglutarate formation after 45 mins by LC-MS biochemical assay


ACS Med Chem Lett 5: 1184-5 (2014)


Article DOI: 10.1021/ml500400g
BindingDB Entry DOI: 10.7270/Q2H996SK
More data for this
Ligand-Target Pair
Isocitrate Dehydrogenase (IDH1)


(Homo sapiens (Human))
BDBM50032892
PNG
(CHEMBL3342783)
Show SMILES C[C@H](Nc1nccc(n1)N1C(=O)OC[C@]1(C)C1CC1)c1ccc(CN2CCC(O)(CC2)C(F)(F)F)cc1F
Show InChI InChI=1S/C26H31F4N5O3/c1-16(32-22-31-10-7-21(33-22)35-23(36)38-15-24(35,2)18-4-5-18)19-6-3-17(13-20(19)27)14-34-11-8-25(37,9-12-34)26(28,29)30/h3,6-7,10,13,16,18,37H,4-5,8-9,11-12,14-15H2,1-2H3,(H,31,32,33)/t16-,24+/m0/s1
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a<16n/an/an/an/an/an/a



Therachem Research Medilab (India) Pvt. Ltd.

Curated by ChEMBL


Assay Description
Inhibition of IDH1 R132H mutant (unknown origin) using a-ketoglutarate as substrate by fluorescence biochemical assay


ACS Med Chem Lett 5: 1184-5 (2014)


Article DOI: 10.1021/ml500400g
BindingDB Entry DOI: 10.7270/Q2H996SK
More data for this
Ligand-Target Pair
Isocitrate Dehydrogenase (IDH1)


(Homo sapiens (Human))
BDBM50032894
PNG
(CHEMBL3342781)
Show SMILES C[C@H](Nc1nc(C)cc(n1)N1[C@H](COC1=O)C1CC1)c1cn(cn1)-c1ccc(Cl)cc1
Show InChI InChI=1S/C22H23ClN6O2/c1-13-9-20(29-19(15-3-4-15)11-31-22(29)30)27-21(25-13)26-14(2)18-10-28(12-24-18)17-7-5-16(23)6-8-17/h5-10,12,14-15,19H,3-4,11H2,1-2H3,(H,25,26,27)/t14-,19+/m0/s1
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 17n/an/an/an/an/an/a



Therachem Research Medilab (India) Pvt. Ltd.

Curated by ChEMBL


Assay Description
Inhibition of IDH1 R132H mutant (unknown origin) using a-ketoglutarate as substrate by fluorescence biochemical assay


ACS Med Chem Lett 5: 1184-5 (2014)


Article DOI: 10.1021/ml500400g
BindingDB Entry DOI: 10.7270/Q2H996SK
More data for this
Ligand-Target Pair
Isocitrate Dehydrogenase (IDH1)


(Homo sapiens (Human))
BDBM50032893
PNG
(CHEMBL3342782)
Show SMILES C[C@H](Nc1nc(Cl)cc(n1)N1[C@H](COC1=O)C1CC1)c1cn(cn1)-c1ccc(F)cc1
Show InChI InChI=1S/C21H20ClFN6O2/c1-12(16-9-28(11-24-16)15-6-4-14(23)5-7-15)25-20-26-18(22)8-19(27-20)29-17(13-2-3-13)10-31-21(29)30/h4-9,11-13,17H,2-3,10H2,1H3,(H,25,26,27)/t12-,17+/m0/s1
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a 20n/an/an/an/an/an/a



Therachem Research Medilab (India) Pvt. Ltd.

Curated by ChEMBL


Assay Description
Inhibition of IDH1 R132H mutant (unknown origin) assessed as inhibition of [3C]2-hydroxyglutarate formation after 45 mins by LC-MS biochemical assay


ACS Med Chem Lett 5: 1184-5 (2014)


Article DOI: 10.1021/ml500400g
BindingDB Entry DOI: 10.7270/Q2H996SK
More data for this
Ligand-Target Pair
Isocitrate Dehydrogenase (IDH1)


(Homo sapiens (Human))
BDBM50032891
PNG
(CHEMBL3342784)
Show SMILES C[C@H](Nc1nccc(n1)N1C(=O)OC[C@]1(C)C1CC1)c1ccc(CN2CCC(N)CC2)c(F)c1
Show InChI InChI=1S/C25H33FN6O2/c1-16(17-3-4-18(21(26)13-17)14-31-11-8-20(27)9-12-31)29-23-28-10-7-22(30-23)32-24(33)34-15-25(32,2)19-5-6-19/h3-4,7,10,13,16,19-20H,5-6,8-9,11-12,14-15,27H2,1-2H3,(H,28,29,30)/t16-,25+/m0/s1
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 194n/an/an/an/an/an/a



Therachem Research Medilab (India) Pvt. Ltd.

Curated by ChEMBL


Assay Description
Inhibition of IDH1 R132H mutant (unknown origin) using a-ketoglutarate as substrate by fluorescence biochemical assay


ACS Med Chem Lett 5: 1184-5 (2014)


Article DOI: 10.1021/ml500400g
BindingDB Entry DOI: 10.7270/Q2H996SK
More data for this
Ligand-Target Pair
Isocitrate Dehydrogenase (IDH1)


(Homo sapiens (Human))
BDBM50032891
PNG
(CHEMBL3342784)
Show SMILES C[C@H](Nc1nccc(n1)N1C(=O)OC[C@]1(C)C1CC1)c1ccc(CN2CCC(N)CC2)c(F)c1
Show InChI InChI=1S/C25H33FN6O2/c1-16(17-3-4-18(21(26)13-17)14-31-11-8-20(27)9-12-31)29-23-28-10-7-22(30-23)32-24(33)34-15-25(32,2)19-5-6-19/h3-4,7,10,13,16,19-20H,5-6,8-9,11-12,14-15,27H2,1-2H3,(H,28,29,30)/t16-,25+/m0/s1
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 376n/an/an/an/an/an/a



Therachem Research Medilab (India) Pvt. Ltd.

Curated by ChEMBL


Assay Description
Inhibition of IDH1 R132H mutant (unknown origin) assessed as inhibition of [3C]2-hydroxyglutarate formation after 45 mins by LC-MS biochemical assay


ACS Med Chem Lett 5: 1184-5 (2014)


Article DOI: 10.1021/ml500400g
BindingDB Entry DOI: 10.7270/Q2H996SK
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%