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Compile Data Set for Download or QSAR

Marvin 2D Structure

Wt: 211.2
BDBM86115
Wt: 203.2
BDBM86116
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Wt: 221.2
BDBM86117
Wt: 223.2
BDBM86118
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Wt: 180.5
BDBM86119
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Wt: 206.2
BDBM86120
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Wt: 264.3
BDBM86121
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Wt: 324.4
BDBM86122
Wt: 322.4
BDBM86123
Wt: 275.0
BDBM86124
Wt: 254.2
BDBM86125
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Wt: 278.3
BDBM86126
Wt: 306.3
BDBM86128
Wt: 224.2
BDBM86129
Wt: 195.2
BDBM50078827
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Displayed 1 to 15 (of 25 total )  |  Next  |  Last  >>

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 43 hits in this display   
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
Methionine Aminopeptidase (MAP)


(Escherichia coli (strain K12))
BDBM50078827
PNG
(2-(pyridin-3-yl)-1H-benzo[d]imidazole | 2-Pyridin-...)
Show SMILES c1ccc2[nH]c(nc2c1)-c1cccnc1
Show InChI InChI=1S/C12H9N3/c1-2-6-11-10(5-1)14-12(15-11)9-4-3-7-13-8-9/h1-8H,(H,14,15)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Saarland University

Curated by ChEMBL


Assay Description
Inhibition of Co2+ loaded MetAP expressed in Escherichia coli


J Med Chem 49: 511-22 (2006)


Article DOI: 10.1021/jm050476z
BindingDB Entry DOI: 10.7270/Q2N58KXD
More data for this
Ligand-Target Pair
Epoxide hydratase


(Homo sapiens (Human))
BDBM50078827
PNG
(2-(pyridin-3-yl)-1H-benzo[d]imidazole | 2-Pyridin-...)
Show SMILES c1ccc2[nH]c(nc2c1)-c1cccnc1
Show InChI InChI=1S/C12H9N3/c1-2-6-11-10(5-1)14-12(15-11)9-4-3-7-13-8-9/h1-8H,(H,14,15)
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n/an/a 9.10E+4n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant soluble epoxide hydrolase (unknown origin) using PHOME as substrate incubated 15 mins prior to substrate addition measured ...


Citation and Details

Article DOI: 10.1021/ml4002562
BindingDB Entry DOI: 10.7270/Q228092M
More data for this
Ligand-Target Pair
Cytochrome P450 2B1


(Rattus norvegicus)
BDBM50078827
PNG
(2-(pyridin-3-yl)-1H-benzo[d]imidazole | 2-Pyridin-...)
Show SMILES c1ccc2[nH]c(nc2c1)-c1cccnc1
Show InChI InChI=1S/C12H9N3/c1-2-6-11-10(5-1)14-12(15-11)9-4-3-7-13-8-9/h1-8H,(H,14,15)
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n/an/a 2.00E+5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory potency to aminopyrine N-demethylase activity (P450) in hepatic microsomes from phenobarbitone-induced rats.


J Med Chem 25: 887-92 (1982)


Article DOI: 10.1021/jm00350a002
BindingDB Entry DOI: 10.7270/Q2VT1T8J
More data for this
Ligand-Target Pair
L-lactate dehydrogenase A


(Rattus norvegicus (Rat))
BDBM86126
PNG
(LDHA Inhibitor, 22)
Show SMILES Cc1nc2ccc(NC(=O)CCNC(N)=O)cc2s1
Show InChI InChI=1S/C12H14N4O2S/c1-7-15-9-3-2-8(6-10(9)19-7)16-11(17)4-5-14-12(13)18/h2-3,6H,4-5H2,1H3,(H,16,17)(H3,13,14,18)
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n/an/a>5.00E+5n/an/an/an/a7.521



AstraZeneca



Assay Description
Enzyme assay using lactate dehydrogenase A (LDHA).


J Med Chem 55: 3285-306 (2012)


Article DOI: 10.1021/jm201734r
BindingDB Entry DOI: 10.7270/Q21J9896
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
L-lactate dehydrogenase A


(Rattus norvegicus (Rat))
BDBM86120
PNG
(LDHA Inhibitor, 15)
Show SMILES CC(=O)Nc1ccc2nc(C)sc2c1
Show InChI InChI=1S/C10H10N2OS/c1-6(13)11-8-3-4-9-10(5-8)14-7(2)12-9/h3-5H,1-2H3,(H,11,13)
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n/an/a>5.00E+5n/an/an/an/a7.521



AstraZeneca



Assay Description
Enzyme assay using lactate dehydrogenase A (LDHA).


J Med Chem 55: 3285-306 (2012)


Article DOI: 10.1021/jm201734r
BindingDB Entry DOI: 10.7270/Q21J9896
More data for this
Ligand-Target Pair
L-lactate dehydrogenase A


(Rattus norvegicus (Rat))
BDBM86119
PNG
(LDHA Inhibitor, 14)
Show SMILES Clc1ccccc1-c1nnn[nH]1
Show InChI InChI=1S/C7H5ClN4/c8-6-4-2-1-3-5(6)7-9-11-12-10-7/h1-4H,(H,9,10,11,12)
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n/an/a>5.00E+5n/an/an/an/a7.521



AstraZeneca



Assay Description
Enzyme assay using lactate dehydrogenase A (LDHA).


J Med Chem 55: 3285-306 (2012)


Article DOI: 10.1021/jm201734r
BindingDB Entry DOI: 10.7270/Q21J9896
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
L-lactate dehydrogenase A


(Rattus norvegicus (Rat))
BDBM86122
PNG
(LDHA Inhibitor, 17)
Show SMILES CCCSc1nc2ccc(NC(=O)CCC(O)=O)cc2s1
Show InChI InChI=1S/C14H16N2O3S2/c1-2-7-20-14-16-10-4-3-9(8-11(10)21-14)15-12(17)5-6-13(18)19/h3-4,8H,2,5-7H2,1H3,(H,15,17)(H,18,19)
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n/an/a>5.00E+5n/an/an/an/a7.521



AstraZeneca



Assay Description
Enzyme assay using lactate dehydrogenase A (LDHA).


J Med Chem 55: 3285-306 (2012)


Article DOI: 10.1021/jm201734r
BindingDB Entry DOI: 10.7270/Q21J9896
More data for this
Ligand-Target Pair
L-lactate dehydrogenase A


(Rattus norvegicus (Rat))
BDBM86117
PNG
(LDHA Inhibitor, 12)
Show SMILES CNc1nc2ccc(NC(C)=O)cc2s1
Show InChI InChI=1S/C10H11N3OS/c1-6(14)12-7-3-4-8-9(5-7)15-10(11-2)13-8/h3-5H,1-2H3,(H,11,13)(H,12,14)
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n/an/a>5.00E+5n/an/an/an/a7.521



AstraZeneca



Assay Description
Enzyme assay using lactate dehydrogenase A (LDHA).


J Med Chem 55: 3285-306 (2012)


Article DOI: 10.1021/jm201734r
BindingDB Entry DOI: 10.7270/Q21J9896
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
L-lactate dehydrogenase A


(Rattus norvegicus (Rat))
BDBM86125
PNG
(LDHA Inhibitor, 21)
Show SMILES COc1ccc(CC(C(O)=O)C(O)=O)cc1OC
Show InChI InChI=1S/C12H14O6/c1-17-9-4-3-7(6-10(9)18-2)5-8(11(13)14)12(15)16/h3-4,6,8H,5H2,1-2H3,(H,13,14)(H,15,16)
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n/an/a>5.00E+5n/an/an/an/a7.521



AstraZeneca



Assay Description
Enzyme assay using lactate dehydrogenase A (LDHA).


J Med Chem 55: 3285-306 (2012)


Article DOI: 10.1021/jm201734r
BindingDB Entry DOI: 10.7270/Q21J9896
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
L-lactate dehydrogenase A


(Rattus norvegicus (Rat))
BDBM86124
PNG
(LDHA Inhibitor, 20)
Show SMILES OC(=O)C(Oc1ccc(Br)cc1)C(O)=O
Show InChI InChI=1S/C9H7BrO5/c10-5-1-3-6(4-2-5)15-7(8(11)12)9(13)14/h1-4,7H,(H,11,12)(H,13,14)
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n/an/a>5.00E+5n/an/an/an/a7.521



AstraZeneca



Assay Description
Enzyme assay using lactate dehydrogenase A (LDHA).


J Med Chem 55: 3285-306 (2012)


Article DOI: 10.1021/jm201734r
BindingDB Entry DOI: 10.7270/Q21J9896
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
L-lactate dehydrogenase A


(Rattus norvegicus (Rat))
BDBM86116
PNG
(LDHA Inhibitor, 11)
Show SMILES COCCNc1ncnc2ccccc12
Show InChI InChI=1S/C11H13N3O/c1-15-7-6-12-11-9-4-2-3-5-10(9)13-8-14-11/h2-5,8H,6-7H2,1H3,(H,12,13,14)
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n/an/a>5.00E+5n/an/an/an/a7.521



AstraZeneca



Assay Description
Enzyme assay using lactate dehydrogenase A (LDHA).


J Med Chem 55: 3285-306 (2012)


Article DOI: 10.1021/jm201734r
BindingDB Entry DOI: 10.7270/Q21J9896
More data for this
Ligand-Target Pair
L-lactate dehydrogenase A


(Rattus norvegicus (Rat))
BDBM50078827
PNG
(2-(pyridin-3-yl)-1H-benzo[d]imidazole | 2-Pyridin-...)
Show SMILES c1ccc2[nH]c(nc2c1)-c1cccnc1
Show InChI InChI=1S/C12H9N3/c1-2-6-11-10(5-1)14-12(15-11)9-4-3-7-13-8-9/h1-8H,(H,14,15)
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n/an/a>5.00E+5n/an/an/an/a7.521



AstraZeneca



Assay Description
Enzyme assay using lactate dehydrogenase A (LDHA).


J Med Chem 55: 3285-306 (2012)


Article DOI: 10.1021/jm201734r
BindingDB Entry DOI: 10.7270/Q21J9896
More data for this
Ligand-Target Pair
L-lactate dehydrogenase A


(Rattus norvegicus (Rat))
BDBM86115
PNG
(LDHA Inhibitor, 9)
Show SMILES O=c1[nH]n(-c2ccccc2)c2ncccc12
Show InChI InChI=1S/C12H9N3O/c16-12-10-7-4-8-13-11(10)15(14-12)9-5-2-1-3-6-9/h1-8H,(H,14,16)
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n/an/a>5.00E+5n/an/an/an/a7.521



AstraZeneca



Assay Description
Enzyme assay using lactate dehydrogenase A (LDHA).


J Med Chem 55: 3285-306 (2012)


Article DOI: 10.1021/jm201734r
BindingDB Entry DOI: 10.7270/Q21J9896
More data for this
Ligand-Target Pair
L-lactate dehydrogenase A


(Rattus norvegicus (Rat))
BDBM86123
PNG
(LDHA Inhibitor, 18)
Show SMILES OC(=O)CCC(=O)Nc1ccc2nc(SCC=C)sc2c1
Show InChI InChI=1S/C14H14N2O3S2/c1-2-7-20-14-16-10-4-3-9(8-11(10)21-14)15-12(17)5-6-13(18)19/h2-4,8H,1,5-7H2,(H,15,17)(H,18,19)
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n/an/a>5.00E+5n/an/an/an/a7.521



AstraZeneca



Assay Description
Enzyme assay using lactate dehydrogenase A (LDHA).


J Med Chem 55: 3285-306 (2012)


Article DOI: 10.1021/jm201734r
BindingDB Entry DOI: 10.7270/Q21J9896
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
L-lactate dehydrogenase A


(Rattus norvegicus (Rat))
BDBM86128
PNG
(LDHA Inhibitor, 24)
Show SMILES CCNC(=O)NCCC(=O)Nc1ccc2nc(C)sc2c1
Show InChI InChI=1S/C14H18N4O2S/c1-3-15-14(20)16-7-6-13(19)18-10-4-5-11-12(8-10)21-9(2)17-11/h4-5,8H,3,6-7H2,1-2H3,(H,18,19)(H2,15,16,20)
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n/an/a>5.00E+5n/an/an/an/a7.521



AstraZeneca



Assay Description
Enzyme assay using lactate dehydrogenase A (LDHA).


J Med Chem 55: 3285-306 (2012)


Article DOI: 10.1021/jm201734r
BindingDB Entry DOI: 10.7270/Q21J9896
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
L-lactate dehydrogenase A


(Rattus norvegicus (Rat))
BDBM86129
PNG
(LDHA Inhibitor, 25)
Show SMILES COc1ccc(CC(C(O)=O)C(O)=O)cc1
Show InChI InChI=1S/C11H12O5/c1-16-8-4-2-7(3-5-8)6-9(10(12)13)11(14)15/h2-5,9H,6H2,1H3,(H,12,13)(H,14,15)
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n/an/a>5.00E+5n/an/an/an/a7.521



AstraZeneca



Assay Description
Enzyme assay using lactate dehydrogenase A (LDHA).


J Med Chem 55: 3285-306 (2012)


Article DOI: 10.1021/jm201734r
BindingDB Entry DOI: 10.7270/Q21J9896
More data for this
Ligand-Target Pair
L-lactate dehydrogenase A


(Rattus norvegicus (Rat))
BDBM86121
PNG
(LDHA Inhibitor, 16)
Show SMILES Cc1nc2ccc(NC(=O)CCC(O)=O)cc2s1
Show InChI InChI=1S/C12H12N2O3S/c1-7-13-9-3-2-8(6-10(9)18-7)14-11(15)4-5-12(16)17/h2-3,6H,4-5H2,1H3,(H,14,15)(H,16,17)
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n/an/a>5.00E+5n/an/an/an/a7.521



AstraZeneca



Assay Description
Enzyme assay using lactate dehydrogenase A (LDHA).


J Med Chem 55: 3285-306 (2012)


Article DOI: 10.1021/jm201734r
BindingDB Entry DOI: 10.7270/Q21J9896
More data for this
Ligand-Target Pair
L-lactate dehydrogenase A


(Rattus norvegicus (Rat))
BDBM86118
PNG
(LDHA Inhibitor, 13)
Show SMILES NS(=O)(=O)c1ccc(O)c2ccccc12
Show InChI InChI=1S/C10H9NO3S/c11-15(13,14)10-6-5-9(12)7-3-1-2-4-8(7)10/h1-6,12H,(H2,11,13,14)
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n/an/a>5.00E+5n/an/an/an/a7.521



AstraZeneca



Assay Description
Enzyme assay using lactate dehydrogenase A (LDHA).


J Med Chem 55: 3285-306 (2012)


Article DOI: 10.1021/jm201734r
BindingDB Entry DOI: 10.7270/Q21J9896
More data for this
Ligand-Target Pair
L-lactate dehydrogenase A


(Rattus norvegicus (Rat))
BDBM86125
PNG
(LDHA Inhibitor, 21)
Show SMILES COc1ccc(CC(C(O)=O)C(O)=O)cc1OC
Show InChI InChI=1S/C12H14O6/c1-17-9-4-3-7(6-10(9)18-2)5-8(11(13)14)12(15)16/h3-4,6,8H,5H2,1-2H3,(H,13,14)(H,15,16)
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n/an/an/a 1.00E+6n/an/an/a7.5n/a



AstraZeneca



Assay Description
NMR spectra were acquired on Bruker Avance 600 MHz spectrometers at 298 K using a 5 mm triple-resonance HCN cryoprobe. Ligand binding was detected u...


J Med Chem 55: 3285-306 (2012)


Article DOI: 10.1021/jm201734r
BindingDB Entry DOI: 10.7270/Q21J9896
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
L-lactate dehydrogenase A


(Rattus norvegicus (Rat))
BDBM86126
PNG
(LDHA Inhibitor, 22)
Show SMILES Cc1nc2ccc(NC(=O)CCNC(N)=O)cc2s1
Show InChI InChI=1S/C12H14N4O2S/c1-7-15-9-3-2-8(6-10(9)19-7)16-11(17)4-5-14-12(13)18/h2-3,6H,4-5H2,1H3,(H,16,17)(H3,13,14,18)
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n/an/an/a 7.70E+5n/an/an/a7.4n/a



AstraZeneca



Assay Description
A BIAcore 3000 or a BIAcore S51 instrument (GE Healthcare) was used to detect binding interactions using a direct binding assay format.


J Med Chem 55: 3285-306 (2012)


Article DOI: 10.1021/jm201734r
BindingDB Entry DOI: 10.7270/Q21J9896
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
L-lactate dehydrogenase A


(Rattus norvegicus (Rat))
BDBM86128
PNG
(LDHA Inhibitor, 24)
Show SMILES CCNC(=O)NCCC(=O)Nc1ccc2nc(C)sc2c1
Show InChI InChI=1S/C14H18N4O2S/c1-3-15-14(20)16-7-6-13(19)18-10-4-5-11-12(8-10)21-9(2)17-11/h4-5,8H,3,6-7H2,1-2H3,(H,18,19)(H2,15,16,20)
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n/an/an/a 1.60E+5n/an/an/a7.4n/a



AstraZeneca



Assay Description
A BIAcore 3000 or a BIAcore S51 instrument (GE Healthcare) was used to detect binding interactions using a direct binding assay format.


J Med Chem 55: 3285-306 (2012)


Article DOI: 10.1021/jm201734r
BindingDB Entry DOI: 10.7270/Q21J9896
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
L-lactate dehydrogenase A


(Rattus norvegicus (Rat))
BDBM86129
PNG
(LDHA Inhibitor, 25)
Show SMILES COc1ccc(CC(C(O)=O)C(O)=O)cc1
Show InChI InChI=1S/C11H12O5/c1-16-8-4-2-7(3-5-8)6-9(10(12)13)11(14)15/h2-5,9H,6H2,1H3,(H,12,13)(H,14,15)
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AstraZeneca



Assay Description
A BIAcore 3000 or a BIAcore S51 instrument (GE Healthcare) was used to detect binding interactions using a direct binding assay format.


J Med Chem 55: 3285-306 (2012)


Article DOI: 10.1021/jm201734r
BindingDB Entry DOI: 10.7270/Q21J9896
More data for this
Ligand-Target Pair
L-lactate dehydrogenase A


(Rattus norvegicus (Rat))
BDBM86129
PNG
(LDHA Inhibitor, 25)
Show SMILES COc1ccc(CC(C(O)=O)C(O)=O)cc1
Show InChI InChI=1S/C11H12O5/c1-16-8-4-2-7(3-5-8)6-9(10(12)13)11(14)15/h2-5,9H,6H2,1H3,(H,12,13)(H,14,15)
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n/an/an/a 2.40E+5n/an/an/a7.5n/a



AstraZeneca



Assay Description
NMR spectra were acquired on Bruker Avance 600 MHz spectrometers at 298 K using a 5 mm triple-resonance HCN cryoprobe. Ligand binding was detected u...


J Med Chem 55: 3285-306 (2012)


Article DOI: 10.1021/jm201734r
BindingDB Entry DOI: 10.7270/Q21J9896
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase mTOR


(Homo sapiens (human))
BDBM50078827
PNG
(2-(pyridin-3-yl)-1H-benzo[d]imidazole | 2-Pyridin-...)
Show SMILES c1ccc2[nH]c(nc2c1)-c1cccnc1
Show InChI InChI=1S/C12H9N3/c1-2-6-11-10(5-1)14-12(15-11)9-4-3-7-13-8-9/h1-8H,(H,14,15)
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n/an/an/a 4.10E+5n/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Dissociation constant when binding to FK506 binding protein (FKBP).


J Med Chem 42: 2498-503 (1999)


Article DOI: 10.1021/jm990073x
BindingDB Entry DOI: 10.7270/Q2639NZB
More data for this
Ligand-Target Pair
L-lactate dehydrogenase A


(Rattus norvegicus (Rat))
BDBM86124
PNG
(LDHA Inhibitor, 20)
Show SMILES OC(=O)C(Oc1ccc(Br)cc1)C(O)=O
Show InChI InChI=1S/C9H7BrO5/c10-5-1-3-6(4-2-5)15-7(8(11)12)9(13)14/h1-4,7H,(H,11,12)(H,13,14)
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n/an/an/a 4.70E+5n/an/an/a7.5n/a



AstraZeneca



Assay Description
NMR spectra were acquired on Bruker Avance 600 MHz spectrometers at 298 K using a 5 mm triple-resonance HCN cryoprobe. Ligand binding was detected u...


J Med Chem 55: 3285-306 (2012)


Article DOI: 10.1021/jm201734r
BindingDB Entry DOI: 10.7270/Q21J9896
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
L-lactate dehydrogenase A


(Rattus norvegicus (Rat))
BDBM86125
PNG
(LDHA Inhibitor, 21)
Show SMILES COc1ccc(CC(C(O)=O)C(O)=O)cc1OC
Show InChI InChI=1S/C12H14O6/c1-17-9-4-3-7(6-10(9)18-2)5-8(11(13)14)12(15)16/h3-4,6,8H,5H2,1-2H3,(H,13,14)(H,15,16)
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n/an/an/a 2.80E+5n/an/an/a7.4n/a



AstraZeneca



Assay Description
A BIAcore 3000 or a BIAcore S51 instrument (GE Healthcare) was used to detect binding interactions using a direct binding assay format.


J Med Chem 55: 3285-306 (2012)


Article DOI: 10.1021/jm201734r
BindingDB Entry DOI: 10.7270/Q21J9896
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
L-lactate dehydrogenase A


(Rattus norvegicus (Rat))
BDBM86124
PNG
(LDHA Inhibitor, 20)
Show SMILES OC(=O)C(Oc1ccc(Br)cc1)C(O)=O
Show InChI InChI=1S/C9H7BrO5/c10-5-1-3-6(4-2-5)15-7(8(11)12)9(13)14/h1-4,7H,(H,11,12)(H,13,14)
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n/an/an/a 2.10E+5n/an/an/a7.4n/a



AstraZeneca



Assay Description
A BIAcore 3000 or a BIAcore S51 instrument (GE Healthcare) was used to detect binding interactions using a direct binding assay format.


J Med Chem 55: 3285-306 (2012)


Article DOI: 10.1021/jm201734r
BindingDB Entry DOI: 10.7270/Q21J9896
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
L-lactate dehydrogenase A


(Rattus norvegicus (Rat))
BDBM86123
PNG
(LDHA Inhibitor, 18)
Show SMILES OC(=O)CCC(=O)Nc1ccc2nc(SCC=C)sc2c1
Show InChI InChI=1S/C14H14N2O3S2/c1-2-7-20-14-16-10-4-3-9(8-11(10)21-14)15-12(17)5-6-13(18)19/h2-4,8H,1,5-7H2,(H,15,17)(H,18,19)
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n/an/an/a 1.70E+5n/an/an/a7.5n/a



AstraZeneca



Assay Description
NMR spectra were acquired on Bruker Avance 600 MHz spectrometers at 298 K using a 5 mm triple-resonance HCN cryoprobe. Ligand binding was detected u...


J Med Chem 55: 3285-306 (2012)


Article DOI: 10.1021/jm201734r
BindingDB Entry DOI: 10.7270/Q21J9896
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
L-lactate dehydrogenase A


(Rattus norvegicus (Rat))
BDBM86122
PNG
(LDHA Inhibitor, 17)
Show SMILES CCCSc1nc2ccc(NC(=O)CCC(O)=O)cc2s1
Show InChI InChI=1S/C14H16N2O3S2/c1-2-7-20-14-16-10-4-3-9(8-11(10)21-14)15-12(17)5-6-13(18)19/h3-4,8H,2,5-7H2,1H3,(H,15,17)(H,18,19)
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n/an/an/a 9.20E+4n/an/an/a7.5n/a



AstraZeneca



Assay Description
NMR spectra were acquired on Bruker Avance 600 MHz spectrometers at 298 K using a 5 mm triple-resonance HCN cryoprobe. Ligand binding was detected u...


J Med Chem 55: 3285-306 (2012)


Article DOI: 10.1021/jm201734r
BindingDB Entry DOI: 10.7270/Q21J9896
More data for this
Ligand-Target Pair
L-lactate dehydrogenase A


(Rattus norvegicus (Rat))
BDBM86121
PNG
(LDHA Inhibitor, 16)
Show SMILES Cc1nc2ccc(NC(=O)CCC(O)=O)cc2s1
Show InChI InChI=1S/C12H12N2O3S/c1-7-13-9-3-2-8(6-10(9)18-7)14-11(15)4-5-12(16)17/h2-3,6H,4-5H2,1H3,(H,14,15)(H,16,17)
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n/an/an/a 5.40E+5n/an/an/a7.5n/a



AstraZeneca



Assay Description
NMR spectra were acquired on Bruker Avance 600 MHz spectrometers at 298 K using a 5 mm triple-resonance HCN cryoprobe. Ligand binding was detected u...


J Med Chem 55: 3285-306 (2012)


Article DOI: 10.1021/jm201734r
BindingDB Entry DOI: 10.7270/Q21J9896
More data for this
Ligand-Target Pair
L-lactate dehydrogenase A


(Rattus norvegicus (Rat))
BDBM86123
PNG
(LDHA Inhibitor, 18)
Show SMILES OC(=O)CCC(=O)Nc1ccc2nc(SCC=C)sc2c1
Show InChI InChI=1S/C14H14N2O3S2/c1-2-7-20-14-16-10-4-3-9(8-11(10)21-14)15-12(17)5-6-13(18)19/h2-4,8H,1,5-7H2,(H,15,17)(H,18,19)
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n/an/an/a 1.30E+5n/an/an/a7.5n/a



AstraZeneca



Assay Description
A BIAcore 3000 or a BIAcore S51 instrument (GE Healthcare) was used to detect binding interactions using a direct binding assay format.


J Med Chem 55: 3285-306 (2012)


Article DOI: 10.1021/jm201734r
BindingDB Entry DOI: 10.7270/Q21J9896
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
L-lactate dehydrogenase A


(Rattus norvegicus (Rat))
BDBM86122
PNG
(LDHA Inhibitor, 17)
Show SMILES CCCSc1nc2ccc(NC(=O)CCC(O)=O)cc2s1
Show InChI InChI=1S/C14H16N2O3S2/c1-2-7-20-14-16-10-4-3-9(8-11(10)21-14)15-12(17)5-6-13(18)19/h3-4,8H,2,5-7H2,1H3,(H,15,17)(H,18,19)
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n/an/an/a 4.00E+4n/an/an/a7.5n/a



AstraZeneca



Assay Description
A BIAcore 3000 or a BIAcore S51 instrument (GE Healthcare) was used to detect binding interactions using a direct binding assay format.


J Med Chem 55: 3285-306 (2012)


Article DOI: 10.1021/jm201734r
BindingDB Entry DOI: 10.7270/Q21J9896
More data for this
Ligand-Target Pair
L-lactate dehydrogenase A


(Rattus norvegicus (Rat))
BDBM86121
PNG
(LDHA Inhibitor, 16)
Show SMILES Cc1nc2ccc(NC(=O)CCC(O)=O)cc2s1
Show InChI InChI=1S/C12H12N2O3S/c1-7-13-9-3-2-8(6-10(9)18-7)14-11(15)4-5-12(16)17/h2-3,6H,4-5H2,1H3,(H,14,15)(H,16,17)
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n/an/an/a 5.00E+5n/an/an/a7.5n/a



AstraZeneca



Assay Description
A BIAcore 3000 or a BIAcore S51 instrument (GE Healthcare) was used to detect binding interactions using a direct binding assay format.


J Med Chem 55: 3285-306 (2012)


Article DOI: 10.1021/jm201734r
BindingDB Entry DOI: 10.7270/Q21J9896
More data for this
Ligand-Target Pair
L-lactate dehydrogenase A


(Rattus norvegicus (Rat))
BDBM86120
PNG
(LDHA Inhibitor, 15)
Show SMILES CC(=O)Nc1ccc2nc(C)sc2c1
Show InChI InChI=1S/C10H10N2OS/c1-6(13)11-8-3-4-9-10(5-8)14-7(2)12-9/h3-5H,1-2H3,(H,11,13)
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n/an/an/a 7.90E+5n/an/an/a7.5n/a



AstraZeneca



Assay Description
A BIAcore 3000 or a BIAcore S51 instrument (GE Healthcare) was used to detect binding interactions using a direct binding assay format.


J Med Chem 55: 3285-306 (2012)


Article DOI: 10.1021/jm201734r
BindingDB Entry DOI: 10.7270/Q21J9896
More data for this
Ligand-Target Pair
L-lactate dehydrogenase A


(Rattus norvegicus (Rat))
BDBM86117
PNG
(LDHA Inhibitor, 12)
Show SMILES CNc1nc2ccc(NC(C)=O)cc2s1
Show InChI InChI=1S/C10H11N3OS/c1-6(14)12-7-3-4-8-9(5-7)15-10(11-2)13-8/h3-5H,1-2H3,(H,11,13)(H,12,14)
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n/an/an/a 7.70E+5n/an/an/a7.4n/a



AstraZeneca



Assay Description
A BIAcore 3000 or a BIAcore S51 instrument (GE Healthcare) was used to detect binding interactions using a direct binding assay format.


J Med Chem 55: 3285-306 (2012)


Article DOI: 10.1021/jm201734r
BindingDB Entry DOI: 10.7270/Q21J9896
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
L-lactate dehydrogenase A


(Rattus norvegicus (Rat))
BDBM86116
PNG
(LDHA Inhibitor, 11)
Show SMILES COCCNc1ncnc2ccccc12
Show InChI InChI=1S/C11H13N3O/c1-15-7-6-12-11-9-4-2-3-5-10(9)13-8-14-11/h2-5,8H,6-7H2,1H3,(H,12,13,14)
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n/an/an/a 3.00E+6n/an/an/a7.4n/a



AstraZeneca



Assay Description
A BIAcore 3000 or a BIAcore S51 instrument (GE Healthcare) was used to detect binding interactions using a direct binding assay format.


J Med Chem 55: 3285-306 (2012)


Article DOI: 10.1021/jm201734r
BindingDB Entry DOI: 10.7270/Q21J9896
More data for this
Ligand-Target Pair
L-lactate dehydrogenase A


(Rattus norvegicus (Rat))
BDBM86115
PNG
(LDHA Inhibitor, 9)
Show SMILES O=c1[nH]n(-c2ccccc2)c2ncccc12
Show InChI InChI=1S/C12H9N3O/c16-12-10-7-4-8-13-11(10)15(14-12)9-5-2-1-3-6-9/h1-8H,(H,14,16)
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n/an/an/a 1.60E+6n/an/an/a7.4n/a



AstraZeneca



Assay Description
A BIAcore 3000 or a BIAcore S51 instrument (GE Healthcare) was used to detect binding interactions using a direct binding assay format.


J Med Chem 55: 3285-306 (2012)


Article DOI: 10.1021/jm201734r
BindingDB Entry DOI: 10.7270/Q21J9896
More data for this
Ligand-Target Pair
L-lactate dehydrogenase A


(Rattus norvegicus (Rat))
BDBM86119
PNG
(LDHA Inhibitor, 14)
Show SMILES Clc1ccccc1-c1nnn[nH]1
Show InChI InChI=1S/C7H5ClN4/c8-6-4-2-1-3-5(6)7-9-11-12-10-7/h1-4H,(H,9,10,11,12)
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n/an/an/a 4.20E+6n/an/an/a7.5n/a



AstraZeneca



Assay Description
NMR spectra were acquired on Bruker Avance 600 MHz spectrometers at 298 K using a 5 mm triple-resonance HCN cryoprobe. Ligand binding was detected u...


J Med Chem 55: 3285-306 (2012)


Article DOI: 10.1021/jm201734r
BindingDB Entry DOI: 10.7270/Q21J9896
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
L-lactate dehydrogenase A


(Rattus norvegicus (Rat))
BDBM86118
PNG
(LDHA Inhibitor, 13)
Show SMILES NS(=O)(=O)c1ccc(O)c2ccccc12
Show InChI InChI=1S/C10H9NO3S/c11-15(13,14)10-6-5-9(12)7-3-1-2-4-8(7)10/h1-6,12H,(H2,11,13,14)
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n/an/an/a 4.00E+5n/an/an/a7.5n/a



AstraZeneca



Assay Description
NMR spectra were acquired on Bruker Avance 600 MHz spectrometers at 298 K using a 5 mm triple-resonance HCN cryoprobe. Ligand binding was detected u...


J Med Chem 55: 3285-306 (2012)


Article DOI: 10.1021/jm201734r
BindingDB Entry DOI: 10.7270/Q21J9896
More data for this
Ligand-Target Pair
L-lactate dehydrogenase A


(Rattus norvegicus (Rat))
BDBM86117
PNG
(LDHA Inhibitor, 12)
Show SMILES CNc1nc2ccc(NC(C)=O)cc2s1
Show InChI InChI=1S/C10H11N3OS/c1-6(14)12-7-3-4-8-9(5-7)15-10(11-2)13-8/h3-5H,1-2H3,(H,11,13)(H,12,14)
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AstraZeneca



Assay Description
NMR spectra were acquired on Bruker Avance 600 MHz spectrometers at 298 K using a 5 mm triple-resonance HCN cryoprobe. Ligand binding was detected u...


J Med Chem 55: 3285-306 (2012)


Article DOI: 10.1021/jm201734r
BindingDB Entry DOI: 10.7270/Q21J9896
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
L-lactate dehydrogenase A


(Rattus norvegicus (Rat))
BDBM86116
PNG
(LDHA Inhibitor, 11)
Show SMILES COCCNc1ncnc2ccccc12
Show InChI InChI=1S/C11H13N3O/c1-15-7-6-12-11-9-4-2-3-5-10(9)13-8-14-11/h2-5,8H,6-7H2,1H3,(H,12,13,14)
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n/an/an/a 2.40E+6n/an/an/a7.5n/a



AstraZeneca



Assay Description
NMR spectra were acquired on Bruker Avance 600 MHz spectrometers at 298 K using a 5 mm triple-resonance HCN cryoprobe. Ligand binding was detected u...


J Med Chem 55: 3285-306 (2012)


Article DOI: 10.1021/jm201734r
BindingDB Entry DOI: 10.7270/Q21J9896
More data for this
Ligand-Target Pair
L-lactate dehydrogenase A


(Rattus norvegicus (Rat))
BDBM86115
PNG
(LDHA Inhibitor, 9)
Show SMILES O=c1[nH]n(-c2ccccc2)c2ncccc12
Show InChI InChI=1S/C12H9N3O/c16-12-10-7-4-8-13-11(10)15(14-12)9-5-2-1-3-6-9/h1-8H,(H,14,16)
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n/an/an/a 3.00E+5n/an/an/a7.5n/a



AstraZeneca



Assay Description
NMR spectra were acquired on Bruker Avance 600 MHz spectrometers at 298 K using a 5 mm triple-resonance HCN cryoprobe. Ligand binding was detected u...


J Med Chem 55: 3285-306 (2012)


Article DOI: 10.1021/jm201734r
BindingDB Entry DOI: 10.7270/Q21J9896
More data for this
Ligand-Target Pair
L-lactate dehydrogenase A


(Rattus norvegicus (Rat))
BDBM50078827
PNG
(2-(pyridin-3-yl)-1H-benzo[d]imidazole | 2-Pyridin-...)
Show SMILES c1ccc2[nH]c(nc2c1)-c1cccnc1
Show InChI InChI=1S/C12H9N3/c1-2-6-11-10(5-1)14-12(15-11)9-4-3-7-13-8-9/h1-8H,(H,14,15)
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n/an/an/a 1.40E+6n/an/an/a7.5n/a



AstraZeneca



Assay Description
NMR spectra were acquired on Bruker Avance 600 MHz spectrometers at 298 K using a 5 mm triple-resonance HCN cryoprobe. Ligand binding was detected u...


J Med Chem 55: 3285-306 (2012)


Article DOI: 10.1021/jm201734r
BindingDB Entry DOI: 10.7270/Q21J9896
More data for this
Ligand-Target Pair