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Compile Data Set for Download or QSAR

Found 153 hits with Last Name = 'granchi' and Initial = 'c'   
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
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50346462
PNG
((E)-2-chloro-4,4'-dihydroxybiphenyl-3-carbaldehyde...)
Show SMILES Oc1ccc(cc1)-c1ccc(O)c(CN=O)c1Cl
Show InChI InChI=1S/C13H10ClNO3/c14-13-10(8-1-3-9(16)4-2-8)5-6-12(17)11(13)7-15-18/h1-6,16-17H,7H2
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0.380n/an/an/an/an/an/an/an/a



Universit£ di Pisa

Curated by ChEMBL


Assay Description
Displacement of [3H]estradiol from human full-length ERbeta receptor by competitive radiometric binding assay


Eur J Med Chem 46: 2453-62 (2011)


Article DOI: 10.1016/j.ejmech.2011.03.030
BindingDB Entry DOI: 10.7270/Q2ZC8362
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50346463
PNG
((E)-2-chloro-3'-fluoro-4,4'-dihydroxybiphenyl-3-ca...)
Show SMILES Oc1ccc(cc1F)-c1ccc(O)c(CN=O)c1Cl
Show InChI InChI=1S/C13H9ClFNO3/c14-13-8(2-4-11(17)9(13)6-16-19)7-1-3-12(18)10(15)5-7/h1-5,17-18H,6H2
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0.570n/an/an/an/an/an/an/an/a



Universit£ di Pisa

Curated by ChEMBL


Assay Description
Displacement of [3H]estradiol from human full-length ERbeta receptor by competitive radiometric binding assay


Eur J Med Chem 46: 2453-62 (2011)


Article DOI: 10.1016/j.ejmech.2011.03.030
BindingDB Entry DOI: 10.7270/Q2ZC8362
More data for this
Ligand-Target Pair
Lactate dehydrogenase A (LDHA)


(Homo sapiens (Human))
BDBM50103568
PNG
(CHEMBL3335794)
Show SMILES COc1ncc(-c2ccc3c(Nc4cc(Oc5cc(F)cc(F)c5)cc(c4)C(O)=O)c(cnc3c2)S(=O)(=O)NC2CC2)c(OC)n1
Show InChI InChI=1S/C31H25F2N5O7S/c1-43-29-25(14-35-31(37-29)44-2)16-3-6-24-26(9-16)34-15-27(46(41,42)38-20-4-5-20)28(24)36-21-7-17(30(39)40)8-22(13-21)45-23-11-18(32)10-19(33)12-23/h3,6-15,20,38H,4-5H2,1-2H3,(H,34,36)(H,39,40)
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4.80n/an/an/an/an/an/an/an/a



Universit£ di Pisa

Curated by ChEMBL


Assay Description
Inhibition of LDHA (unknown origin)


Bioorg Med Chem Lett 24: 4915-25 (2014)


BindingDB Entry DOI: 10.7270/Q25Q4XV9
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50255198
PNG
((E)-3-Chloro-4-(3-fluoro-4-hydroxyphenyl)salicylal...)
Show SMILES Oc1ccc(cc1F)-c1ccc(CN=O)c(O)c1Cl
Show InChI InChI=1S/C13H9ClFNO3/c14-12-9(3-1-8(6-16-19)13(12)18)7-2-4-11(17)10(15)5-7/h1-5,17-18H,6H2
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7.10n/an/an/an/an/an/an/an/a



Universita di Pisa

Curated by ChEMBL


Assay Description
Displacement of [3H]estradiol from full-length human estrogen receptor beta by radiometric assay relative to estradiol


J Med Chem 52: 858-67 (2009)


Article DOI: 10.1021/jm801458t
BindingDB Entry DOI: 10.7270/Q23R0SRH
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM26192
PNG
(3,5-difluorophenol | phenol derivative, 6)
Show SMILES Oc1cc(F)cc(F)c1
Show InChI InChI=1S/C6H4F2O/c7-4-1-5(8)3-6(9)2-4/h1-3,9H
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944n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Pisa

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carbonic anhydrase 9 preincubated for 15 mins by CO2 hydration stopped-flow assay


Bioorg Med Chem 21: 1511-5 (2013)


Article DOI: 10.1016/j.bmc.2012.08.057
BindingDB Entry DOI: 10.7270/Q2891765
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50346462
PNG
((E)-2-chloro-4,4'-dihydroxybiphenyl-3-carbaldehyde...)
Show SMILES Oc1ccc(cc1)-c1ccc(O)c(CN=O)c1Cl
Show InChI InChI=1S/C13H10ClNO3/c14-13-10(8-1-3-9(16)4-2-8)5-6-12(17)11(13)7-15-18/h1-6,16-17H,7H2
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2.30E+3n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Pisa

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by CO2 hydration stopped-flow assay


Bioorg Med Chem 21: 1511-5 (2013)


Article DOI: 10.1016/j.bmc.2012.08.057
BindingDB Entry DOI: 10.7270/Q2891765
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50428445
PNG
(CHEMBL272457)
Show SMILES Oc1ccc(cc1)-c1ccc(CN=O)c(O)c1C#N
Show InChI InChI=1S/C14H10N2O3/c15-7-13-12(9-1-4-11(17)5-2-9)6-3-10(8-16-19)14(13)18/h1-6,17-18H,8H2
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3.14E+3n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Pisa

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carbonic anhydrase 12 preincubated for 15 mins by CO2 hydration stopped-flow assay


Bioorg Med Chem 21: 1511-5 (2013)


Article DOI: 10.1016/j.bmc.2012.08.057
BindingDB Entry DOI: 10.7270/Q2891765
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50428447
PNG
(CHEMBL479638)
Show SMILES CC(N=O)c1ccc(-c2ccc(O)cc2)c(Cl)c1O
Show InChI InChI=1S/C14H12ClNO3/c1-8(16-19)11-6-7-12(13(15)14(11)18)9-2-4-10(17)5-3-9/h2-8,17-18H,1H3
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3.32E+3n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Pisa

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by CO2 hydration stopped-flow assay


Bioorg Med Chem 21: 1511-5 (2013)


Article DOI: 10.1016/j.bmc.2012.08.057
BindingDB Entry DOI: 10.7270/Q2891765
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50428449
PNG
(CHEMBL449451)
Show SMILES COc1ccc(cc1F)-c1ccc(O)c(CN=O)c1
Show InChI InChI=1S/C14H12FNO3/c1-19-14-5-3-10(7-12(14)15)9-2-4-13(17)11(6-9)8-16-18/h2-7,17H,8H2,1H3
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3.66E+3n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Pisa

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by CO2 hydration stopped-flow assay


Bioorg Med Chem 21: 1511-5 (2013)


Article DOI: 10.1016/j.bmc.2012.08.057
BindingDB Entry DOI: 10.7270/Q2891765
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50346463
PNG
((E)-2-chloro-3'-fluoro-4,4'-dihydroxybiphenyl-3-ca...)
Show SMILES Oc1ccc(cc1F)-c1ccc(O)c(CN=O)c1Cl
Show InChI InChI=1S/C13H9ClFNO3/c14-13-8(2-4-11(17)9(13)6-16-19)7-1-3-12(18)10(15)5-7/h1-5,17-18H,6H2
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3.74E+3n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Pisa

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by CO2 hydration stopped-flow assay


Bioorg Med Chem 21: 1511-5 (2013)


Article DOI: 10.1016/j.bmc.2012.08.057
BindingDB Entry DOI: 10.7270/Q2891765
More data for this
Ligand-Target Pair
Phosphoglycerate mutase 1


(Homo sapiens (Human))
BDBM50103572
PNG
(CHEMBL3335789)
Show SMILES Oc1c(O)c(cc2C(=O)c3ccccc3C(=O)c12)S(=O)(=O)Nc1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C21H12F3NO6S/c22-21(23,24)10-5-7-11(8-6-10)25-32(30,31)15-9-14-16(20(29)19(15)28)18(27)13-4-2-1-3-12(13)17(14)26/h1-9,25,28-29H
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3.91E+3n/an/an/an/an/an/an/an/a



Universit£ di Pisa

Curated by ChEMBL


Assay Description
Inhibition of PGM1 (unknown origin) by enzymatic assay


Bioorg Med Chem Lett 24: 4915-25 (2014)


BindingDB Entry DOI: 10.7270/Q25Q4XV9
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50346462
PNG
((E)-2-chloro-4,4'-dihydroxybiphenyl-3-carbaldehyde...)
Show SMILES Oc1ccc(cc1)-c1ccc(O)c(CN=O)c1Cl
Show InChI InChI=1S/C13H10ClNO3/c14-13-10(8-1-3-9(16)4-2-8)5-6-12(17)11(13)7-15-18/h1-6,16-17H,7H2
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3.98E+3n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Pisa

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins by CO2 hydration stopped-flow assay


Bioorg Med Chem 21: 1511-5 (2013)


Article DOI: 10.1016/j.bmc.2012.08.057
BindingDB Entry DOI: 10.7270/Q2891765
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50428450
PNG
(CHEMBL475278)
Show SMILES Oc1ccc(cc1F)-c1ccc(O)c(CN=O)c1
Show InChI InChI=1S/C13H10FNO3/c14-11-6-9(2-4-13(11)17)8-1-3-12(16)10(5-8)7-15-18/h1-6,16-17H,7H2
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4.13E+3n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Pisa

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by CO2 hydration stopped-flow assay


Bioorg Med Chem 21: 1511-5 (2013)


Article DOI: 10.1016/j.bmc.2012.08.057
BindingDB Entry DOI: 10.7270/Q2891765
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50428450
PNG
(CHEMBL475278)
Show SMILES Oc1ccc(cc1F)-c1ccc(O)c(CN=O)c1
Show InChI InChI=1S/C13H10FNO3/c14-11-6-9(2-4-13(11)17)8-1-3-12(16)10(5-8)7-15-18/h1-6,16-17H,7H2
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4.24E+3n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Pisa

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carbonic anhydrase 12 preincubated for 15 mins by CO2 hydration stopped-flow assay


Bioorg Med Chem 21: 1511-5 (2013)


Article DOI: 10.1016/j.bmc.2012.08.057
BindingDB Entry DOI: 10.7270/Q2891765
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50346462
PNG
((E)-2-chloro-4,4'-dihydroxybiphenyl-3-carbaldehyde...)
Show SMILES Oc1ccc(cc1)-c1ccc(O)c(CN=O)c1Cl
Show InChI InChI=1S/C13H10ClNO3/c14-13-10(8-1-3-9(16)4-2-8)5-6-12(17)11(13)7-15-18/h1-6,16-17H,7H2
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4.31E+3n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Pisa

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carbonic anhydrase 12 preincubated for 15 mins by CO2 hydration stopped-flow assay


Bioorg Med Chem 21: 1511-5 (2013)


Article DOI: 10.1016/j.bmc.2012.08.057
BindingDB Entry DOI: 10.7270/Q2891765
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50428447
PNG
(CHEMBL479638)
Show SMILES CC(N=O)c1ccc(-c2ccc(O)cc2)c(Cl)c1O
Show InChI InChI=1S/C14H12ClNO3/c1-8(16-19)11-6-7-12(13(15)14(11)18)9-2-4-10(17)5-3-9/h2-8,17-18H,1H3
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4.53E+3n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Pisa

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carbonic anhydrase 12 preincubated for 15 mins by CO2 hydration stopped-flow assay


Bioorg Med Chem 21: 1511-5 (2013)


Article DOI: 10.1016/j.bmc.2012.08.057
BindingDB Entry DOI: 10.7270/Q2891765
More data for this
Ligand-Target Pair
Lactate dehydrogenase A (LDHA)


(Homo sapiens (Human))
BDBM50339607
PNG
(1-Hydroxy-6-phenyl-4-trifluoromethyl-1H-indole-2-c...)
Show SMILES OC(=O)c1cc2c(cc(cc2n1O)-c1ccccc1)C(F)(F)F
Show InChI InChI=1S/C16H10F3NO3/c17-16(18,19)12-6-10(9-4-2-1-3-5-9)7-13-11(12)8-14(15(21)22)20(13)23/h1-8,23H,(H,21,22)
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4.70E+3n/an/an/an/an/an/an/an/a



Universita` di Pisa

Curated by ChEMBL


Assay Description
Competitive inhibition of human LDH-A using pyruvate as substrate after 5 mins by calorimetric assay relative to control


J Med Chem 54: 1599-612 (2011)


Article DOI: 10.1021/jm101007q
BindingDB Entry DOI: 10.7270/Q2J38SVC
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50428448
PNG
(CHEMBL479836)
Show SMILES CC(N=O)c1ccc(-c2ccc(O)c(F)c2)c(Cl)c1O
Show InChI InChI=1S/C14H11ClFNO3/c1-7(17-20)9-3-4-10(13(15)14(9)19)8-2-5-12(18)11(16)6-8/h2-7,18-19H,1H3
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4.77E+3n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Pisa

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carbonic anhydrase 12 preincubated for 15 mins by CO2 hydration stopped-flow assay


Bioorg Med Chem 21: 1511-5 (2013)


Article DOI: 10.1016/j.bmc.2012.08.057
BindingDB Entry DOI: 10.7270/Q2891765
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50428448
PNG
(CHEMBL479836)
Show SMILES CC(N=O)c1ccc(-c2ccc(O)c(F)c2)c(Cl)c1O
Show InChI InChI=1S/C14H11ClFNO3/c1-7(17-20)9-3-4-10(13(15)14(9)19)8-2-5-12(18)11(16)6-8/h2-7,18-19H,1H3
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4.96E+3n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Pisa

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by CO2 hydration stopped-flow assay


Bioorg Med Chem 21: 1511-5 (2013)


Article DOI: 10.1016/j.bmc.2012.08.057
BindingDB Entry DOI: 10.7270/Q2891765
More data for this
Ligand-Target Pair
Lactate dehydrogenase A (LDHA)


(Homo sapiens (Human))
BDBM50103570
PNG
(CHEMBL3335796)
Show SMILES COC(=O)c1cc2c(cc(cc2n1O)-c1ccccc1)C(F)(F)F
Show InChI InChI=1S/C17H12F3NO3/c1-24-16(22)15-9-12-13(17(18,19)20)7-11(8-14(12)21(15)23)10-5-3-2-4-6-10/h2-9,23H,1H3
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5.10E+3n/an/an/an/an/an/an/an/a



Universit£ di Pisa

Curated by ChEMBL


Assay Description
Inhibition of LDHA (unknown origin)


Bioorg Med Chem Lett 24: 4915-25 (2014)


BindingDB Entry DOI: 10.7270/Q25Q4XV9
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50346463
PNG
((E)-2-chloro-3'-fluoro-4,4'-dihydroxybiphenyl-3-ca...)
Show SMILES Oc1ccc(cc1F)-c1ccc(O)c(CN=O)c1Cl
Show InChI InChI=1S/C13H9ClFNO3/c14-13-8(2-4-11(17)9(13)6-16-19)7-1-3-12(18)10(15)5-7/h1-5,17-18H,6H2
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5.53E+3n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Pisa

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carbonic anhydrase 12 preincubated for 15 mins by CO2 hydration stopped-flow assay


Bioorg Med Chem 21: 1511-5 (2013)


Article DOI: 10.1016/j.bmc.2012.08.057
BindingDB Entry DOI: 10.7270/Q2891765
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50428445
PNG
(CHEMBL272457)
Show SMILES Oc1ccc(cc1)-c1ccc(CN=O)c(O)c1C#N
Show InChI InChI=1S/C14H10N2O3/c15-7-13-12(9-1-4-11(17)5-2-9)6-3-10(8-16-19)14(13)18/h1-6,17-18H,8H2
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5.87E+3n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Pisa

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by CO2 hydration stopped-flow assay


Bioorg Med Chem 21: 1511-5 (2013)


Article DOI: 10.1016/j.bmc.2012.08.057
BindingDB Entry DOI: 10.7270/Q2891765
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50428449
PNG
(CHEMBL449451)
Show SMILES COc1ccc(cc1F)-c1ccc(O)c(CN=O)c1
Show InChI InChI=1S/C14H12FNO3/c1-19-14-5-3-10(7-12(14)15)9-2-4-13(17)11(6-9)8-16-18/h2-7,17H,8H2,1H3
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5.94E+3n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Pisa

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carbonic anhydrase 12 preincubated for 15 mins by CO2 hydration stopped-flow assay


Bioorg Med Chem 21: 1511-5 (2013)


Article DOI: 10.1016/j.bmc.2012.08.057
BindingDB Entry DOI: 10.7270/Q2891765
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50346462
PNG
((E)-2-chloro-4,4'-dihydroxybiphenyl-3-carbaldehyde...)
Show SMILES Oc1ccc(cc1)-c1ccc(O)c(CN=O)c1Cl
Show InChI InChI=1S/C13H10ClNO3/c14-13-10(8-1-3-9(16)4-2-8)5-6-12(17)11(13)7-15-18/h1-6,16-17H,7H2
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6.02E+3n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Pisa

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carbonic anhydrase 9 preincubated for 15 mins by CO2 hydration stopped-flow assay


Bioorg Med Chem 21: 1511-5 (2013)


Article DOI: 10.1016/j.bmc.2012.08.057
BindingDB Entry DOI: 10.7270/Q2891765
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50428446
PNG
(CHEMBL272458)
Show SMILES Cc1c(O)c(CN=O)ccc1-c1ccc(O)cc1
Show InChI InChI=1S/C14H13NO3/c1-9-13(10-2-5-12(16)6-3-10)7-4-11(8-15-18)14(9)17/h2-7,16-17H,8H2,1H3
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6.35E+3n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Pisa

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by CO2 hydration stopped-flow assay


Bioorg Med Chem 21: 1511-5 (2013)


Article DOI: 10.1016/j.bmc.2012.08.057
BindingDB Entry DOI: 10.7270/Q2891765
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50428446
PNG
(CHEMBL272458)
Show SMILES Cc1c(O)c(CN=O)ccc1-c1ccc(O)cc1
Show InChI InChI=1S/C14H13NO3/c1-9-13(10-2-5-12(16)6-3-10)7-4-11(8-15-18)14(9)17/h2-7,16-17H,8H2,1H3
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6.43E+3n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Pisa

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carbonic anhydrase 9 preincubated for 15 mins by CO2 hydration stopped-flow assay


Bioorg Med Chem 21: 1511-5 (2013)


Article DOI: 10.1016/j.bmc.2012.08.057
BindingDB Entry DOI: 10.7270/Q2891765
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50428447
PNG
(CHEMBL479638)
Show SMILES CC(N=O)c1ccc(-c2ccc(O)cc2)c(Cl)c1O
Show InChI InChI=1S/C14H12ClNO3/c1-8(16-19)11-6-7-12(13(15)14(11)18)9-2-4-10(17)5-3-9/h2-8,17-18H,1H3
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6.90E+3n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Pisa

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins by CO2 hydration stopped-flow assay


Bioorg Med Chem 21: 1511-5 (2013)


Article DOI: 10.1016/j.bmc.2012.08.057
BindingDB Entry DOI: 10.7270/Q2891765
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50428449
PNG
(CHEMBL449451)
Show SMILES COc1ccc(cc1F)-c1ccc(O)c(CN=O)c1
Show InChI InChI=1S/C14H12FNO3/c1-19-14-5-3-10(7-12(14)15)9-2-4-13(17)11(6-9)8-16-18/h2-7,17H,8H2,1H3
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6.93E+3n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Pisa

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins by CO2 hydration stopped-flow assay


Bioorg Med Chem 21: 1511-5 (2013)


Article DOI: 10.1016/j.bmc.2012.08.057
BindingDB Entry DOI: 10.7270/Q2891765
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50428450
PNG
(CHEMBL475278)
Show SMILES Oc1ccc(cc1F)-c1ccc(O)c(CN=O)c1
Show InChI InChI=1S/C13H10FNO3/c14-11-6-9(2-4-13(11)17)8-1-3-12(16)10(5-8)7-15-18/h1-6,16-17H,7H2
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6.99E+3n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Pisa

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carbonic anhydrase 9 preincubated for 15 mins by CO2 hydration stopped-flow assay


Bioorg Med Chem 21: 1511-5 (2013)


Article DOI: 10.1016/j.bmc.2012.08.057
BindingDB Entry DOI: 10.7270/Q2891765
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50346463
PNG
((E)-2-chloro-3'-fluoro-4,4'-dihydroxybiphenyl-3-ca...)
Show SMILES Oc1ccc(cc1F)-c1ccc(O)c(CN=O)c1Cl
Show InChI InChI=1S/C13H9ClFNO3/c14-13-8(2-4-11(17)9(13)6-16-19)7-1-3-12(18)10(15)5-7/h1-5,17-18H,6H2
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7.04E+3n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Pisa

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carbonic anhydrase 9 preincubated for 15 mins by CO2 hydration stopped-flow assay


Bioorg Med Chem 21: 1511-5 (2013)


Article DOI: 10.1016/j.bmc.2012.08.057
BindingDB Entry DOI: 10.7270/Q2891765
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50428448
PNG
(CHEMBL479836)
Show SMILES CC(N=O)c1ccc(-c2ccc(O)c(F)c2)c(Cl)c1O
Show InChI InChI=1S/C14H11ClFNO3/c1-7(17-20)9-3-4-10(13(15)14(9)19)8-2-5-12(18)11(16)6-8/h2-7,18-19H,1H3
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7.08E+3n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Pisa

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carbonic anhydrase 9 preincubated for 15 mins by CO2 hydration stopped-flow assay


Bioorg Med Chem 21: 1511-5 (2013)


Article DOI: 10.1016/j.bmc.2012.08.057
BindingDB Entry DOI: 10.7270/Q2891765
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50346463
PNG
((E)-2-chloro-3'-fluoro-4,4'-dihydroxybiphenyl-3-ca...)
Show SMILES Oc1ccc(cc1F)-c1ccc(O)c(CN=O)c1Cl
Show InChI InChI=1S/C13H9ClFNO3/c14-13-8(2-4-11(17)9(13)6-16-19)7-1-3-12(18)10(15)5-7/h1-5,17-18H,6H2
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7.27E+3n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Pisa

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins by CO2 hydration stopped-flow assay


Bioorg Med Chem 21: 1511-5 (2013)


Article DOI: 10.1016/j.bmc.2012.08.057
BindingDB Entry DOI: 10.7270/Q2891765
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50428446
PNG
(CHEMBL272458)
Show SMILES Cc1c(O)c(CN=O)ccc1-c1ccc(O)cc1
Show InChI InChI=1S/C14H13NO3/c1-9-13(10-2-5-12(16)6-3-10)7-4-11(8-15-18)14(9)17/h2-7,16-17H,8H2,1H3
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7.45E+3n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Pisa

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carbonic anhydrase 12 preincubated for 15 mins by CO2 hydration stopped-flow assay


Bioorg Med Chem 21: 1511-5 (2013)


Article DOI: 10.1016/j.bmc.2012.08.057
BindingDB Entry DOI: 10.7270/Q2891765
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50428448
PNG
(CHEMBL479836)
Show SMILES CC(N=O)c1ccc(-c2ccc(O)c(F)c2)c(Cl)c1O
Show InChI InChI=1S/C14H11ClFNO3/c1-7(17-20)9-3-4-10(13(15)14(9)19)8-2-5-12(18)11(16)6-8/h2-7,18-19H,1H3
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7.57E+3n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Pisa

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins by CO2 hydration stopped-flow assay


Bioorg Med Chem 21: 1511-5 (2013)


Article DOI: 10.1016/j.bmc.2012.08.057
BindingDB Entry DOI: 10.7270/Q2891765
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50428445
PNG
(CHEMBL272457)
Show SMILES Oc1ccc(cc1)-c1ccc(CN=O)c(O)c1C#N
Show InChI InChI=1S/C14H10N2O3/c15-7-13-12(9-1-4-11(17)5-2-9)6-3-10(8-16-19)14(13)18/h1-6,17-18H,8H2
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7.65E+3n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Pisa

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins by CO2 hydration stopped-flow assay


Bioorg Med Chem 21: 1511-5 (2013)


Article DOI: 10.1016/j.bmc.2012.08.057
BindingDB Entry DOI: 10.7270/Q2891765
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50428445
PNG
(CHEMBL272457)
Show SMILES Oc1ccc(cc1)-c1ccc(CN=O)c(O)c1C#N
Show InChI InChI=1S/C14H10N2O3/c15-7-13-12(9-1-4-11(17)5-2-9)6-3-10(8-16-19)14(13)18/h1-6,17-18H,8H2
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7.72E+3n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Pisa

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carbonic anhydrase 9 preincubated for 15 mins by CO2 hydration stopped-flow assay


Bioorg Med Chem 21: 1511-5 (2013)


Article DOI: 10.1016/j.bmc.2012.08.057
BindingDB Entry DOI: 10.7270/Q2891765
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50428446
PNG
(CHEMBL272458)
Show SMILES Cc1c(O)c(CN=O)ccc1-c1ccc(O)cc1
Show InChI InChI=1S/C14H13NO3/c1-9-13(10-2-5-12(16)6-3-10)7-4-11(8-15-18)14(9)17/h2-7,16-17H,8H2,1H3
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7.88E+3n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Pisa

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins by CO2 hydration stopped-flow assay


Bioorg Med Chem 21: 1511-5 (2013)


Article DOI: 10.1016/j.bmc.2012.08.057
BindingDB Entry DOI: 10.7270/Q2891765
More data for this
Ligand-Target Pair
Lactate dehydrogenase A (LDHA)


(Homo sapiens (Human))
BDBM50066974
PNG
(7-Benzyl-2,3-dihydroxy-6-methyl-4-propyl-naphthale...)
Show SMILES CCCc1c(O)c(O)c(C(O)=O)c2cc(Cc3ccccc3)c(C)cc12
Show InChI InChI=1S/C22H22O4/c1-3-7-16-17-10-13(2)15(11-14-8-5-4-6-9-14)12-18(17)19(22(25)26)21(24)20(16)23/h4-6,8-10,12,23-24H,3,7,11H2,1-2H3,(H,25,26)
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8.00E+3n/an/an/an/an/an/an/an/a



Universita` di Pisa

Curated by ChEMBL


Assay Description
Inhibition of human LDH-A using pyruvate as substrate and NADH as cofactor at 125 uM after 5 mins by calorimetric assay relative to control


J Med Chem 54: 1599-612 (2011)


Article DOI: 10.1021/jm101007q
BindingDB Entry DOI: 10.7270/Q2J38SVC
More data for this
Ligand-Target Pair
Lactate dehydrogenase A (LDHA)


(Homo sapiens (Human))
BDBM50339607
PNG
(1-Hydroxy-6-phenyl-4-trifluoromethyl-1H-indole-2-c...)
Show SMILES OC(=O)c1cc2c(cc(cc2n1O)-c1ccccc1)C(F)(F)F
Show InChI InChI=1S/C16H10F3NO3/c17-16(18,19)12-6-10(9-4-2-1-3-5-9)7-13-11(12)8-14(15(21)22)20(13)23/h1-8,23H,(H,21,22)
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8.90E+3n/an/an/an/an/an/an/an/a



Universita` di Pisa

Curated by ChEMBL


Assay Description
Competitive inhibition of human LDH-A using NADH as substrate after 5 mins by calorimetric assay relative to control


J Med Chem 54: 1599-612 (2011)


Article DOI: 10.1021/jm101007q
BindingDB Entry DOI: 10.7270/Q2J38SVC
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50428450
PNG
(CHEMBL475278)
Show SMILES Oc1ccc(cc1F)-c1ccc(O)c(CN=O)c1
Show InChI InChI=1S/C13H10FNO3/c14-11-6-9(2-4-13(11)17)8-1-3-12(16)10(5-8)7-15-18/h1-6,16-17H,7H2
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9.13E+3n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Pisa

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins by CO2 hydration stopped-flow assay


Bioorg Med Chem 21: 1511-5 (2013)


Article DOI: 10.1016/j.bmc.2012.08.057
BindingDB Entry DOI: 10.7270/Q2891765
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50428447
PNG
(CHEMBL479638)
Show SMILES CC(N=O)c1ccc(-c2ccc(O)cc2)c(Cl)c1O
Show InChI InChI=1S/C14H12ClNO3/c1-8(16-19)11-6-7-12(13(15)14(11)18)9-2-4-10(17)5-3-9/h2-8,17-18H,1H3
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1.02E+4n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Pisa

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carbonic anhydrase 9 preincubated for 15 mins by CO2 hydration stopped-flow assay


Bioorg Med Chem 21: 1511-5 (2013)


Article DOI: 10.1016/j.bmc.2012.08.057
BindingDB Entry DOI: 10.7270/Q2891765
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50428449
PNG
(CHEMBL449451)
Show SMILES COc1ccc(cc1F)-c1ccc(O)c(CN=O)c1
Show InChI InChI=1S/C14H12FNO3/c1-19-14-5-3-10(7-12(14)15)9-2-4-13(17)11(6-9)8-16-18/h2-7,17H,8H2,1H3
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1.02E+4n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Pisa

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carbonic anhydrase 9 preincubated for 15 mins by CO2 hydration stopped-flow assay


Bioorg Med Chem 21: 1511-5 (2013)


Article DOI: 10.1016/j.bmc.2012.08.057
BindingDB Entry DOI: 10.7270/Q2891765
More data for this
Ligand-Target Pair
Lactate dehydrogenase A (LDHA)


(Homo sapiens (Human))
BDBM50339605
PNG
(1-Hydroxy-5-phenyl-1H-indole-2-carboxylic Acid | C...)
Show SMILES OC(=O)c1cc2cc(ccc2n1O)-c1ccccc1
Show InChI InChI=1S/C15H11NO3/c17-15(18)14-9-12-8-11(6-7-13(12)16(14)19)10-4-2-1-3-5-10/h1-9,19H,(H,17,18)
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1.04E+4n/an/an/an/an/an/an/an/a



Universita` di Pisa

Curated by ChEMBL


Assay Description
Competitive inhibition of human LDH-A using NADH as substrate after 5 mins by calorimetric assay relative to control


J Med Chem 54: 1599-612 (2011)


Article DOI: 10.1021/jm101007q
BindingDB Entry DOI: 10.7270/Q2J38SVC
More data for this
Ligand-Target Pair
Lactate dehydrogenase A (LDHA)


(Homo sapiens (Human))
BDBM50339605
PNG
(1-Hydroxy-5-phenyl-1H-indole-2-carboxylic Acid | C...)
Show SMILES OC(=O)c1cc2cc(ccc2n1O)-c1ccccc1
Show InChI InChI=1S/C15H11NO3/c17-15(18)14-9-12-8-11(6-7-13(12)16(14)19)10-4-2-1-3-5-10/h1-9,19H,(H,17,18)
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1.57E+4n/an/an/an/an/an/an/an/a



Universita` di Pisa

Curated by ChEMBL


Assay Description
Competitive inhibition of human LDH-A using pyruvate as substrate after 5 mins by calorimetric assay relative to control


J Med Chem 54: 1599-612 (2011)


Article DOI: 10.1021/jm101007q
BindingDB Entry DOI: 10.7270/Q2J38SVC
More data for this
Ligand-Target Pair
Lactate dehydrogenase A (LDHA)


(Homo sapiens (Human))
BDBM50339606
PNG
(1-Hydroxy-6-phenyl-1H-indole-2-carboxylic Acid | C...)
Show SMILES OC(=O)c1cc2ccc(cc2n1O)-c1ccccc1
Show InChI InChI=1S/C15H11NO3/c17-15(18)14-9-12-7-6-11(8-13(12)16(14)19)10-4-2-1-3-5-10/h1-9,19H,(H,17,18)
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1.98E+4n/an/an/an/an/an/an/an/a



Universita` di Pisa

Curated by ChEMBL


Assay Description
Competitive inhibition of human LDH-A using NADH as substrate after 5 mins by calorimetric assay relative to control


J Med Chem 54: 1599-612 (2011)


Article DOI: 10.1021/jm101007q
BindingDB Entry DOI: 10.7270/Q2J38SVC
More data for this
Ligand-Target Pair
Lactate dehydrogenase A (LDHA)


(Homo sapiens (Human))
BDBM50339606
PNG
(1-Hydroxy-6-phenyl-1H-indole-2-carboxylic Acid | C...)
Show SMILES OC(=O)c1cc2ccc(cc2n1O)-c1ccccc1
Show InChI InChI=1S/C15H11NO3/c17-15(18)14-9-12-7-6-11(8-13(12)16(14)19)10-4-2-1-3-5-10/h1-9,19H,(H,17,18)
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3.54E+4n/an/an/an/an/an/an/an/a



Universita` di Pisa

Curated by ChEMBL


Assay Description
Competitive inhibition of human LDH-A using pyruvate as substrate after 5 mins by calorimetric assay relative to control


J Med Chem 54: 1599-612 (2011)


Article DOI: 10.1021/jm101007q
BindingDB Entry DOI: 10.7270/Q2J38SVC
More data for this
Ligand-Target Pair
Lactate dehydrogenase A (LDHA)


(Homo sapiens (Human))
BDBM50103569
PNG
(CHEMBL3335795)
Show SMILES COC(=O)c1cc2c(cc(cc2n1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)-c1ccccc1)C(F)(F)F |r|
Show InChI InChI=1/C23H22F3NO8/c1-33-21(32)16-9-13-14(23(24,25)26)7-12(11-5-3-2-4-6-11)8-15(13)27(16)35-22-20(31)19(30)18(29)17(10-28)34-22/h2-9,17-20,22,28-31H,10H2,1H3/t17-,18-,19+,20-,22+/s2
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3.78E+4n/an/an/an/an/an/an/an/a



Universit£ di Pisa

Curated by ChEMBL


Assay Description
Inhibition of LDHA (unknown origin)


Bioorg Med Chem Lett 24: 4915-25 (2014)


BindingDB Entry DOI: 10.7270/Q25Q4XV9
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM26192
PNG
(3,5-difluorophenol | phenol derivative, 6)
Show SMILES Oc1cc(F)cc(F)c1
Show InChI InChI=1S/C6H4F2O/c7-4-1-5(8)3-6(9)2-4/h1-3,9H
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3.88E+4n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Pisa

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins by CO2 hydration stopped-flow assay


Bioorg Med Chem 21: 1511-5 (2013)


Article DOI: 10.1016/j.bmc.2012.08.057
BindingDB Entry DOI: 10.7270/Q2891765
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM26192
PNG
(3,5-difluorophenol | phenol derivative, 6)
Show SMILES Oc1cc(F)cc(F)c1
Show InChI InChI=1S/C6H4F2O/c7-4-1-5(8)3-6(9)2-4/h1-3,9H
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7.02E+4n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Pisa

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carbonic anhydrase 12 preincubated for 15 mins by CO2 hydration stopped-flow assay


Bioorg Med Chem 21: 1511-5 (2013)


Article DOI: 10.1016/j.bmc.2012.08.057
BindingDB Entry DOI: 10.7270/Q2891765
More data for this
Ligand-Target Pair
Lactate dehydrogenase A (LDHA)


(Homo sapiens (Human))
BDBM23222
PNG
(Oxalamic acid | Oxamate | Oxamate, 3 | Oxamidic Ac...)
Show SMILES NC(=O)C(O)=O
Show InChI InChI=1S/C2H3NO3/c3-1(4)2(5)6/h(H2,3,4)(H,5,6)
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1.38E+5n/an/an/an/an/an/an/an/a



Universita` di Pisa

Curated by ChEMBL


Assay Description
Inhibition of human LDH-A using pyruvate as substrate and NADH as cofactor at 125 uM after 5 mins by calorimetric assay relative to control


J Med Chem 54: 1599-612 (2011)


Article DOI: 10.1021/jm101007q
BindingDB Entry DOI: 10.7270/Q2J38SVC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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