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Compile Data Set for Download or QSAR

Found 29 hits Enz. Inhib. hit(s) with all data for entry = 50042417   
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
L-lactate dehydrogenase A chain


(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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2.60E+4n/an/an/an/an/an/an/an/a



ARIAD Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human LDH-A


J Med Chem 56: 1023-40 (2013)


Article DOI: 10.1021/jm3014844
BindingDB Entry DOI: 10.7270/Q2QC04TB
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
L-lactate dehydrogenase A chain


(Homo sapiens (Human))
BDBM50425797
PNG
(CHEMBL2316885)
Show SMILES COc1cc(OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CNc2cc(F)cc(c2)-c2ccc(cn2)C(O)=O)c(Cl)cc1NC(=O)CSc1ccc(cn1)C(O)=O |r|
Show InChI InChI=1S/C33H32ClFN4O11S/c1-49-27-10-26(21(34)9-23(27)39-28(42)15-51-29-5-3-17(12-38-29)33(47)48)50-14-25(41)31(44)30(43)24(40)13-36-20-7-18(6-19(35)8-20)22-4-2-16(11-37-22)32(45)46/h2-12,24-25,30-31,36,40-41,43-44H,13-15H2,1H3,(H,39,42)(H,45,46)(H,47,48)/t24-,25-,30-,31-/m1/s1
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n/an/a 120n/an/an/an/an/an/a



ARIAD Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of LDH-A (unknown origin) by cell based assay


J Med Chem 56: 1023-40 (2013)


Article DOI: 10.1021/jm3014844
BindingDB Entry DOI: 10.7270/Q2QC04TB
More data for this
Ligand-Target Pair
L-lactate dehydrogenase A chain


(Homo sapiens (Human))
BDBM50425798
PNG
(CHEMBL2316886)
Show SMILES COc1cc(OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)COc2cc(F)cc(c2)-c2ccc(cn2)C(O)=O)c(Cl)cc1NC(=O)CSc1ccc(cn1)C(O)=O |r|
Show InChI InChI=1S/C33H31ClFN3O12S/c1-48-27-10-26(21(34)9-23(27)38-28(41)15-51-29-5-3-17(12-37-29)33(46)47)50-14-25(40)31(43)30(42)24(39)13-49-20-7-18(6-19(35)8-20)22-4-2-16(11-36-22)32(44)45/h2-12,24-25,30-31,39-40,42-43H,13-15H2,1H3,(H,38,41)(H,44,45)(H,46,47)/t24-,25-,30-,31-/m1/s1
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n/an/a 220n/an/an/an/an/an/a



ARIAD Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of LDH-A (unknown origin) in absence of 0.1% Triton


J Med Chem 56: 1023-40 (2013)


Article DOI: 10.1021/jm3014844
BindingDB Entry DOI: 10.7270/Q2QC04TB
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
L-lactate dehydrogenase A chain


(Homo sapiens (Human))
BDBM50425798
PNG
(CHEMBL2316886)
Show SMILES COc1cc(OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)COc2cc(F)cc(c2)-c2ccc(cn2)C(O)=O)c(Cl)cc1NC(=O)CSc1ccc(cn1)C(O)=O |r|
Show InChI InChI=1S/C33H31ClFN3O12S/c1-48-27-10-26(21(34)9-23(27)38-28(41)15-51-29-5-3-17(12-37-29)33(46)47)50-14-25(40)31(43)30(42)24(39)13-49-20-7-18(6-19(35)8-20)22-4-2-16(11-36-22)32(44)45/h2-12,24-25,30-31,39-40,42-43H,13-15H2,1H3,(H,38,41)(H,44,45)(H,46,47)/t24-,25-,30-,31-/m1/s1
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n/an/a 325n/an/an/an/an/an/a



ARIAD Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of LDH-A (unknown origin) in presence of 0.1% Triton


J Med Chem 56: 1023-40 (2013)


Article DOI: 10.1021/jm3014844
BindingDB Entry DOI: 10.7270/Q2QC04TB
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
L-lactate dehydrogenase A chain


(Homo sapiens (Human))
BDBM50425798
PNG
(CHEMBL2316886)
Show SMILES COc1cc(OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)COc2cc(F)cc(c2)-c2ccc(cn2)C(O)=O)c(Cl)cc1NC(=O)CSc1ccc(cn1)C(O)=O |r|
Show InChI InChI=1S/C33H31ClFN3O12S/c1-48-27-10-26(21(34)9-23(27)38-28(41)15-51-29-5-3-17(12-37-29)33(46)47)50-14-25(40)31(43)30(42)24(39)13-49-20-7-18(6-19(35)8-20)22-4-2-16(11-36-22)32(44)45/h2-12,24-25,30-31,39-40,42-43H,13-15H2,1H3,(H,38,41)(H,44,45)(H,46,47)/t24-,25-,30-,31-/m1/s1
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n/an/a 440n/an/an/an/an/an/a



ARIAD Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of LDH-A (unknown origin) by cell based assay


J Med Chem 56: 1023-40 (2013)


Article DOI: 10.1021/jm3014844
BindingDB Entry DOI: 10.7270/Q2QC04TB
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
L-lactate dehydrogenase A chain


(Homo sapiens (Human))
BDBM50425794
PNG
(CHEMBL2316883)
Show SMILES COc1cc(OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CNc2cc(F)cc(c2)-c2ccc(cn2)C(O)=O)c(Cl)cc1NC(=O)CSc1ccccn1 |r|
Show InChI InChI=1S/C32H32ClFN4O9S/c1-46-27-12-26(21(33)11-23(27)38-28(41)16-48-29-4-2-3-7-35-29)47-15-25(40)31(43)30(42)24(39)14-36-20-9-18(8-19(34)10-20)22-6-5-17(13-37-22)32(44)45/h2-13,24-25,30-31,36,39-40,42-43H,14-16H2,1H3,(H,38,41)(H,44,45)/t24-,25-,30-,31-/m1/s1
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n/an/a 2.40E+3n/an/an/an/an/an/a



ARIAD Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of LDH-A (unknown origin) by cell based assay


J Med Chem 56: 1023-40 (2013)


Article DOI: 10.1021/jm3014844
BindingDB Entry DOI: 10.7270/Q2QC04TB
More data for this
Ligand-Target Pair
L-lactate dehydrogenase A chain


(Homo sapiens (Human))
BDBM50425796
PNG
(CHEMBL2316884)
Show SMILES COc1cc(OCCCNC(=O)COc2cc(F)cc(c2)-c2ccc(cn2)C(O)=O)c(Cl)cc1NC(=O)CSc1ccc(cn1)C(O)=O
Show InChI InChI=1S/C32H28ClFN4O9S/c1-45-27-13-26(23(33)12-25(27)38-29(40)17-48-30-6-4-19(15-37-30)32(43)44)46-8-2-7-35-28(39)16-47-22-10-20(9-21(34)11-22)24-5-3-18(14-36-24)31(41)42/h3-6,9-15H,2,7-8,16-17H2,1H3,(H,35,39)(H,38,40)(H,41,42)(H,43,44)
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n/an/a 2.40E+3n/an/an/an/an/an/a



ARIAD Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of LDH-A (unknown origin) by cell based assay


J Med Chem 56: 1023-40 (2013)


Article DOI: 10.1021/jm3014844
BindingDB Entry DOI: 10.7270/Q2QC04TB
More data for this
Ligand-Target Pair
L-lactate dehydrogenase A chain


(Homo sapiens (Human))
BDBM50425793
PNG
(CHEMBL2316881)
Show SMILES COc1cc(OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CNc2cc(F)cc(c2)-c2ccccn2)c(Cl)cc1NC(=O)CSc1ccc(cn1)C(O)=O |r|
Show InChI InChI=1S/C32H32ClFN4O9S/c1-46-27-12-26(21(33)11-23(27)38-28(41)16-48-29-6-5-17(13-37-29)32(44)45)47-15-25(40)31(43)30(42)24(39)14-36-20-9-18(8-19(34)10-20)22-4-2-3-7-35-22/h2-13,24-25,30-31,36,39-40,42-43H,14-16H2,1H3,(H,38,41)(H,44,45)/t24-,25-,30-,31-/m1/s1
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n/an/a 1.30E+4n/an/an/an/an/an/a



ARIAD Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of LDH-A (unknown origin) by cell based assay


J Med Chem 56: 1023-40 (2013)


Article DOI: 10.1021/jm3014844
BindingDB Entry DOI: 10.7270/Q2QC04TB
More data for this
Ligand-Target Pair
L-lactate dehydrogenase A chain


(Homo sapiens (Human))
BDBM50425795
PNG
(CHEMBL2316882)
Show SMILES COc1cc(OC[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)COc2cc(F)cc(c2)-c2ccc(cn2)C(O)=O)c(Cl)cc1NC(=O)CSc1ccc(cn1)C(O)=O |r|
Show InChI InChI=1S/C33H31ClFN3O12S/c1-48-27-10-26(21(34)9-23(27)38-28(41)15-51-29-5-3-17(12-37-29)33(46)47)50-14-25(40)31(43)30(42)24(39)13-49-20-7-18(6-19(35)8-20)22-4-2-16(11-36-22)32(44)45/h2-12,24-25,30-31,39-40,42-43H,13-15H2,1H3,(H,38,41)(H,44,45)(H,46,47)/t24-,25-,30-,31-/m0/s1
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n/an/a 1.52E+4n/an/an/an/an/an/a



ARIAD Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of LDH-A (unknown origin) by cell based assay


J Med Chem 56: 1023-40 (2013)


Article DOI: 10.1021/jm3014844
BindingDB Entry DOI: 10.7270/Q2QC04TB
More data for this
Ligand-Target Pair
L-lactate dehydrogenase A chain


(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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n/an/a>4.00E+4n/an/an/an/an/an/a



ARIAD Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of LDH-A (unknown origin) in absence of 0.1% Triton


J Med Chem 56: 1023-40 (2013)


Article DOI: 10.1021/jm3014844
BindingDB Entry DOI: 10.7270/Q2QC04TB
More data for this
Ligand-Target Pair
L-lactate dehydrogenase A chain


(Homo sapiens (Human))
BDBM50425799
PNG
(CHEMBL2316888)
Show SMILES COc1cc(OCCCOCCCOc2cc(F)cc(c2)-c2ccc(cn2)C(O)=O)c(Cl)cc1NC(=O)CSc1ccc(cn1)C(O)=O
Show InChI InChI=1S/C33H31ClFN3O9S/c1-44-29-16-28(25(34)15-27(29)38-30(39)19-48-31-7-5-21(18-37-31)33(42)43)47-11-3-9-45-8-2-10-46-24-13-22(12-23(35)14-24)26-6-4-20(17-36-26)32(40)41/h4-7,12-18H,2-3,8-11,19H2,1H3,(H,38,39)(H,40,41)(H,42,43)
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n/an/a 5.90E+4n/an/an/an/an/an/a



ARIAD Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of LDH-A (unknown origin) by cell based assay


J Med Chem 56: 1023-40 (2013)


Article DOI: 10.1021/jm3014844
BindingDB Entry DOI: 10.7270/Q2QC04TB
More data for this
Ligand-Target Pair
L-lactate dehydrogenase A chain


(Homo sapiens (Human))
BDBM50425800
PNG
(CHEMBL2316887)
Show SMILES COc1cc(OCC(O)CO)c(Cl)cc1NC(=O)CSc1ccc(cn1)C(O)=O
Show InChI InChI=1S/C18H19ClN2O7S/c1-27-15-5-14(28-8-11(23)7-22)12(19)4-13(15)21-16(24)9-29-17-3-2-10(6-20-17)18(25)26/h2-6,11,22-23H,7-9H2,1H3,(H,21,24)(H,25,26)
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n/an/a 3.42E+5n/an/an/an/an/an/a



ARIAD Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of LDH-A (unknown origin) by cell based assay


J Med Chem 56: 1023-40 (2013)


Article DOI: 10.1021/jm3014844
BindingDB Entry DOI: 10.7270/Q2QC04TB
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
L-lactate dehydrogenase A chain


(Homo sapiens (Human))
BDBM50425801
PNG
(CHEMBL2316891)
Show SMILES COc1ccc(Cl)cc1NC(=O)CSc1ccc(cn1)C(O)=O
Show InChI InChI=1S/C15H13ClN2O4S/c1-22-12-4-3-10(16)6-11(12)18-13(19)8-23-14-5-2-9(7-17-14)15(20)21/h2-7H,8H2,1H3,(H,18,19)(H,20,21)
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n/an/a 7.70E+5n/an/an/an/an/an/a



ARIAD Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of LDH-A (unknown origin) by cell based assay


J Med Chem 56: 1023-40 (2013)


Article DOI: 10.1021/jm3014844
BindingDB Entry DOI: 10.7270/Q2QC04TB
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
L-lactate dehydrogenase A chain


(Homo sapiens (Human))
BDBM50425802
PNG
(CHEMBL2316889)
Show SMILES Nc1cc(F)cc(c1)-c1ccc(cn1)C(O)=O
Show InChI InChI=1S/C12H9FN2O2/c13-9-3-8(4-10(14)5-9)11-2-1-7(6-15-11)12(16)17/h1-6H,14H2,(H,16,17)
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n/an/a 1.30E+6n/an/an/an/an/an/a



ARIAD Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of LDH-A (unknown origin) by cell based assay


J Med Chem 56: 1023-40 (2013)


Article DOI: 10.1021/jm3014844
BindingDB Entry DOI: 10.7270/Q2QC04TB
More data for this
Ligand-Target Pair
L-lactate dehydrogenase A chain


(Homo sapiens (Human))
BDBM50425804
PNG
(6-Phenylnicotinic Acid | CHEMBL2316892)
Show SMILES OC(=O)c1ccc(nc1)-c1ccccc1
Show InChI InChI=1S/C12H9NO2/c14-12(15)10-6-7-11(13-8-10)9-4-2-1-3-5-9/h1-8H,(H,14,15)
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n/an/a>2.00E+6n/an/an/an/an/an/a



ARIAD Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of LDH-A (unknown origin) by cell based assay


J Med Chem 56: 1023-40 (2013)


Article DOI: 10.1021/jm3014844
BindingDB Entry DOI: 10.7270/Q2QC04TB
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
L-lactate dehydrogenase A chain


(Homo sapiens (Human))
BDBM50425803
PNG
(CHEMBL2316893)
Show SMILES OC(=O)COc1cc(F)cc(c1)-c1ccc(cn1)C(O)=O
Show InChI InChI=1S/C14H10FNO5/c15-10-3-9(4-11(5-10)21-7-13(17)18)12-2-1-8(6-16-12)14(19)20/h1-6H,7H2,(H,17,18)(H,19,20)
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n/an/a 2.20E+6n/an/an/an/an/an/a



ARIAD Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of LDH-A (unknown origin) by cell based assay


J Med Chem 56: 1023-40 (2013)


Article DOI: 10.1021/jm3014844
BindingDB Entry DOI: 10.7270/Q2QC04TB
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
L-lactate dehydrogenase A chain


(Homo sapiens (Human))
BDBM50425792
PNG
(CHEMBL2316880)
Show SMILES COC(=O)c1ccc(SCC(=O)Nc2cc(Cl)c(OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CNc3cc(F)cc(c3)-c3ccc(cn3)C(=O)OC)cc2OC)nc1 |r|
Show InChI InChI=1S/C35H36ClFN4O11S/c1-49-29-12-28(23(36)11-25(29)41-30(44)17-53-31-7-5-19(14-40-31)35(48)51-3)52-16-27(43)33(46)32(45)26(42)15-38-22-9-20(8-21(37)10-22)24-6-4-18(13-39-24)34(47)50-2/h4-14,26-27,32-33,38,42-43,45-46H,15-17H2,1-3H3,(H,41,44)/t26-,27-,32-,33-/m1/s1
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n/an/a>1.00E+7n/an/an/an/an/an/a



ARIAD Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of LDH-A (unknown origin) by cell based assay


J Med Chem 56: 1023-40 (2013)


Article DOI: 10.1021/jm3014844
BindingDB Entry DOI: 10.7270/Q2QC04TB
More data for this
Ligand-Target Pair
L-lactate dehydrogenase A chain


(Homo sapiens (Human))
BDBM50425805
PNG
(CHEMBL2316890)
Show SMILES Cc1cc(ncc1C(O)=O)-c1ccccc1
Show InChI InChI=1S/C13H11NO2/c1-9-7-12(10-5-3-2-4-6-10)14-8-11(9)13(15)16/h2-8H,1H3,(H,15,16)
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n/an/an/a 1.90E+6n/an/an/an/an/a



ARIAD Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Binding affinity to human LDH-A by surface plasmon resonance analysis


J Med Chem 56: 1023-40 (2013)


Article DOI: 10.1021/jm3014844
BindingDB Entry DOI: 10.7270/Q2QC04TB
More data for this
Ligand-Target Pair
L-lactate dehydrogenase A chain


(Homo sapiens (Human))
BDBM50425803
PNG
(CHEMBL2316893)
Show SMILES OC(=O)COc1cc(F)cc(c1)-c1ccc(cn1)C(O)=O
Show InChI InChI=1S/C14H10FNO5/c15-10-3-9(4-11(5-10)21-7-13(17)18)12-2-1-8(6-16-12)14(19)20/h1-6H,7H2,(H,17,18)(H,19,20)
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n/an/an/a 1.30E+6n/an/an/an/an/a



ARIAD Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Binding affinity to human LDH-A by surface plasmon resonance analysis


J Med Chem 56: 1023-40 (2013)


Article DOI: 10.1021/jm3014844
BindingDB Entry DOI: 10.7270/Q2QC04TB
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
L-lactate dehydrogenase A chain


(Homo sapiens (Human))
BDBM50425804
PNG
(6-Phenylnicotinic Acid | CHEMBL2316892)
Show SMILES OC(=O)c1ccc(nc1)-c1ccccc1
Show InChI InChI=1S/C12H9NO2/c14-12(15)10-6-7-11(13-8-10)9-4-2-1-3-5-9/h1-8H,(H,14,15)
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n/an/an/a 2.30E+6n/an/an/an/an/a



ARIAD Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Binding affinity to human LDH-A by surface plasmon resonance analysis


J Med Chem 56: 1023-40 (2013)


Article DOI: 10.1021/jm3014844
BindingDB Entry DOI: 10.7270/Q2QC04TB
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
L-lactate dehydrogenase A chain


(Homo sapiens (Human))
BDBM50425795
PNG
(CHEMBL2316882)
Show SMILES COc1cc(OC[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)COc2cc(F)cc(c2)-c2ccc(cn2)C(O)=O)c(Cl)cc1NC(=O)CSc1ccc(cn1)C(O)=O |r|
Show InChI InChI=1S/C33H31ClFN3O12S/c1-48-27-10-26(21(34)9-23(27)38-28(41)15-51-29-5-3-17(12-37-29)33(46)47)50-14-25(40)31(43)30(42)24(39)13-49-20-7-18(6-19(35)8-20)22-4-2-16(11-36-22)32(44)45/h2-12,24-25,30-31,39-40,42-43H,13-15H2,1H3,(H,38,41)(H,44,45)(H,46,47)/t24-,25-,30-,31-/m0/s1
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n/an/an/a 1.20E+4n/an/an/an/an/a



ARIAD Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Binding affinity to human LDH-A by surface plasmon resonance analysis


J Med Chem 56: 1023-40 (2013)


Article DOI: 10.1021/jm3014844
BindingDB Entry DOI: 10.7270/Q2QC04TB
More data for this
Ligand-Target Pair
L-lactate dehydrogenase A chain


(Homo sapiens (Human))
BDBM50425801
PNG
(CHEMBL2316891)
Show SMILES COc1ccc(Cl)cc1NC(=O)CSc1ccc(cn1)C(O)=O
Show InChI InChI=1S/C15H13ClN2O4S/c1-22-12-4-3-10(16)6-11(12)18-13(19)8-23-14-5-2-9(7-17-14)15(20)21/h2-7H,8H2,1H3,(H,18,19)(H,20,21)
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n/an/an/a 1.37E+5n/an/an/an/an/a



ARIAD Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Binding affinity to human LDH-A by surface plasmon resonance analysis


J Med Chem 56: 1023-40 (2013)


Article DOI: 10.1021/jm3014844
BindingDB Entry DOI: 10.7270/Q2QC04TB
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
L-lactate dehydrogenase A chain


(Homo sapiens (Human))
BDBM50425800
PNG
(CHEMBL2316887)
Show SMILES COc1cc(OCC(O)CO)c(Cl)cc1NC(=O)CSc1ccc(cn1)C(O)=O
Show InChI InChI=1S/C18H19ClN2O7S/c1-27-15-5-14(28-8-11(23)7-22)12(19)4-13(15)21-16(24)9-29-17-3-2-10(6-20-17)18(25)26/h2-6,11,22-23H,7-9H2,1H3,(H,21,24)(H,25,26)
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n/an/an/a 3.60E+5n/an/an/an/an/a



ARIAD Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Binding affinity to human LDH-A by surface plasmon resonance analysis


J Med Chem 56: 1023-40 (2013)


Article DOI: 10.1021/jm3014844
BindingDB Entry DOI: 10.7270/Q2QC04TB
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
L-lactate dehydrogenase A chain


(Homo sapiens (Human))
BDBM50425798
PNG
(CHEMBL2316886)
Show SMILES COc1cc(OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)COc2cc(F)cc(c2)-c2ccc(cn2)C(O)=O)c(Cl)cc1NC(=O)CSc1ccc(cn1)C(O)=O |r|
Show InChI InChI=1S/C33H31ClFN3O12S/c1-48-27-10-26(21(34)9-23(27)38-28(41)15-51-29-5-3-17(12-37-29)33(46)47)50-14-25(40)31(43)30(42)24(39)13-49-20-7-18(6-19(35)8-20)22-4-2-16(11-36-22)32(44)45/h2-12,24-25,30-31,39-40,42-43H,13-15H2,1H3,(H,38,41)(H,44,45)(H,46,47)/t24-,25-,30-,31-/m1/s1
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n/an/an/a 68n/an/an/an/an/a



ARIAD Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Binding affinity to human LDH-A by surface plasmon resonance analysis


J Med Chem 56: 1023-40 (2013)


Article DOI: 10.1021/jm3014844
BindingDB Entry DOI: 10.7270/Q2QC04TB
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
L-lactate dehydrogenase A chain


(Homo sapiens (Human))
BDBM50425797
PNG
(CHEMBL2316885)
Show SMILES COc1cc(OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CNc2cc(F)cc(c2)-c2ccc(cn2)C(O)=O)c(Cl)cc1NC(=O)CSc1ccc(cn1)C(O)=O |r|
Show InChI InChI=1S/C33H32ClFN4O11S/c1-49-27-10-26(21(34)9-23(27)39-28(42)15-51-29-5-3-17(12-38-29)33(47)48)50-14-25(41)31(44)30(43)24(40)13-36-20-7-18(6-19(35)8-20)22-4-2-16(11-37-22)32(45)46/h2-12,24-25,30-31,36,40-41,43-44H,13-15H2,1H3,(H,39,42)(H,45,46)(H,47,48)/t24-,25-,30-,31-/m1/s1
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n/an/an/a 19n/an/an/an/an/a



ARIAD Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Binding affinity to human LDH-A by surface plasmon resonance analysis


J Med Chem 56: 1023-40 (2013)


Article DOI: 10.1021/jm3014844
BindingDB Entry DOI: 10.7270/Q2QC04TB
More data for this
Ligand-Target Pair
L-lactate dehydrogenase A chain


(Homo sapiens (Human))
BDBM50425794
PNG
(CHEMBL2316883)
Show SMILES COc1cc(OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CNc2cc(F)cc(c2)-c2ccc(cn2)C(O)=O)c(Cl)cc1NC(=O)CSc1ccccn1 |r|
Show InChI InChI=1S/C32H32ClFN4O9S/c1-46-27-12-26(21(33)11-23(27)38-28(41)16-48-29-4-2-3-7-35-29)47-15-25(40)31(43)30(42)24(39)14-36-20-9-18(8-19(34)10-20)22-6-5-17(13-37-22)32(44)45/h2-13,24-25,30-31,36,39-40,42-43H,14-16H2,1H3,(H,38,41)(H,44,45)/t24-,25-,30-,31-/m1/s1
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n/an/an/a 222n/an/an/an/an/a



ARIAD Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Binding affinity to human LDH-A by surface plasmon resonance analysis


J Med Chem 56: 1023-40 (2013)


Article DOI: 10.1021/jm3014844
BindingDB Entry DOI: 10.7270/Q2QC04TB
More data for this
Ligand-Target Pair
L-lactate dehydrogenase A chain


(Homo sapiens (Human))
BDBM50425793
PNG
(CHEMBL2316881)
Show SMILES COc1cc(OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CNc2cc(F)cc(c2)-c2ccccn2)c(Cl)cc1NC(=O)CSc1ccc(cn1)C(O)=O |r|
Show InChI InChI=1S/C32H32ClFN4O9S/c1-46-27-12-26(21(33)11-23(27)38-28(41)16-48-29-6-5-17(13-37-29)32(44)45)47-15-25(40)31(43)30(42)24(39)14-36-20-9-18(8-19(34)10-20)22-4-2-3-7-35-22/h2-13,24-25,30-31,36,39-40,42-43H,14-16H2,1H3,(H,38,41)(H,44,45)/t24-,25-,30-,31-/m1/s1
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n/an/an/a 2.95E+3n/an/an/an/an/a



ARIAD Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Binding affinity to human LDH-A by surface plasmon resonance analysis


J Med Chem 56: 1023-40 (2013)


Article DOI: 10.1021/jm3014844
BindingDB Entry DOI: 10.7270/Q2QC04TB
More data for this
Ligand-Target Pair
L-lactate dehydrogenase A chain


(Homo sapiens (Human))
BDBM50425796
PNG
(CHEMBL2316884)
Show SMILES COc1cc(OCCCNC(=O)COc2cc(F)cc(c2)-c2ccc(cn2)C(O)=O)c(Cl)cc1NC(=O)CSc1ccc(cn1)C(O)=O
Show InChI InChI=1S/C32H28ClFN4O9S/c1-45-27-13-26(23(33)12-25(27)38-29(40)17-48-30-6-4-19(15-37-30)32(43)44)46-8-2-7-35-28(39)16-47-22-10-20(9-21(34)11-22)24-5-3-18(14-36-24)31(41)42/h3-6,9-15H,2,7-8,16-17H2,1H3,(H,35,39)(H,38,40)(H,41,42)(H,43,44)
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n/an/an/a 175n/an/an/an/an/a



ARIAD Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Binding affinity to human LDH-A by surface plasmon resonance analysis


J Med Chem 56: 1023-40 (2013)


Article DOI: 10.1021/jm3014844
BindingDB Entry DOI: 10.7270/Q2QC04TB
More data for this
Ligand-Target Pair
L-lactate dehydrogenase A chain


(Homo sapiens (Human))
BDBM50425799
PNG
(CHEMBL2316888)
Show SMILES COc1cc(OCCCOCCCOc2cc(F)cc(c2)-c2ccc(cn2)C(O)=O)c(Cl)cc1NC(=O)CSc1ccc(cn1)C(O)=O
Show InChI InChI=1S/C33H31ClFN3O9S/c1-44-29-16-28(25(34)15-27(29)38-30(39)19-48-31-7-5-21(18-37-31)33(42)43)47-11-3-9-45-8-2-10-46-24-13-22(12-23(35)14-24)26-6-4-20(17-36-26)32(40)41/h4-7,12-18H,2-3,8-11,19H2,1H3,(H,38,39)(H,40,41)(H,42,43)
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n/an/an/a 850n/an/an/an/an/a



ARIAD Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Binding affinity to human LDH-A by surface plasmon resonance analysis


J Med Chem 56: 1023-40 (2013)


Article DOI: 10.1021/jm3014844
BindingDB Entry DOI: 10.7270/Q2QC04TB
More data for this
Ligand-Target Pair