Found 20 hits Enz. Inhib. hit(s) with all data for entry = 50046285 Target/Host
(Institution) | Ligand | Target/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 | pH | Temp
°C |
|---|
L-lactate dehydrogenase A chain
(Homo sapiens (Human)) | BDBM50103568
(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) | PDB
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| Article
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| 4.80 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£ di Pisa
Curated by ChEMBL
| Assay Description
Inhibition of LDHA (unknown origin) |
Bioorg Med Chem Lett 24: 4915-25 (2014)
Article DOI: 10.1016/j.bmcl.2014.09.041
BindingDB Entry DOI: 10.7270/Q25Q4XV9 |
More data for this
Ligand-Target Pair | |
Phosphoglycerate mutase 1
(Homo sapiens (Human)) | BDBM50103572
(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 | PDB
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| PDB
Article
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| 3.91E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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)
Article DOI: 10.1016/j.bmcl.2014.09.041
BindingDB Entry DOI: 10.7270/Q25Q4XV9 |
More data for this
Ligand-Target Pair | 
3D Structure (crystal) |
L-lactate dehydrogenase A chain
(Homo sapiens (Human)) | BDBM50103570
(CHEMBL3335796)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 | PDB
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| 5.10E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£ di Pisa
Curated by ChEMBL
| Assay Description
Inhibition of LDHA (unknown origin) |
Bioorg Med Chem Lett 24: 4915-25 (2014)
Article DOI: 10.1016/j.bmcl.2014.09.041
BindingDB Entry DOI: 10.7270/Q25Q4XV9 |
More data for this
Ligand-Target Pair | |
L-lactate dehydrogenase A chain
(Homo sapiens (Human)) | BDBM50103569
(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=1S/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+/m1/s1 | PDB
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| Article
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| 3.78E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£ di Pisa
Curated by ChEMBL
| Assay Description
Inhibition of LDHA (unknown origin) |
Bioorg Med Chem Lett 24: 4915-25 (2014)
Article DOI: 10.1016/j.bmcl.2014.09.041
BindingDB Entry DOI: 10.7270/Q25Q4XV9 |
More data for this
Ligand-Target Pair | |
L-lactate dehydrogenase A chain
(Homo sapiens (Human)) | BDBM50103568
(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) | PDB
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| n/a | n/a | 2.60 | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£ di Pisa
Curated by ChEMBL
| Assay Description
Inhibition of LDHA (unknown origin) |
Bioorg Med Chem Lett 24: 4915-25 (2014)
Article DOI: 10.1016/j.bmcl.2014.09.041
BindingDB Entry DOI: 10.7270/Q25Q4XV9 |
More data for this
Ligand-Target Pair | |
L-lactate dehydrogenase A chain
(Homo sapiens (Human)) | BDBM50103567
(CHEMBL3335792)Show SMILES Clc1ccccc1SC1C(=O)CC(NC1=O)(c1ccsc1)c1ccc(cc1)N1CCOCC1 Show InChI InChI=1S/C25H23ClN2O3S2/c26-20-3-1-2-4-22(20)33-23-21(29)15-25(27-24(23)30,18-9-14-32-16-18)17-5-7-19(8-6-17)28-10-12-31-13-11-28/h1-9,14,16,23H,10-13,15H2,(H,27,30) | PDB
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| n/a | n/a | 5 | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£ di Pisa
Curated by ChEMBL
| Assay Description
Inhibition of LDHA (unknown origin) |
Bioorg Med Chem Lett 24: 4915-25 (2014)
Article DOI: 10.1016/j.bmcl.2014.09.041
BindingDB Entry DOI: 10.7270/Q25Q4XV9 |
More data for this
Ligand-Target Pair | |
L-lactate dehydrogenase A chain
(Homo sapiens (Human)) | BDBM50425797
(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 | PDB
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| n/a | n/a | 120 | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£ di Pisa
Curated by ChEMBL
| Assay Description
Inhibition of LDHA (unknown origin) |
Bioorg Med Chem Lett 24: 4915-25 (2014)
Article DOI: 10.1016/j.bmcl.2014.09.041
BindingDB Entry DOI: 10.7270/Q25Q4XV9 |
More data for this
Ligand-Target Pair | |
6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3
(Homo sapiens (Human)) | BDBM50445946
(CHEMBL3105836)Show InChI InChI=1S/C17H12N2O/c20-17(14-9-11-18-12-10-14)8-7-15-6-5-13-3-1-2-4-16(13)19-15/h1-12H/b8-7+ | PDB
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| n/a | n/a | 207 | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£ di Pisa
Curated by ChEMBL
| Assay Description
Inhibition of PFKFB3 (unknown origin) |
Bioorg Med Chem Lett 24: 4915-25 (2014)
Article DOI: 10.1016/j.bmcl.2014.09.041
BindingDB Entry DOI: 10.7270/Q25Q4XV9 |
More data for this
Ligand-Target Pair | |
Hexokinase-2
(Homo sapiens (Human)) | BDBM50103565
(CHEMBL3335788)Show SMILES Cc1ccc(cc1)S(=O)(=O)NC[C@H]1O[C@@H](O)[C@H](NC(=O)\C=C\c2ccc(Cl)c(Cl)c2)[C@@H](O)[C@@H]1O |r| Show InChI InChI=1S/C22H24Cl2N2O7S/c1-12-2-6-14(7-3-12)34(31,32)25-11-17-20(28)21(29)19(22(30)33-17)26-18(27)9-5-13-4-8-15(23)16(24)10-13/h2-10,17,19-22,25,28-30H,11H2,1H3,(H,26,27)/b9-5+/t17-,19-,20-,21-,22-/m1/s1 | PDB
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| n/a | n/a | >316 | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£ di Pisa
Curated by ChEMBL
| Assay Description
Inhibition of hexokinase 2 (unknown origin) |
Bioorg Med Chem Lett 24: 4915-25 (2014)
Article DOI: 10.1016/j.bmcl.2014.09.041
BindingDB Entry DOI: 10.7270/Q25Q4XV9 |
More data for this
Ligand-Target Pair | |
L-lactate dehydrogenase A chain
(Homo sapiens (Human)) | BDBM50433843
(CHEMBL2382401)Show SMILES CC(Sc1nc(-c2ccc(Cl)cc2)c(C#N)c(=O)[nH]1)C(=O)Nc1ccc(cc1)S(N)(=O)=O Show InChI InChI=1S/C20H16ClN5O4S2/c1-11(18(27)24-14-6-8-15(9-7-14)32(23,29)30)31-20-25-17(16(10-22)19(28)26-20)12-2-4-13(21)5-3-12/h2-9,11H,1H3,(H,24,27)(H2,23,29,30)(H,25,26,28) | PDB
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| n/a | n/a | 480 | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£ di Pisa
Curated by ChEMBL
| Assay Description
Inhibition of LDHA (unknown origin) |
Bioorg Med Chem Lett 24: 4915-25 (2014)
Article DOI: 10.1016/j.bmcl.2014.09.041
BindingDB Entry DOI: 10.7270/Q25Q4XV9 |
More data for this
Ligand-Target Pair | |
L-lactate dehydrogenase A chain
(Homo sapiens (Human)) | BDBM50441138
(CHEMBL2430727)Show SMILES C[C@@H](Nc1nc(cnc1N)-c1cc(ccc1C)C(O)=O)c1ccc(Cl)cc1 |r| Show InChI InChI=1S/C20H19ClN4O2/c1-11-3-4-14(20(26)27)9-16(11)17-10-23-18(22)19(25-17)24-12(2)13-5-7-15(21)8-6-13/h3-10,12H,1-2H3,(H2,22,23)(H,24,25)(H,26,27)/t12-/m1/s1 | PDB
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| n/a | n/a | 500 | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£ di Pisa
Curated by ChEMBL
| Assay Description
Inhibition of LDHA (unknown origin) |
Bioorg Med Chem Lett 24: 4915-25 (2014)
Article DOI: 10.1016/j.bmcl.2014.09.041
BindingDB Entry DOI: 10.7270/Q25Q4XV9 |
More data for this
Ligand-Target Pair | |
Alpha-enolase
(Homo sapiens (Human)) | BDBM50103566
(CHEMBL3335790)Show SMILES NCCOCCOCCNC(=O)Cc1ccc(Nc2nc(NCC3CCCCC3)nc(NCc3ccc(F)cc3)n2)cc1 Show InChI InChI=1S/C31H43FN8O3/c32-26-10-6-25(7-11-26)22-36-30-38-29(35-21-24-4-2-1-3-5-24)39-31(40-30)37-27-12-8-23(9-13-27)20-28(41)34-15-17-43-19-18-42-16-14-33/h6-13,24H,1-5,14-22,33H2,(H,34,41)(H3,35,36,37,38,39,40) | PDB
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| n/a | n/a | 576 | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£ di Pisa
Curated by ChEMBL
| Assay Description
Inhibition of ENO1 (unknown origin) |
Bioorg Med Chem Lett 24: 4915-25 (2014)
Article DOI: 10.1016/j.bmcl.2014.09.041
BindingDB Entry DOI: 10.7270/Q25Q4XV9 |
More data for this
Ligand-Target Pair | |
L-lactate dehydrogenase A chain
(Homo sapiens (Human)) | BDBM50052254
(2',6'-dichloro-4-((2-chlorophenyl)thio)-5-...)Show SMILES OC1=C(Sc2ccccc2Cl)C(=O)CC(C1)c1c(Cl)cccc1Cl |c:1| Show InChI InChI=1S/C18H13Cl3O2S/c19-11-4-1-2-7-16(11)24-18-14(22)8-10(9-15(18)23)17-12(20)5-3-6-13(17)21/h1-7,10,22H,8-9H2 | PDB
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| PDB
Article
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| n/a | n/a | 870 | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£ di Pisa
Curated by ChEMBL
| Assay Description
Inhibition of LDHA (unknown origin) |
Bioorg Med Chem Lett 24: 4915-25 (2014)
Article DOI: 10.1016/j.bmcl.2014.09.041
BindingDB Entry DOI: 10.7270/Q25Q4XV9 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
L-lactate dehydrogenase B chain
(Homo sapiens (Human)) | BDBM50052254
(2',6'-dichloro-4-((2-chlorophenyl)thio)-5-...)Show SMILES OC1=C(Sc2ccccc2Cl)C(=O)CC(C1)c1c(Cl)cccc1Cl |c:1| Show InChI InChI=1S/C18H13Cl3O2S/c19-11-4-1-2-7-16(11)24-18-14(22)8-10(9-15(18)23)17-12(20)5-3-6-13(17)21/h1-7,10,22H,8-9H2 | PDB
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| n/a | n/a | 6.90E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£ di Pisa
Curated by ChEMBL
| Assay Description
Inhibition of LDHB (unknown origin) |
Bioorg Med Chem Lett 24: 4915-25 (2014)
Article DOI: 10.1016/j.bmcl.2014.09.041
BindingDB Entry DOI: 10.7270/Q25Q4XV9 |
More data for this
Ligand-Target Pair | |
6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3
(Homo sapiens (Human)) | BDBM50445944
(CHEMBL3105839)Show InChI InChI=1S/C15H12BrN5O2/c1-9-14(10(2)22)18-19-20(9)12-8-17-21(15(23)13(12)16)11-6-4-3-5-7-11/h3-8H,1-2H3 | PDB
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| n/a | n/a | 7.40E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£ di Pisa
Curated by ChEMBL
| Assay Description
Inhibition of PFKFB3 (unknown origin) |
Bioorg Med Chem Lett 24: 4915-25 (2014)
Article DOI: 10.1016/j.bmcl.2014.09.041
BindingDB Entry DOI: 10.7270/Q25Q4XV9 |
More data for this
Ligand-Target Pair | |
L-lactate dehydrogenase A chain
(Homo sapiens (Human)) | BDBM50103570
(CHEMBL3335796)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 | PDB
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| n/a | n/a | 1.05E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£ di Pisa
Curated by ChEMBL
| Assay Description
Inhibition of LDHA (unknown origin) by pyruvate competition assay |
Bioorg Med Chem Lett 24: 4915-25 (2014)
Article DOI: 10.1016/j.bmcl.2014.09.041
BindingDB Entry DOI: 10.7270/Q25Q4XV9 |
More data for this
Ligand-Target Pair | |
Phosphoglycerate mutase 1
(Homo sapiens (Human)) | BDBM50103572
(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 | PDB
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| PDB
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| n/a | n/a | 1.31E+4 | n/a | n/a | n/a | n/a | n/a | n/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)
Article DOI: 10.1016/j.bmcl.2014.09.041
BindingDB Entry DOI: 10.7270/Q25Q4XV9 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
L-lactate dehydrogenase A chain
(Homo sapiens (Human)) | BDBM50103570
(CHEMBL3335796)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 | PDB
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| n/a | n/a | 1.47E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£ di Pisa
Curated by ChEMBL
| Assay Description
Inhibition of LDHA (unknown origin) by NADH competition assay |
Bioorg Med Chem Lett 24: 4915-25 (2014)
Article DOI: 10.1016/j.bmcl.2014.09.041
BindingDB Entry DOI: 10.7270/Q25Q4XV9 |
More data for this
Ligand-Target Pair | |
6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3
(Homo sapiens (Human)) | BDBM50445948
(CHEMBL3105848)Show InChI InChI=1S/C13H10N2O/c16-13(12-5-8-14-9-6-12)4-3-11-2-1-7-15-10-11/h1-10H/b4-3+ | PDB
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| Article
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| n/a | n/a | 2.29E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£ di Pisa
Curated by ChEMBL
| Assay Description
Inhibition of PFKFB3 (unknown origin) |
Bioorg Med Chem Lett 24: 4915-25 (2014)
Article DOI: 10.1016/j.bmcl.2014.09.041
BindingDB Entry DOI: 10.7270/Q25Q4XV9 |
More data for this
Ligand-Target Pair | |
Monocarboxylate transporter 1
(Homo sapiens (Human)) | BDBM50103571
(CHEMBL3335793)Show SMILES CC(C)n1c2sc(Cc3c(C)[nH]nc3C(F)(F)F)c(C(=O)N3C[C@](C)(O)CO3)c2c(=O)n(C)c1=O |r| | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
CHEMBL
MCE
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | 1.60 | n/a | n/a | n/a | n/a | n/a |
Universit£ di Pisa
Curated by ChEMBL
| Assay Description
Binding affinity to MCT1 (unknown origin) |
Bioorg Med Chem Lett 24: 4915-25 (2014)
Article DOI: 10.1016/j.bmcl.2014.09.041
BindingDB Entry DOI: 10.7270/Q25Q4XV9 |
More data for this
Ligand-Target Pair | |
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