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PDB code 1LJT

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 8 hits Enzyme Inhibition Constant Data   
Target
(Institution)
LigandTarget
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
Macrophage migration inhibitory factor (MIF)

  (114/114 = 100%)
(Homo sapiens (Human))
BDBM50186434
PNG
((R)-methyl 2-(3-(4-hydroxyphenyl)-4,5-dihydroisoxa...)
Show SMILES COC(=O)C[C@H]1CC(=NO1)c1ccc(O)cc1 |r,c:7|
Show InChI InChI=1/C12H13NO4/c1-16-12(15)7-10-6-11(13-17-10)8-2-4-9(14)5-3-8/h2-5,10,14H,6-7H2,1H3/t10-/s2
PDB
MMDB

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n/an/a 7.00E+3n/an/an/an/an/an/a



Institute for Medical Research

Curated by ChEMBL


Assay Description
Inhibition of MIF tautomerase activity


Bioorg Med Chem Lett 16: 3376-9 (2006)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Macrophage migration inhibitory factor (MIF)

  (114/114 = 100%)
(Homo sapiens (Human))
BDBM50186434
PNG
((R)-methyl 2-(3-(4-hydroxyphenyl)-4,5-dihydroisoxa...)
Show SMILES COC(=O)C[C@H]1CC(=NO1)c1ccc(O)cc1 |r,c:7|
Show InChI InChI=1/C12H13NO4/c1-16-12(15)7-10-6-11(13-17-10)8-2-4-9(14)5-3-8/h2-5,10,14H,6-7H2,1H3/t10-/s2
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n/an/a 7.00E+3n/an/an/an/an/an/a



Yale University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant MIF tautomerase


J Med Chem 52: 416-24 (2009)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Macrophage migration inhibitory factor (MIF)

  (114/114 = 100%)
(Homo sapiens (Human))
BDBM50186426
PNG
(CHEMBL210858 | US8618147, ISO-1 | methyl 2-(3-(4-h...)
Show SMILES COC(=O)CC1CC(=NO1)c1ccc(O)cc1 |c:7|
Show InChI InChI=1/C12H13NO4/c1-16-12(15)7-10-6-11(13-17-10)8-2-4-9(14)5-3-8/h2-5,10,14H,6-7H2,1H3
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n/an/a 1.10E+4n/an/an/an/an/an/a



Institute for Medical Research

Curated by ChEMBL


Assay Description
Inhibition of MIF tautomerase activity


Bioorg Med Chem Lett 16: 3376-9 (2006)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Macrophage migration inhibitory factor (MIF)

  (102/114 = 89%)
(Mus musculus (Mouse))
BDBM50186426
PNG
(CHEMBL210858 | US8618147, ISO-1 | methyl 2-(3-(4-h...)
Show SMILES COC(=O)CC1CC(=NO1)c1ccc(O)cc1 |c:7|
Show InChI InChI=1/C12H13NO4/c1-16-12(15)7-10-6-11(13-17-10)8-2-4-9(14)5-3-8/h2-5,10,14H,6-7H2,1H3
PDB
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US Patent
n/an/a 1.10E+4n/an/an/an/an/an/a



The Feinstein Institute for Medical Research

US Patent


Assay Description
MIF tautomerase activity was measured by UV-Visible recording spectrophotometry (SHIMADZU, UV1600U). A fresh stock solution of L-dopachrome methyl es...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Macrophage migration inhibitory factor (MIF)

  (114/114 = 100%)
(Homo sapiens (Human))
BDBM50186434
PNG
((R)-methyl 2-(3-(4-hydroxyphenyl)-4,5-dihydroisoxa...)
Show SMILES COC(=O)C[C@H]1CC(=NO1)c1ccc(O)cc1 |r,c:7|
Show InChI InChI=1/C12H13NO4/c1-16-12(15)7-10-6-11(13-17-10)8-2-4-9(14)5-3-8/h2-5,10,14H,6-7H2,1H3/t10-/s2
PDB
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n/an/a 1.44E+4n/an/an/an/an/an/a



Zhejiang University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human MIF tautomerase activity expressed in Escherichia coli using L-dopachrome methyl ester as substrate incubated for 30 ...


J Med Chem 57: 3737-45 (2014)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Macrophage migration inhibitory factor (MIF)

  (114/114 = 100%)
(Homo sapiens (Human))
BDBM50186426
PNG
(CHEMBL210858 | US8618147, ISO-1 | methyl 2-(3-(4-h...)
Show SMILES COC(=O)CC1CC(=NO1)c1ccc(O)cc1 |c:7|
Show InChI InChI=1/C12H13NO4/c1-16-12(15)7-10-6-11(13-17-10)8-2-4-9(14)5-3-8/h2-5,10,14H,6-7H2,1H3
PDB
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n/an/a 2.50E+4n/an/an/an/an/an/a



Piramal Life Sciences

Curated by ChEMBL


Assay Description
Inhibition of spontaneous secretion/release/recognition of MIF from freshly isolated human PBMC by ELISA


Bioorg Med Chem Lett 19: 4773-6 (2009)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Macrophage migration inhibitory factor (MIF)

  (114/114 = 100%)
(Homo sapiens (Human))
BDBM50186426
PNG
(CHEMBL210858 | US8618147, ISO-1 | methyl 2-(3-(4-h...)
Show SMILES COC(=O)CC1CC(=NO1)c1ccc(O)cc1 |c:7|
Show InChI InChI=1/C12H13NO4/c1-16-12(15)7-10-6-11(13-17-10)8-2-4-9(14)5-3-8/h2-5,10,14H,6-7H2,1H3
PDB
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n/an/a 6.90E+4n/an/an/an/an/an/a



Piramal Life Sciences

Curated by ChEMBL


Assay Description
Inhibition of dopachrome tautomerase activity of MIF in human THP1 cells


Bioorg Med Chem Lett 19: 4773-6 (2009)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Macrophage migration inhibitory factor (MIF)

  (114/114 = 100%)
(Homo sapiens (Human))
BDBM50186426
PNG
(CHEMBL210858 | US8618147, ISO-1 | methyl 2-(3-(4-h...)
Show SMILES COC(=O)CC1CC(=NO1)c1ccc(O)cc1 |c:7|
Show InChI InChI=1/C12H13NO4/c1-16-12(15)7-10-6-11(13-17-10)8-2-4-9(14)5-3-8/h2-5,10,14H,6-7H2,1H3
PDB
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n/an/a>1.00E+5n/an/an/an/an/an/a



Piramal Life Sciences

Curated by ChEMBL


Assay Description
Inhibition of dopachrome tautomerase activity of human recombinant MIF


Bioorg Med Chem Lett 19: 4773-6 (2009)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)

Search BindingMOAD for More Affinity Data:

* indicates data uncertainty>20%
* 0.9 Tanimoto similarity
Identities from BLAST output