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Compile Data Set for Download or QSAR

Found 283 hits with Last Name = 'tirado-rives' and Initial = 'j'   
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
Reverse transcriptase/RNaseH


(Human immunodeficiency virus 1)		BDBM2483
PNG
((4S)-6-chloro-4-(2-cyclopropylethynyl)-4-(trifluor...)
Show SMILES FC(F)(F)[C@]1(OC(=O)Nc2ccc(Cl)cc12)C#CC1CC1 |r|
Show InChI InChI=1S/C14H9ClF3NO2/c15-9-3-4-11-10(7-9)13(14(16,17)18,21-12(20)19-11)6-5-8-1-2-8/h3-4,7-8H,1-2H2,(H,19,20)/t13-/m0/s1
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 3n/an/an/an/an/an/an/an/a



Yale University

Curated by ChEMBL


Assay Description
Effective concentration required against L100I mutant HIV-1 reverse transcriptase (as per ref 8 in the article)

Bioorg Med Chem Lett 11: 2799-802 (2001)


BindingDB Entry DOI: 10.7270/Q2J103P4
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Reverse transcriptase/RNaseH


(Human immunodeficiency virus 1)		BDBM2483
PNG
((4S)-6-chloro-4-(2-cyclopropylethynyl)-4-(trifluor...)
Show SMILES FC(F)(F)[C@]1(OC(=O)Nc2ccc(Cl)cc12)C#CC1CC1 |r|
Show InChI InChI=1S/C14H9ClF3NO2/c15-9-3-4-11-10(7-9)13(14(16,17)18,21-12(20)19-11)6-5-8-1-2-8/h3-4,7-8H,1-2H2,(H,19,20)/t13-/m0/s1
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 17n/an/an/an/an/an/an/an/a



Yale University

Curated by ChEMBL


Assay Description
Effective concentration required against wild type HIV-1 reverse transcriptase (as per ref 6 in the article)

Bioorg Med Chem Lett 11: 2799-802 (2001)


BindingDB Entry DOI: 10.7270/Q2J103P4
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Reverse transcriptase/RNaseH


(Human immunodeficiency virus 1)		BDBM2483
PNG
((4S)-6-chloro-4-(2-cyclopropylethynyl)-4-(trifluor...)
Show SMILES FC(F)(F)[C@]1(OC(=O)Nc2ccc(Cl)cc12)C#CC1CC1 |r|
Show InChI InChI=1S/C14H9ClF3NO2/c15-9-3-4-11-10(7-9)13(14(16,17)18,21-12(20)19-11)6-5-8-1-2-8/h3-4,7-8H,1-2H2,(H,19,20)/t13-/m0/s1
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 17n/an/an/an/an/an/an/an/a



Yale University

Curated by ChEMBL


Assay Description
Binding affinity towards L100I mutant HIV-1 reverse transcriptase (as per ref 10 in the article)

Bioorg Med Chem Lett 11: 2799-802 (2001)


BindingDB Entry DOI: 10.7270/Q2J103P4
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Macrophage migration inhibitory factor


(Plasmodium falciparum)		BDBM50399046
PNG
(CHEMBL2178862)
Show SMILES COc1ccc(cc1)-c1cc(Oc2cc(C)cc(OC)c2)cc(C)n1
Show InChI InChI=1S/C21H21NO3/c1-14-9-18(24-4)12-19(10-14)25-20-11-15(2)22-21(13-20)16-5-7-17(23-3)8-6-16/h5-13H,1-4H3
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 38n/an/an/an/an/an/an/an/a



Yale University

Curated by ChEMBL


Assay Description
Inhibition of recombinant Plasmodium falciparum MIF expressed in Escherichia coli BL21 (DE3) assessed as ketonization of enol form of 4-HPP substrate...

J Med Chem 55: 10148-59 (2012)


Article DOI: 10.1021/jm301269s
BindingDB Entry DOI: 10.7270/Q2FJ2HX7
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Macrophage migration inhibitory factor


(Homo sapiens (Human))		BDBM50206083
PNG
(CHEMBL3927658 | US10968198, Example 43)
Show SMILES OC(=O)CCCOc1ccc2nc(ccc2c1)-c1cn(nn1)-c1ccc(O)c(F)c1
Show InChI InChI=1S/C21H17FN4O4/c22-16-11-14(4-8-20(16)27)26-12-19(24-25-26)18-6-3-13-10-15(5-7-17(13)23-18)30-9-1-2-21(28)29/h3-8,10-12,27H,1-2,9H2,(H,28,29)
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 39n/an/an/an/an/an/an/an/a



Yale University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human MIF tautomerase activity expressed in Escherichia coli assessed as decrease in formation of borate complex of enol pr...

ACS Med Chem Lett 8: 1287-1291 (2017)


Article DOI: 10.1021/acsmedchemlett.7b00384
BindingDB Entry DOI: 10.7270/Q2GB26JT
More data for this
Ligand-Target Pair
Macrophage migration inhibitory factor


(Plasmodium falciparum)		BDBM50399047
PNG
(CHEMBL2178856)
Show SMILES Cc1cc(Oc2cccc(O)c2)cc(n1)-c1ccccc1
Show InChI InChI=1S/C18H15NO2/c1-13-10-17(21-16-9-5-8-15(20)11-16)12-18(19-13)14-6-3-2-4-7-14/h2-12,20H,1H3
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 39n/an/an/an/an/an/an/an/a



Yale University

Curated by ChEMBL


Assay Description
Inhibition of recombinant Plasmodium falciparum MIF expressed in Escherichia coli BL21 (DE3) assessed as ketonization of enol form of 4-HPP substrate...

J Med Chem 55: 10148-59 (2012)


Article DOI: 10.1021/jm301269s
BindingDB Entry DOI: 10.7270/Q2FJ2HX7
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Macrophage migration inhibitory factor


(Plasmodium falciparum)		BDBM50399054
PNG
(CHEMBL2178851)
Show SMILES COc1cccc(Oc2cc(C)nc(c2)N2CCOCC2)c1
Show InChI InChI=1S/C17H20N2O3/c1-13-10-16(22-15-5-3-4-14(11-15)20-2)12-17(18-13)19-6-8-21-9-7-19/h3-5,10-12H,6-9H2,1-2H3
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 43n/an/an/an/an/an/an/an/a



Yale University

Curated by ChEMBL


Assay Description
Inhibition of recombinant Plasmodium falciparum MIF expressed in Escherichia coli BL21 (DE3) assessed as ketonization of enol form of 4-HPP substrate...

J Med Chem 55: 10148-59 (2012)


Article DOI: 10.1021/jm301269s
BindingDB Entry DOI: 10.7270/Q2FJ2HX7
More data for this
Ligand-Target Pair
Macrophage migration inhibitory factor


(Homo sapiens (Human))		BDBM50206084
PNG
(CHEMBL3899123)
Show SMILES OC(=O)COc1ccc2nc(ccc2c1)-c1cn(nn1)-c1ccc(O)c(F)c1
Show InChI InChI=1S/C19H13FN4O4/c20-14-8-12(2-6-18(14)25)24-9-17(22-23-24)16-4-1-11-7-13(28-10-19(26)27)3-5-15(11)21-16/h1-9,25H,10H2,(H,26,27)
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 48n/an/an/an/an/an/an/an/a



Yale University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human MIF tautomerase activity expressed in Escherichia coli assessed as decrease in formation of borate complex of enol pr...

ACS Med Chem Lett 8: 1287-1291 (2017)


Article DOI: 10.1021/acsmedchemlett.7b00384
BindingDB Entry DOI: 10.7270/Q2GB26JT
More data for this
Ligand-Target Pair
Macrophage migration inhibitory factor


(Homo sapiens (Human))		BDBM50206030
PNG
(CHEMBL3957289 | US10336721, Example 22 | US1096819...)
Show SMILES Oc1ccc(cc1F)-n1cc(nn1)-c1ccc2cc(OCCOCCN3CCOCC3)ccc2n1
Show InChI InChI=1S/C25H26FN5O4/c26-21-16-19(2-6-25(21)32)31-17-24(28-29-31)23-4-1-18-15-20(3-5-22(18)27-23)35-14-13-34-12-9-30-7-10-33-11-8-30/h1-6,15-17,32H,7-14H2
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 74n/an/an/an/an/an/an/an/a



Yale University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human MIF tautomerase activity expressed in Escherichia coli assessed as decrease in formation of borate complex of enol pr...

ACS Med Chem Lett 8: 1287-1291 (2017)


Article DOI: 10.1021/acsmedchemlett.7b00384
BindingDB Entry DOI: 10.7270/Q2GB26JT
More data for this
Ligand-Target Pair
Macrophage migration inhibitory factor


(Homo sapiens (Human))		BDBM50280114
PNG
(CHEMBL4160035)
Show SMILES Cn1ccc2ccc(nc2c1=O)-c1cn(nn1)-c1ccc(O)c(F)c1
Show InChI InChI=1S/C17H12FN5O2/c1-22-7-6-10-2-4-13(19-16(10)17(22)25)14-9-23(21-20-14)11-3-5-15(24)12(18)8-11/h2-9,24H,1H3
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 75n/an/an/an/an/an/an/an/a



Yale University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human MIF tautomerase activity expressed in Escherichia coli assessed as decrease in formation of borate complex of enol pr...

ACS Med Chem Lett 8: 1287-1291 (2017)


Article DOI: 10.1021/acsmedchemlett.7b00384
BindingDB Entry DOI: 10.7270/Q2GB26JT
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Macrophage migration inhibitory factor


(Homo sapiens (Human))		BDBM50280113
PNG
(CHEMBL4170679)
Show SMILES OC(=O)Cn1ccc2ccc(nc2c1=O)-c1cn(nn1)-c1ccc(O)c(F)c1
Show InChI InChI=1S/C18H12FN5O4/c19-12-7-11(2-4-15(12)25)24-8-14(21-22-24)13-3-1-10-5-6-23(9-16(26)27)18(28)17(10)20-13/h1-8,25H,9H2,(H,26,27)
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 90n/an/an/an/an/an/an/an/a



Yale University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human MIF tautomerase activity expressed in Escherichia coli assessed as decrease in formation of borate complex of enol pr...

ACS Med Chem Lett 8: 1287-1291 (2017)


Article DOI: 10.1021/acsmedchemlett.7b00384
BindingDB Entry DOI: 10.7270/Q2GB26JT
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Macrophage migration inhibitory factor


(Homo sapiens (Human))		BDBM50206094
PNG
(CHEMBL3960793)
Show SMILES OC(=O)C(F)(F)F.NCCOCCOc1ccc2nc(ccc2c1)-c1cn(nn1)-c1ccc(O)c(F)c1
Show InChI InChI=1S/C21H20FN5O3/c22-17-12-15(2-6-21(17)28)27-13-20(25-26-27)19-4-1-14-11-16(3-5-18(14)24-19)30-10-9-29-8-7-23/h1-6,11-13,28H,7-10,23H2
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 144n/an/an/an/an/an/an/an/a



Yale University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human MIF tautomerase activity expressed in Escherichia coli assessed as decrease in formation of borate complex of enol pr...

ACS Med Chem Lett 8: 1287-1291 (2017)


Article DOI: 10.1021/acsmedchemlett.7b00384
BindingDB Entry DOI: 10.7270/Q2GB26JT
More data for this
Ligand-Target Pair
Macrophage migration inhibitory factor


(Homo sapiens (Human))		BDBM50167985
PNG
(CHEMBL3798384 | US10336721, Example 21 | US1096819...)
Show SMILES Oc1ccc(cc1)-n1cc(nn1)-c1ccc2cc(OCCOCCN3CCOCC3)ccc2n1
Show InChI InChI=1S/C25H27N5O4/c31-21-4-2-20(3-5-21)30-18-25(27-28-30)24-7-1-19-17-22(6-8-23(19)26-24)34-16-15-33-14-11-29-9-12-32-13-10-29/h1-8,17-18,31H,9-16H2
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 160n/an/an/an/an/an/an/an/a



Yale University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human MIF tautomerase activity expressed in Escherichia coli assessed as decrease in formation of borate complex of enol pr...

ACS Med Chem Lett 8: 1287-1291 (2017)


Article DOI: 10.1021/acsmedchemlett.7b00384
BindingDB Entry DOI: 10.7270/Q2GB26JT
More data for this
Ligand-Target Pair
Macrophage migration inhibitory factor


(Homo sapiens (Human))		BDBM50206085
PNG
(CHEMBL3924400)
Show SMILES OC(=O)COc1ccc2nc(ccc2c1)-c1cn(nn1)-c1ccc(O)cc1
Show InChI InChI=1S/C19H14N4O4/c24-14-4-2-13(3-5-14)23-10-18(21-22-23)17-7-1-12-9-15(27-11-19(25)26)6-8-16(12)20-17/h1-10,24H,11H2,(H,25,26)
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 200n/an/an/an/an/an/an/an/a



Yale University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human MIF tautomerase activity expressed in Escherichia coli assessed as decrease in formation of borate complex of enol pr...

ACS Med Chem Lett 8: 1287-1291 (2017)


Article DOI: 10.1021/acsmedchemlett.7b00384
BindingDB Entry DOI: 10.7270/Q2GB26JT
More data for this
Ligand-Target Pair
Macrophage migration inhibitory factor


(Homo sapiens (Human))		BDBM50206061
PNG
(CHEMBL3953102 | US10336721, Example 1 | US10968198...)
Show SMILES Oc1ccc(cc1)-n1cc(nn1)-c1ccc2ccccc2n1
Show InChI InChI=1S/C17H12N4O/c22-14-8-6-13(7-9-14)21-11-17(19-20-21)16-10-5-12-3-1-2-4-15(12)18-16/h1-11,22H
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 230n/an/an/an/an/an/an/an/a



Yale University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human MIF tautomerase activity expressed in Escherichia coli assessed as decrease in formation of borate complex of enol pr...

ACS Med Chem Lett 8: 1287-1291 (2017)


Article DOI: 10.1021/acsmedchemlett.7b00384
BindingDB Entry DOI: 10.7270/Q2GB26JT
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Macrophage migration inhibitory factor


(Homo sapiens (Human))		BDBM50206087
PNG
(CHEMBL3897449)
Show SMILES OC(=O)C(F)(F)F.NCCOc1ccc2nc(ccc2c1)-c1cn(nn1)-c1ccc(O)cc1
Show InChI InChI=1S/C19H17N5O2/c20-9-10-26-16-6-8-17-13(11-16)1-7-18(21-17)19-12-24(23-22-19)14-2-4-15(25)5-3-14/h1-8,11-12,25H,9-10,20H2
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 260n/an/an/an/an/an/an/an/a



Yale University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human MIF tautomerase activity expressed in Escherichia coli assessed as decrease in formation of borate complex of enol pr...

ACS Med Chem Lett 8: 1287-1291 (2017)


Article DOI: 10.1021/acsmedchemlett.7b00384
BindingDB Entry DOI: 10.7270/Q2GB26JT
More data for this
Ligand-Target Pair
Macrophage migration inhibitory factor


(Homo sapiens (Human))		BDBM50206090
PNG
(CHEMBL3915405)
Show SMILES OC(=O)C(F)(F)F.NCCOCCOc1ccc2nc(ccc2c1)-c1cn(nn1)-c1ccc(O)cc1
Show InChI InChI=1S/C21H21N5O3/c22-9-10-28-11-12-29-18-6-8-19-15(13-18)1-7-20(23-19)21-14-26(25-24-21)16-2-4-17(27)5-3-16/h1-8,13-14,27H,9-12,22H2
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 360n/an/an/an/an/an/an/an/a



Yale University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human MIF tautomerase activity expressed in Escherichia coli assessed as decrease in formation of borate complex of enol pr...

ACS Med Chem Lett 8: 1287-1291 (2017)


Article DOI: 10.1021/acsmedchemlett.7b00384
BindingDB Entry DOI: 10.7270/Q2GB26JT
More data for this
Ligand-Target Pair
Macrophage migration inhibitory factor


(Homo sapiens (Human))		BDBM50280115
PNG
(CHEMBL4169208)
Show SMILES Cn1ccc2ccc(nc2c1=O)-c1cn(nn1)-c1ccc(O)cc1
Show InChI InChI=1S/C17H13N5O2/c1-21-9-8-11-2-7-14(18-16(11)17(21)24)15-10-22(20-19-15)12-3-5-13(23)6-4-12/h2-10,23H,1H3
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 363n/an/an/an/an/an/an/an/a



Yale University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human MIF tautomerase activity expressed in Escherichia coli assessed as decrease in formation of borate complex of enol pr...

ACS Med Chem Lett 8: 1287-1291 (2017)


Article DOI: 10.1021/acsmedchemlett.7b00384
BindingDB Entry DOI: 10.7270/Q2GB26JT
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Macrophage migration inhibitory factor


(Plasmodium falciparum)		BDBM50399048
PNG
(CHEMBL2178861)
Show SMILES COc1ccc(cc1)-c1cc(Oc2cc(C)cc(OC)c2)ccn1
Show InChI InChI=1S/C20H19NO3/c1-14-10-18(23-3)12-19(11-14)24-17-8-9-21-20(13-17)15-4-6-16(22-2)7-5-15/h4-13H,1-3H3
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 370n/an/an/an/an/an/an/an/a



Yale University

Curated by ChEMBL


Assay Description
Inhibition of recombinant Plasmodium falciparum MIF expressed in Escherichia coli BL21 (DE3) assessed as ketonization of enol form of 4-HPP substrate...

J Med Chem 55: 10148-59 (2012)


Article DOI: 10.1021/jm301269s
BindingDB Entry DOI: 10.7270/Q2FJ2HX7
More data for this
Ligand-Target Pair
Macrophage migration inhibitory factor


(Plasmodium falciparum)		BDBM50399062
PNG
(CHEMBL2178843)
Show SMILES Oc1cccc(c1)-c1ccc(Oc2cccc(c2)C#N)cn1
Show InChI InChI=1S/C18H12N2O2/c19-11-13-3-1-6-16(9-13)22-17-7-8-18(20-12-17)14-4-2-5-15(21)10-14/h1-10,12,21H
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 370n/an/an/an/an/an/an/an/a



Yale University

Curated by ChEMBL


Assay Description
Inhibition of recombinant Plasmodium falciparum MIF expressed in Escherichia coli BL21 (DE3) assessed as ketonization of enol form of 4-HPP substrate...

J Med Chem 55: 10148-59 (2012)


Article DOI: 10.1021/jm301269s
BindingDB Entry DOI: 10.7270/Q2FJ2HX7
More data for this
Ligand-Target Pair
Macrophage migration inhibitory factor


(Homo sapiens (Human))		BDBM50206093
PNG
(CHEMBL3925522)
Show SMILES OCCOc1ccc2nc(ccc2c1)-c1cn(nn1)-c1ccc(O)cc1
Show InChI InChI=1S/C19H16N4O3/c24-9-10-26-16-6-8-17-13(11-16)1-7-18(20-17)19-12-23(22-21-19)14-2-4-15(25)5-3-14/h1-8,11-12,24-25H,9-10H2
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 530n/an/an/an/an/an/an/an/a



Yale University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human MIF tautomerase activity expressed in Escherichia coli assessed as decrease in formation of borate complex of enol pr...

ACS Med Chem Lett 8: 1287-1291 (2017)


Article DOI: 10.1021/acsmedchemlett.7b00384
BindingDB Entry DOI: 10.7270/Q2GB26JT
More data for this
Ligand-Target Pair
Macrophage migration inhibitory factor


(Plasmodium falciparum)		BDBM50399056
PNG
(CHEMBL2178849)
Show SMILES COc1cc(C)cc(Oc2cc(C)nc(c2)N2CCOCC2)c1
Show InChI InChI=1S/C18H22N2O3/c1-13-8-15(21-3)11-16(9-13)23-17-10-14(2)19-18(12-17)20-4-6-22-7-5-20/h8-12H,4-7H2,1-3H3
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 1.20E+3n/an/an/an/an/an/an/an/a



Yale University

Curated by ChEMBL


Assay Description
Inhibition of recombinant Plasmodium falciparum MIF expressed in Escherichia coli BL21 (DE3) assessed as ketonization of enol form of 4-HPP substrate...

J Med Chem 55: 10148-59 (2012)


Article DOI: 10.1021/jm301269s
BindingDB Entry DOI: 10.7270/Q2FJ2HX7
More data for this
Ligand-Target Pair
Macrophage migration inhibitory factor


(Plasmodium falciparum)		BDBM50399051
PNG
(CHEMBL2178855)
Show SMILES Cc1cc(Oc2cccc(c2)C#N)nc(n1)-c1ccccc1
Show InChI InChI=1S/C18H13N3O/c1-13-10-17(22-16-9-5-6-14(11-16)12-19)21-18(20-13)15-7-3-2-4-8-15/h2-11H,1H3
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 1.60E+3n/an/an/an/an/an/an/an/a



Yale University

Curated by ChEMBL


Assay Description
Inhibition of recombinant Plasmodium falciparum MIF expressed in Escherichia coli BL21 (DE3) assessed as ketonization of enol form of 4-HPP substrate...

J Med Chem 55: 10148-59 (2012)


Article DOI: 10.1021/jm301269s
BindingDB Entry DOI: 10.7270/Q2FJ2HX7
More data for this
Ligand-Target Pair
Macrophage migration inhibitory factor


(Plasmodium falciparum)		BDBM50399059
PNG
(CHEMBL2178846)
Show SMILES COc1cc(Cl)cc(Oc2ccnc(c2)N2CCOCC2)c1
Show InChI InChI=1S/C16H17ClN2O3/c1-20-14-8-12(17)9-15(10-14)22-13-2-3-18-16(11-13)19-4-6-21-7-5-19/h2-3,8-11H,4-7H2,1H3
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 2.60E+3n/an/an/an/an/an/an/an/a



Yale University

Curated by ChEMBL


Assay Description
Inhibition of recombinant Plasmodium falciparum MIF expressed in Escherichia coli BL21 (DE3) assessed as ketonization of enol form of 4-HPP substrate...

J Med Chem 55: 10148-59 (2012)


Article DOI: 10.1021/jm301269s
BindingDB Entry DOI: 10.7270/Q2FJ2HX7
More data for this
Ligand-Target Pair
Macrophage migration inhibitory factor


(Plasmodium falciparum)		BDBM50399049
PNG
(CHEMBL2178858)
Show SMILES Oc1ccc(cc1)-c1cc(Oc2cccc(O)c2)ccn1
Show InChI InChI=1S/C17H13NO3/c19-13-6-4-12(5-7-13)17-11-16(8-9-18-17)21-15-3-1-2-14(20)10-15/h1-11,19-20H
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 3.00E+3n/an/an/an/an/an/an/an/a



Yale University

Curated by ChEMBL


Assay Description
Inhibition of recombinant Plasmodium falciparum MIF expressed in Escherichia coli BL21 (DE3) assessed as ketonization of enol form of 4-HPP substrate...

J Med Chem 55: 10148-59 (2012)


Article DOI: 10.1021/jm301269s
BindingDB Entry DOI: 10.7270/Q2FJ2HX7
More data for this
Ligand-Target Pair
Macrophage migration inhibitory factor


(Plasmodium falciparum)		BDBM50399053
PNG
(CHEMBL2178852)
Show SMILES COc1cccc(Oc2cc(C)nc(n2)-c2ccccc2)c1
Show InChI InChI=1S/C18H16N2O2/c1-13-11-17(22-16-10-6-9-15(12-16)21-2)20-18(19-13)14-7-4-3-5-8-14/h3-12H,1-2H3
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 5.50E+3n/an/an/an/an/an/an/an/a



Yale University

Curated by ChEMBL


Assay Description
Inhibition of recombinant Plasmodium falciparum MIF expressed in Escherichia coli BL21 (DE3) assessed as ketonization of enol form of 4-HPP substrate...

J Med Chem 55: 10148-59 (2012)


Article DOI: 10.1021/jm301269s
BindingDB Entry DOI: 10.7270/Q2FJ2HX7
More data for this
Ligand-Target Pair
Macrophage migration inhibitory factor


(Plasmodium falciparum)		BDBM50399060
PNG
(CHEMBL2178845)
Show SMILES COc1cc(C)cc(Oc2ccnc(c2)N2CCOCC2)c1
Show InChI InChI=1S/C17H20N2O3/c1-13-9-15(20-2)11-16(10-13)22-14-3-4-18-17(12-14)19-5-7-21-8-6-19/h3-4,9-12H,5-8H2,1-2H3
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 5.60E+3n/an/an/an/an/an/an/an/a



Yale University

Curated by ChEMBL


Assay Description
Inhibition of recombinant Plasmodium falciparum MIF expressed in Escherichia coli BL21 (DE3) assessed as ketonization of enol form of 4-HPP substrate...

J Med Chem 55: 10148-59 (2012)


Article DOI: 10.1021/jm301269s
BindingDB Entry DOI: 10.7270/Q2FJ2HX7
More data for this
Ligand-Target Pair
Macrophage migration inhibitory factor


(Plasmodium falciparum)		BDBM50399065
PNG
(CHEMBL2178837)
Show SMILES Oc1cccc(Oc2ccc(nc2)-c2cccc(O)c2)c1
Show InChI InChI=1S/C17H13NO3/c19-13-4-1-3-12(9-13)17-8-7-16(11-18-17)21-15-6-2-5-14(20)10-15/h1-11,19-20H
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 6.90E+3n/an/an/an/an/an/an/an/a



Yale University

Curated by ChEMBL


Assay Description
Inhibition of recombinant Plasmodium falciparum MIF expressed in Escherichia coli BL21 (DE3) assessed as ketonization of enol form of 4-HPP substrate...

J Med Chem 55: 10148-59 (2012)


Article DOI: 10.1021/jm301269s
BindingDB Entry DOI: 10.7270/Q2FJ2HX7
More data for this
Ligand-Target Pair
Macrophage migration inhibitory factor


(Plasmodium falciparum)		BDBM50399058
PNG
(CHEMBL2178847)
Show SMILES CCOc1cccc(Oc2ccnc(c2)N2CCOCC2)c1
Show InChI InChI=1S/C17H20N2O3/c1-2-21-14-4-3-5-15(12-14)22-16-6-7-18-17(13-16)19-8-10-20-11-9-19/h3-7,12-13H,2,8-11H2,1H3
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 6.90E+3n/an/an/an/an/an/an/an/a



Yale University

Curated by ChEMBL


Assay Description
Inhibition of recombinant Plasmodium falciparum MIF expressed in Escherichia coli BL21 (DE3) assessed as ketonization of enol form of 4-HPP substrate...

J Med Chem 55: 10148-59 (2012)


Article DOI: 10.1021/jm301269s
BindingDB Entry DOI: 10.7270/Q2FJ2HX7
More data for this
Ligand-Target Pair
Macrophage migration inhibitory factor


(Plasmodium falciparum)		BDBM50399057
PNG
(CHEMBL2178848)
Show SMILES CCOc1cccc(Oc2cc(C)nc(c2)N2CCOCC2)c1
Show InChI InChI=1S/C18H22N2O3/c1-3-22-15-5-4-6-16(12-15)23-17-11-14(2)19-18(13-17)20-7-9-21-10-8-20/h4-6,11-13H,3,7-10H2,1-2H3
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 7.20E+3n/an/an/an/an/an/an/an/a



Yale University

Curated by ChEMBL


Assay Description
Inhibition of recombinant Plasmodium falciparum MIF expressed in Escherichia coli BL21 (DE3) assessed as ketonization of enol form of 4-HPP substrate...

J Med Chem 55: 10148-59 (2012)


Article DOI: 10.1021/jm301269s
BindingDB Entry DOI: 10.7270/Q2FJ2HX7
More data for this
Ligand-Target Pair
Macrophage migration inhibitory factor


(Plasmodium falciparum)		BDBM50399050
PNG
(CHEMBL2178857)
Show SMILES COc1cccc(Oc2cc(C)nc(c2)-c2ccccc2)c1
Show InChI InChI=1S/C19H17NO2/c1-14-11-18(22-17-10-6-9-16(12-17)21-2)13-19(20-14)15-7-4-3-5-8-15/h3-13H,1-2H3
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 7.70E+3n/an/an/an/an/an/an/an/a



Yale University

Curated by ChEMBL


Assay Description
Inhibition of recombinant Plasmodium falciparum MIF expressed in Escherichia coli BL21 (DE3) assessed as ketonization of enol form of 4-HPP substrate...

J Med Chem 55: 10148-59 (2012)


Article DOI: 10.1021/jm301269s
BindingDB Entry DOI: 10.7270/Q2FJ2HX7
More data for this
Ligand-Target Pair
Macrophage migration inhibitory factor


(Plasmodium falciparum)		BDBM50399072
PNG
(CHEMBL2178826)
Show SMILES Oc1cccc(Oc2c(F)c(F)nc(N3CCOCC3)c2F)c1
Show InChI InChI=1S/C15H13F3N2O3/c16-11-13(23-10-3-1-2-9(21)8-10)12(17)15(19-14(11)18)20-4-6-22-7-5-20/h1-3,8,21H,4-7H2
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 8.60E+3n/an/an/an/an/an/an/an/a



Yale University

Curated by ChEMBL


Assay Description
Inhibition of recombinant Plasmodium falciparum MIF expressed in Escherichia coli BL21 (DE3) assessed as ketonization of enol form of 4-HPP substrate...

J Med Chem 55: 10148-59 (2012)


Article DOI: 10.1021/jm301269s
BindingDB Entry DOI: 10.7270/Q2FJ2HX7
More data for this
Ligand-Target Pair
Macrophage migration inhibitory factor


(Plasmodium falciparum)		BDBM50399055
PNG
(CHEMBL2178850)
Show SMILES Cc1cc(Oc2cccc(c2)C#N)cc(n1)N1CCOCC1
Show InChI InChI=1S/C17H17N3O2/c1-13-9-16(22-15-4-2-3-14(10-15)12-18)11-17(19-13)20-5-7-21-8-6-20/h2-4,9-11H,5-8H2,1H3
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 1.13E+4n/an/an/an/an/an/an/an/a



Yale University

Curated by ChEMBL


Assay Description
Inhibition of recombinant Plasmodium falciparum MIF expressed in Escherichia coli BL21 (DE3) assessed as ketonization of enol form of 4-HPP substrate...

J Med Chem 55: 10148-59 (2012)


Article DOI: 10.1021/jm301269s
BindingDB Entry DOI: 10.7270/Q2FJ2HX7
More data for this
Ligand-Target Pair
Macrophage migration inhibitory factor


(Plasmodium falciparum)		BDBM50399071
PNG
(CHEMBL2178828)
Show SMILES Oc1cccc(Oc2c(F)c(nc(F)c2Cl)N2CCOCC2)c1
Show InChI InChI=1S/C15H13ClF2N2O3/c16-11-13(23-10-3-1-2-9(21)8-10)12(17)15(19-14(11)18)20-4-6-22-7-5-20/h1-3,8,21H,4-7H2
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 1.55E+4n/an/an/an/an/an/an/an/a



Yale University

Curated by ChEMBL


Assay Description
Inhibition of recombinant Plasmodium falciparum MIF expressed in Escherichia coli BL21 (DE3) assessed as ketonization of enol form of 4-HPP substrate...

J Med Chem 55: 10148-59 (2012)


Article DOI: 10.1021/jm301269s
BindingDB Entry DOI: 10.7270/Q2FJ2HX7
More data for this
Ligand-Target Pair
Macrophage migration inhibitory factor


(Plasmodium falciparum)		BDBM50399069
PNG
(CHEMBL2178830)
Show SMILES Cc1cc(Oc2cccc(O)c2)nc(n1)-c1ccccc1
Show InChI InChI=1S/C17H14N2O2/c1-12-10-16(21-15-9-5-8-14(20)11-15)19-17(18-12)13-6-3-2-4-7-13/h2-11,20H,1H3
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 1.93E+4n/an/an/an/an/an/an/an/a



Yale University

Curated by ChEMBL


Assay Description
Inhibition of recombinant Plasmodium falciparum MIF expressed in Escherichia coli BL21 (DE3) assessed as ketonization of enol form of 4-HPP substrate...

J Med Chem 55: 10148-59 (2012)


Article DOI: 10.1021/jm301269s
BindingDB Entry DOI: 10.7270/Q2FJ2HX7
More data for this
Ligand-Target Pair
Macrophage migration inhibitory factor


(Plasmodium falciparum)		BDBM50399074
PNG
(CHEMBL2178863)
Show SMILES Oc1cccc(NC2=NC(=O)C(S2)=Cc2cccc(O)c2)c1 |w:13.14,t:7|
Show InChI InChI=1S/C16H12N2O3S/c19-12-5-1-3-10(7-12)8-14-15(21)18-16(22-14)17-11-4-2-6-13(20)9-11/h1-9,19-20H,(H,17,18,21)
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 2.06E+4n/an/an/an/an/an/an/an/a



Yale University

Curated by ChEMBL


Assay Description
Inhibition of recombinant Plasmodium falciparum MIF expressed in Escherichia coli BL21 (DE3) assessed as ketonization of enol form of 4-HPP substrate...

J Med Chem 55: 10148-59 (2012)


Article DOI: 10.1021/jm301269s
BindingDB Entry DOI: 10.7270/Q2FJ2HX7
More data for this
Ligand-Target Pair
Macrophage migration inhibitory factor


(Plasmodium falciparum)		BDBM50399066
PNG
(CHEMBL2178833)
Show SMILES COc1cccc(Oc2ccnc(c2)N2CCOCC2)c1
Show InChI InChI=1S/C16H18N2O3/c1-19-13-3-2-4-14(11-13)21-15-5-6-17-16(12-15)18-7-9-20-10-8-18/h2-6,11-12H,7-10H2,1H3
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 2.29E+4n/an/an/an/an/an/an/an/a



Yale University

Curated by ChEMBL


Assay Description
Inhibition of recombinant Plasmodium falciparum MIF expressed in Escherichia coli BL21 (DE3) assessed as ketonization of enol form of 4-HPP substrate...

J Med Chem 55: 10148-59 (2012)


Article DOI: 10.1021/jm301269s
BindingDB Entry DOI: 10.7270/Q2FJ2HX7
More data for this
Ligand-Target Pair
Macrophage migration inhibitory factor


(Plasmodium falciparum)		BDBM50399073
PNG
(CHEMBL2178867)
Show SMILES NC(=O)CSc1nc2ccccc2c2nc(Cc3c[nH]c4ccccc34)c(O)n12
Show InChI InChI=1S/C21H17N5O2S/c22-18(27)11-29-21-25-16-8-4-2-6-14(16)19-24-17(20(28)26(19)21)9-12-10-23-15-7-3-1-5-13(12)15/h1-8,10,23,28H,9,11H2,(H2,22,27)
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 2.54E+4n/an/an/an/an/an/an/an/a



Yale University

Curated by ChEMBL


Assay Description
Inhibition of recombinant Plasmodium falciparum MIF expressed in Escherichia coli BL21 (DE3) assessed as ketonization of enol form of 4-HPP substrate...

J Med Chem 55: 10148-59 (2012)


Article DOI: 10.1021/jm301269s
BindingDB Entry DOI: 10.7270/Q2FJ2HX7
More data for this
Ligand-Target Pair
Macrophage migration inhibitory factor


(Plasmodium falciparum)		BDBM50399070
PNG
(CHEMBL2178829)
Show SMILES Oc1cccc(Oc2c(F)c(F)nc(N3CCCCC3)c2F)c1
Show InChI InChI=1S/C16H15F3N2O2/c17-12-14(23-11-6-4-5-10(22)9-11)13(18)16(20-15(12)19)21-7-2-1-3-8-21/h4-6,9,22H,1-3,7-8H2
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 2.86E+4n/an/an/an/an/an/an/an/a



Yale University

Curated by ChEMBL


Assay Description
Inhibition of recombinant Plasmodium falciparum MIF expressed in Escherichia coli BL21 (DE3) assessed as ketonization of enol form of 4-HPP substrate...

J Med Chem 55: 10148-59 (2012)


Article DOI: 10.1021/jm301269s
BindingDB Entry DOI: 10.7270/Q2FJ2HX7
More data for this
Ligand-Target Pair
Macrophage migration inhibitory factor


(Homo sapiens (Human))		BDBM50167988
PNG
(CHEMBL3798703)
Show SMILES COC(=O)[C@H]1CC(=NO1)c1ccc(O)cc1 |r,c:6|
Show InChI InChI=1S/C11H11NO4/c1-15-11(14)10-6-9(12-16-10)7-2-4-8(13)5-3-7/h2-5,10,13H,6H2,1H3/t10-/m1/s1
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 3.01E+4n/an/an/an/an/an/an/an/a



Yale University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human MIF tautomerase activity expressed in Escherichia coli assessed as decrease in formation of borate complex of enol pr...

ACS Med Chem Lett 8: 1287-1291 (2017)


Article DOI: 10.1021/acsmedchemlett.7b00384
BindingDB Entry DOI: 10.7270/Q2GB26JT
More data for this
Ligand-Target Pair
Macrophage migration inhibitory factor


(Plasmodium falciparum)		BDBM50399067
PNG
(CHEMBL2178832)
Show SMILES Oc1cccc(Oc2ccnc(c2)N2CCOCC2)c1
Show InChI InChI=1S/C15H16N2O3/c18-12-2-1-3-13(10-12)20-14-4-5-16-15(11-14)17-6-8-19-9-7-17/h1-5,10-11,18H,6-9H2
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 4.34E+4n/an/an/an/an/an/an/an/a



Yale University

Curated by ChEMBL


Assay Description
Inhibition of recombinant Plasmodium falciparum MIF expressed in Escherichia coli BL21 (DE3) assessed as ketonization of enol form of 4-HPP substrate...

J Med Chem 55: 10148-59 (2012)


Article DOI: 10.1021/jm301269s
BindingDB Entry DOI: 10.7270/Q2FJ2HX7
More data for this
Ligand-Target Pair
Macrophage migration inhibitory factor


(Plasmodium falciparum)		BDBM50399063
PNG
(CHEMBL2178841)
Show SMILES COc1cccc(Oc2ccc(nc2)-c2cccc(OC)c2)c1
Show InChI InChI=1S/C19H17NO3/c1-21-15-6-3-5-14(11-15)19-10-9-18(13-20-19)23-17-8-4-7-16(12-17)22-2/h3-13H,1-2H3
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 5.72E+4n/an/an/an/an/an/an/an/a



Yale University

Curated by ChEMBL


Assay Description
Inhibition of recombinant Plasmodium falciparum MIF expressed in Escherichia coli BL21 (DE3) assessed as ketonization of enol form of 4-HPP substrate...

J Med Chem 55: 10148-59 (2012)


Article DOI: 10.1021/jm301269s
BindingDB Entry DOI: 10.7270/Q2FJ2HX7
More data for this
Ligand-Target Pair
Macrophage migration inhibitory factor


(Plasmodium falciparum)		BDBM50399064
PNG
(CHEMBL2178838)
Show SMILES Oc1ccc(cc1)-c1ccc(Oc2cccc(O)c2)cn1
Show InChI InChI=1S/C17H13NO3/c19-13-6-4-12(5-7-13)17-9-8-16(11-18-17)21-15-3-1-2-14(20)10-15/h1-11,19-20H
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 6.76E+4n/an/an/an/an/an/an/an/a



Yale University

Curated by ChEMBL


Assay Description
Inhibition of recombinant Plasmodium falciparum MIF expressed in Escherichia coli BL21 (DE3) assessed as ketonization of enol form of 4-HPP substrate...

J Med Chem 55: 10148-59 (2012)


Article DOI: 10.1021/jm301269s
BindingDB Entry DOI: 10.7270/Q2FJ2HX7
More data for this
Ligand-Target Pair
Macrophage migration inhibitory factor


(Plasmodium falciparum)		BDBM50399052
PNG
(CHEMBL2178853)
Show SMILES Cc1cc(Oc2ccc(O)cc2)nc(n1)-c1ccccc1
Show InChI InChI=1S/C17H14N2O2/c1-12-11-16(21-15-9-7-14(20)8-10-15)19-17(18-12)13-5-3-2-4-6-13/h2-11,20H,1H3
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 9.33E+4n/an/an/an/an/an/an/an/a



Yale University

Curated by ChEMBL


Assay Description
Inhibition of recombinant Plasmodium falciparum MIF expressed in Escherichia coli BL21 (DE3) assessed as ketonization of enol form of 4-HPP substrate...

J Med Chem 55: 10148-59 (2012)


Article DOI: 10.1021/jm301269s
BindingDB Entry DOI: 10.7270/Q2FJ2HX7
More data for this
Ligand-Target Pair
Macrophage migration inhibitory factor


(Plasmodium falciparum)		BDBM61233
PNG
(4-[(3,4-diketo-1-naphthyl)amino]benzenesulfonamide...)
Show SMILES NS(=O)(=O)c1ccc(NC2=CC(=O)C(=O)c3ccccc23)cc1 |t:9|
Show InChI InChI=1S/C16H12N2O4S/c17-23(21,22)11-7-5-10(6-8-11)18-14-9-15(19)16(20)13-4-2-1-3-12(13)14/h1-9,18H,(H2,17,21,22)
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 9.90E+4n/an/an/an/an/an/an/an/a



Yale University

Curated by ChEMBL


Assay Description
Inhibition of recombinant Plasmodium falciparum MIF expressed in Escherichia coli BL21 (DE3) assessed as ketonization of enol form of 4-HPP substrate...

J Med Chem 55: 10148-59 (2012)


Article DOI: 10.1021/jm301269s
BindingDB Entry DOI: 10.7270/Q2FJ2HX7
More data for this
Ligand-Target Pair
Macrophage migration inhibitory factor


(Homo sapiens (Human))		BDBM50399047
PNG
(CHEMBL2178856)
Show SMILES Cc1cc(Oc2cccc(O)c2)cc(n1)-c1ccccc1
Show InChI InChI=1S/C18H15NO2/c1-13-10-17(21-16-9-5-8-15(20)11-16)12-18(19-13)14-6-3-2-4-7-14/h2-12,20H,1H3
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 1.01E+5n/an/an/an/an/an/an/an/a



Yale University

Curated by ChEMBL


Assay Description
Inhibition of human MIF

J Med Chem 55: 10148-59 (2012)


Article DOI: 10.1021/jm301269s
BindingDB Entry DOI: 10.7270/Q2FJ2HX7
More data for this
Ligand-Target Pair
Macrophage migration inhibitory factor


(Plasmodium falciparum)		BDBM50399061
PNG
(CHEMBL2178844)
Show SMILES COc1cc(OC)cc(Oc2ccnc(c2)N2CCOCC2)c1
Show InChI InChI=1S/C17H20N2O4/c1-20-14-9-15(21-2)11-16(10-14)23-13-3-4-18-17(12-13)19-5-7-22-8-6-19/h3-4,9-12H,5-8H2,1-2H3
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 1.22E+5n/an/an/an/an/an/an/an/a



Yale University

Curated by ChEMBL


Assay Description
Inhibition of recombinant Plasmodium falciparum MIF expressed in Escherichia coli BL21 (DE3) assessed as ketonization of enol form of 4-HPP substrate...

J Med Chem 55: 10148-59 (2012)


Article DOI: 10.1021/jm301269s
BindingDB Entry DOI: 10.7270/Q2FJ2HX7
More data for this
Ligand-Target Pair
Macrophage migration inhibitory factor


(Plasmodium falciparum)		BDBM50399068
PNG
(CHEMBL2178831)
Show SMILES COc1ccc(cc1)-c1nnc2ccc(Oc3cccc(O)c3)nn12
Show InChI InChI=1S/C18H14N4O3/c1-24-14-7-5-12(6-8-14)18-20-19-16-9-10-17(21-22(16)18)25-15-4-2-3-13(23)11-15/h2-11,23H,1H3
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 1.22E+5n/an/an/an/an/an/an/an/a



Yale University

Curated by ChEMBL


Assay Description
Inhibition of recombinant Plasmodium falciparum MIF expressed in Escherichia coli BL21 (DE3) assessed as ketonization of enol form of 4-HPP substrate...

J Med Chem 55: 10148-59 (2012)


Article DOI: 10.1021/jm301269s
BindingDB Entry DOI: 10.7270/Q2FJ2HX7
More data for this
Ligand-Target Pair
Macrophage migration inhibitory factor


(Homo sapiens (Human))		BDBM50399046
PNG
(CHEMBL2178862)
Show SMILES COc1ccc(cc1)-c1cc(Oc2cc(C)cc(OC)c2)cc(C)n1
Show InChI InChI=1S/C21H21NO3/c1-14-9-18(24-4)12-19(10-14)25-20-11-15(2)22-21(13-20)16-5-7-17(23-3)8-6-16/h5-13H,1-4H3
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 2.70E+5n/an/an/an/an/an/an/an/a



Yale University

Curated by ChEMBL


Assay Description
Inhibition of human MIF

J Med Chem 55: 10148-59 (2012)


Article DOI: 10.1021/jm301269s
BindingDB Entry DOI: 10.7270/Q2FJ2HX7
More data for this
Ligand-Target Pair
Reverse transcriptase


(Human immunodeficiency virus 1)		BDBM50490935
PNG
(CHEMBL2348625 | d4TTP-4PEG-TMC)
Show SMILES Cc1cc(cc(C)c1Oc1ccnc(Nc2ccc(cc2)C#N)n1)C#CCOCCOCCOCCOCCOCC#Cc1cn([C@@H]2O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)C=C2)c(=O)[nH]c1=O |r,c:66|
Show InChI InChI=1S/C42H47N6O19P3/c1-30-25-33(26-31(2)39(30)65-37-13-14-44-41(46-37)45-35-9-7-32(27-43)8-10-35)5-3-15-58-17-19-60-21-23-62-24-22-61-20-18-59-16-4-6-34-28-48(42(50)47-40(34)49)38-12-11-36(64-38)29-63-69(54,55)67-70(56,57)66-68(51,52)53/h7-14,25-26,28,36,38H,15-24,29H2,1-2H3,(H,54,55)(H,56,57)(H,44,45,46)(H,47,49,50)(H2,51,52,53)/t36-,38+/m0/s1
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n/an/a 3n/an/an/an/an/an/a



Yale University

Curated by ChEMBL


Assay Description
Competitive inhibition of C-Terminal histidine-tagged wild type heterodimeric HIV-1 reverse transcriptase p66/p51 assessed as inhibition of dTTP inco...

J Med Chem 56: 3959-68 (2013)


Article DOI: 10.1021/jm400160s
BindingDB Entry DOI: 10.7270/Q26Q2154
More data for this
Ligand-Target Pair
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