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Compile Data Set for Download or QSAR

Marvin 2D Structure

Wt: 275.3
BDBM152215
Wt: 202.2
BDBM152260
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Wt: 170.2
BDBM152261
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Wt: 236.2
BDBM152263
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Wt: 218.2
BDBM152264
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Wt: 185.2
BDBM152262
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Wt: 248.3
BDBM152265
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Wt: 239.3
BDBM152267
Wt: 306.3
BDBM152268
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Wt: 252.7
BDBM152270
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Wt: 249.3
BDBM152223
Wt: 303.4
BDBM152225
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Wt: 260.3
BDBM152271
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Wt: 317.4
BDBM152273
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Wt: 262.3
BDBM50304511
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Displayed 1 to 15 (of 75 total )  |  Next  |  Last  >>

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 22 hits in this display   
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
Histamine receptor (H4)


(Homo sapiens (human))
BDBM50304511
PNG
(6-ethyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyr...)
Show SMILES CCc1cc2c(ncnc2s1)N1CCN(C)CC1
Show InChI InChI=1S/C13H18N4S/c1-3-10-8-11-12(14-9-15-13(11)18-10)17-6-4-16(2)5-7-17/h8-9H,3-7H2,1-2H3
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Article
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6.60E+3n/an/an/an/an/an/an/an/a



Johann Wolfgang Goethe-University

Curated by ChEMBL


Assay Description
Displacement of [3H]histamine from human histamine H4 receptor expressed in Sf9 cells co-expressing Galphai2 and Gbeta1gamma2


Bioorg Med Chem 17: 7186-96 (2009)


Article DOI: 10.1016/j.bmc.2009.08.059
BindingDB Entry DOI: 10.7270/Q2416X4F
More data for this
Ligand-Target Pair
Menin


(Homo sapiens (Human))
BDBM152225
PNG
(US8993552, 31)
Show SMILES C1CN(CCN1c1nccs1)c1ncnc2sccc12
Show InChI InChI=1S/C13H13N5S2/c1-7-19-12-10(1)11(15-9-16-12)17-3-5-18(6-4-17)13-14-2-8-20-13/h1-2,7-9H,3-6H2
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n/an/a 2.95E+4n/an/an/an/an/an/a



The Regents of The University of Michigan; University of Virginia Patent Foundation

US Patent


Assay Description
Assays effective in monitoring the inhibition of the MLL binding to menin were developed during experiments performed during the development of embod...


US Patent US8993552 (2015)


BindingDB Entry DOI: 10.7270/Q2V123HF
More data for this
Ligand-Target Pair
Menin


(Homo sapiens (Human))
BDBM152265
PNG
(US8993552, 6G10_3 Compound 47)
Show SMILES COc1ccc(cc1)-c1csc(CC(N)=O)n1
Show InChI InChI=1S/C12H12N2O2S/c1-16-9-4-2-8(3-5-9)10-7-17-12(14-10)6-11(13)15/h2-5,7H,6H2,1H3,(H2,13,15)
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n/an/a 3.30E+4n/an/an/an/an/an/a



The Regents of The University of Michigan; University of Virginia Patent Foundation

US Patent


Assay Description
One potential limitation of the above FP assay is the risk of selection of compounds that may interfere with the FP assays and produce so called fals...


US Patent US8993552 (2015)


BindingDB Entry DOI: 10.7270/Q2V123HF
More data for this
Ligand-Target Pair
Menin


(Homo sapiens (Human))
BDBM152261
PNG
(US8993552, 4H8 Compound 42)
Show SMILES Nc1cccc(c1)-c1cccnc1
Show InChI InChI=1S/C11H10N2/c12-11-5-1-3-9(7-11)10-4-2-6-13-8-10/h1-8H,12H2
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n/an/a 5.00E+4n/an/an/an/an/an/a



The Regents of The University of Michigan; University of Virginia Patent Foundation

US Patent


Assay Description
Assays effective in monitoring the inhibition of the MLL binding to menin were developed during experiments performed during the development of embod...


US Patent US8993552 (2015)


BindingDB Entry DOI: 10.7270/Q2V123HF
More data for this
Ligand-Target Pair
Menin


(Homo sapiens (Human))
BDBM152265
PNG
(US8993552, 6G10_3 Compound 47)
Show SMILES COc1ccc(cc1)-c1csc(CC(N)=O)n1
Show InChI InChI=1S/C12H12N2O2S/c1-16-9-4-2-8(3-5-9)10-7-17-12(14-10)6-11(13)15/h2-5,7H,6H2,1H3,(H2,13,15)
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n/an/a 6.70E+4n/an/an/an/an/an/a



The Regents of The University of Michigan; University of Virginia Patent Foundation

US Patent


Assay Description
Assays effective in monitoring the inhibition of the MLL binding to menin were developed during experiments performed during the development of embod...


US Patent US8993552 (2015)


BindingDB Entry DOI: 10.7270/Q2V123HF
More data for this
Ligand-Target Pair
Menin


(Homo sapiens (Human))
BDBM152268
PNG
(US8993552, 6G10_8 Compound 52)
Show SMILES Fc1ccc(cc1)-c1csc(CC(=O)N2CCOCC2)n1
Show InChI InChI=1S/C15H15FN2O2S/c16-12-3-1-11(2-4-12)13-10-21-14(17-13)9-15(19)18-5-7-20-8-6-18/h1-4,10H,5-9H2
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n/an/a 1.07E+5n/an/an/an/an/an/a



The Regents of The University of Michigan; University of Virginia Patent Foundation

US Patent


Assay Description
Assays effective in monitoring the inhibition of the MLL binding to menin were developed during experiments performed during the development of embod...


US Patent US8993552 (2015)


BindingDB Entry DOI: 10.7270/Q2V123HF
More data for this
Ligand-Target Pair
Menin


(Homo sapiens (Human))
BDBM152270
PNG
(US8993552, 6G10_10 Compound 54)
Show SMILES NC(=O)Cc1nc(cs1)-c1cccc(Cl)c1
Show InChI InChI=1S/C11H9ClN2OS/c12-8-3-1-2-7(4-8)9-6-16-11(14-9)5-10(13)15/h1-4,6H,5H2,(H2,13,15)
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n/an/a 1.37E+5n/an/an/an/an/an/a



The Regents of The University of Michigan; University of Virginia Patent Foundation

US Patent


Assay Description
Assays effective in monitoring the inhibition of the MLL binding to menin were developed during experiments performed during the development of embod...


US Patent US8993552 (2015)


BindingDB Entry DOI: 10.7270/Q2V123HF
More data for this
Ligand-Target Pair
Menin


(Homo sapiens (Human))
BDBM50304511
PNG
(6-ethyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyr...)
Show SMILES CCc1cc2c(ncnc2s1)N1CCN(C)CC1
Show InChI InChI=1S/C13H18N4S/c1-3-10-8-11-12(14-9-15-13(11)18-10)17-6-4-16(2)5-7-17/h8-9H,3-7H2,1-2H3
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n/an/a 1.70E+5n/an/an/an/an/an/a



The Regents of The University of Michigan; University of Virginia Patent Foundation

US Patent


Assay Description
Assays effective in monitoring the inhibition of the MLL binding to menin were developed during experiments performed during the development of embod...


US Patent US8993552 (2015)


BindingDB Entry DOI: 10.7270/Q2V123HF
More data for this
Ligand-Target Pair
Menin


(Homo sapiens (Human))
BDBM152263
PNG
(US8993552, 6G10 Compound 43)
Show SMILES NC(=O)Cc1nc(cs1)-c1ccc(F)cc1
Show InChI InChI=1S/C11H9FN2OS/c12-8-3-1-7(2-4-8)9-6-16-11(14-9)5-10(13)15/h1-4,6H,5H2,(H2,13,15)
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n/an/a 2.00E+5n/an/an/an/an/an/a



The Regents of The University of Michigan; University of Virginia Patent Foundation

US Patent


Assay Description
One potential limitation of the above FP assay is the risk of selection of compounds that may interfere with the FP assays and produce so called fals...


US Patent US8993552 (2015)


BindingDB Entry DOI: 10.7270/Q2V123HF
More data for this
Ligand-Target Pair
Menin


(Homo sapiens (Human))
BDBM152263
PNG
(US8993552, 6G10 Compound 43)
Show SMILES NC(=O)Cc1nc(cs1)-c1ccc(F)cc1
Show InChI InChI=1S/C11H9FN2OS/c12-8-3-1-7(2-4-8)9-6-16-11(14-9)5-10(13)15/h1-4,6H,5H2,(H2,13,15)
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n/an/a 2.30E+5n/an/an/an/an/an/a



The Regents of The University of Michigan; University of Virginia Patent Foundation

US Patent


Assay Description
Assays effective in monitoring the inhibition of the MLL binding to menin were developed during experiments performed during the development of embod...


US Patent US8993552 (2015)


BindingDB Entry DOI: 10.7270/Q2V123HF
More data for this
Ligand-Target Pair
Menin


(Homo sapiens (Human))
BDBM152223
PNG
(US8993552, 27)
Show SMILES [H][N]1(C)CCCN(CC1)c1ncnc2sccc12
Show InChI InChI=1S/C12H17N4S/c1-15-4-2-5-16(7-6-15)11-10-3-8-17-12(10)14-9-13-11/h3,8-9,15H,2,4-7H2,1H3
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n/an/a 3.50E+5n/an/an/an/an/an/a



The Regents of The University of Michigan; University of Virginia Patent Foundation

US Patent


Assay Description
Assays effective in monitoring the inhibition of the MLL binding to menin were developed during experiments performed during the development of embod...


US Patent US8993552 (2015)


BindingDB Entry DOI: 10.7270/Q2V123HF
More data for this
Ligand-Target Pair
Menin


(Homo sapiens (Human))
BDBM152260
PNG
(US8993552, 1F4 Compound 44)
Show SMILES Cc1nn(nc1C(N)=O)-c1ccccc1
Show InChI InChI=1S/C10H10N4O/c1-7-9(10(11)15)13-14(12-7)8-5-3-2-4-6-8/h2-6H,1H3,(H2,11,15)
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n/an/a 3.80E+5n/an/an/an/an/an/a



The Regents of The University of Michigan; University of Virginia Patent Foundation

US Patent


Assay Description
Assays effective in monitoring the inhibition of the MLL binding to menin were developed during experiments performed during the development of embod...


US Patent US8993552 (2015)


BindingDB Entry DOI: 10.7270/Q2V123HF
More data for this
Ligand-Target Pair
Menin


(Homo sapiens (Human))
BDBM152262
PNG
(US8993552, 4A6 Compound 45)
Show SMILES OCc1ccc(cc1)-c1ccncc1
Show InChI InChI=1S/C12H11NO/c14-9-10-1-3-11(4-2-10)12-5-7-13-8-6-12/h1-8,14H,9H2
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n/an/a 5.10E+5n/an/an/an/an/an/a



The Regents of The University of Michigan; University of Virginia Patent Foundation

US Patent


Assay Description
Assays effective in monitoring the inhibition of the MLL binding to menin were developed during experiments performed during the development of embod...


US Patent US8993552 (2015)


BindingDB Entry DOI: 10.7270/Q2V123HF
More data for this
Ligand-Target Pair
Menin


(Homo sapiens (Human))
BDBM152215
PNG
(US8993552, 9)
Show SMILES [H][N]1([H])CCN(CC1)c1ncnc2sc3CCCCc3c12
Show InChI InChI=1S/C14H19N4S/c1-2-4-11-10(3-1)12-13(16-9-17-14(12)19-11)18-7-5-15-6-8-18/h9H,1-8,15H2
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n/an/a 5.40E+5n/an/an/an/an/an/a



The Regents of The University of Michigan; University of Virginia Patent Foundation

US Patent


Assay Description
Assays effective in monitoring the inhibition of the MLL binding to menin were developed during experiments performed during the development of embod...


US Patent US8993552 (2015)


BindingDB Entry DOI: 10.7270/Q2V123HF
More data for this
Ligand-Target Pair
Menin


(Homo sapiens (Human))
BDBM152273
PNG
(US8993552, 6G10_15 Compound 59)
Show SMILES CCCC(=O)Nc1ccc(cc1)-c1nc(CC(N)=O)sc1C
Show InChI InChI=1S/C16H19N3O2S/c1-3-4-14(21)18-12-7-5-11(6-8-12)16-10(2)22-15(19-16)9-13(17)20/h5-8H,3-4,9H2,1-2H3,(H2,17,20)(H,18,21)
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n/an/a 8.30E+5n/an/an/an/an/an/a



The Regents of The University of Michigan; University of Virginia Patent Foundation

US Patent


Assay Description
Assays effective in monitoring the inhibition of the MLL binding to menin were developed during experiments performed during the development of embod...


US Patent US8993552 (2015)


BindingDB Entry DOI: 10.7270/Q2V123HF
More data for this
Ligand-Target Pair
Menin


(Homo sapiens (Human))
BDBM152271
PNG
(US8993552, 6G10_13 Compound 57)
Show SMILES Cc1cc(C)c(cc1C)-c1csc(CC(N)=O)n1
Show InChI InChI=1S/C14H16N2OS/c1-8-4-10(3)11(5-9(8)2)12-7-18-14(16-12)6-13(15)17/h4-5,7H,6H2,1-3H3,(H2,15,17)
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n/an/a 1.20E+6n/an/an/an/an/an/a



The Regents of The University of Michigan; University of Virginia Patent Foundation

US Patent


Assay Description
Assays effective in monitoring the inhibition of the MLL binding to menin were developed during experiments performed during the development of embod...


US Patent US8993552 (2015)


BindingDB Entry DOI: 10.7270/Q2V123HF
More data for this
Ligand-Target Pair
Menin


(Homo sapiens (Human))
BDBM152267
PNG
(US8993552, 6G10_7 Compound 51)
Show SMILES COC(=O)Cc1nc(cs1)C1CCCCC1
Show InChI InChI=1S/C12H17NO2S/c1-15-12(14)7-11-13-10(8-16-11)9-5-3-2-4-6-9/h8-9H,2-7H2,1H3
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n/an/a 1.90E+6n/an/an/an/an/an/a



The Regents of The University of Michigan; University of Virginia Patent Foundation

US Patent


Assay Description
Assays effective in monitoring the inhibition of the MLL binding to menin were developed during experiments performed during the development of embod...


US Patent US8993552 (2015)


BindingDB Entry DOI: 10.7270/Q2V123HF
More data for this
Ligand-Target Pair
Menin


(Homo sapiens (Human))
BDBM152264
PNG
(US8993552, 6G10_1 Compound 46)
Show SMILES NC(=O)Cc1nc(cs1)-c1ccccc1
Show InChI InChI=1S/C11H10N2OS/c12-10(14)6-11-13-9(7-15-11)8-4-2-1-3-5-8/h1-5,7H,6H2,(H2,12,14)
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n/an/a 2.00E+6n/an/an/an/an/an/a



The Regents of The University of Michigan; University of Virginia Patent Foundation

US Patent


Assay Description
Assays effective in monitoring the inhibition of the MLL binding to menin were developed during experiments performed during the development of embod...


US Patent US8993552 (2015)


BindingDB Entry DOI: 10.7270/Q2V123HF
More data for this
Ligand-Target Pair
Histone acetyltransferase KAT2A/KAT2B


(Homo sapiens)
BDBM152260
PNG
(US8993552, 1F4 Compound 44)
Show SMILES Cc1nn(nc1C(N)=O)-c1ccccc1
Show InChI InChI=1S/C10H10N4O/c1-7-9(10(11)15)13-14(12-7)8-5-3-2-4-6-8/h2-6H,1H3,(H2,11,15)
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n/an/an/a 1.08E+6n/an/an/an/an/a



University of Dundee

Curated by ChEMBL


Assay Description
Binding affinity to human His6-tagged PCAF expressed in Escherichia coli BL21(DE3)-R3 using 3% DMSO by SPR assay


ACS Med Chem Lett 7: 1213-1218 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00154
BindingDB Entry DOI: 10.7270/Q2VM4F7M
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Histone acetyltransferase KAT2A/KAT2B


(Homo sapiens)
BDBM152260
PNG
(US8993552, 1F4 Compound 44)
Show SMILES Cc1nn(nc1C(N)=O)-c1ccccc1
Show InChI InChI=1S/C10H10N4O/c1-7-9(10(11)15)13-14(12-7)8-5-3-2-4-6-8/h2-6H,1H3,(H2,11,15)
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n/an/an/a 2.50E+5n/an/an/an/an/a



University of Dundee

Curated by ChEMBL


Assay Description
Binding affinity to human His6-tagged PCAF expressed in Escherichia coli BL21(DE3)-R3 using methanol by SPR assay


ACS Med Chem Lett 7: 1213-1218 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00154
BindingDB Entry DOI: 10.7270/Q2VM4F7M
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Histone acetyltransferase KAT2A/KAT2B


(Homo sapiens)
BDBM152260
PNG
(US8993552, 1F4 Compound 44)
Show SMILES Cc1nn(nc1C(N)=O)-c1ccccc1
Show InChI InChI=1S/C10H10N4O/c1-7-9(10(11)15)13-14(12-7)8-5-3-2-4-6-8/h2-6H,1H3,(H2,11,15)
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n/an/an/a 6.60E+5n/an/an/an/an/a



University of Dundee

Curated by ChEMBL


Assay Description
Binding affinity to human His6-tagged PCAF expressed in Escherichia coli BL21(DE3)-R3 using 1% DMSO by SPR assay


ACS Med Chem Lett 7: 1213-1218 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00154
BindingDB Entry DOI: 10.7270/Q2VM4F7M
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Histone acetyltransferase KAT2A/KAT2B


(Homo sapiens)
BDBM152260
PNG
(US8993552, 1F4 Compound 44)
Show SMILES Cc1nn(nc1C(N)=O)-c1ccccc1
Show InChI InChI=1S/C10H10N4O/c1-7-9(10(11)15)13-14(12-7)8-5-3-2-4-6-8/h2-6H,1H3,(H2,11,15)
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n/an/an/a 3.60E+5n/an/an/an/an/a



University of Dundee

Curated by ChEMBL


Assay Description
Binding affinity to human His6-tagged PCAF expressed in Escherichia coli BL21(DE3)-R3 using 0.5% DMSO by SPR assay


ACS Med Chem Lett 7: 1213-1218 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00154
BindingDB Entry DOI: 10.7270/Q2VM4F7M
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)