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Compile Data Set for Download or QSAR

Found 199 hits with Last Name = 'tekwani' and Initial = 'bl'   
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
Amine oxidase [flavin-containing] A


(Homo sapiens (Human))
BDBM50250840
PNG
(5-(6-Bromo-1H-indol-3-ylmethylene)-2-imino-1,3-dim...)
Show SMILES CN1C(=N)N(C)\C(=C\c2c[nH]c3cc(Br)ccc23)C1=O
Show InChI InChI=1S/C14H13BrN4O/c1-18-12(13(20)19(2)14(18)16)5-8-7-17-11-6-9(15)3-4-10(8)11/h3-7,16-17H,1-2H3/b12-5+,16-14?
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n/an/a 5.60n/an/an/an/an/an/a



University of Mississippi

Curated by ChEMBL


Assay Description
Inhibition of human recombinant MAO-A using kynuramine as substrate preincubated with compound for 15 mins measured after 20 mins by fluorometric ana...


Bioorg Med Chem Lett 22: 4926-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.06.058
BindingDB Entry DOI: 10.7270/Q21Z45GF
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Homo sapiens (Human))
BDBM15581
PNG
(CHEMBL8706 | CLG | CLORGILINE | Clorgyline | N-[3-...)
Show SMILES CN(CCCOc1ccc(Cl)cc1Cl)CC#C
Show InChI InChI=1S/C13H15Cl2NO/c1-3-7-16(2)8-4-9-17-13-6-5-11(14)10-12(13)15/h1,5-6,10H,4,7-9H2,2H3
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n/an/a 6.70n/an/an/an/an/an/a



University of Mississippi

Curated by ChEMBL


Assay Description
Inhibition of human recombinant MAO-A using kynuramine as substrate preincubated with compound for 15 mins measured after 20 mins by fluorometric ana...


Bioorg Med Chem Lett 22: 4926-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.06.058
BindingDB Entry DOI: 10.7270/Q21Z45GF
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Histone deacetylase 8


(Homo sapiens (Human))
BDBM50397360
PNG
(CHEMBL2170177 | US10188756, Compound CN110)
Show SMILES COc1ccc(Cn2ccc3ccc(cc23)C(=O)NO)cc1
Show InChI InChI=1S/C17H16N2O3/c1-22-15-6-2-12(3-7-15)11-19-9-8-13-4-5-14(10-16(13)19)17(20)18-21/h2-10,21H,11H2,1H3,(H,18,20)
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n/an/a 10n/an/an/an/an/an/a



Georgia Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of HDAC8 (unknown origin) after 15 mins by fluorescence assay


Bioorg Med Chem Lett 24: 4826-30 (2014)


Article DOI: 10.1016/j.bmcl.2014.08.060
BindingDB Entry DOI: 10.7270/Q2HX1F7G
More data for this
Ligand-Target Pair
Histone Deacetylase (pfHDAC-1)


(Plasmodium falciparum (isolate 3D7))
BDBM50324111
PNG
(CHEMBL1214760)
Show SMILES CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)Cc2ccc(cc2)-c2cn(CCCCCCC(=O)NO)nn2)[C@@](C)(C[C@@H](C)C2=NCCN3[C@H]([C@H]2C)[C@]1(C)OC3=O)OC |r,t:54|
Show InChI InChI=1S/C48H73N7O11/c1-11-37-48(8)42-30(4)39(49-21-23-55(42)46(60)66-48)28(2)25-47(7,62-10)43(31(5)40(57)32(6)44(59)64-37)65-45-41(58)36(24-29(3)63-45)53(9)26-33-17-19-34(20-18-33)35-27-54(52-50-35)22-15-13-12-14-16-38(56)51-61/h17-20,27-32,36-37,41-43,45,58,61H,11-16,21-26H2,1-10H3,(H,51,56)/t28-,29-,30+,31+,32-,36+,37-,41-,42-,43-,45+,47-,48-/m1/s1
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n/an/a 10n/an/an/an/an/an/a



Georgia Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum HDAC1


J Med Chem 53: 6100-11 (2010)


Article DOI: 10.1021/jm100507q
BindingDB Entry DOI: 10.7270/Q29Z954B
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50380399
PNG
(CHEMBL2018302 | Tubastatin A | US8748451, 6 | US92...)
Show SMILES CN1CCc2c(C1)c1ccccc1n2Cc1ccc(cc1)C(=O)NO
Show InChI InChI=1S/C20H21N3O2/c1-22-11-10-19-17(13-22)16-4-2-3-5-18(16)23(19)12-14-6-8-15(9-7-14)20(24)21-25/h2-9,25H,10-13H2,1H3,(H,21,24)
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n/an/a 15n/an/an/an/an/an/a



Georgia Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of HDAC6 (unknown origin)


Bioorg Med Chem Lett 24: 4826-30 (2014)


Article DOI: 10.1016/j.bmcl.2014.08.060
BindingDB Entry DOI: 10.7270/Q2HX1F7G
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Homo sapiens (Human))
BDBM50388006
PNG
(CHEMBL2058428)
Show SMILES C\N=C1/N(C)C(=O)\C(=C/c2c[nH]c3cc(Br)ccc23)N1C
Show InChI InChI=1S/C15H15BrN4O/c1-17-15-19(2)13(14(21)20(15)3)6-9-8-18-12-7-10(16)4-5-11(9)12/h4-8,18H,1-3H3/b13-6+,17-15-
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n/an/a 18n/an/an/an/an/an/a



University of Mississippi

Curated by ChEMBL


Assay Description
Inhibition of human recombinant MAO-A using kynuramine as substrate preincubated with compound for 15 mins measured after 20 mins by fluorometric ana...


Bioorg Med Chem Lett 22: 4926-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.06.058
BindingDB Entry DOI: 10.7270/Q21Z45GF
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Homo sapiens (Human))
BDBM50387980
PNG
(CHEMBL2058417)
Show SMILES C\N=C1/NC(=O)\C(=C/c2c[nH]c3cc(Br)ccc23)N1C
Show InChI InChI=1S/C14H13BrN4O/c1-16-14-18-13(20)12(19(14)2)5-8-7-17-11-6-9(15)3-4-10(8)11/h3-7,17H,1-2H3,(H,16,18,20)/b12-5+
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n/an/a 29n/an/an/an/an/an/a



University of Mississippi

Curated by ChEMBL


Assay Description
Inhibition of human recombinant MAO-A using kynuramine as substrate preincubated with compound for 15 mins measured after 20 mins by fluorometric ana...


Bioorg Med Chem Lett 22: 4926-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.06.058
BindingDB Entry DOI: 10.7270/Q21Z45GF
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Homo sapiens (Human))
BDBM50321885
PNG
((E)-5-((1H-Indol-3yl)methylene)-2-imino-1,3-dimeth...)
Show SMILES CN1C(=N)N(C)\C(=C\c2c[nH]c3ccccc23)C1=O
Show InChI InChI=1S/C14H14N4O/c1-17-12(13(19)18(2)14(17)15)7-9-8-16-11-6-4-3-5-10(9)11/h3-8,15-16H,1-2H3/b12-7+,15-14?
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n/an/a 35n/an/an/an/an/an/a



University of Mississippi

Curated by ChEMBL


Assay Description
Inhibition of human recombinant MAO-A using kynuramine as substrate preincubated with compound for 15 mins measured after 20 mins by fluorometric ana...


Bioorg Med Chem Lett 22: 4926-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.06.058
BindingDB Entry DOI: 10.7270/Q21Z45GF
More data for this
Ligand-Target Pair
Histone Deacetylase (pfHDAC-1)


(Plasmodium falciparum (isolate 3D7))
BDBM50324110
PNG
(CHEMBL1214759)
Show SMILES CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)Cc2ccc(cc2)-c2cn(CCCCCC(=O)NO)nn2)[C@@](C)(C[C@@H](C)C2=NCCN3[C@H]([C@H]2C)[C@]1(C)OC3=O)OC |r,t:53|
Show InChI InChI=1S/C47H71N7O11/c1-11-36-47(8)41-29(4)38(48-20-22-54(41)45(59)65-47)27(2)24-46(7,61-10)42(30(5)39(56)31(6)43(58)63-36)64-44-40(57)35(23-28(3)62-44)52(9)25-32-16-18-33(19-17-32)34-26-53(51-49-34)21-14-12-13-15-37(55)50-60/h16-19,26-31,35-36,40-42,44,57,60H,11-15,20-25H2,1-10H3,(H,50,55)/t27-,28-,29+,30+,31-,35+,36-,40-,41-,42-,44+,46-,47-/m1/s1
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n/an/a 36n/an/an/an/an/an/a



Georgia Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum HDAC1


J Med Chem 53: 6100-11 (2010)


Article DOI: 10.1021/jm100507q
BindingDB Entry DOI: 10.7270/Q29Z954B
More data for this
Ligand-Target Pair
Histone Deacetylase (pfHDAC-1)


(Plasmodium falciparum (isolate 3D7))
BDBM50324114
PNG
(CHEMBL1214761)
Show SMILES CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)Cc2ccc(cc2)-c2cn(CCCCCCCC(=O)NO)nn2)[C@@](C)(C[C@@H](C)C2=NCCN3[C@H]([C@H]2C)[C@]1(C)OC3=O)OC |r,t:55|
Show InChI InChI=1S/C49H75N7O11/c1-11-38-49(8)43-31(4)40(50-22-24-56(43)47(61)67-49)29(2)26-48(7,63-10)44(32(5)41(58)33(6)45(60)65-38)66-46-42(59)37(25-30(3)64-46)54(9)27-34-18-20-35(21-19-34)36-28-55(53-51-36)23-16-14-12-13-15-17-39(57)52-62/h18-21,28-33,37-38,42-44,46,59,62H,11-17,22-27H2,1-10H3,(H,52,57)/t29-,30-,31+,32+,33-,37+,38-,42-,43-,44-,46+,48-,49-/m1/s1
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n/an/a 40n/an/an/an/an/an/a



Georgia Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum HDAC1


J Med Chem 53: 6100-11 (2010)


Article DOI: 10.1021/jm100507q
BindingDB Entry DOI: 10.7270/Q29Z954B
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM15579
PNG
(CHEMBL972 | DEPRENYL | L-Deprenyl | N-methyl-N-[(2...)
Show SMILES C[C@H](Cc1ccccc1)N(C)CC#C |r|
Show InChI InChI=1S/C13H17N/c1-4-10-14(3)12(2)11-13-8-6-5-7-9-13/h1,5-9,12H,10-11H2,2-3H3/t12-/m1/s1
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n/an/a 45n/an/an/an/an/an/a



University of Mississippi

Curated by ChEMBL


Assay Description
Inhibition of human recombinant MAO-B using kynuramine as substrate preincubated with compound for 15 mins measured after 20 mins by fluorometric ana...


Bioorg Med Chem Lett 22: 4926-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.06.058
BindingDB Entry DOI: 10.7270/Q21Z45GF
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Homo sapiens (Human))
BDBM50388014
PNG
(CHEMBL2058420)
Show SMILES CN1C(=N)N(C)\C(=C\c2c[nH]c3c(Br)cccc23)C1=O
Show InChI InChI=1S/C14H13BrN4O/c1-18-11(13(20)19(2)14(18)16)6-8-7-17-12-9(8)4-3-5-10(12)15/h3-7,16-17H,1-2H3/b11-6+,16-14?
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n/an/a 52n/an/an/an/an/an/a



University of Mississippi

Curated by ChEMBL


Assay Description
Inhibition of human recombinant MAO-A using kynuramine as substrate preincubated with compound for 15 mins measured after 20 mins by fluorometric ana...


Bioorg Med Chem Lett 22: 4926-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.06.058
BindingDB Entry DOI: 10.7270/Q21Z45GF
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Homo sapiens (Human))
BDBM50388007
PNG
(CHEMBL2058427)
Show SMILES C\N=C1/N(C)C(=O)\C(=C/c2c[nH]c3ccc(Br)cc23)N1C
Show InChI InChI=1S/C15H15BrN4O/c1-17-15-19(2)13(14(21)20(15)3)6-9-8-18-12-5-4-10(16)7-11(9)12/h4-8,18H,1-3H3/b13-6+,17-15-
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n/an/a 85n/an/an/an/an/an/a



University of Mississippi

Curated by ChEMBL


Assay Description
Inhibition of human recombinant MAO-A using kynuramine as substrate preincubated with compound for 15 mins measured after 20 mins by fluorometric ana...


Bioorg Med Chem Lett 22: 4926-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.06.058
BindingDB Entry DOI: 10.7270/Q21Z45GF
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM19149
PNG
(CHEMBL98 | N-hydroxy-N'-phenyloctanediamide | SAHA...)
Show SMILES ONC(=O)CCCCCCC(=O)Nc1ccccc1
Show InChI InChI=1S/C14H20N2O3/c17-13(15-12-8-4-3-5-9-12)10-6-1-2-7-11-14(18)16-19/h3-5,8-9,19H,1-2,6-7,10-11H2,(H,15,17)(H,16,18)
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n/an/a 85.5n/an/an/an/an/an/a



Georgia Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of HDAC6


J Med Chem 53: 6100-11 (2010)


Article DOI: 10.1021/jm100507q
BindingDB Entry DOI: 10.7270/Q29Z954B
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Homo sapiens (Human))
BDBM50388009
PNG
(METHYLAPLYSINOPSIN)
Show SMILES C\N=C1/N(C)C(=O)\C(=C/c2c[nH]c3ccccc23)N1C
Show InChI InChI=1S/C15H16N4O/c1-16-15-18(2)13(14(20)19(15)3)8-10-9-17-12-7-5-4-6-11(10)12/h4-9,17H,1-3H3/b13-8+,16-15-
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n/an/a 98n/an/an/an/an/an/a



University of Mississippi

Curated by ChEMBL


Assay Description
Inhibition of human recombinant MAO-A using kynuramine as substrate preincubated with compound for 15 mins measured after 20 mins by fluorometric ana...


Bioorg Med Chem Lett 22: 4926-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.06.058
BindingDB Entry DOI: 10.7270/Q21Z45GF
More data for this
Ligand-Target Pair
Histone Deacetylase (pfHDAC-1)


(Plasmodium falciparum (isolate 3D7))
BDBM19149
PNG
(CHEMBL98 | N-hydroxy-N'-phenyloctanediamide | SAHA...)
Show SMILES ONC(=O)CCCCCCC(=O)Nc1ccccc1
Show InChI InChI=1S/C14H20N2O3/c17-13(15-12-8-4-3-5-9-12)10-6-1-2-7-11-14(18)16-19/h3-5,8-9,19H,1-2,6-7,10-11H2,(H,15,17)(H,16,18)
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n/an/a 130n/an/an/an/an/an/a



Georgia Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum HDAC1


J Med Chem 53: 6100-11 (2010)


Article DOI: 10.1021/jm100507q
BindingDB Entry DOI: 10.7270/Q29Z954B
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM50364475
PNG
(CHEMBL1950704)
Show SMILES COc1cc(NC(C)CCCN)c2nccc(C)c2c1Oc1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C23H26F3N3O2/c1-14-10-12-28-21-18(29-15(2)5-4-11-27)13-19(30-3)22(20(14)21)31-17-8-6-16(7-9-17)23(24,25)26/h6-10,12-13,15,29H,4-5,11,27H2,1-3H3
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n/an/a 150n/an/an/an/an/an/a



University of Mississippi

Curated by ChEMBL


Assay Description
Inhibition of human recombinant MAOB assessed as conversion of kynuramine to 4-hydroxyquinoline preincubated for 15 mins by fluorimetric assay


Bioorg Med Chem Lett 22: 1701-4 (2012)


Article DOI: 10.1016/j.bmcl.2011.12.108
BindingDB Entry DOI: 10.7270/Q2KS6S12
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Homo sapiens (Human))
BDBM50387981
PNG
(CHEMBL2058429)
Show SMILES C\N=C1/N(C)C(=O)\C(=C/c2c[nH]c3c(Br)cccc23)N1C
Show InChI InChI=1S/C15H15BrN4O/c1-17-15-19(2)12(14(21)20(15)3)7-9-8-18-13-10(9)5-4-6-11(13)16/h4-8,18H,1-3H3/b12-7+,17-15-
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n/an/a 153n/an/an/an/an/an/a



University of Mississippi

Curated by ChEMBL


Assay Description
Inhibition of human recombinant MAO-A using kynuramine as substrate preincubated with compound for 15 mins measured after 20 mins by fluorometric ana...


Bioorg Med Chem Lett 22: 4926-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.06.058
BindingDB Entry DOI: 10.7270/Q21Z45GF
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Homo sapiens (Human))
BDBM50250839
PNG
(6-bromo-2'-de-N-methylaplysinopsin | CHEMBL2058413...)
Show SMILES CN1C(N)=NC(=Cc2c[nH]c3cc(Br)ccc23)C1=O |w:6.6,c:3|
Show InChI InChI=1S/C13H11BrN4O/c1-18-12(19)11(17-13(18)15)4-7-6-16-10-5-8(14)2-3-9(7)10/h2-6,16H,1H3,(H2,15,17)
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n/an/a 165n/an/an/an/an/an/a



University of Mississippi

Curated by ChEMBL


Assay Description
Inhibition of human recombinant MAO-A using kynuramine as substrate preincubated with compound for 15 mins measured after 20 mins by fluorometric ana...


Bioorg Med Chem Lett 22: 4926-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.06.058
BindingDB Entry DOI: 10.7270/Q21Z45GF
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM50388006
PNG
(CHEMBL2058428)
Show SMILES C\N=C1/N(C)C(=O)\C(=C/c2c[nH]c3cc(Br)ccc23)N1C
Show InChI InChI=1S/C15H15BrN4O/c1-17-15-19(2)13(14(21)20(15)3)6-9-8-18-12-7-10(16)4-5-11(9)12/h4-8,18H,1-3H3/b13-6+,17-15-
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n/an/a 207n/an/an/an/an/an/a



University of Mississippi

Curated by ChEMBL


Assay Description
Inhibition of human recombinant MAO-B using kynuramine as substrate preincubated with compound for 15 mins measured after 20 mins by fluorometric ana...


Bioorg Med Chem Lett 22: 4926-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.06.058
BindingDB Entry DOI: 10.7270/Q21Z45GF
More data for this
Ligand-Target Pair
Histone deacetylase 8


(Homo sapiens (Human))
BDBM50324111
PNG
(CHEMBL1214760)
Show SMILES CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)Cc2ccc(cc2)-c2cn(CCCCCCC(=O)NO)nn2)[C@@](C)(C[C@@H](C)C2=NCCN3[C@H]([C@H]2C)[C@]1(C)OC3=O)OC |r,t:54|
Show InChI InChI=1S/C48H73N7O11/c1-11-37-48(8)42-30(4)39(49-21-23-55(42)46(60)66-48)28(2)25-47(7,62-10)43(31(5)40(57)32(6)44(59)64-37)65-45-41(58)36(24-29(3)63-45)53(9)26-33-17-19-34(20-18-33)35-27-54(52-50-35)22-15-13-12-14-16-38(56)51-61/h17-20,27-32,36-37,41-43,45,58,61H,11-16,21-26H2,1-10H3,(H,51,56)/t28-,29-,30+,31+,32-,36+,37-,41-,42-,43-,45+,47-,48-/m1/s1
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n/an/a 210n/an/an/an/an/an/a



Georgia Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of HDAC8


J Med Chem 53: 6100-11 (2010)


Article DOI: 10.1021/jm100507q
BindingDB Entry DOI: 10.7270/Q29Z954B
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Homo sapiens (Human))
BDBM50388015
PNG
(CHEMBL1170237)
Show SMILES CN1C(=N)N(C)\C(=C\c2c[nH]c3ccc(Br)cc23)C1=O
Show InChI InChI=1S/C14H13BrN4O/c1-18-12(13(20)19(2)14(18)16)5-8-7-17-11-4-3-9(15)6-10(8)11/h3-7,16-17H,1-2H3/b12-5+,16-14?
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n/an/a 236n/an/an/an/an/an/a



University of Mississippi

Curated by ChEMBL


Assay Description
Inhibition of human recombinant MAO-A using kynuramine as substrate preincubated with compound for 15 mins measured after 20 mins by fluorometric ana...


Bioorg Med Chem Lett 22: 4926-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.06.058
BindingDB Entry DOI: 10.7270/Q21Z45GF
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Homo sapiens (Human))
BDBM50388018
PNG
(CHEMBL2058416)
Show SMILES C\N=C1/NC(=O)\C(=C/c2c[nH]c3ccc(Br)cc23)N1C
Show InChI InChI=1S/C14H13BrN4O/c1-16-14-18-13(20)12(19(14)2)5-8-7-17-11-4-3-9(15)6-10(8)11/h3-7,17H,1-2H3,(H,16,18,20)/b12-5+
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n/an/a 263n/an/an/an/an/an/a



University of Mississippi

Curated by ChEMBL


Assay Description
Inhibition of human recombinant MAO-A using kynuramine as substrate preincubated with compound for 15 mins measured after 20 mins by fluorometric ana...


Bioorg Med Chem Lett 22: 4926-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.06.058
BindingDB Entry DOI: 10.7270/Q21Z45GF
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Homo sapiens (Human))
BDBM50387995
PNG
(CHEMBL2058694)
Show SMILES Brc1cccc2[nH]cc(\C=C3/NC(=S)NC3=O)c12
Show InChI InChI=1S/C12H8BrN3OS/c13-7-2-1-3-8-10(7)6(5-14-8)4-9-11(17)16-12(18)15-9/h1-5,14H,(H2,15,16,17,18)/b9-4-
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n/an/a 267n/an/an/an/an/an/a



University of Mississippi

Curated by ChEMBL


Assay Description
Inhibition of human recombinant MAO-A using kynuramine as substrate preincubated with compound for 15 mins measured after 20 mins by fluorometric ana...


Bioorg Med Chem Lett 22: 4926-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.06.058
BindingDB Entry DOI: 10.7270/Q21Z45GF
More data for this
Ligand-Target Pair
Histone Deacetylase (pfHDAC-1)


(Plasmodium falciparum (isolate 3D7))
BDBM50324113
PNG
(CHEMBL1214762)
Show SMILES CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)Cc2ccc(cc2)-c2cn(CCCCCCCCC(=O)NO)nn2)[C@@](C)(C[C@@H](C)C2=NCCN3[C@H]([C@H]2C)[C@]1(C)OC3=O)OC |r,t:56|
Show InChI InChI=1S/C50H77N7O11/c1-11-39-50(8)44-32(4)41(51-23-25-57(44)48(62)68-50)30(2)27-49(7,64-10)45(33(5)42(59)34(6)46(61)66-39)67-47-43(60)38(26-31(3)65-47)55(9)28-35-19-21-36(22-20-35)37-29-56(54-52-37)24-17-15-13-12-14-16-18-40(58)53-63/h19-22,29-34,38-39,43-45,47,60,63H,11-18,23-28H2,1-10H3,(H,53,58)/t30-,31-,32+,33+,34-,38+,39-,43-,44-,45-,47+,49-,50-/m1/s1
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n/an/a 290n/an/an/an/an/an/a



Georgia Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum HDAC1


J Med Chem 53: 6100-11 (2010)


Article DOI: 10.1021/jm100507q
BindingDB Entry DOI: 10.7270/Q29Z954B
More data for this
Ligand-Target Pair
Histone Deacetylase (pfHDAC-1)


(Plasmodium falciparum (isolate 3D7))
BDBM50324112
PNG
(CHEMBL1214763)
Show SMILES CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)Cc2ccc(cc2)-c2cn(CCCCCCCCCC(=O)NO)nn2)[C@@](C)(C[C@@H](C)C2=NCCN3[C@H]([C@H]2C)[C@]1(C)OC3=O)OC |r,t:57|
Show InChI InChI=1S/C51H79N7O11/c1-11-40-51(8)45-33(4)42(52-24-26-58(45)49(63)69-51)31(2)28-50(7,65-10)46(34(5)43(60)35(6)47(62)67-40)68-48-44(61)39(27-32(3)66-48)56(9)29-36-20-22-37(23-21-36)38-30-57(55-53-38)25-18-16-14-12-13-15-17-19-41(59)54-64/h20-23,30-35,39-40,44-46,48,61,64H,11-19,24-29H2,1-10H3,(H,54,59)/t31-,32-,33+,34+,35-,39+,40-,44-,45-,46-,48+,50-,51-/m1/s1
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n/an/a 304n/an/an/an/an/an/a



Georgia Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum HDAC1


J Med Chem 53: 6100-11 (2010)


Article DOI: 10.1021/jm100507q
BindingDB Entry DOI: 10.7270/Q29Z954B
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Homo sapiens (Human))
BDBM50388021
PNG
(CHEMBL2058412)
Show SMILES CN1C(N)=NC(=Cc2c[nH]c3ccc(Br)cc23)C1=O |w:6.6,c:3|
Show InChI InChI=1S/C13H11BrN4O/c1-18-12(19)11(17-13(18)15)4-7-6-16-10-3-2-8(14)5-9(7)10/h2-6,16H,1H3,(H2,15,17)
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n/an/a 327n/an/an/an/an/an/a



University of Mississippi

Curated by ChEMBL


Assay Description
Inhibition of human recombinant MAO-A using kynuramine as substrate preincubated with compound for 15 mins measured after 20 mins by fluorometric ana...


Bioorg Med Chem Lett 22: 4926-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.06.058
BindingDB Entry DOI: 10.7270/Q21Z45GF
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM50388007
PNG
(CHEMBL2058427)
Show SMILES C\N=C1/N(C)C(=O)\C(=C/c2c[nH]c3ccc(Br)cc23)N1C
Show InChI InChI=1S/C15H15BrN4O/c1-17-15-19(2)13(14(21)20(15)3)6-9-8-18-12-5-4-10(16)7-11(9)12/h4-8,18H,1-3H3/b13-6+,17-15-
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n/an/a 370n/an/an/an/an/an/a



University of Mississippi

Curated by ChEMBL


Assay Description
Inhibition of human recombinant MAO-B using kynuramine as substrate preincubated with compound for 15 mins measured after 20 mins by fluorometric ana...


Bioorg Med Chem Lett 22: 4926-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.06.058
BindingDB Entry DOI: 10.7270/Q21Z45GF
More data for this
Ligand-Target Pair
Bcl-2-like protein 1


(Homo sapiens (Human))
BDBM60537
PNG
(US9115061, XVII)
Show SMILES Cc1cc2c(C(=O)c3nc4ccccc4s3)c(O)c(O)cc2c(O)c1-c1c(C)cc2c(C(=O)c3nc4ccccc4s3)c(O)c(O)cc2c1O |(4,-5.39,;5.33,-4.62,;6.67,-5.39,;8,-4.62,;9.34,-5.39,;9.34,-6.93,;8,-7.7,;10.67,-7.7,;10.91,-9.22,;12.43,-9.46,;13.2,-10.8,;14.74,-10.8,;15.51,-9.46,;14.74,-8.13,;13.2,-8.13,;12.04,-7,;10.67,-4.62,;12,-5.39,;10.67,-3.08,;12,-2.31,;9.34,-2.31,;8,-3.08,;6.67,-2.31,;6.67,-.77,;5.33,-3.08,;4,-2.31,;4,-.77,;5.33,,;2.67,,;1.33,-.77,;;,1.54,;-1.33,2.31,;1.09,2.63,;2.62,2.47,;3.25,3.87,;4.73,4.27,;5.13,5.76,;4.04,6.85,;2.56,6.45,;2.16,4.96,;.77,4.14,;-1.33,-.77,;-2.67,,;-1.33,-2.31,;-2.67,-3.08,;,-3.08,;1.33,-2.31,;2.67,-3.08,;2.67,-4.62,)|
Show InChI InChI=1S/C38H24N2O8S2/c1-15-11-17-19(13-23(41)33(45)29(17)35(47)37-39-21-7-3-5-9-25(21)49-37)31(43)27(15)28-16(2)12-18-20(32(28)44)14-24(42)34(46)30(18)36(48)38-40-22-8-4-6-10-26(22)50-38/h3-14,41-46H,1-2H3
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n/an/a 390n/an/an/an/an/an/a



University of Mississippi



Assay Description
LDH was assayed spectrophotometrically for reduction of pyruvate using NADH by recording the changed in absorbance at 340 nm. The reaction was initia...


J Med Chem 50: 3841-50 (2007)


Article DOI: 10.1021/jm070336k
BindingDB Entry DOI: 10.7270/Q2HH6HCV
More data for this
Ligand-Target Pair
Malate Dehydrogenase, mitochondrial


(Sus scrofa (pig))
BDBM23229
PNG
(Oxamic acid derivative, 7 | [(4-{2-[(5-hydroxy-2-{...)
Show SMILES COc1ccc(CNC(=O)c2cc(=O)c3c(O)cc(OCCc4ccc(NC(=O)C(O)=O)c(OC)c4)cc3o2)cc1
Show InChI InChI=1S/C29H26N2O10/c1-38-18-6-3-17(4-7-18)15-30-27(34)25-14-22(33)26-21(32)12-19(13-24(26)41-25)40-10-9-16-5-8-20(23(11-16)39-2)31-28(35)29(36)37/h3-8,11-14,32H,9-10,15H2,1-2H3,(H,30,34)(H,31,35)(H,36,37)
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n/an/a 390n/an/an/an/an/an/a



University of Mississippi



Assay Description
MDH was assayed spectrophotometrically for reduction of oxaloacetic acid using NADH by recording the changed in absorbance at 340 nm. The reaction wa...


J Med Chem 50: 3841-50 (2007)


Article DOI: 10.1021/jm070336k
BindingDB Entry DOI: 10.7270/Q2HH6HCV
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM50250840
PNG
(5-(6-Bromo-1H-indol-3-ylmethylene)-2-imino-1,3-dim...)
Show SMILES CN1C(=N)N(C)\C(=C\c2c[nH]c3cc(Br)ccc23)C1=O
Show InChI InChI=1S/C14H13BrN4O/c1-18-12(13(20)19(2)14(18)16)5-8-7-17-11-6-9(15)3-4-10(8)11/h3-7,16-17H,1-2H3/b12-5+,16-14?
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n/an/a 447n/an/an/an/an/an/a



University of Mississippi

Curated by ChEMBL


Assay Description
Inhibition of human recombinant MAO-B using kynuramine as substrate preincubated with compound for 15 mins measured after 20 mins by fluorometric ana...


Bioorg Med Chem Lett 22: 4926-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.06.058
BindingDB Entry DOI: 10.7270/Q21Z45GF
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM50387995
PNG
(CHEMBL2058694)
Show SMILES Brc1cccc2[nH]cc(\C=C3/NC(=S)NC3=O)c12
Show InChI InChI=1S/C12H8BrN3OS/c13-7-2-1-3-8-10(7)6(5-14-8)4-9-11(17)16-12(18)15-9/h1-5,14H,(H2,15,16,17,18)/b9-4-
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n/an/a 450n/an/an/an/an/an/a



University of Mississippi

Curated by ChEMBL


Assay Description
Inhibition of human recombinant MAO-B using kynuramine as substrate preincubated with compound for 15 mins measured after 20 mins by fluorometric ana...


Bioorg Med Chem Lett 22: 4926-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.06.058
BindingDB Entry DOI: 10.7270/Q21Z45GF
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Homo sapiens (Human))
BDBM50388001
PNG
(CHEMBL2058700)
Show SMILES CSC1=NC(=O)C(N1)=Cc1c[nH]c2cc(Br)ccc12 |w:8.9,t:2|
Show InChI InChI=1S/C13H10BrN3OS/c1-19-13-16-11(12(18)17-13)4-7-6-15-10-5-8(14)2-3-9(7)10/h2-6,15H,1H3,(H,16,17,18)
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n/an/a 533n/an/an/an/an/an/a



University of Mississippi

Curated by ChEMBL


Assay Description
Inhibition of human recombinant MAO-A using kynuramine as substrate preincubated with compound for 15 mins measured after 20 mins by fluorometric ana...


Bioorg Med Chem Lett 22: 4926-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.06.058
BindingDB Entry DOI: 10.7270/Q21Z45GF
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Homo sapiens (Human))
BDBM50387994
PNG
(CHEMBL2058697)
Show SMILES Brc1cccc2c(\C=C3/NC(=S)NC3=O)c[nH]c12
Show InChI InChI=1S/C12H8BrN3OS/c13-8-3-1-2-7-6(5-14-10(7)8)4-9-11(17)16-12(18)15-9/h1-5,14H,(H2,15,16,17,18)/b9-4-
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n/an/a 543n/an/an/an/an/an/a



University of Mississippi

Curated by ChEMBL


Assay Description
Inhibition of human recombinant MAO-A using kynuramine as substrate preincubated with compound for 15 mins measured after 20 mins by fluorometric ana...


Bioorg Med Chem Lett 22: 4926-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.06.058
BindingDB Entry DOI: 10.7270/Q21Z45GF
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM50364483
PNG
(CHEMBL534756)
Show SMILES COc1cc(NC(C)CCCN)c2nccc(C)c2c1Oc1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C22H25Cl2N3O2/c1-13-8-10-26-21-18(27-14(2)5-4-9-25)12-19(28-3)22(20(13)21)29-15-6-7-16(23)17(24)11-15/h6-8,10-12,14,27H,4-5,9,25H2,1-3H3
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n/an/a 550n/an/an/an/an/an/a



University of Mississippi

Curated by ChEMBL


Assay Description
Inhibition of human recombinant MAOB assessed as conversion of kynuramine to 4-hydroxyquinoline preincubated for 15 mins by fluorimetric assay


Bioorg Med Chem Lett 22: 1701-4 (2012)


Article DOI: 10.1016/j.bmcl.2011.12.108
BindingDB Entry DOI: 10.7270/Q2KS6S12
More data for this
Ligand-Target Pair
Histone deacetylase 8


(Homo sapiens (Human))
BDBM50324114
PNG
(CHEMBL1214761)
Show SMILES CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)Cc2ccc(cc2)-c2cn(CCCCCCCC(=O)NO)nn2)[C@@](C)(C[C@@H](C)C2=NCCN3[C@H]([C@H]2C)[C@]1(C)OC3=O)OC |r,t:55|
Show InChI InChI=1S/C49H75N7O11/c1-11-38-49(8)43-31(4)40(50-22-24-56(43)47(61)67-49)29(2)26-48(7,63-10)44(32(5)41(58)33(6)45(60)65-38)66-46-42(59)37(25-30(3)64-46)54(9)27-34-18-20-35(21-19-34)36-28-55(53-51-36)23-16-14-12-13-15-17-39(57)52-62/h18-21,28-33,37-38,42-44,46,59,62H,11-17,22-27H2,1-10H3,(H,52,57)/t29-,30-,31+,32+,33-,37+,38-,42-,43-,44-,46+,48-,49-/m1/s1
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n/an/a 580n/an/an/an/an/an/a



Georgia Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of HDAC8


J Med Chem 53: 6100-11 (2010)


Article DOI: 10.1021/jm100507q
BindingDB Entry DOI: 10.7270/Q29Z954B
More data for this
Ligand-Target Pair
Histone deacetylase 8


(Homo sapiens (Human))
BDBM50324113
PNG
(CHEMBL1214762)
Show SMILES CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)Cc2ccc(cc2)-c2cn(CCCCCCCCC(=O)NO)nn2)[C@@](C)(C[C@@H](C)C2=NCCN3[C@H]([C@H]2C)[C@]1(C)OC3=O)OC |r,t:56|
Show InChI InChI=1S/C50H77N7O11/c1-11-39-50(8)44-32(4)41(51-23-25-57(44)48(62)68-50)30(2)27-49(7,64-10)45(33(5)42(59)34(6)46(61)66-39)67-47-43(60)38(26-31(3)65-47)55(9)28-35-19-21-36(22-20-35)37-29-56(54-52-37)24-17-15-13-12-14-16-18-40(58)53-63/h19-22,29-34,38-39,43-45,47,60,63H,11-18,23-28H2,1-10H3,(H,53,58)/t30-,31-,32+,33+,34-,38+,39-,43-,44-,45-,47+,49-,50-/m1/s1
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n/an/a 620n/an/an/an/an/an/a



Georgia Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of HDAC8


J Med Chem 53: 6100-11 (2010)


Article DOI: 10.1021/jm100507q
BindingDB Entry DOI: 10.7270/Q29Z954B
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Homo sapiens (Human))
BDBM50388008
PNG
(CHEMBL2058426)
Show SMILES C\N=C1/N(C)C(=O)\C(=C/c2c[nH]c3cccc(Br)c23)N1C
Show InChI InChI=1S/C15H15BrN4O/c1-17-15-19(2)12(14(21)20(15)3)7-9-8-18-11-6-4-5-10(16)13(9)11/h4-8,18H,1-3H3/b12-7+,17-15-
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n/an/a 623n/an/an/an/an/an/a



University of Mississippi

Curated by ChEMBL


Assay Description
Inhibition of human recombinant MAO-A using kynuramine as substrate preincubated with compound for 15 mins measured after 20 mins by fluorometric ana...


Bioorg Med Chem Lett 22: 4926-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.06.058
BindingDB Entry DOI: 10.7270/Q21Z45GF
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Homo sapiens (Human))
BDBM50388000
PNG
(CHEMBL2058701)
Show SMILES CSC1=NC(=O)C(N1)=Cc1c[nH]c2c(Br)cccc12 |w:8.9,t:2|
Show InChI InChI=1S/C13H10BrN3OS/c1-19-13-16-10(12(18)17-13)5-7-6-15-11-8(7)3-2-4-9(11)14/h2-6,15H,1H3,(H,16,17,18)
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n/an/a 627n/an/an/an/an/an/a



University of Mississippi

Curated by ChEMBL


Assay Description
Inhibition of human recombinant MAO-A using kynuramine as substrate preincubated with compound for 15 mins measured after 20 mins by fluorometric ana...


Bioorg Med Chem Lett 22: 4926-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.06.058
BindingDB Entry DOI: 10.7270/Q21Z45GF
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Homo sapiens (Human))
BDBM50387993
PNG
(CHEMBL2058698)
Show SMILES CSC1=NC(=O)C(N1)=Cc1c[nH]c2cccc(Br)c12 |w:8.9,t:2|
Show InChI InChI=1S/C13H10BrN3OS/c1-19-13-16-10(12(18)17-13)5-7-6-15-9-4-2-3-8(14)11(7)9/h2-6,15H,1H3,(H,16,17,18)
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n/an/a 677n/an/an/an/an/an/a



University of Mississippi

Curated by ChEMBL


Assay Description
Inhibition of human recombinant MAO-A using kynuramine as substrate preincubated with compound for 15 mins measured after 20 mins by fluorometric ana...


Bioorg Med Chem Lett 22: 4926-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.06.058
BindingDB Entry DOI: 10.7270/Q21Z45GF
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50324111
PNG
(CHEMBL1214760)
Show SMILES CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)Cc2ccc(cc2)-c2cn(CCCCCCC(=O)NO)nn2)[C@@](C)(C[C@@H](C)C2=NCCN3[C@H]([C@H]2C)[C@]1(C)OC3=O)OC |r,t:54|
Show InChI InChI=1S/C48H73N7O11/c1-11-37-48(8)42-30(4)39(49-21-23-55(42)46(60)66-48)28(2)25-47(7,62-10)43(31(5)40(57)32(6)44(59)64-37)65-45-41(58)36(24-29(3)63-45)53(9)26-33-17-19-34(20-18-33)35-27-54(52-50-35)22-15-13-12-14-16-38(56)51-61/h17-20,27-32,36-37,41-43,45,58,61H,11-16,21-26H2,1-10H3,(H,51,56)/t28-,29-,30+,31+,32-,36+,37-,41-,42-,43-,45+,47-,48-/m1/s1
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n/an/a 729n/an/an/an/an/an/a



Georgia Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of HDAC6


J Med Chem 53: 6100-11 (2010)


Article DOI: 10.1021/jm100507q
BindingDB Entry DOI: 10.7270/Q29Z954B
More data for this
Ligand-Target Pair
Histone deacetylase 8


(Homo sapiens (Human))
BDBM50324110
PNG
(CHEMBL1214759)
Show SMILES CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)Cc2ccc(cc2)-c2cn(CCCCCC(=O)NO)nn2)[C@@](C)(C[C@@H](C)C2=NCCN3[C@H]([C@H]2C)[C@]1(C)OC3=O)OC |r,t:53|
Show InChI InChI=1S/C47H71N7O11/c1-11-36-47(8)41-29(4)38(48-20-22-54(41)45(59)65-47)27(2)24-46(7,61-10)42(30(5)39(56)31(6)43(58)63-36)64-44-40(57)35(23-28(3)62-44)52(9)25-32-16-18-33(19-17-32)34-26-53(51-49-34)21-14-12-13-15-37(55)50-60/h16-19,26-31,35-36,40-42,44,57,60H,11-15,20-25H2,1-10H3,(H,50,55)/t27-,28-,29+,30+,31-,35+,36-,40-,41-,42-,44+,46-,47-/m1/s1
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n/an/a 796n/an/an/an/an/an/a



Georgia Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of HDAC8


J Med Chem 53: 6100-11 (2010)


Article DOI: 10.1021/jm100507q
BindingDB Entry DOI: 10.7270/Q29Z954B
More data for this
Ligand-Target Pair
Histone deacetylase 8


(Homo sapiens (Human))
BDBM50324112
PNG
(CHEMBL1214763)
Show SMILES CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)Cc2ccc(cc2)-c2cn(CCCCCCCCCC(=O)NO)nn2)[C@@](C)(C[C@@H](C)C2=NCCN3[C@H]([C@H]2C)[C@]1(C)OC3=O)OC |r,t:57|
Show InChI InChI=1S/C51H79N7O11/c1-11-40-51(8)45-33(4)42(52-24-26-58(45)49(63)69-51)31(2)28-50(7,65-10)46(34(5)43(60)35(6)47(62)67-40)68-48-44(61)39(27-32(3)66-48)56(9)29-36-20-22-37(23-21-36)38-30-57(55-53-38)25-18-16-14-12-13-15-17-19-41(59)54-64/h20-23,30-35,39-40,44-46,48,61,64H,11-19,24-29H2,1-10H3,(H,54,59)/t31-,32-,33+,34+,35-,39+,40-,44-,45-,46-,48+,50-,51-/m1/s1
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n/an/a 825n/an/an/an/an/an/a



Georgia Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of HDAC8


J Med Chem 53: 6100-11 (2010)


Article DOI: 10.1021/jm100507q
BindingDB Entry DOI: 10.7270/Q29Z954B
More data for this
Ligand-Target Pair
Histone deacetylase 8


(Homo sapiens (Human))
BDBM50380399
PNG
(CHEMBL2018302 | Tubastatin A | US8748451, 6 | US92...)
Show SMILES CN1CCc2c(C1)c1ccccc1n2Cc1ccc(cc1)C(=O)NO
Show InChI InChI=1S/C20H21N3O2/c1-22-11-10-19-17(13-22)16-4-2-3-5-18(16)23(19)12-14-6-8-15(9-7-14)20(24)21-25/h2-9,25H,10-13H2,1H3,(H,21,24)
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n/an/a 854n/an/an/an/an/an/a



Georgia Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of HDAC8 (unknown origin)


Bioorg Med Chem Lett 24: 4826-30 (2014)


Article DOI: 10.1016/j.bmcl.2014.08.060
BindingDB Entry DOI: 10.7270/Q2HX1F7G
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Homo sapiens (Human))
BDBM50387996
PNG
(CHEMBL2058425)
Show SMILES CNC1=NC(=Cc2c[nH]c3c(Br)cccc23)C(=O)N1C |w:5.5,t:2|
Show InChI InChI=1S/C14H13BrN4O/c1-16-14-18-11(13(20)19(14)2)6-8-7-17-12-9(8)4-3-5-10(12)15/h3-7,17H,1-2H3,(H,16,18)
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n/an/a 1.08E+3n/an/an/an/an/an/a



University of Mississippi

Curated by ChEMBL


Assay Description
Inhibition of human recombinant MAO-A using kynuramine as substrate preincubated with compound for 15 mins measured after 20 mins by fluorometric ana...


Bioorg Med Chem Lett 22: 4926-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.06.058
BindingDB Entry DOI: 10.7270/Q21Z45GF
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Homo sapiens (Human))
BDBM50388010
PNG
(CHEMBL2058424)
Show SMILES CNC1=NC(=Cc2c[nH]c3cc(Br)ccc23)C(=O)N1C |w:5.5,t:2|
Show InChI InChI=1S/C14H13BrN4O/c1-16-14-18-12(13(20)19(14)2)5-8-7-17-11-6-9(15)3-4-10(8)11/h3-7,17H,1-2H3,(H,16,18)
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n/an/a 1.12E+3n/an/an/an/an/an/a



University of Mississippi

Curated by ChEMBL


Assay Description
Inhibition of human recombinant MAO-A using kynuramine as substrate preincubated with compound for 15 mins measured after 20 mins by fluorometric ana...


Bioorg Med Chem Lett 22: 4926-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.06.058
BindingDB Entry DOI: 10.7270/Q21Z45GF
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50324110
PNG
(CHEMBL1214759)
Show SMILES CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)Cc2ccc(cc2)-c2cn(CCCCCC(=O)NO)nn2)[C@@](C)(C[C@@H](C)C2=NCCN3[C@H]([C@H]2C)[C@]1(C)OC3=O)OC |r,t:53|
Show InChI InChI=1S/C47H71N7O11/c1-11-36-47(8)41-29(4)38(48-20-22-54(41)45(59)65-47)27(2)24-46(7,61-10)42(30(5)39(56)31(6)43(58)63-36)64-44-40(57)35(23-28(3)62-44)52(9)25-32-16-18-33(19-17-32)34-26-53(51-49-34)21-14-12-13-15-37(55)50-60/h16-19,26-31,35-36,40-42,44,57,60H,11-15,20-25H2,1-10H3,(H,50,55)/t27-,28-,29+,30+,31-,35+,36-,40-,41-,42-,44+,46-,47-/m1/s1
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n/an/a 1.18E+3n/an/an/an/an/an/a



Georgia Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of HDAC6


J Med Chem 53: 6100-11 (2010)


Article DOI: 10.1021/jm100507q
BindingDB Entry DOI: 10.7270/Q29Z954B
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Homo sapiens (Human))
BDBM50388020
PNG
(CHEMBL2058414)
Show SMILES CN1C(N)=NC(=Cc2c[nH]c3c(Br)cccc23)C1=O |w:6.6,c:3|
Show InChI InChI=1S/C13H11BrN4O/c1-18-12(19)10(17-13(18)15)5-7-6-16-11-8(7)3-2-4-9(11)14/h2-6,16H,1H3,(H2,15,17)
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n/an/a 1.20E+3n/an/an/an/an/an/a



University of Mississippi

Curated by ChEMBL


Assay Description
Inhibition of human recombinant MAO-A using kynuramine as substrate preincubated with compound for 15 mins measured after 20 mins by fluorometric ana...


Bioorg Med Chem Lett 22: 4926-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.06.058
BindingDB Entry DOI: 10.7270/Q21Z45GF
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Homo sapiens (Human))
BDBM50387978
PNG
(CHEMBL2058704)
Show SMILES CNC1=NC(=Cc2c[nH]c3ccc(Br)cc23)C(=O)N1 |w:5.5,t:2|
Show InChI InChI=1S/C13H11BrN4O/c1-15-13-17-11(12(19)18-13)4-7-6-16-10-3-2-8(14)5-9(7)10/h2-6,16H,1H3,(H2,15,17,18,19)
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n/an/a 1.20E+3n/an/an/an/an/an/a



University of Mississippi

Curated by ChEMBL


Assay Description
Inhibition of human recombinant MAO-A using kynuramine as substrate preincubated with compound for 15 mins measured after 20 mins by fluorometric ana...


Bioorg Med Chem Lett 22: 4926-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.06.058
BindingDB Entry DOI: 10.7270/Q21Z45GF
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Homo sapiens (Human))
BDBM50388004
PNG
(CHEMBL2058695)
Show SMILES Brc1ccc2[nH]cc(\C=C3/NC(=S)NC3=O)c2c1
Show InChI InChI=1S/C12H8BrN3OS/c13-7-1-2-9-8(4-7)6(5-14-9)3-10-11(17)16-12(18)15-10/h1-5,14H,(H2,15,16,17,18)/b10-3-
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n/an/a 1.23E+3n/an/an/an/an/an/a



University of Mississippi

Curated by ChEMBL


Assay Description
Inhibition of human recombinant MAO-A using kynuramine as substrate preincubated with compound for 15 mins measured after 20 mins by fluorometric ana...


Bioorg Med Chem Lett 22: 4926-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.06.058
BindingDB Entry DOI: 10.7270/Q21Z45GF
More data for this
Ligand-Target Pair
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