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Compile Data Set for Download or QSAR

Found 360 hits with Last Name = 'webb' and Initial = 'pj'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Hydroxycarboxylic acid receptor 2


(Homo sapiens (Human))
BDBM23515
PNG
(CHEMBL573 | Niacin | Nicotinic Acid | [5, 6-3H]-ni...)
Show SMILES OC(=O)c1cccnc1
Show InChI InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9)
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50n/an/an/an/an/an/an/an/a



Arena Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of [3H]nicotinic acid from human GPR109a receptor expressed in CHO cells


J Med Chem 51: 5101-8 (2008)


Article DOI: 10.1021/jm800258p
BindingDB Entry DOI: 10.7270/Q2CF9PWV
More data for this
Ligand-Target Pair
Hydroxycarboxylic acid receptor 2


(Homo sapiens (Human))
BDBM50273099
PNG
(3-(1H-tetrazol-5-yl)-1,4,5,6-tetrahydrocyclopenta[...)
Show SMILES C1Cc2[nH]nc(c2C1)-c1nnn[nH]1
Show InChI InChI=1S/C7H8N6/c1-2-4-5(3-1)8-9-6(4)7-10-12-13-11-7/h1-3H2,(H,8,9)(H,10,11,12,13)
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505n/an/an/an/an/an/an/an/a



Arena Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of [3H]nicotinic acid from human GPR109a receptor expressed in CHO cells


J Med Chem 51: 5101-8 (2008)


Article DOI: 10.1021/jm800258p
BindingDB Entry DOI: 10.7270/Q2CF9PWV
More data for this
Ligand-Target Pair
Purinergic receptor P2Y12


(Homo sapiens (Human))
BDBM50423388
PNG
(CHEMBL251024)
Show SMILES CCCCNc1nc(SCCC)nc2n(nnc12)[C@@H]1O[C@H](\C=C\C(=O)N[C@@H](CC(O)=O)C(O)=O)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C22H31N7O8S/c1-3-5-8-23-18-15-19(26-22(25-18)38-9-4-2)29(28-27-15)20-17(34)16(33)12(37-20)6-7-13(30)24-11(21(35)36)10-14(31)32/h6-7,11-12,16-17,20,33-34H,3-5,8-10H2,1-2H3,(H,24,30)(H,31,32)(H,35,36)(H,23,25,26)/b7-6+/t11-,12+,16+,17+,20+/m0/s1
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n/an/a 0.320n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Antagonist activity at human P2Y12 receptor assessed as ADP-induced human platelet aggregation


Bioorg Med Chem Lett 17: 6013-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.057
BindingDB Entry DOI: 10.7270/Q2JD4Z2Q
More data for this
Ligand-Target Pair
Purinergic receptor P2Y12


(Homo sapiens (Human))
BDBM50423387
PNG
(CHEMBL437204)
Show SMILES CCCCNc1nc(SCCC)nc2n(nnc12)[C@@H]1C[C@H](\C=C\C(=O)N[C@@H](CC(O)=O)C(O)=O)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C23H33N7O7S/c1-3-5-8-24-20-17-21(27-23(26-20)38-9-4-2)30(29-28-17)14-10-12(18(34)19(14)35)6-7-15(31)25-13(22(36)37)11-16(32)33/h6-7,12-14,18-19,34-35H,3-5,8-11H2,1-2H3,(H,25,31)(H,32,33)(H,36,37)(H,24,26,27)/b7-6+/t12-,13-,14+,18+,19-/m0/s1
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n/an/a 0.5n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Antagonist activity at human P2Y12 receptor assessed as ADP-induced human platelet aggregation


Bioorg Med Chem Lett 17: 6013-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.057
BindingDB Entry DOI: 10.7270/Q2JD4Z2Q
More data for this
Ligand-Target Pair
Glutamate racemase


(Helicobacter pylori)
BDBM50261965
PNG
(5-(2-((6-chloroquinolin-4-yl)methyl)-7-(cyclopropy...)
Show SMILES Cn1cc(cc1-c1n(Cc2ccnc3ccc(Cl)cc23)nc2n(CC3CC3)c(=O)n(C)c(=O)c12)S(N)(=O)=O
Show InChI InChI=1S/C25H24ClN7O4S/c1-30-13-17(38(27,36)37)10-20(30)22-21-23(32(11-14-3-4-14)25(35)31(2)24(21)34)29-33(22)12-15-7-8-28-19-6-5-16(26)9-18(15)19/h5-10,13-14H,3-4,11-12H2,1-2H3,(H2,27,36,37)
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n/an/a 16n/an/an/an/an/an/a



AstraZeneca R&D Boston

Curated by ChEMBL


Assay Description
Inhibition of Helicobacter pylori MurI


Bioorg Med Chem Lett 18: 4716-22 (2008)


Article DOI: 10.1016/j.bmcl.2008.06.092
BindingDB Entry DOI: 10.7270/Q2N29WSP
More data for this
Ligand-Target Pair
Glutamate racemase


(Helicobacter pylori)
BDBM50262113
PNG
(2-((5-chloro-1H-indol-3-yl)methyl)-7-(cyclopropylm...)
Show SMILES Cn1cc(cc1-c1n(Cc2c[nH]c3ccc(Cl)cc23)nc2n(CC3CC3)c(=O)n(C)c(=O)c12)S(C)=O
Show InChI InChI=1S/C25H25ClN6O3S/c1-29-13-17(36(3)35)9-20(29)22-21-23(31(11-14-4-5-14)25(34)30(2)24(21)33)28-32(22)12-15-10-27-19-7-6-16(26)8-18(15)19/h6-10,13-14,27H,4-5,11-12H2,1-3H3
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n/an/a 23n/an/an/an/an/an/a



AstraZeneca R&D Boston

Curated by ChEMBL


Assay Description
Inhibition of Helicobacter pylori MurI


Bioorg Med Chem Lett 18: 4716-22 (2008)


Article DOI: 10.1016/j.bmcl.2008.06.092
BindingDB Entry DOI: 10.7270/Q2N29WSP
More data for this
Ligand-Target Pair
Lysine-specific demethylase 5A (KDM5A(aa 1-1090)-Flag)


(Homo sapiens (Human))
BDBM191598
PNG
(2-(((2-((2-(dimethylamino)ethyl)(ethyl)amino)-2-ox...)
Show SMILES CCN(CCN(C)C)C(=O)CNCc1cc(ccn1)C(O)=O
Show InChI InChI=1S/C15H24N4O3/c1-4-19(8-7-18(2)3)14(20)11-16-10-13-9-12(15(21)22)5-6-17-13/h5-6,9,16H,4,7-8,10-11H2,1-3H3,(H,21,22)
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n/an/a 25n/an/an/an/a7.225



Emory University



Assay Description
Reactions were performed in 50 mM HEPES [pH 7.2 for KDM5 or pH 7.5 for KDM4A(1-350)] containing 0.01% BSA and 0.01% Tween-20. To each well, 3 μL...


Cell Chem Biol 23: 769-81 (2016)


Article DOI: 10.1016/j.chembiol.2016.06.006
BindingDB Entry DOI: 10.7270/Q2BZ64VH
More data for this
Ligand-Target Pair
Glutamate racemase


(Helicobacter pylori)
BDBM50262115
PNG
(2-((5-chloro-1H-indol-3-yl)methyl)-7-(cyclopropylm...)
Show SMILES Cn1cc(cc1-c1n(Cc2c[nH]c3ccc(Cl)cc23)nc2n(CC3CC3)c(=O)n(C)c(=O)c12)S(C)(=O)=O
Show InChI InChI=1S/C25H25ClN6O4S/c1-29-13-17(37(3,35)36)9-20(29)22-21-23(31(11-14-4-5-14)25(34)30(2)24(21)33)28-32(22)12-15-10-27-19-7-6-16(26)8-18(15)19/h6-10,13-14,27H,4-5,11-12H2,1-3H3
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n/an/a 26n/an/an/an/an/an/a



AstraZeneca R&D Boston

Curated by ChEMBL


Assay Description
Inhibition of Helicobacter pylori MurI


Bioorg Med Chem Lett 18: 4716-22 (2008)


Article DOI: 10.1016/j.bmcl.2008.06.092
BindingDB Entry DOI: 10.7270/Q2N29WSP
More data for this
Ligand-Target Pair
Glutamate racemase


(Helicobacter pylori)
BDBM50215445
PNG
(5-(2-((6-chloroquinolin-4-yl)methyl)-7-(cyclopropy...)
Show SMILES Cn1cc(cc1-c1n(Cc2ccnc3ccc(Cl)cc23)nc2n(CC3CC3)c(=O)n(C)c(=O)c12)C#N
Show InChI InChI=1S/C26H22ClN7O2/c1-31-12-16(11-28)9-21(31)23-22-24(33(13-15-3-4-15)26(36)32(2)25(22)35)30-34(23)14-17-7-8-29-20-6-5-18(27)10-19(17)20/h5-10,12,15H,3-4,13-14H2,1-2H3
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n/an/a 26n/an/an/an/an/an/a



AstraZeneca R&D Boston

Curated by ChEMBL


Assay Description
Inhibition of Helicobacter pylori MurI


Bioorg Med Chem Lett 18: 4716-22 (2008)


Article DOI: 10.1016/j.bmcl.2008.06.092
BindingDB Entry DOI: 10.7270/Q2N29WSP
More data for this
Ligand-Target Pair
Glutamate racemase


(Helicobacter pylori)
BDBM50262011
PNG
(5-(2-((5-chloro-1H-indol-3-yl)methyl)-7-(cycloprop...)
Show SMILES CNS(=O)(=O)c1cc(-c2n(Cc3c[nH]c4ccc(Cl)cc34)nc3n(CC4CC4)c(=O)n(C)c(=O)c23)n(C)c1
Show InChI InChI=1S/C25H26ClN7O4S/c1-27-38(36,37)17-9-20(30(2)13-17)22-21-23(32(11-14-4-5-14)25(35)31(3)24(21)34)29-33(22)12-15-10-28-19-7-6-16(26)8-18(15)19/h6-10,13-14,27-28H,4-5,11-12H2,1-3H3
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n/an/a 27n/an/an/an/an/an/a



AstraZeneca R&D Boston

Curated by ChEMBL


Assay Description
Inhibition of Helicobacter pylori MurI


Bioorg Med Chem Lett 18: 4716-22 (2008)


Article DOI: 10.1016/j.bmcl.2008.06.092
BindingDB Entry DOI: 10.7270/Q2N29WSP
More data for this
Ligand-Target Pair
Lysine-specific demethylase 5B


(Homo sapiens (Human))
BDBM191598
PNG
(2-(((2-((2-(dimethylamino)ethyl)(ethyl)amino)-2-ox...)
Show SMILES CCN(CCN(C)C)C(=O)CNCc1cc(ccn1)C(O)=O
Show InChI InChI=1S/C15H24N4O3/c1-4-19(8-7-18(2)3)14(20)11-16-10-13-9-12(15(21)22)5-6-17-13/h5-6,9,16H,4,7-8,10-11H2,1-3H3,(H,21,22)
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n/an/a 30n/an/an/an/a7.225



Emory University



Assay Description
Reactions were performed in 50 mM HEPES [pH 7.2 for KDM5 or pH 7.5 for KDM4A(1-350)] containing 0.01% BSA and 0.01% Tween-20. To each well, 3 μL...


Cell Chem Biol 23: 769-81 (2016)


Article DOI: 10.1016/j.chembiol.2016.06.006
BindingDB Entry DOI: 10.7270/Q2BZ64VH
More data for this
Ligand-Target Pair
Glutamate racemase


(Helicobacter pylori)
BDBM50262060
PNG
(2-((5-chloro-1H-indol-3-yl)methyl)-7-(cyclopropylm...)
Show SMILES Cn1cc(nc1-c1n(Cc2c[nH]c3ccc(Cl)cc23)nc2n(CC3CC3)c(=O)n(C)c(=O)c12)S(C)(=O)=O
Show InChI InChI=1S/C24H24ClN7O4S/c1-29-12-18(37(3,35)36)27-22(29)20-19-21(31(10-13-4-5-13)24(34)30(2)23(19)33)28-32(20)11-14-9-26-17-7-6-15(25)8-16(14)17/h6-9,12-13,26H,4-5,10-11H2,1-3H3
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n/an/a 31n/an/an/an/an/an/a



AstraZeneca R&D Boston

Curated by ChEMBL


Assay Description
Inhibition of Helicobacter pylori MurI


Bioorg Med Chem Lett 18: 4716-22 (2008)


Article DOI: 10.1016/j.bmcl.2008.06.092
BindingDB Entry DOI: 10.7270/Q2N29WSP
More data for this
Ligand-Target Pair
Glutamate racemase


(Helicobacter pylori)
BDBM50262163
PNG
(2-((5-chloro-1-methyl-1H-indol-3-yl)methyl)-7-(cyc...)
Show SMILES Cn1cc(cc1-c1n(Cc2cn(C)c3ccc(Cl)cc23)nc2n(CC3CC3)c(=O)n(C)c(=O)c12)S(C)(=O)=O
Show InChI InChI=1S/C26H27ClN6O4S/c1-29-12-16(19-9-17(27)7-8-20(19)29)13-33-23(21-10-18(14-30(21)2)38(4,36)37)22-24(28-33)32(11-15-5-6-15)26(35)31(3)25(22)34/h7-10,12,14-15H,5-6,11,13H2,1-4H3
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n/an/a 33n/an/an/an/an/an/a



AstraZeneca R&D Boston

Curated by ChEMBL


Assay Description
Inhibition of Helicobacter pylori MurI


Bioorg Med Chem Lett 18: 4716-22 (2008)


Article DOI: 10.1016/j.bmcl.2008.06.092
BindingDB Entry DOI: 10.7270/Q2N29WSP
More data for this
Ligand-Target Pair
Glutamate racemase


(Helicobacter pylori)
BDBM50262114
PNG
(2-((6-chloroquinolin-4-yl)methyl)-7-(cyclopropylme...)
Show SMILES Cn1cc(cc1-c1n(Cc2ccnc3ccc(Cl)cc23)nc2n(CC3CC3)c(=O)n(C)c(=O)c12)S(C)(=O)=O
Show InChI InChI=1S/C26H25ClN6O4S/c1-30-14-18(38(3,36)37)11-21(30)23-22-24(32(12-15-4-5-15)26(35)31(2)25(22)34)29-33(23)13-16-8-9-28-20-7-6-17(27)10-19(16)20/h6-11,14-15H,4-5,12-13H2,1-3H3
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n/an/a 34n/an/an/an/an/an/a



AstraZeneca R&D Boston

Curated by ChEMBL


Assay Description
Inhibition of Helicobacter pylori MurI


Bioorg Med Chem Lett 18: 4716-22 (2008)


Article DOI: 10.1016/j.bmcl.2008.06.092
BindingDB Entry DOI: 10.7270/Q2N29WSP
More data for this
Ligand-Target Pair
Glutamate racemase


(Helicobacter pylori)
BDBM50262012
PNG
(5-(2-((5-chloro-1H-indol-3-yl)methyl)-7-(cycloprop...)
Show SMILES CONS(=O)(=O)c1cc(-c2n(Cc3c[nH]c4ccc(Cl)cc34)nc3n(CC4CC4)c(=O)n(C)c(=O)c23)n(C)c1
Show InChI InChI=1S/C25H26ClN7O5S/c1-30-13-17(39(36,37)29-38-3)9-20(30)22-21-23(32(11-14-4-5-14)25(35)31(2)24(21)34)28-33(22)12-15-10-27-19-7-6-16(26)8-18(15)19/h6-10,13-14,27,29H,4-5,11-12H2,1-3H3
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n/an/a 36n/an/an/an/an/an/a



AstraZeneca R&D Boston

Curated by ChEMBL


Assay Description
Inhibition of Helicobacter pylori MurI


Bioorg Med Chem Lett 18: 4716-22 (2008)


Article DOI: 10.1016/j.bmcl.2008.06.092
BindingDB Entry DOI: 10.7270/Q2N29WSP
More data for this
Ligand-Target Pair
Glutamate racemase


(Helicobacter pylori)
BDBM50262061
PNG
(2-((6-chloroquinolin-4-yl)methyl)-7-(cyclopropylme...)
Show SMILES Cn1cc(cc1-c1n(Cc2ccnc3ccc(Cl)cc23)nc2n(CC3CC3)c(=O)n(C)c(=O)c12)S(C)=O
Show InChI InChI=1S/C26H25ClN6O3S/c1-30-14-18(37(3)36)11-21(30)23-22-24(32(12-15-4-5-15)26(35)31(2)25(22)34)29-33(23)13-16-8-9-28-20-7-6-17(27)10-19(16)20/h6-11,14-15H,4-5,12-13H2,1-3H3
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n/an/a 37n/an/an/an/an/an/a



AstraZeneca R&D Boston

Curated by ChEMBL


Assay Description
Inhibition of Helicobacter pylori MurI


Bioorg Med Chem Lett 18: 4716-22 (2008)


Article DOI: 10.1016/j.bmcl.2008.06.092
BindingDB Entry DOI: 10.7270/Q2N29WSP
More data for this
Ligand-Target Pair
Glutamate racemase


(Helicobacter pylori)
BDBM50261964
PNG
(2-(2-((5-chloro-1H-indol-3-yl)methyl)-7-(cycloprop...)
Show SMILES Cn1cc(nc1-c1n(Cc2c[nH]c3ccc(Cl)cc23)nc2n(CC3CC3)c(=O)n(C)c(=O)c12)S(N)(=O)=O
Show InChI InChI=1S/C23H23ClN8O4S/c1-29-11-17(37(25,35)36)27-21(29)19-18-20(31(9-12-3-4-12)23(34)30(2)22(18)33)28-32(19)10-13-8-26-16-6-5-14(24)7-15(13)16/h5-8,11-12,26H,3-4,9-10H2,1-2H3,(H2,25,35,36)
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n/an/a 38n/an/an/an/an/an/a



AstraZeneca R&D Boston

Curated by ChEMBL


Assay Description
Inhibition of Helicobacter pylori MurI


Bioorg Med Chem Lett 18: 4716-22 (2008)


Article DOI: 10.1016/j.bmcl.2008.06.092
BindingDB Entry DOI: 10.7270/Q2N29WSP
More data for this
Ligand-Target Pair
Lysine-specific demethylase 5A (KDM5A(aa 1-1090)-Flag)


(Homo sapiens (Human))
BDBM191598
PNG
(2-(((2-((2-(dimethylamino)ethyl)(ethyl)amino)-2-ox...)
Show SMILES CCN(CCN(C)C)C(=O)CNCc1cc(ccn1)C(O)=O
Show InChI InChI=1S/C15H24N4O3/c1-4-19(8-7-18(2)3)14(20)11-16-10-13-9-12(15(21)22)5-6-17-13/h5-6,9,16H,4,7-8,10-11H2,1-3H3,(H,21,22)
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n/an/a 40n/an/an/an/an/an/a



Emory University



Assay Description
Demethylase reactions and AlphaScreen assays were performed as described (Sayegh et al., 2013), with a few exceptions. All demethylase buffers contai...


Cell Chem Biol 23: 769-81 (2016)


Article DOI: 10.1016/j.chembiol.2016.06.006
BindingDB Entry DOI: 10.7270/Q2BZ64VH
More data for this
Ligand-Target Pair
Glutamate racemase


(Helicobacter pylori)
BDBM50261966
PNG
(5-(2-((6-chloroquinolin-4-yl)methyl)-7-(cyclopropy...)
Show SMILES CNS(=O)(=O)c1cc(-c2n(Cc3ccnc4ccc(Cl)cc34)nc3n(CC4CC4)c(=O)n(C)c(=O)c23)n(C)c1
Show InChI InChI=1S/C26H26ClN7O4S/c1-28-39(37,38)18-11-21(31(2)14-18)23-22-24(33(12-15-4-5-15)26(36)32(3)25(22)35)30-34(23)13-16-8-9-29-20-7-6-17(27)10-19(16)20/h6-11,14-15,28H,4-5,12-13H2,1-3H3
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n/an/a 44n/an/an/an/an/an/a



AstraZeneca R&D Boston

Curated by ChEMBL


Assay Description
Inhibition of Helicobacter pylori MurI


Bioorg Med Chem Lett 18: 4716-22 (2008)


Article DOI: 10.1016/j.bmcl.2008.06.092
BindingDB Entry DOI: 10.7270/Q2N29WSP
More data for this
Ligand-Target Pair
Glutamate racemase


(Helicobacter pylori)
BDBM50261912
PNG
(2-((6-chloroquinolin-4-yl)methyl)-7-(cyclopropylme...)
Show SMILES Cc1oc(cc1-c1n(Cc2ccnc3ccc(Cl)cc23)nc2n(CC3CC3)c(=O)n(C)c(=O)c12)S(C)(=O)=O
Show InChI InChI=1S/C26H24ClN5O5S/c1-14-18(11-21(37-14)38(3,35)36)23-22-24(31(12-15-4-5-15)26(34)30(2)25(22)33)29-32(23)13-16-8-9-28-20-7-6-17(27)10-19(16)20/h6-11,15H,4-5,12-13H2,1-3H3
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n/an/a 51n/an/an/an/an/an/a



AstraZeneca R&D Boston

Curated by ChEMBL


Assay Description
Inhibition of Helicobacter pylori MurI


Bioorg Med Chem Lett 18: 4716-22 (2008)


Article DOI: 10.1016/j.bmcl.2008.06.092
BindingDB Entry DOI: 10.7270/Q2N29WSP
More data for this
Ligand-Target Pair
Glutamate racemase


(Helicobacter pylori)
BDBM50262013
PNG
(5-(2-((6-chloroquinolin-4-yl)methyl)-7-(cyclopropy...)
Show SMILES CONS(=O)(=O)c1cc(-c2n(Cc3ccnc4ccc(Cl)cc34)nc3n(CC4CC4)c(=O)n(C)c(=O)c23)n(C)c1
Show InChI InChI=1S/C26H26ClN7O5S/c1-31-14-18(40(37,38)30-39-3)11-21(31)23-22-24(33(12-15-4-5-15)26(36)32(2)25(22)35)29-34(23)13-16-8-9-28-20-7-6-17(27)10-19(16)20/h6-11,14-15,30H,4-5,12-13H2,1-3H3
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n/an/a 55n/an/an/an/an/an/a



AstraZeneca R&D Boston

Curated by ChEMBL


Assay Description
Inhibition of Helicobacter pylori MurI


Bioorg Med Chem Lett 18: 4716-22 (2008)


Article DOI: 10.1016/j.bmcl.2008.06.092
BindingDB Entry DOI: 10.7270/Q2N29WSP
More data for this
Ligand-Target Pair
Glutamate racemase


(Helicobacter pylori)
BDBM50261913
PNG
(2-((5-chloro-1-methyl-1H-indol-3-yl)methyl)-7-(cyc...)
Show SMILES Cc1oc(cc1-c1n(Cc2cn(C)c3ccc(Cl)cc23)nc2n(CC3CC3)c(=O)n(C)c(=O)c12)S(C)(=O)=O
Show InChI InChI=1S/C26H26ClN5O5S/c1-14-18(10-21(37-14)38(4,35)36)23-22-24(31(11-15-5-6-15)26(34)30(3)25(22)33)28-32(23)13-16-12-29(2)20-8-7-17(27)9-19(16)20/h7-10,12,15H,5-6,11,13H2,1-4H3
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n/an/a 57n/an/an/an/an/an/a



AstraZeneca R&D Boston

Curated by ChEMBL


Assay Description
Inhibition of Helicobacter pylori MurI


Bioorg Med Chem Lett 18: 4716-22 (2008)


Article DOI: 10.1016/j.bmcl.2008.06.092
BindingDB Entry DOI: 10.7270/Q2N29WSP
More data for this
Ligand-Target Pair
Glutamate racemase


(Helicobacter pylori)
BDBM50261911
PNG
(3-(3-chloro-5-(methylsulfonyl)furan-2-yl)-2-((6-ch...)
Show SMILES Cn1c(=O)n(CC2CC2)c2nn(Cc3ccnc4ccc(Cl)cc34)c(-c3oc(cc3Cl)S(C)(=O)=O)c2c1=O
Show InChI InChI=1S/C25H21Cl2N5O5S/c1-30-24(33)20-21(22-17(27)10-19(37-22)38(2,35)36)32(29-23(20)31(25(30)34)11-13-3-4-13)12-14-7-8-28-18-6-5-15(26)9-16(14)18/h5-10,13H,3-4,11-12H2,1-2H3
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n/an/a 59n/an/an/an/an/an/a



AstraZeneca R&D Boston

Curated by ChEMBL


Assay Description
Inhibition of Helicobacter pylori MurI


Bioorg Med Chem Lett 18: 4716-22 (2008)


Article DOI: 10.1016/j.bmcl.2008.06.092
BindingDB Entry DOI: 10.7270/Q2N29WSP
More data for this
Ligand-Target Pair
Lysine-specific demethylase 5C


(Homo sapiens (Human))
BDBM191598
PNG
(2-(((2-((2-(dimethylamino)ethyl)(ethyl)amino)-2-ox...)
Show SMILES CCN(CCN(C)C)C(=O)CNCc1cc(ccn1)C(O)=O
Show InChI InChI=1S/C15H24N4O3/c1-4-19(8-7-18(2)3)14(20)11-16-10-13-9-12(15(21)22)5-6-17-13/h5-6,9,16H,4,7-8,10-11H2,1-3H3,(H,21,22)
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n/an/a 59n/an/an/an/a7.225



Emory University



Assay Description
Reactions were performed in 50 mM HEPES [pH 7.2 for KDM5 or pH 7.5 for KDM4A(1-350)] containing 0.01% BSA and 0.01% Tween-20. To each well, 3 μL...


Cell Chem Biol 23: 769-81 (2016)


Article DOI: 10.1016/j.chembiol.2016.06.006
BindingDB Entry DOI: 10.7270/Q2BZ64VH
More data for this
Ligand-Target Pair
Lysine-specific demethylase 5A (KDM5A(aa 1-1090)-Flag)


(Homo sapiens (Human))
BDBM50396019
PNG
(4'-(phenethylcarbamoyl)-[2,2'-bipyridine]-...)
Show SMILES OC(=O)c1ccnc(c1)-c1cc(ccn1)C(=O)NCCc1ccccc1
Show InChI InChI=1S/C20H17N3O3/c24-19(23-9-6-14-4-2-1-3-5-14)15-7-10-21-17(12-15)18-13-16(20(25)26)8-11-22-18/h1-5,7-8,10-13H,6,9H2,(H,23,24)(H,25,26)
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n/an/a 61n/an/an/an/a7.225



Emory University



Assay Description
Reactions were performed in 50 mM HEPES [pH 7.2 for KDM5 or pH 7.5 for KDM4A(1-350)] containing 0.01% BSA and 0.01% Tween-20. To each well, 3 μL...


Cell Chem Biol 23: 769-81 (2016)


Article DOI: 10.1016/j.chembiol.2016.06.006
BindingDB Entry DOI: 10.7270/Q2BZ64VH
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Lysine-specific demethylase 5B


(Homo sapiens (Human))
BDBM191597
PNG
(3-((1-(2-(4,4-difluoropiperidin-1-yl)ethyl)-5-fluo...)
Show SMILES OC(=O)c1ccncc1Nc1nn(CCN2CCC(F)(F)CC2)c2ccc(F)cc12
Show InChI InChI=1S/C20H20F3N5O2/c21-13-1-2-17-15(11-13)18(25-16-12-24-6-3-14(16)19(29)30)26-28(17)10-9-27-7-4-20(22,23)5-8-27/h1-3,6,11-12H,4-5,7-10H2,(H,25,26)(H,29,30)
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n/an/a 67n/an/an/an/a7.225



Emory University



Assay Description
Reactions were performed in 50 mM HEPES [pH 7.2 for KDM5 or pH 7.5 for KDM4A(1-350)] containing 0.01% BSA and 0.01% Tween-20. To each well, 3 μL...


Cell Chem Biol 23: 769-81 (2016)


Article DOI: 10.1016/j.chembiol.2016.06.006
BindingDB Entry DOI: 10.7270/Q2BZ64VH
More data for this
Ligand-Target Pair
Lysine-specific demethylase 5A (KDM5A(aa 1-1090)-Flag)


(Homo sapiens (Human))
BDBM191597
PNG
(3-((1-(2-(4,4-difluoropiperidin-1-yl)ethyl)-5-fluo...)
Show SMILES OC(=O)c1ccncc1Nc1nn(CCN2CCC(F)(F)CC2)c2ccc(F)cc12
Show InChI InChI=1S/C20H20F3N5O2/c21-13-1-2-17-15(11-13)18(25-16-12-24-6-3-14(16)19(29)30)26-28(17)10-9-27-7-4-20(22,23)5-8-27/h1-3,6,11-12H,4-5,7-10H2,(H,25,26)(H,29,30)
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n/an/a 74n/an/an/an/a7.225



Emory University



Assay Description
Reactions were performed in 50 mM HEPES [pH 7.2 for KDM5 or pH 7.5 for KDM4A(1-350)] containing 0.01% BSA and 0.01% Tween-20. To each well, 3 μL...


Cell Chem Biol 23: 769-81 (2016)


Article DOI: 10.1016/j.chembiol.2016.06.006
BindingDB Entry DOI: 10.7270/Q2BZ64VH
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Lysine-specific demethylase 5C


(Homo sapiens (Human))
BDBM191598
PNG
(2-(((2-((2-(dimethylamino)ethyl)(ethyl)amino)-2-ox...)
Show SMILES CCN(CCN(C)C)C(=O)CNCc1cc(ccn1)C(O)=O
Show InChI InChI=1S/C15H24N4O3/c1-4-19(8-7-18(2)3)14(20)11-16-10-13-9-12(15(21)22)5-6-17-13/h5-6,9,16H,4,7-8,10-11H2,1-3H3,(H,21,22)
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n/an/a 100n/an/an/an/an/an/a



Emory University



Assay Description
Demethylase reactions and AlphaScreen assays were performed as described (Sayegh et al., 2013), with a few exceptions. All demethylase buffers contai...


Cell Chem Biol 23: 769-81 (2016)


Article DOI: 10.1016/j.chembiol.2016.06.006
BindingDB Entry DOI: 10.7270/Q2BZ64VH
More data for this
Ligand-Target Pair
Purinergic receptor P2Y12


(Homo sapiens (Human))
BDBM50423389
PNG
(CHEMBL250832)
Show SMILES CCCCNc1nc(SCCC)nc2n(cnc12)[C@@H]1O[C@H](\C=C\C(=O)N[C@@H](CC(O)=O)C(O)=O)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C23H32N6O8S/c1-3-5-8-24-19-16-20(28-23(27-19)38-9-4-2)29(11-25-16)21-18(34)17(33)13(37-21)6-7-14(30)26-12(22(35)36)10-15(31)32/h6-7,11-13,17-18,21,33-34H,3-5,8-10H2,1-2H3,(H,26,30)(H,31,32)(H,35,36)(H,24,27,28)/b7-6+/t12-,13+,17+,18+,21+/m0/s1
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n/an/a 100n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Antagonist activity at human P2Y12 receptor assessed as ADP-induced human platelet aggregation


Bioorg Med Chem Lett 17: 6013-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.057
BindingDB Entry DOI: 10.7270/Q2JD4Z2Q
More data for this
Ligand-Target Pair
Lysine-specific demethylase 5B


(Homo sapiens (Human))
BDBM191596
PNG
(6-isopropyl-5-methyl-7-oxo-4,7-dihydropyrazolo[1,5...)
Show SMILES CC(C)c1c(C)[nH]c2c(cnn2c1=O)C#N
Show InChI InChI=1S/C11H12N4O/c1-6(2)9-7(3)14-10-8(4-12)5-13-15(10)11(9)16/h5-6,14H,1-3H3
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n/an/a 110n/an/an/an/a7.225



Emory University



Assay Description
Reactions were performed in 50 mM HEPES [pH 7.2 for KDM5 or pH 7.5 for KDM4A(1-350)] containing 0.01% BSA and 0.01% Tween-20. To each well, 3 μL...


Cell Chem Biol 23: 769-81 (2016)


Article DOI: 10.1016/j.chembiol.2016.06.006
BindingDB Entry DOI: 10.7270/Q2BZ64VH
More data for this
Ligand-Target Pair
Lysine-specific demethylase 5B


(Homo sapiens (Human))
BDBM50396019
PNG
(4'-(phenethylcarbamoyl)-[2,2'-bipyridine]-...)
Show SMILES OC(=O)c1ccnc(c1)-c1cc(ccn1)C(=O)NCCc1ccccc1
Show InChI InChI=1S/C20H17N3O3/c24-19(23-9-6-14-4-2-1-3-5-14)15-7-10-21-17(12-15)18-13-16(20(25)26)8-11-22-18/h1-5,7-8,10-13H,6,9H2,(H,23,24)(H,25,26)
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n/an/a 120n/an/an/an/a7.225



Emory University



Assay Description
Reactions were performed in 50 mM HEPES [pH 7.2 for KDM5 or pH 7.5 for KDM4A(1-350)] containing 0.01% BSA and 0.01% Tween-20. To each well, 3 μL...


Cell Chem Biol 23: 769-81 (2016)


Article DOI: 10.1016/j.chembiol.2016.06.006
BindingDB Entry DOI: 10.7270/Q2BZ64VH
More data for this
Ligand-Target Pair
Lysine-specific demethylase 5C


(Homo sapiens (Human))
BDBM50396019
PNG
(4'-(phenethylcarbamoyl)-[2,2'-bipyridine]-...)
Show SMILES OC(=O)c1ccnc(c1)-c1cc(ccn1)C(=O)NCCc1ccccc1
Show InChI InChI=1S/C20H17N3O3/c24-19(23-9-6-14-4-2-1-3-5-14)15-7-10-21-17(12-15)18-13-16(20(25)26)8-11-22-18/h1-5,7-8,10-13H,6,9H2,(H,23,24)(H,25,26)
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n/an/a 129n/an/an/an/a7.225



Emory University



Assay Description
Reactions were performed in 50 mM HEPES [pH 7.2 for KDM5 or pH 7.5 for KDM4A(1-350)] containing 0.01% BSA and 0.01% Tween-20. To each well, 3 μL...


Cell Chem Biol 23: 769-81 (2016)


Article DOI: 10.1016/j.chembiol.2016.06.006
BindingDB Entry DOI: 10.7270/Q2BZ64VH
More data for this
Ligand-Target Pair
Lysine-specific demethylase 5B


(Homo sapiens (Human))
BDBM191598
PNG
(2-(((2-((2-(dimethylamino)ethyl)(ethyl)amino)-2-ox...)
Show SMILES CCN(CCN(C)C)C(=O)CNCc1cc(ccn1)C(O)=O
Show InChI InChI=1S/C15H24N4O3/c1-4-19(8-7-18(2)3)14(20)11-16-10-13-9-12(15(21)22)5-6-17-13/h5-6,9,16H,4,7-8,10-11H2,1-3H3,(H,21,22)
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n/an/a 160n/an/an/an/an/an/a



Emory University



Assay Description
Demethylase reactions and AlphaScreen assays were performed as described (Sayegh et al., 2013), with a few exceptions. All demethylase buffers contai...


Cell Chem Biol 23: 769-81 (2016)


Article DOI: 10.1016/j.chembiol.2016.06.006
BindingDB Entry DOI: 10.7270/Q2BZ64VH
More data for this
Ligand-Target Pair
Glutamate racemase


(Helicobacter pylori)
BDBM50262059
PNG
(2-((6-chloroquinolin-4-yl)methyl)-7-(cyclopropylme...)
Show SMILES Cn1cc(nc1-c1n(Cc2ccnc3ccc(Cl)cc23)nc2n(CC3CC3)c(=O)n(C)c(=O)c12)S(C)(=O)=O
Show InChI InChI=1S/C25H24ClN7O4S/c1-30-13-19(38(3,36)37)28-23(30)21-20-22(32(11-14-4-5-14)25(35)31(2)24(20)34)29-33(21)12-15-8-9-27-18-7-6-16(26)10-17(15)18/h6-10,13-14H,4-5,11-12H2,1-3H3
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n/an/a 160n/an/an/an/an/an/a



AstraZeneca R&D Boston

Curated by ChEMBL


Assay Description
Inhibition of Helicobacter pylori MurI


Bioorg Med Chem Lett 18: 4716-22 (2008)


Article DOI: 10.1016/j.bmcl.2008.06.092
BindingDB Entry DOI: 10.7270/Q2N29WSP
More data for this
Ligand-Target Pair
Lysine-specific demethylase 5B


(Homo sapiens (Human))
BDBM191600
PNG
(2-(5-((4-chloro-2-methylbenzyl)oxy)-1Hpyrazol-1-yl...)
Show SMILES Cc1cc(Cl)ccc1COc1ccnn1-c1cc(ccn1)C(O)=O
Show InChI InChI=1S/C17H14ClN3O3/c1-11-8-14(18)3-2-13(11)10-24-16-5-7-20-21(16)15-9-12(17(22)23)4-6-19-15/h2-9H,10H2,1H3,(H,22,23)
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n/an/a 175n/an/an/an/a7.225



Emory University



Assay Description
Reactions were performed in 50 mM HEPES [pH 7.2 for KDM5 or pH 7.5 for KDM4A(1-350)] containing 0.01% BSA and 0.01% Tween-20. To each well, 3 μL...


Cell Chem Biol 23: 769-81 (2016)


Article DOI: 10.1016/j.chembiol.2016.06.006
BindingDB Entry DOI: 10.7270/Q2BZ64VH
More data for this
Ligand-Target Pair
Lysine-specific demethylase 5B


(Homo sapiens (Human))
BDBM191601
PNG
(3-(2-(4-chlorophenyl)acetamido)isonicotinic acid (...)
Show SMILES OC(=O)c1ccncc1NC(=O)Cc1ccc(Cl)cc1
Show InChI InChI=1S/C14H11ClN2O3/c15-10-3-1-9(2-4-10)7-13(18)17-12-8-16-6-5-11(12)14(19)20/h1-6,8H,7H2,(H,17,18)(H,19,20)
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n/an/a 177n/an/an/an/a7.225



Emory University



Assay Description
Reactions were performed in 50 mM HEPES [pH 7.2 for KDM5 or pH 7.5 for KDM4A(1-350)] containing 0.01% BSA and 0.01% Tween-20. To each well, 3 μL...


Cell Chem Biol 23: 769-81 (2016)


Article DOI: 10.1016/j.chembiol.2016.06.006
BindingDB Entry DOI: 10.7270/Q2BZ64VH
More data for this
Ligand-Target Pair
Lysine-specific demethylase 5C


(Homo sapiens (Human))
BDBM191597
PNG
(3-((1-(2-(4,4-difluoropiperidin-1-yl)ethyl)-5-fluo...)
Show SMILES OC(=O)c1ccncc1Nc1nn(CCN2CCC(F)(F)CC2)c2ccc(F)cc12
Show InChI InChI=1S/C20H20F3N5O2/c21-13-1-2-17-15(11-13)18(25-16-12-24-6-3-14(16)19(29)30)26-28(17)10-9-27-7-4-20(22,23)5-8-27/h1-3,6,11-12H,4-5,7-10H2,(H,25,26)(H,29,30)
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n/an/a 180n/an/an/an/a7.225



Emory University



Assay Description
Reactions were performed in 50 mM HEPES [pH 7.2 for KDM5 or pH 7.5 for KDM4A(1-350)] containing 0.01% BSA and 0.01% Tween-20. To each well, 3 μL...


Cell Chem Biol 23: 769-81 (2016)


Article DOI: 10.1016/j.chembiol.2016.06.006
BindingDB Entry DOI: 10.7270/Q2BZ64VH
More data for this
Ligand-Target Pair
Lysine-specific demethylase 5A (KDM5A(aa 1-1090)-Flag)


(Homo sapiens (Human))
BDBM191600
PNG
(2-(5-((4-chloro-2-methylbenzyl)oxy)-1Hpyrazol-1-yl...)
Show SMILES Cc1cc(Cl)ccc1COc1ccnn1-c1cc(ccn1)C(O)=O
Show InChI InChI=1S/C17H14ClN3O3/c1-11-8-14(18)3-2-13(11)10-24-16-5-7-20-21(16)15-9-12(17(22)23)4-6-19-15/h2-9H,10H2,1H3,(H,22,23)
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n/an/a 240n/an/an/an/a7.225



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Assay Description
Reactions were performed in 50 mM HEPES [pH 7.2 for KDM5 or pH 7.5 for KDM4A(1-350)] containing 0.01% BSA and 0.01% Tween-20. To each well, 3 μL...


Cell Chem Biol 23: 769-81 (2016)


Article DOI: 10.1016/j.chembiol.2016.06.006
BindingDB Entry DOI: 10.7270/Q2BZ64VH
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Lysine-specific demethylase 5A (KDM5A(aa 1-1090)-Flag)


(Homo sapiens (Human))
BDBM191601
PNG
(3-(2-(4-chlorophenyl)acetamido)isonicotinic acid (...)
Show SMILES OC(=O)c1ccncc1NC(=O)Cc1ccc(Cl)cc1
Show InChI InChI=1S/C14H11ClN2O3/c15-10-3-1-9(2-4-10)7-13(18)17-12-8-16-6-5-11(12)14(19)20/h1-6,8H,7H2,(H,17,18)(H,19,20)
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n/an/a 300n/an/an/an/a7.225



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Assay Description
Reactions were performed in 50 mM HEPES [pH 7.2 for KDM5 or pH 7.5 for KDM4A(1-350)] containing 0.01% BSA and 0.01% Tween-20. To each well, 3 μL...


Cell Chem Biol 23: 769-81 (2016)


Article DOI: 10.1016/j.chembiol.2016.06.006
BindingDB Entry DOI: 10.7270/Q2BZ64VH
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Lysine-specific demethylase 5A (KDM5A(aa 1-1090)-Flag)


(Homo sapiens (Human))
BDBM191599
PNG
(KDOAM-21 | ethyl 2-(((2-((2-(dimethylamino)ethyl)(...)
Show SMILES CCOC(=O)c1ccnc(CNCC(=O)N(CC)CCN(C)C)c1
Show InChI InChI=1S/C17H28N4O3/c1-5-21(10-9-20(3)4)16(22)13-18-12-15-11-14(7-8-19-15)17(23)24-6-2/h7-8,11,18H,5-6,9-10,12-13H2,1-4H3
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n/an/a 303n/an/an/an/a7.225



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Assay Description
Reactions were performed in 50 mM HEPES [pH 7.2 for KDM5 or pH 7.5 for KDM4A(1-350)] containing 0.01% BSA and 0.01% Tween-20. To each well, 3 μL...


Cell Chem Biol 23: 769-81 (2016)


Article DOI: 10.1016/j.chembiol.2016.06.006
BindingDB Entry DOI: 10.7270/Q2BZ64VH
More data for this
Ligand-Target Pair
Lysine-specific demethylase 5B


(Homo sapiens (Human))
BDBM191599
PNG
(KDOAM-21 | ethyl 2-(((2-((2-(dimethylamino)ethyl)(...)
Show SMILES CCOC(=O)c1ccnc(CNCC(=O)N(CC)CCN(C)C)c1
Show InChI InChI=1S/C17H28N4O3/c1-5-21(10-9-20(3)4)16(22)13-18-12-15-11-14(7-8-19-15)17(23)24-6-2/h7-8,11,18H,5-6,9-10,12-13H2,1-4H3
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Assay Description
Reactions were performed in 50 mM HEPES [pH 7.2 for KDM5 or pH 7.5 for KDM4A(1-350)] containing 0.01% BSA and 0.01% Tween-20. To each well, 3 μL...


Cell Chem Biol 23: 769-81 (2016)


Article DOI: 10.1016/j.chembiol.2016.06.006
BindingDB Entry DOI: 10.7270/Q2BZ64VH
More data for this
Ligand-Target Pair
Lysine-specific demethylase 5B (KDM5B(aa 1-755)ΔAP)


(Homo sapiens (Human))
BDBM191597
PNG
(3-((1-(2-(4,4-difluoropiperidin-1-yl)ethyl)-5-fluo...)
Show SMILES OC(=O)c1ccncc1Nc1nn(CCN2CCC(F)(F)CC2)c2ccc(F)cc12
Show InChI InChI=1S/C20H20F3N5O2/c21-13-1-2-17-15(11-13)18(25-16-12-24-6-3-14(16)19(29)30)26-28(17)10-9-27-7-4-20(22,23)5-8-27/h1-3,6,11-12H,4-5,7-10H2,(H,25,26)(H,29,30)
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Assay Description
For inhibition assays, powders of inhibitor compounds were dissolved in 100% (v/v) DMSO to give a 20 or 50 mM concentration and stored at -20 C unti...


Cell Chem Biol 23: 769-81 (2016)


Article DOI: 10.1016/j.chembiol.2016.06.006
BindingDB Entry DOI: 10.7270/Q2BZ64VH
More data for this
Ligand-Target Pair
Lysine-specific demethylase 5B (KDM5B(aa 1-755)ΔAP)


(Homo sapiens (Human))
BDBM191596
PNG
(6-isopropyl-5-methyl-7-oxo-4,7-dihydropyrazolo[1,5...)
Show SMILES CC(C)c1c(C)[nH]c2c(cnn2c1=O)C#N
Show InChI InChI=1S/C11H12N4O/c1-6(2)9-7(3)14-10-8(4-12)5-13-15(10)11(9)16/h5-6,14H,1-3H3
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Assay Description
For inhibition assays, powders of inhibitor compounds were dissolved in 100% (v/v) DMSO to give a 20 or 50 mM concentration and stored at -20 C unti...


Cell Chem Biol 23: 769-81 (2016)


Article DOI: 10.1016/j.chembiol.2016.06.006
BindingDB Entry DOI: 10.7270/Q2BZ64VH
More data for this
Ligand-Target Pair
Lysine-specific demethylase 5A (KDM5A(aa 1-1090)-Flag)


(Homo sapiens (Human))
BDBM191596
PNG
(6-isopropyl-5-methyl-7-oxo-4,7-dihydropyrazolo[1,5...)
Show SMILES CC(C)c1c(C)[nH]c2c(cnn2c1=O)C#N
Show InChI InChI=1S/C11H12N4O/c1-6(2)9-7(3)14-10-8(4-12)5-13-15(10)11(9)16/h5-6,14H,1-3H3
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n/an/a 490n/an/an/an/a7.225



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Assay Description
Reactions were performed in 50 mM HEPES [pH 7.2 for KDM5 or pH 7.5 for KDM4A(1-350)] containing 0.01% BSA and 0.01% Tween-20. To each well, 3 μL...


Cell Chem Biol 23: 769-81 (2016)


Article DOI: 10.1016/j.chembiol.2016.06.006
BindingDB Entry DOI: 10.7270/Q2BZ64VH
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Lysine-specific demethylase 5C


(Homo sapiens (Human))
BDBM191599
PNG
(KDOAM-21 | ethyl 2-(((2-((2-(dimethylamino)ethyl)(...)
Show SMILES CCOC(=O)c1ccnc(CNCC(=O)N(CC)CCN(C)C)c1
Show InChI InChI=1S/C17H28N4O3/c1-5-21(10-9-20(3)4)16(22)13-18-12-15-11-14(7-8-19-15)17(23)24-6-2/h7-8,11,18H,5-6,9-10,12-13H2,1-4H3
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Assay Description
Reactions were performed in 50 mM HEPES [pH 7.2 for KDM5 or pH 7.5 for KDM4A(1-350)] containing 0.01% BSA and 0.01% Tween-20. To each well, 3 μL...


Cell Chem Biol 23: 769-81 (2016)


Article DOI: 10.1016/j.chembiol.2016.06.006
BindingDB Entry DOI: 10.7270/Q2BZ64VH
More data for this
Ligand-Target Pair
Lysine-specific demethylase 5A (KDM5A(aa 1-1090)-Flag)


(Homo sapiens (Human))
BDBM191602
PNG
(3-((1-methyl-1Hpyrrolo[2,3-b]pyridin-3-yl)amino)is...)
Show SMILES Cn1cc(Nc2cnccc2C(O)=O)c2cccnc12
Show InChI InChI=1S/C14H12N4O2/c1-18-8-12(9-3-2-5-16-13(9)18)17-11-7-15-6-4-10(11)14(19)20/h2-8,17H,1H3,(H,19,20)
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Assay Description
Reactions were performed in 50 mM HEPES [pH 7.2 for KDM5 or pH 7.5 for KDM4A(1-350)] containing 0.01% BSA and 0.01% Tween-20. To each well, 3 μL...


Cell Chem Biol 23: 769-81 (2016)


Article DOI: 10.1016/j.chembiol.2016.06.006
BindingDB Entry DOI: 10.7270/Q2BZ64VH
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Lysine-specific demethylase 5B (KDM5B(aa 1-755)ΔAP)


(Homo sapiens (Human))
BDBM191596
PNG
(6-isopropyl-5-methyl-7-oxo-4,7-dihydropyrazolo[1,5...)
Show SMILES CC(C)c1c(C)[nH]c2c(cnn2c1=O)C#N
Show InChI InChI=1S/C11H12N4O/c1-6(2)9-7(3)14-10-8(4-12)5-13-15(10)11(9)16/h5-6,14H,1-3H3
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Assay Description
For inhibition assays, powders of inhibitor compounds were dissolved in 100% (v/v) DMSO to give a 20 or 50 mM concentration and stored at -20 C unti...


Cell Chem Biol 23: 769-81 (2016)


Article DOI: 10.1016/j.chembiol.2016.06.006
BindingDB Entry DOI: 10.7270/Q2BZ64VH
More data for this
Ligand-Target Pair
Lysine-specific demethylase 5B


(Homo sapiens (Human))
BDBM191602
PNG
(3-((1-methyl-1Hpyrrolo[2,3-b]pyridin-3-yl)amino)is...)
Show SMILES Cn1cc(Nc2cnccc2C(O)=O)c2cccnc12
Show InChI InChI=1S/C14H12N4O2/c1-18-8-12(9-3-2-5-16-13(9)18)17-11-7-15-6-4-10(11)14(19)20/h2-8,17H,1H3,(H,19,20)
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Assay Description
Reactions were performed in 50 mM HEPES [pH 7.2 for KDM5 or pH 7.5 for KDM4A(1-350)] containing 0.01% BSA and 0.01% Tween-20. To each well, 3 μL...


Cell Chem Biol 23: 769-81 (2016)


Article DOI: 10.1016/j.chembiol.2016.06.006
BindingDB Entry DOI: 10.7270/Q2BZ64VH
More data for this
Ligand-Target Pair
Lysine-specific demethylase 5B (KDM5B(aa 1-755)ΔAP)


(Homo sapiens (Human))
BDBM191597
PNG
(3-((1-(2-(4,4-difluoropiperidin-1-yl)ethyl)-5-fluo...)
Show SMILES OC(=O)c1ccncc1Nc1nn(CCN2CCC(F)(F)CC2)c2ccc(F)cc12
Show InChI InChI=1S/C20H20F3N5O2/c21-13-1-2-17-15(11-13)18(25-16-12-24-6-3-14(16)19(29)30)26-28(17)10-9-27-7-4-20(22,23)5-8-27/h1-3,6,11-12H,4-5,7-10H2,(H,25,26)(H,29,30)
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Assay Description
For inhibition assays, powders of inhibitor compounds were dissolved in 100% (v/v) DMSO to give a 20 or 50 mM concentration and stored at -20 C unti...


Cell Chem Biol 23: 769-81 (2016)


Article DOI: 10.1016/j.chembiol.2016.06.006
BindingDB Entry DOI: 10.7270/Q2BZ64VH
More data for this
Ligand-Target Pair
Lysine-specific demethylase 5C


(Homo sapiens (Human))
BDBM191600
PNG
(2-(5-((4-chloro-2-methylbenzyl)oxy)-1Hpyrazol-1-yl...)
Show SMILES Cc1cc(Cl)ccc1COc1ccnn1-c1cc(ccn1)C(O)=O
Show InChI InChI=1S/C17H14ClN3O3/c1-11-8-14(18)3-2-13(11)10-24-16-5-7-20-21(16)15-9-12(17(22)23)4-6-19-15/h2-9H,10H2,1H3,(H,22,23)
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Assay Description
Reactions were performed in 50 mM HEPES [pH 7.2 for KDM5 or pH 7.5 for KDM4A(1-350)] containing 0.01% BSA and 0.01% Tween-20. To each well, 3 μL...


Cell Chem Biol 23: 769-81 (2016)


Article DOI: 10.1016/j.chembiol.2016.06.006
BindingDB Entry DOI: 10.7270/Q2BZ64VH
More data for this
Ligand-Target Pair
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