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Compile Data Set for Download or QSAR

Found 321 hits with Last Name = 'lindon' and Initial = 'm'   
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
Histone acetyltransferase KAT2A/KAT2B


(Homo sapiens (Human))
BDBM50234923
PNG
(CHEMBL4069412)
Show SMILES CN1C[C@@H](C[C@@H](C1)c1ccccc1)Nc1cnn(C)c(=O)c1Br |r|
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1.30n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL




J Med Chem 60: 695-709 (2017)


BindingDB Entry DOI: 10.7270/Q2W09863
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Histone acetyltransferase KAT2A/KAT2B


(Homo sapiens (Human))
BDBM50234923
PNG
(CHEMBL4069412)
Show SMILES CN1C[C@@H](C[C@@H](C1)c1ccccc1)Nc1cnn(C)c(=O)c1Br |r|
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1.30n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL




J Med Chem 60: 695-709 (2017)


BindingDB Entry DOI: 10.7270/Q2W09863
More data for this
Ligand-Target Pair
Histone acetyltransferase KAT2A/KAT2B


(Homo sapiens (Human))
BDBM50234923
PNG
(CHEMBL4069412)
Show SMILES CN1C[C@@H](C[C@@H](C1)c1ccccc1)Nc1cnn(C)c(=O)c1Br |r|
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1.40n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL




J Med Chem 60: 695-709 (2017)


BindingDB Entry DOI: 10.7270/Q2W09863
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Histone acetyltransferase KAT2A/KAT2B


(Homo sapiens (Human))
BDBM50234923
PNG
(CHEMBL4069412)
Show SMILES CN1C[C@@H](C[C@@H](C1)c1ccccc1)Nc1cnn(C)c(=O)c1Br |r|
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1.40n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL




J Med Chem 60: 695-709 (2017)


BindingDB Entry DOI: 10.7270/Q2W09863
More data for this
Ligand-Target Pair
Bromodomain and PHD finger-containing protein 3


(Homo sapiens (Human))
BDBM50234923
PNG
(CHEMBL4069412)
Show SMILES CN1C[C@@H](C[C@@H](C1)c1ccccc1)Nc1cnn(C)c(=O)c1Br |r|
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100n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL




J Med Chem 60: 695-709 (2017)


BindingDB Entry DOI: 10.7270/Q2W09863
More data for this
Ligand-Target Pair
Gamma-Secretase Subunit APH-1A/Gamma-Secretase Subunit PEN-2/Gamma-Secretase Subunit Presenilin-1/Gamma-secretase subunit APH-1B/Nicastrin /Presenilin 2


(Homo sapiens (Human))
BDBM50157959
PNG
(5-Chloro-thiophene-2-sulfonic acid [5-((E)-3-morph...)
Show SMILES Clc1ccc(s1)S(=O)(=O)NC1C2CCC1Cc1cc(\C=C\CN3CCOCC3)ccc1C2 |THB:17:16:10:12.13,9:10:16.30.15.31:12.13,29:30:10:12.13|
Show InChI InChI=1S/C24H29ClN2O3S2/c25-22-7-8-23(31-22)32(28,29)26-24-19-5-6-20(24)16-21-14-17(3-4-18(21)15-19)2-1-9-27-10-12-30-13-11-27/h1-4,7-8,14,19-20,24,26H,5-6,9-13,15-16H2/b2-1+
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n/an/a 1n/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory concentration against Gamma-secretase in whole cell inhibition assay using SH-SY5Y cells


Bioorg Med Chem Lett 15: 373-8 (2004)


Article DOI: 10.1016/j.bmcl.2004.10.062
BindingDB Entry DOI: 10.7270/Q2445KZQ
More data for this
Ligand-Target Pair
Gamma-Secretase Subunit APH-1A/Gamma-Secretase Subunit PEN-2/Gamma-Secretase Subunit Presenilin-1/Gamma-secretase subunit APH-1B/Nicastrin /Presenilin 2


(Homo sapiens (Human))
BDBM50157959
PNG
(5-Chloro-thiophene-2-sulfonic acid [5-((E)-3-morph...)
Show SMILES Clc1ccc(s1)S(=O)(=O)NC1C2CCC1Cc1cc(\C=C\CN3CCOCC3)ccc1C2 |THB:17:16:10:12.13,9:10:16.30.15.31:12.13,29:30:10:12.13|
Show InChI InChI=1S/C24H29ClN2O3S2/c25-22-7-8-23(31-22)32(28,29)26-24-19-5-6-20(24)16-21-14-17(3-4-18(21)15-19)2-1-9-27-10-12-30-13-11-27/h1-4,7-8,14,19-20,24,26H,5-6,9-13,15-16H2/b2-1+
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n/an/a 5n/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory concentration against Gamma-secretase in whole cell inhibition assay using SH-SY5Y cells


Bioorg Med Chem Lett 15: 373-8 (2004)


Article DOI: 10.1016/j.bmcl.2004.10.062
BindingDB Entry DOI: 10.7270/Q2445KZQ
More data for this
Ligand-Target Pair
Gamma-Secretase Subunit APH-1A/Gamma-Secretase Subunit PEN-2/Gamma-Secretase Subunit Presenilin-1/Gamma-secretase subunit APH-1B/Nicastrin /Presenilin 2


(Homo sapiens (Human))
BDBM50158012
PNG
(CHEMBL183351 | N-[13-(5-Chloro-thiophene-2-sulfony...)
Show SMILES Clc1ccc(s1)S(=O)(=O)NC1C2CCC1Cc1cc(NC(=O)CN3CCN(CC3)c3ccccc3)ccc1C2 |THB:9:10:16.37.15.38:13.12,17:16:10:13.12,36:37:10:13.12|
Show InChI InChI=1S/C29H33ClN4O3S2/c30-26-10-11-28(38-26)39(36,37)32-29-21-6-7-22(29)17-23-18-24(9-8-20(23)16-21)31-27(35)19-33-12-14-34(15-13-33)25-4-2-1-3-5-25/h1-5,8-11,18,21-22,29,32H,6-7,12-17,19H2,(H,31,35)
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n/an/a 5n/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory concentration against Gamma-secretase in whole cell inhibition assay using SH-SY5Y cells


Bioorg Med Chem Lett 15: 373-8 (2004)


Article DOI: 10.1016/j.bmcl.2004.10.062
BindingDB Entry DOI: 10.7270/Q2445KZQ
More data for this
Ligand-Target Pair
Gamma-Secretase Subunit APH-1A/Gamma-Secretase Subunit PEN-2/Gamma-Secretase Subunit Presenilin-1/Gamma-secretase subunit APH-1B/Nicastrin /Presenilin 2


(Homo sapiens (Human))
BDBM50157998
PNG
(5-Chloro-thiophene-2-sulfonic acid [5-(2-morpholin...)
Show SMILES Clc1ccc(s1)S(=O)(=O)NC1C2CCC1Cc1cc(OCCN3CCOCC3)ccc1C2 |THB:17:16:10:13.12,9:10:16.30.15.31:13.12,29:30:10:13.12|
Show InChI InChI=1S/C23H29ClN2O4S2/c24-21-5-6-22(31-21)32(27,28)25-23-17-1-2-18(23)14-19-15-20(4-3-16(19)13-17)30-12-9-26-7-10-29-11-8-26/h3-6,15,17-18,23,25H,1-2,7-14H2
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n/an/a 5n/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory concentration against Gamma-secretase in whole cell inhibition assay using SH-SY5Y cells


Bioorg Med Chem Lett 15: 373-8 (2004)


Article DOI: 10.1016/j.bmcl.2004.10.062
BindingDB Entry DOI: 10.7270/Q2445KZQ
More data for this
Ligand-Target Pair
Gamma-Secretase Subunit APH-1A/Gamma-Secretase Subunit PEN-2/Gamma-Secretase Subunit Presenilin-1/Gamma-secretase subunit APH-1B/Nicastrin /Presenilin 2


(Homo sapiens (Human))
BDBM50158017
PNG
(CHEMBL180384 | N-[13-(5-Chloro-thiophene-2-sulfony...)
Show SMILES Clc1ccc(s1)S(=O)(=O)NC1C2CCC1Cc1cc(NC(=O)CN3CCCCC3)ccc1C2 |THB:17:16:10:13.12,9:10:16.31.15.32:13.12,30:31:10:13.12|
Show InChI InChI=1S/C24H30ClN3O3S2/c25-21-8-9-23(32-21)33(30,31)27-24-17-4-5-18(24)13-19-14-20(7-6-16(19)12-17)26-22(29)15-28-10-2-1-3-11-28/h6-9,14,17-18,24,27H,1-5,10-13,15H2,(H,26,29)
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n/an/a 6n/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory concentration against Gamma-secretase in whole cell inhibition assay using SH-SY5Y cells


Bioorg Med Chem Lett 15: 373-8 (2004)


Article DOI: 10.1016/j.bmcl.2004.10.062
BindingDB Entry DOI: 10.7270/Q2445KZQ
More data for this
Ligand-Target Pair
Gamma-Secretase Subunit APH-1A/Gamma-Secretase Subunit PEN-2/Gamma-Secretase Subunit Presenilin-1/Gamma-secretase subunit APH-1B/Nicastrin /Presenilin 2


(Homo sapiens (Human))
BDBM50158000
PNG
(CHEMBL183774 | N-[13-(5-Chloro-thiophene-2-sulfony...)
Show SMILES Clc1ccc(s1)S(=O)(=O)NC1C2CCC1Cc1cc(NC(=O)CN3CCOCC3)ccc1C2 |THB:17:16:10:13.12,9:10:16.31.15.32:13.12,30:31:10:13.12|
Show InChI InChI=1S/C23H28ClN3O4S2/c24-20-5-6-22(32-20)33(29,30)26-23-16-1-2-17(23)12-18-13-19(4-3-15(18)11-16)25-21(28)14-27-7-9-31-10-8-27/h3-6,13,16-17,23,26H,1-2,7-12,14H2,(H,25,28)
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n/an/a 7n/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory concentration against Gamma-secretase in whole cell inhibition assay using SH-SY5Y cells


Bioorg Med Chem Lett 15: 373-8 (2004)


Article DOI: 10.1016/j.bmcl.2004.10.062
BindingDB Entry DOI: 10.7270/Q2445KZQ
More data for this
Ligand-Target Pair
Gamma-Secretase Subunit APH-1A/Gamma-Secretase Subunit PEN-2/Gamma-Secretase Subunit Presenilin-1/Gamma-secretase subunit APH-1B/Nicastrin /Presenilin 2


(Homo sapiens (Human))
BDBM50157983
PNG
(CHEMBL183558 | N-[13-(5-Chloro-thiophene-2-sulfony...)
Show SMILES Clc1ccc(s1)S(=O)(=O)NC1C2CCC1Cc1cc(NC(=O)CN3CCCC3)ccc1C2 |THB:17:16:10:13.12,9:10:16.30.15.31:13.12,29:30:10:13.12|
Show InChI InChI=1S/C23H28ClN3O3S2/c24-20-7-8-22(31-20)32(29,30)26-23-16-3-4-17(23)12-18-13-19(6-5-15(18)11-16)25-21(28)14-27-9-1-2-10-27/h5-8,13,16-17,23,26H,1-4,9-12,14H2,(H,25,28)
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n/an/a 7n/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory concentration against Gamma-secretase in whole cell inhibition assay using SH-SY5Y cells


Bioorg Med Chem Lett 15: 373-8 (2004)


Article DOI: 10.1016/j.bmcl.2004.10.062
BindingDB Entry DOI: 10.7270/Q2445KZQ
More data for this
Ligand-Target Pair
Bromodomain-containing protein 9


(Homo sapiens (Human))
BDBM50148456
PNG
(CHEMBL3770188)
Show SMILES COc1ccc(cc1OC)-c1cn(C)c(=O)c2cc(sc12)C(=N)NC1CCS(=O)(=O)CC1
Show InChI InChI=1S/C22H25N3O5S2/c1-25-12-16(13-4-5-17(29-2)18(10-13)30-3)20-15(22(25)26)11-19(31-20)21(23)24-14-6-8-32(27,28)9-7-14/h4-5,10-12,14H,6-9H2,1-3H3,(H2,23,24)
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n/an/a 7.90n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of BRD9 (unknown origin) incubated in dark for 30 mins by TR-FRET assay


J Med Chem 59: 1425-39 (2016)


BindingDB Entry DOI: 10.7270/Q2MS3VMP
More data for this
Ligand-Target Pair
Bromodomain-containing protein 9


(Homo sapiens (Human))
BDBM50148387
PNG
(CHEMBL3769944)
Show SMILES CN(C)c1cccc(c1)-c1cn(C)c(=O)c2cc(sc12)C(=N)NC1CCS(=O)(=O)CC1
Show InChI InChI=1S/C22H26N4O3S2/c1-25(2)16-6-4-5-14(11-16)18-13-26(3)22(27)17-12-19(30-20(17)18)21(23)24-15-7-9-31(28,29)10-8-15/h4-6,11-13,15H,7-10H2,1-3H3,(H2,23,24)
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n/an/a 10n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of BRD9 (unknown origin) incubated in dark for 30 mins by TR-FRET assay


J Med Chem 59: 1425-39 (2016)


BindingDB Entry DOI: 10.7270/Q2MS3VMP
More data for this
Ligand-Target Pair
Gamma-Secretase Subunit APH-1A/Gamma-Secretase Subunit PEN-2/Gamma-Secretase Subunit Presenilin-1/Gamma-secretase subunit APH-1B/Nicastrin /Presenilin 2


(Homo sapiens (Human))
BDBM50157994
PNG
(CHEMBL183764 | Pyridine-2-carboxylic acid [13-(5-c...)
Show SMILES Clc1ccc(s1)S(=O)(=O)NC1C2CCC1Cc1cc(NC(=O)c3ccccn3)ccc1C2 |THB:9:10:16.30.15.31:12.13,17:16:10:12.13,29:30:10:12.13|
Show InChI InChI=1S/C23H22ClN3O3S2/c24-20-8-9-21(31-20)32(29,30)27-22-15-4-5-16(22)12-17-13-18(7-6-14(17)11-15)26-23(28)19-3-1-2-10-25-19/h1-3,6-10,13,15-16,22,27H,4-5,11-12H2,(H,26,28)
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n/an/a 12n/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory concentration against Gamma-secretase in whole cell inhibition assay using SH-SY5Y cells


Bioorg Med Chem Lett 15: 373-8 (2004)


Article DOI: 10.1016/j.bmcl.2004.10.062
BindingDB Entry DOI: 10.7270/Q2445KZQ
More data for this
Ligand-Target Pair
Bromodomain-containing protein 9


(Homo sapiens (Human))
BDBM50148386
PNG
(CHEMBL3769855)
Show SMILES COc1cccc(c1)-c1cn(C)c(=O)c2cc(sc12)C(=N)NC1CCS(=O)(=O)CC1
Show InChI InChI=1S/C21H23N3O4S2/c1-24-12-17(13-4-3-5-15(10-13)28-2)19-16(21(24)25)11-18(29-19)20(22)23-14-6-8-30(26,27)9-7-14/h3-5,10-12,14H,6-9H2,1-2H3,(H2,22,23)
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n/an/a 13n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of BRD9 (unknown origin) incubated in dark for 30 mins by TR-FRET assay


J Med Chem 59: 1425-39 (2016)


BindingDB Entry DOI: 10.7270/Q2MS3VMP
More data for this
Ligand-Target Pair
Histone acetyltransferase KAT2A/KAT2B


(Homo sapiens (Human))
BDBM50234932
PNG
(CHEMBL4103402 | US10239861, Example 20)
Show SMILES CC(C)C[C@H]1C[C@H](CN(C)C1)Nc1cnn(C)c(=O)c1Cl |r|
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GlaxoSmithKline

Curated by ChEMBL




J Med Chem 60: 695-709 (2017)


BindingDB Entry DOI: 10.7270/Q2W09863
More data for this
Ligand-Target Pair
Bromodomain-containing protein 9


(Homo sapiens (Human))
BDBM50148459
PNG
(CHEMBL3769688)
Show SMILES COc1ccc(cc1OC)-c1cn(C)c(=O)c2cc(sc12)C(=O)NC1CCS(=O)(=O)CC1
Show InChI InChI=1S/C22H24N2O6S2/c1-24-12-16(13-4-5-17(29-2)18(10-13)30-3)20-15(22(24)26)11-19(31-20)21(25)23-14-6-8-32(27,28)9-7-14/h4-5,10-12,14H,6-9H2,1-3H3,(H,23,25)
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GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of BRD9 (unknown origin) incubated in dark for 30 mins by TR-FRET assay


J Med Chem 59: 1425-39 (2016)


BindingDB Entry DOI: 10.7270/Q2MS3VMP
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Gamma-Secretase Subunit APH-1A/Gamma-Secretase Subunit PEN-2/Gamma-Secretase Subunit Presenilin-1/Gamma-secretase subunit APH-1B/Nicastrin /Presenilin 2


(Homo sapiens (Human))
BDBM50158009
PNG
(5-Chloro-thiophene-2-sulfonic acid [5-((E)-3-imida...)
Show SMILES Clc1ccc(s1)S(=O)(=O)NC1C2CCC1Cc1cc(\C=C\Cn3ccnc3)ccc1C2 |THB:9:10:16.29.15.30:12.13,17:16:10:12.13,28:29:10:12.13|
Show InChI InChI=1S/C23H24ClN3O2S2/c24-21-7-8-22(30-21)31(28,29)26-23-18-5-6-19(23)14-20-12-16(3-4-17(20)13-18)2-1-10-27-11-9-25-15-27/h1-4,7-9,11-12,15,18-19,23,26H,5-6,10,13-14H2/b2-1+
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n/an/a 15n/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory concentration against Gamma-secretase in whole cell inhibition assay using SH-SY5Y cells


Bioorg Med Chem Lett 15: 373-8 (2004)


Article DOI: 10.1016/j.bmcl.2004.10.062
BindingDB Entry DOI: 10.7270/Q2445KZQ
More data for this
Ligand-Target Pair
Bromodomain-containing protein 9


(Homo sapiens (Human))
BDBM50148385
PNG
(CHEMBL3770949)
Show SMILES Cn1cc(-c2cccc(c2)C(F)(F)F)c2sc(cc2c1=O)C(=N)NC1CCS(=O)(=O)CC1
Show InChI InChI=1S/C21H20F3N3O3S2/c1-27-11-16(12-3-2-4-13(9-12)21(22,23)24)18-15(20(27)28)10-17(31-18)19(25)26-14-5-7-32(29,30)8-6-14/h2-4,9-11,14H,5-8H2,1H3,(H2,25,26)
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n/an/a 16n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of BRD9 (unknown origin) incubated in dark for 30 mins by TR-FRET assay


J Med Chem 59: 1425-39 (2016)


BindingDB Entry DOI: 10.7270/Q2MS3VMP
More data for this
Ligand-Target Pair
Gamma-Secretase Subunit APH-1A/Gamma-Secretase Subunit PEN-2/Gamma-Secretase Subunit Presenilin-1/Gamma-secretase subunit APH-1B/Nicastrin /Presenilin 2


(Homo sapiens (Human))
BDBM50158018
PNG
((13-Benzenesulfonylamino-tricyclo[8.2.1.0*3,8*]tri...)
Show SMILES Clc1ccc(COC(=O)Nc2ccc3CC4CCC(Cc3c2)C4NS(=O)(=O)c2ccccc2)cc1 |TLB:12:13:22:16.17,21:20:22:16.17,THB:23:22:20.13.19.14:16.17|
Show InChI InChI=1S/C27H27ClN2O4S/c28-23-11-6-18(7-12-23)17-34-27(31)29-24-13-10-19-14-20-8-9-21(15-22(19)16-24)26(20)30-35(32,33)25-4-2-1-3-5-25/h1-7,10-13,16,20-21,26,30H,8-9,14-15,17H2,(H,29,31)
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n/an/a 16n/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory concentration against Gamma-secretase in whole cell inhibition assay using SH-SY5Y cells


Bioorg Med Chem Lett 15: 373-8 (2004)


Article DOI: 10.1016/j.bmcl.2004.10.062
BindingDB Entry DOI: 10.7270/Q2445KZQ
More data for this
Ligand-Target Pair
Histone acetyltransferase KAT2A/KAT2B


(Homo sapiens (Human))
BDBM311486
PNG
(CHEM-US-00192 | US10155764, Example 65B)
Show SMILES C[C@@H](Nc1nn(C)c(=O)c2cccnc12)[C@H](N(C)C)c1ccccc1 |r|
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n/an/a 19n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL




J Med Chem 60: 695-709 (2017)


BindingDB Entry DOI: 10.7270/Q2W09863
More data for this
Ligand-Target Pair
C-C chemokine receptor type 8


(Homo sapiens (Human))
BDBM50423246
PNG
(CHEMBL245568 | SB-649701)
Show SMILES COc1ccc2nccc([C@@H]3CN(C4CCN(Cc5cc6ccccc6[nH]5)CC4)C(=O)O3)c2c1
Show InChI InChI=1S/C27H28N4O3/c1-33-21-6-7-25-23(15-21)22(8-11-28-25)26-17-31(27(32)34-26)20-9-12-30(13-10-20)16-19-14-18-4-2-3-5-24(18)29-19/h2-8,11,14-15,20,26,29H,9-10,12-13,16-17H2,1H3/t26-/m0/s1
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n/an/a 20n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant CCR8 expressed in RBL cells assessed as inhibition of I-309-induced intracellular calcium mobilization by FL...


Bioorg Med Chem Lett 17: 1722-5 (2007)


Article DOI: 10.1016/j.bmcl.2006.12.076
BindingDB Entry DOI: 10.7270/Q2668FG7
More data for this
Ligand-Target Pair
Gamma-Secretase Subunit APH-1A/Gamma-Secretase Subunit PEN-2/Gamma-Secretase Subunit Presenilin-1/Gamma-secretase subunit APH-1B/Nicastrin /Presenilin 2


(Homo sapiens (Human))
BDBM50157975
PNG
(5-Chloro-thiophene-2-sulfonic acid {5-[(E)-3-(4-ph...)
Show SMILES Clc1ccc(s1)S(=O)(=O)NC1C2CCC1Cc1cc(\C=C\CN3CCN(CC3)c3ccccc3)ccc1C2 |THB:9:10:16.36.15.37:12.13,17:16:10:12.13,35:36:10:12.13|
Show InChI InChI=1S/C30H34ClN3O2S2/c31-28-12-13-29(37-28)38(35,36)32-30-24-10-11-25(30)21-26-19-22(8-9-23(26)20-24)5-4-14-33-15-17-34(18-16-33)27-6-2-1-3-7-27/h1-9,12-13,19,24-25,30,32H,10-11,14-18,20-21H2/b5-4+
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n/an/a 21n/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory concentration against Gamma-secretase in whole cell inhibition assay using SH-SY5Y cells


Bioorg Med Chem Lett 15: 373-8 (2004)


Article DOI: 10.1016/j.bmcl.2004.10.062
BindingDB Entry DOI: 10.7270/Q2445KZQ
More data for this
Ligand-Target Pair
Gamma-Secretase Subunit APH-1A/Gamma-Secretase Subunit PEN-2/Gamma-Secretase Subunit Presenilin-1/Gamma-secretase subunit APH-1B/Nicastrin /Presenilin 2


(Homo sapiens (Human))
BDBM50157966
PNG
(CHEMBL180784 | [13-(5-Chloro-thiophene-2-sulfonyla...)
Show SMILES Clc1ccc(s1)S(=O)(=O)NC1C2CCC1Cc1cc(NC(=O)OCc3ccccc3)ccc1C2 |THB:9:10:16.32.15.33:12.13,17:16:10:12.13,31:32:10:12.13|
Show InChI InChI=1S/C25H25ClN2O4S2/c26-22-10-11-23(33-22)34(30,31)28-24-18-6-7-19(24)13-20-14-21(9-8-17(20)12-18)27-25(29)32-15-16-4-2-1-3-5-16/h1-5,8-11,14,18-19,24,28H,6-7,12-13,15H2,(H,27,29)
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n/an/a 23n/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory concentration against Gamma-secretase in whole cell inhibition assay using SH-SY5Y cells


Bioorg Med Chem Lett 15: 373-8 (2004)


Article DOI: 10.1016/j.bmcl.2004.10.062
BindingDB Entry DOI: 10.7270/Q2445KZQ
More data for this
Ligand-Target Pair
C-C chemokine receptor type 8


(Homo sapiens (Human))
BDBM50423246
PNG
(CHEMBL245568 | SB-649701)
Show SMILES COc1ccc2nccc([C@@H]3CN(C4CCN(Cc5cc6ccccc6[nH]5)CC4)C(=O)O3)c2c1
Show InChI InChI=1S/C27H28N4O3/c1-33-21-6-7-25-23(15-21)22(8-11-28-25)26-17-31(27(32)34-26)20-9-12-30(13-10-20)16-19-14-18-4-2-3-5-24(18)29-19/h2-8,11,14-15,20,26,29H,9-10,12-13,16-17H2,1H3/t26-/m0/s1
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n/an/a 25n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant CCR8 expressed in RBL cells assessed as inhibition of I-309-induced intracellular calcium mobilization by FL...


Bioorg Med Chem Lett 17: 1722-5 (2007)


Article DOI: 10.1016/j.bmcl.2006.12.076
BindingDB Entry DOI: 10.7270/Q2668FG7
More data for this
Ligand-Target Pair
Gamma-Secretase Subunit APH-1A/Gamma-Secretase Subunit PEN-2/Gamma-Secretase Subunit Presenilin-1/Gamma-secretase subunit APH-1B/Nicastrin /Presenilin 2


(Homo sapiens (Human))
BDBM50158010
PNG
(5-Chloro-thiophene-2-sulfonic acid (5-fluoro-tricy...)
Show SMILES Fc1ccc2CC3CCC(Cc2c1)C3NS(=O)(=O)c1ccc(Cl)s1 |TLB:12:11:13:8.7,3:4:13:8.7,THB:14:13:11.4.10.5:8.7|
Show InChI InChI=1S/C17H17ClFNO2S2/c18-15-5-6-16(23-15)24(21,22)20-17-11-1-2-12(17)8-13-9-14(19)4-3-10(13)7-11/h3-6,9,11-12,17,20H,1-2,7-8H2
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n/an/a 29n/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory concentration against Gamma-secretase in whole cell inhibition assay using SH-SY5Y cells


Bioorg Med Chem Lett 15: 373-8 (2004)


Article DOI: 10.1016/j.bmcl.2004.10.062
BindingDB Entry DOI: 10.7270/Q2445KZQ
More data for this
Ligand-Target Pair
C-C chemokine receptor type 8


(Homo sapiens (Human))
BDBM50423251
PNG
(CHEMBL240461)
Show SMILES COc1ccc2nccc(C3CN(C4CCN(Cc5cc6ccccc6[nH]5)CC4)C(=O)O3)c2n1
Show InChI InChI=1S/C26H27N5O3/c1-33-24-7-6-22-25(29-24)20(8-11-27-22)23-16-31(26(32)34-23)19-9-12-30(13-10-19)15-18-14-17-4-2-3-5-21(17)28-18/h2-8,11,14,19,23,28H,9-10,12-13,15-16H2,1H3
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n/an/a 32n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant CCR8 expressed in RBL cells assessed as inhibition of I-309-induced intracellular calcium mobilization by FL...


Bioorg Med Chem Lett 17: 1722-5 (2007)


Article DOI: 10.1016/j.bmcl.2006.12.076
BindingDB Entry DOI: 10.7270/Q2668FG7
More data for this
Ligand-Target Pair
Gamma-Secretase Subunit APH-1A/Gamma-Secretase Subunit PEN-2/Gamma-Secretase Subunit Presenilin-1/Gamma-secretase subunit APH-1B/Nicastrin /Presenilin 2


(Homo sapiens (Human))
BDBM50157965
PNG
(5-Chloro-thiophene-2-sulfonic acid (4-fluoro-tricy...)
Show SMILES Fc1cccc2CC3CCC(Cc12)C3NS(=O)(=O)c1ccc(Cl)s1 |TLB:1:12:13:9.8,4:5:13:9.8,THB:14:13:12.11.5.6:9.8|
Show InChI InChI=1S/C17H17ClFNO2S2/c18-15-6-7-16(23-15)24(21,22)20-17-11-4-5-12(17)9-13-10(8-11)2-1-3-14(13)19/h1-3,6-7,11-12,17,20H,4-5,8-9H2
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n/an/a 34n/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory concentration against Gamma-secretase in whole cell inhibition assay using SH-SY5Y cells


Bioorg Med Chem Lett 15: 373-8 (2004)


Article DOI: 10.1016/j.bmcl.2004.10.062
BindingDB Entry DOI: 10.7270/Q2445KZQ
More data for this
Ligand-Target Pair
Gamma-Secretase Subunit APH-1A/Gamma-Secretase Subunit PEN-2/Gamma-Secretase Subunit Presenilin-1/Gamma-secretase subunit APH-1B/Nicastrin /Presenilin 2


(Homo sapiens (Human))
BDBM50158008
PNG
(5-Chloro-thiophene-2-sulfonic acid {5-[(E)-3-(4-me...)
Show SMILES CN1CCN(C\C=C\c2ccc3CC4CCC(Cc3c2)C4NS(=O)(=O)c2ccc(Cl)s2)CC1 |TLB:19:18:20:15.14,10:11:20:15.14,THB:21:20:18.11.17.12:15.14|
Show InChI InChI=1S/C25H32ClN3O2S2/c1-28-11-13-29(14-12-28)10-2-3-18-4-5-19-16-20-6-7-21(17-22(19)15-18)25(20)27-33(30,31)24-9-8-23(26)32-24/h2-5,8-9,15,20-21,25,27H,6-7,10-14,16-17H2,1H3/b3-2+
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n/an/a 39n/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory concentration against Gamma-secretase in whole cell inhibition assay using SH-SY5Y cells


Bioorg Med Chem Lett 15: 373-8 (2004)


Article DOI: 10.1016/j.bmcl.2004.10.062
BindingDB Entry DOI: 10.7270/Q2445KZQ
More data for this
Ligand-Target Pair
Bromodomain-containing protein 9


(Homo sapiens (Human))
BDBM50148375
PNG
(CHEMBL3769628)
Show SMILES Cn1cc(-c2cccc(c2)C#N)c2sc(cc2c1=O)C(=N)NC1CCS(=O)(=O)CC1
Show InChI InChI=1S/C21H20N4O3S2/c1-25-12-17(14-4-2-3-13(9-14)11-22)19-16(21(25)26)10-18(29-19)20(23)24-15-5-7-30(27,28)8-6-15/h2-4,9-10,12,15H,5-8H2,1H3,(H2,23,24)
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n/an/a 40n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of BRD9 (unknown origin) incubated in dark for 30 mins by TR-FRET assay


J Med Chem 59: 1425-39 (2016)


BindingDB Entry DOI: 10.7270/Q2MS3VMP
More data for this
Ligand-Target Pair
C-C chemokine receptor type 8


(Homo sapiens (Human))
BDBM50423244
PNG
(CHEMBL397395)
Show SMILES COc1ccc2nccc(C3CN(C4CCN(Cc5ccc(C)c(C)c5)CC4)C(=O)O3)c2c1
Show InChI InChI=1S/C27H31N3O3/c1-18-4-5-20(14-19(18)2)16-29-12-9-21(10-13-29)30-17-26(33-27(30)31)23-8-11-28-25-7-6-22(32-3)15-24(23)25/h4-8,11,14-15,21,26H,9-10,12-13,16-17H2,1-3H3
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n/an/a 40n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant CCR8 expressed in RBL cells assessed as inhibition of I-309-induced intracellular calcium mobilization by FL...


Bioorg Med Chem Lett 17: 1722-5 (2007)


Article DOI: 10.1016/j.bmcl.2006.12.076
BindingDB Entry DOI: 10.7270/Q2668FG7
More data for this
Ligand-Target Pair
Histone acetyltransferase KAT2A/KAT2B


(Homo sapiens (Human))
BDBM50234923
PNG
(CHEMBL4069412)
Show SMILES CN1C[C@@H](C[C@@H](C1)c1ccccc1)Nc1cnn(C)c(=O)c1Br |r|
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n/an/a 40n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL




J Med Chem 60: 695-709 (2017)


BindingDB Entry DOI: 10.7270/Q2W09863
More data for this
Ligand-Target Pair
Bromodomain-containing protein 9


(Homo sapiens (Human))
BDBM50148457
PNG
(CHEMBL3769509)
Show SMILES Cn1cc(-c2ccccc2)c2sc(cc2c1=O)C(=N)NC1CCS(=O)(=O)CC1
Show InChI InChI=1S/C20H21N3O3S2/c1-23-12-16(13-5-3-2-4-6-13)18-15(20(23)24)11-17(27-18)19(21)22-14-7-9-28(25,26)10-8-14/h2-6,11-12,14H,7-10H2,1H3,(H2,21,22)
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n/an/a 40n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of BRD9 (unknown origin) incubated in dark for 30 mins by TR-FRET assay


J Med Chem 59: 1425-39 (2016)


BindingDB Entry DOI: 10.7270/Q2MS3VMP
More data for this
Ligand-Target Pair
Gamma-Secretase Subunit APH-1A/Gamma-Secretase Subunit PEN-2/Gamma-Secretase Subunit Presenilin-1/Gamma-secretase subunit APH-1B/Nicastrin /Presenilin 2


(Homo sapiens (Human))
BDBM50157984
PNG
(CHEMBL182349 | N-[13-(5-Chloro-thiophene-2-sulfony...)
Show SMILES CCN(CC)CC(=O)Nc1ccc2CC3CCC(Cc2c1)C3NS(=O)(=O)c1ccc(Cl)s1 |TLB:20:19:21:16.15,11:12:21:16.15,THB:22:21:19.12.18.13:16.15|
Show InChI InChI=1S/C23H30ClN3O3S2/c1-3-27(4-2)14-21(28)25-19-8-7-15-11-16-5-6-17(12-18(15)13-19)23(16)26-32(29,30)22-10-9-20(24)31-22/h7-10,13,16-17,23,26H,3-6,11-12,14H2,1-2H3,(H,25,28)
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n/an/a 41n/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory concentration against Gamma-secretase in whole cell inhibition assay using SH-SY5Y cells


Bioorg Med Chem Lett 15: 373-8 (2004)


Article DOI: 10.1016/j.bmcl.2004.10.062
BindingDB Entry DOI: 10.7270/Q2445KZQ
More data for this
Ligand-Target Pair
C-C chemokine receptor type 8


(Homo sapiens (Human))
BDBM50423250
PNG
(CHEMBL395424)
Show SMILES COc1ccc2nccc(C3CN(C4CCN(Cc5ccc(Br)cc5)CC4)C(=O)O3)c2c1
Show InChI InChI=1S/C25H26BrN3O3/c1-31-20-6-7-23-22(14-20)21(8-11-27-23)24-16-29(25(30)32-24)19-9-12-28(13-10-19)15-17-2-4-18(26)5-3-17/h2-8,11,14,19,24H,9-10,12-13,15-16H2,1H3
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n/an/a 50n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant CCR8 expressed in RBL cells assessed as inhibition of I-309-induced intracellular calcium mobilization by FL...


Bioorg Med Chem Lett 17: 1722-5 (2007)


Article DOI: 10.1016/j.bmcl.2006.12.076
BindingDB Entry DOI: 10.7270/Q2668FG7
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM50148459
PNG
(CHEMBL3769688)
Show SMILES COc1ccc(cc1OC)-c1cn(C)c(=O)c2cc(sc12)C(=O)NC1CCS(=O)(=O)CC1
Show InChI InChI=1S/C22H24N2O6S2/c1-24-12-16(13-4-5-17(29-2)18(10-13)30-3)20-15(22(24)26)11-19(31-20)21(25)23-14-6-8-32(27,28)9-7-14/h4-5,10-12,14H,6-9H2,1-3H3,(H,23,25)
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n/an/a 50n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of BRD4 bromodomain 1 (unknown origin) incubated in dark for 30 mins by TR-FRET assay


J Med Chem 59: 1425-39 (2016)


BindingDB Entry DOI: 10.7270/Q2MS3VMP
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Bromodomain-containing protein 9


(Homo sapiens (Human))
BDBM50147620
PNG
(CHEMBL3769507)
Show SMILES CCn1cc(-c2cccc(c2)C(F)(F)F)c2sc(cc2c1=O)C(=N)NC1CCS(=O)(=O)CC1
Show InChI InChI=1S/C22H22F3N3O3S2/c1-2-28-12-17(13-4-3-5-14(10-13)22(23,24)25)19-16(21(28)29)11-18(32-19)20(26)27-15-6-8-33(30,31)9-7-15/h3-5,10-12,15H,2,6-9H2,1H3,(H2,26,27)
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n/an/a 50n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of BRD9 (unknown origin) incubated in dark for 30 mins by TR-FRET assay


J Med Chem 59: 1425-39 (2016)


BindingDB Entry DOI: 10.7270/Q2MS3VMP
More data for this
Ligand-Target Pair
Gamma-Secretase Subunit APH-1A/Gamma-Secretase Subunit PEN-2/Gamma-Secretase Subunit Presenilin-1/Gamma-secretase subunit APH-1B/Nicastrin /Presenilin 2


(Homo sapiens (Human))
BDBM50157977
PNG
(CHEMBL183654 | Thiophene-2-sulfonic acid tricyclo[...)
Show SMILES O=S(=O)(NC1C2CCC1Cc1ccccc1C2)c1cccs1 |THB:3:4:16.9.10.15:6.7,14:15:4:6.7,11:10:4:6.7|
Show InChI InChI=1S/C17H19NO2S2/c19-22(20,16-6-3-9-21-16)18-17-14-7-8-15(17)11-13-5-2-1-4-12(13)10-14/h1-6,9,14-15,17-18H,7-8,10-11H2
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n/an/a 50n/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory concentration against Gamma-secretase in whole cell inhibition assay using SH-SY5Y cells


Bioorg Med Chem Lett 15: 373-8 (2004)


Article DOI: 10.1016/j.bmcl.2004.10.062
BindingDB Entry DOI: 10.7270/Q2445KZQ
More data for this
Ligand-Target Pair
Histone acetyltransferase KAT2A/KAT2B


(Homo sapiens (Human))
BDBM50234923
PNG
(CHEMBL4069412)
Show SMILES CN1C[C@@H](C[C@@H](C1)c1ccccc1)Nc1cnn(C)c(=O)c1Br |r|
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n/an/a 60n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL




J Med Chem 60: 695-709 (2017)


BindingDB Entry DOI: 10.7270/Q2W09863
More data for this
Ligand-Target Pair
Gamma-Secretase Subunit APH-1A/Gamma-Secretase Subunit PEN-2/Gamma-Secretase Subunit Presenilin-1/Gamma-secretase subunit APH-1B/Nicastrin /Presenilin 2


(Homo sapiens (Human))
BDBM50157973
PNG
(5-chloro-thiophene-2-sulfonic acid tricyclo[8.2.1....)
Show SMILES Clc1ccc(s1)S(=O)(=O)NC1C2CCC1Cc1ccccc1C2 |THB:17:16:10:12.13,9:10:22.15.16.21:12.13,20:21:10:12.13|
Show InChI InChI=1S/C17H18ClNO2S2/c18-15-7-8-16(22-15)23(20,21)19-17-13-5-6-14(17)10-12-4-2-1-3-11(12)9-13/h1-4,7-8,13-14,17,19H,5-6,9-10H2
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n/an/a 62n/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory concentration against Gamma-secretase in whole cell inhibition assay using SH-SY5Y cells


Bioorg Med Chem Lett 15: 373-8 (2004)


Article DOI: 10.1016/j.bmcl.2004.10.062
BindingDB Entry DOI: 10.7270/Q2445KZQ
More data for this
Ligand-Target Pair
Histone acetyltransferase KAT2A/KAT2B


(Homo sapiens (Human))
BDBM50234923
PNG
(CHEMBL4069412)
Show SMILES CN1C[C@@H](C[C@@H](C1)c1ccccc1)Nc1cnn(C)c(=O)c1Br |r|
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n/an/a 63n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL




J Med Chem 60: 695-709 (2017)


BindingDB Entry DOI: 10.7270/Q2W09863
More data for this
Ligand-Target Pair
Gamma-Secretase Subunit APH-1A/Gamma-Secretase Subunit PEN-2/Gamma-Secretase Subunit Presenilin-1/Gamma-secretase subunit APH-1B/Nicastrin /Presenilin 2


(Homo sapiens (Human))
BDBM50157960
PNG
(CHEMBL362644 | N-[13-(5-Chloro-thiophene-2-sulfony...)
Show SMILES CN1CCN(CC(=O)Nc2ccc3CC4CCC(Cc3c2)C4NS(=O)(=O)c2ccc(Cl)s2)CC1 |TLB:20:19:21:15.16,11:12:21:15.16,THB:22:21:19.12.18.13:15.16|
Show InChI InChI=1S/C24H31ClN4O3S2/c1-28-8-10-29(11-9-28)15-22(30)26-20-5-4-16-12-17-2-3-18(13-19(16)14-20)24(17)27-34(31,32)23-7-6-21(25)33-23/h4-7,14,17-18,24,27H,2-3,8-13,15H2,1H3,(H,26,30)
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n/an/a 69n/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory concentration against Gamma-secretase in whole cell inhibition assay using SH-SY5Y cells


Bioorg Med Chem Lett 15: 373-8 (2004)


Article DOI: 10.1016/j.bmcl.2004.10.062
BindingDB Entry DOI: 10.7270/Q2445KZQ
More data for this
Ligand-Target Pair
Histone acetyltransferase KAT2A/KAT2B


(Homo sapiens (Human))
BDBM50234931
PNG
(CHEMBL4088595)
Show SMILES C[C@H](Nc1nn(C)c(=O)n(C)c1=O)[C@@H](N(C)C)c1ccc(cc1)S(=O)(=O)c1ccccc1 |r|
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n/an/a 70n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL




J Med Chem 60: 695-709 (2017)


BindingDB Entry DOI: 10.7270/Q2W09863
More data for this
Ligand-Target Pair
Gamma-Secretase Subunit APH-1A/Gamma-Secretase Subunit PEN-2/Gamma-Secretase Subunit Presenilin-1/Gamma-secretase subunit APH-1B/Nicastrin /Presenilin 2


(Homo sapiens (Human))
BDBM50157991
PNG
(CHEMBL183449 | N-(5-Fluoro-tricyclo[8.2.1.0*3,8*]t...)
Show SMILES Fc1ccc2CC3CCC(Cc2c1)C3NS(=O)(=O)c1ccccc1 |TLB:12:11:13:8.7,3:4:13:8.7,THB:14:13:11.4.10.5:8.7|
Show InChI InChI=1S/C19H20FNO2S/c20-17-9-8-13-10-14-6-7-15(11-16(13)12-17)19(14)21-24(22,23)18-4-2-1-3-5-18/h1-5,8-9,12,14-15,19,21H,6-7,10-11H2
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n/an/a 70n/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory concentration against Gamma-secretase in whole cell inhibition assay using SH-SY5Y cells


Bioorg Med Chem Lett 15: 373-8 (2004)


Article DOI: 10.1016/j.bmcl.2004.10.062
BindingDB Entry DOI: 10.7270/Q2445KZQ
More data for this
Ligand-Target Pair
Gamma-Secretase Subunit APH-1A/Gamma-Secretase Subunit PEN-2/Gamma-Secretase Subunit Presenilin-1/Gamma-secretase subunit APH-1B/Nicastrin /Presenilin 2


(Homo sapiens (Human))
BDBM50158003
PNG
(5-Chloro-thiophene-2-sulfonic acid [5-(2-piperidin...)
Show SMILES Clc1ccc(s1)S(=O)(=O)NC1C2CCC1Cc1cc(OCCN3CCCCC3)ccc1C2 |THB:17:16:10:13.12,9:10:16.30.15.31:13.12,29:30:10:13.12|
Show InChI InChI=1S/C24H31ClN2O3S2/c25-22-8-9-23(31-22)32(28,29)26-24-18-4-5-19(24)15-20-16-21(7-6-17(20)14-18)30-13-12-27-10-2-1-3-11-27/h6-9,16,18-19,24,26H,1-5,10-15H2
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n/an/a 73n/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory concentration against Gamma-secretase in whole cell inhibition assay using SH-SY5Y cells


Bioorg Med Chem Lett 15: 373-8 (2004)


Article DOI: 10.1016/j.bmcl.2004.10.062
BindingDB Entry DOI: 10.7270/Q2445KZQ
More data for this
Ligand-Target Pair
Gamma-Secretase Subunit APH-1A/Gamma-Secretase Subunit PEN-2/Gamma-Secretase Subunit Presenilin-1/Gamma-secretase subunit APH-1B/Nicastrin /Presenilin 2


(Homo sapiens (Human))
BDBM50158007
PNG
((13-Benzenesulfonylamino-tricyclo[8.2.1.0*3,8*]tri...)
Show SMILES O=C(Nc1ccc2CC3CCC(Cc2c1)C3NS(=O)(=O)c1ccccc1)OCc1ccccc1 |TLB:5:6:15:9.10,14:13:15:9.10,THB:16:15:13.6.12.7:9.10|
Show InChI InChI=1S/C27H28N2O4S/c30-27(33-18-19-7-3-1-4-8-19)28-24-14-13-20-15-21-11-12-22(16-23(20)17-24)26(21)29-34(31,32)25-9-5-2-6-10-25/h1-10,13-14,17,21-22,26,29H,11-12,15-16,18H2,(H,28,30)
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n/an/a 74n/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory concentration against Gamma-secretase in whole cell inhibition assay using SH-SY5Y cells


Bioorg Med Chem Lett 15: 373-8 (2004)


Article DOI: 10.1016/j.bmcl.2004.10.062
BindingDB Entry DOI: 10.7270/Q2445KZQ
More data for this
Ligand-Target Pair
Gamma-Secretase Subunit APH-1A/Gamma-Secretase Subunit PEN-2/Gamma-Secretase Subunit Presenilin-1/Gamma-secretase subunit APH-1B/Nicastrin /Presenilin 2


(Homo sapiens (Human))
BDBM50157972
PNG
(CHEMBL183585 | Pyridine-2-carboxylic acid (13-benz...)
Show SMILES O=C(Nc1ccc2CC3CCC(Cc2c1)C3NS(=O)(=O)c1ccccc1)c1ccccn1 |TLB:14:13:15:9.10,5:6:15:9.10,THB:16:15:13.6.12.7:9.10|
Show InChI InChI=1S/C25H25N3O3S/c29-25(23-8-4-5-13-26-23)27-21-12-11-17-14-18-9-10-19(15-20(17)16-21)24(18)28-32(30,31)22-6-2-1-3-7-22/h1-8,11-13,16,18-19,24,28H,9-10,14-15H2,(H,27,29)
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n/an/a 75n/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory concentration against Gamma-secretase in whole cell inhibition assay using SH-SY5Y cells


Bioorg Med Chem Lett 15: 373-8 (2004)


Article DOI: 10.1016/j.bmcl.2004.10.062
BindingDB Entry DOI: 10.7270/Q2445KZQ
More data for this
Ligand-Target Pair
Bromodomain-containing protein 9


(Homo sapiens (Human))
BDBM50147620
PNG
(CHEMBL3769507)
Show SMILES CCn1cc(-c2cccc(c2)C(F)(F)F)c2sc(cc2c1=O)C(=N)NC1CCS(=O)(=O)CC1
Show InChI InChI=1S/C22H22F3N3O3S2/c1-2-28-12-17(13-4-3-5-14(10-13)22(23,24)25)19-16(21(28)29)11-18(32-19)20(26)27-15-6-8-33(30,31)9-7-15/h3-5,10-12,15H,2,6-9H2,1H3,(H2,26,27)
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n/an/a 79n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of BRD9 in human HUT78 cells incubated for 45 mins by chemoproteomic competition binding assay


J Med Chem 59: 1425-39 (2016)


BindingDB Entry DOI: 10.7270/Q2MS3VMP
More data for this
Ligand-Target Pair
Bromodomain-containing protein 9


(Homo sapiens (Human))
BDBM50148388
PNG
(CHEMBL3770367)
Show SMILES CNC(=N)c1cc2c(s1)c(cn(C)c2=O)-c1ccc(OC)c(OC)c1
Show InChI InChI=1S/C18H19N3O3S/c1-20-17(19)15-8-11-16(25-15)12(9-21(2)18(11)22)10-5-6-13(23-3)14(7-10)24-4/h5-9H,1-4H3,(H2,19,20)
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n/an/a 79n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of BRD9 (unknown origin) incubated in dark for 30 mins by TR-FRET assay


J Med Chem 59: 1425-39 (2016)


BindingDB Entry DOI: 10.7270/Q2MS3VMP
More data for this
Ligand-Target Pair
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