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Compile Data Set for Download or QSAR

Found 38 hits Enz. Inhib. hit(s) with all data for entry = 50046606   
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
Phosphatidylinositol 3-kinase catalytic subunit type 3


(Homo sapiens (Human))
BDBM50121212
PNG
(CHEMBL3622372)
Show SMILES C[C@@H]1COCCN1c1cc(=O)n2CC[C@H](N(Cc3cncc(Cl)c3)c2n1)C(F)(F)F |r|
Show InChI InChI=1S/C19H21ClF3N5O2/c1-12-11-30-5-4-26(12)16-7-17(29)27-3-2-15(19(21,22)23)28(18(27)25-16)10-13-6-14(20)9-24-8-13/h6-9,12,15H,2-5,10-11H2,1H3/t12-,15+/m1/s1
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n/an/a 1.20n/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human Vps34 by TR-FRET analysis


J Med Chem 58: 7611-33 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00229
BindingDB Entry DOI: 10.7270/Q2QZ2CSD
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50380399
PNG
(CHEMBL2018302 | Tubastatin A | US10227295, Compoun...)
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



Shandong University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human HDAC6 using RHKKAc as substrate by fluorescence assay


J Med Chem 58: 7611-33 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00229
BindingDB Entry DOI: 10.7270/Q2QZ2CSD
More data for this
Ligand-Target Pair
Endoplasmin


(Homo sapiens (Human))
BDBM50087812
PNG
(CHEMBL3426787)
Show SMILES COC(=O)c1c(O)cc(O)c(Cl)c1CCc1nccn1Cc1ccccc1
Show InChI InChI=1S/C20H19ClN2O4/c1-27-20(26)18-14(19(21)16(25)11-15(18)24)7-8-17-22-9-10-23(17)12-13-5-3-2-4-6-13/h2-6,9-11,24-25H,7-8,12H2,1H3
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n/an/a 32n/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Inhibition of GRP94 (unknown origin) expressed in HEK293 cells assessed as reduction of Toll-like receptor trafficking to cell membrane treated for 2...


J Med Chem 58: 7611-33 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00229
BindingDB Entry DOI: 10.7270/Q2QZ2CSD
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM50121209
PNG
(CHEMBL3622376)
Show SMILES C(C1CO1)n1cc(nn1)-c1ncnc2[nH]ccc12
Show InChI InChI=1S/C11H10N6O/c1-2-12-11-8(1)10(13-6-14-11)9-4-17(16-15-9)3-7-5-18-7/h1-2,4,6-7H,3,5H2,(H,12,13,14)
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n/an/a 35n/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Inhibition of JAK3 (unknown origin) after 20 mins by radiometric analysis in presence of [gamma33P]-ATP


J Med Chem 58: 7611-33 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00229
BindingDB Entry DOI: 10.7270/Q2QZ2CSD
More data for this
Ligand-Target Pair
Histone deacetylase 3


(Homo sapiens (Human))
BDBM50121210
PNG
(CHEMBL3622374)
Show SMILES Nc1ccccc1NC(=O)c1ccc(cc1)-c1cn(CCc2ccsc2)nn1
Show InChI InChI=1S/C21H19N5OS/c22-18-3-1-2-4-19(18)23-21(27)17-7-5-16(6-8-17)20-13-26(25-24-20)11-9-15-10-12-28-14-15/h1-8,10,12-14H,9,11,22H2,(H,23,27)
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n/an/a 240n/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Inhibition of HDAC3 in human HeLa nuclear extracts by fluorometric assay


J Med Chem 58: 7611-33 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00229
BindingDB Entry DOI: 10.7270/Q2QZ2CSD
More data for this
Ligand-Target Pair
Histone deacetylase 3


(Homo sapiens (Human))
BDBM50121211
PNG
(CHEMBL3622375)
Show SMILES Nc1ccccc1NC(=O)c1ccc(s1)-c1cn(CCc2cccc(c2)[N+]([O-])=O)nn1
Show InChI InChI=1S/C21H18N6O3S/c22-16-6-1-2-7-17(16)23-21(28)20-9-8-19(31-20)18-13-26(25-24-18)11-10-14-4-3-5-15(12-14)27(29)30/h1-9,12-13H,10-11,22H2,(H,23,28)
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n/an/a 260n/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Inhibition of HDAC3 in human HeLa nuclear extracts by fluorometric assay


J Med Chem 58: 7611-33 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00229
BindingDB Entry DOI: 10.7270/Q2QZ2CSD
More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM50121213
PNG
(CHEMBL3622371)
Show SMILES O=C(NCc1ccccc1)[C@H](CCCCNC1CC1c1ccccc1)NC(=O)c1ccccc1 |r|
Show InChI InChI=1S/C29H33N3O2/c33-28(24-16-8-3-9-17-24)32-26(29(34)31-21-22-12-4-1-5-13-22)18-10-11-19-30-27-20-25(27)23-14-6-2-7-15-23/h1-9,12-17,25-27,30H,10-11,18-21H2,(H,31,34)(H,32,33)/t25?,26-,27?/m0/s1
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n/an/a 300n/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Inhibition of LSD1 (unknown origin)


J Med Chem 58: 7611-33 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00229
BindingDB Entry DOI: 10.7270/Q2QZ2CSD
More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM50346862
PNG
(CHEMBL1215658)
Show SMILES N[C@@H]1C[C@H]1c1ccc(OCC[C@H](NC(=O)c2ccccc2)C(=O)NCc2ccccc2)cc1 |r|
Show InChI InChI=1S/C27H29N3O3/c28-24-17-23(24)20-11-13-22(14-12-20)33-16-15-25(30-26(31)21-9-5-2-6-10-21)27(32)29-18-19-7-3-1-4-8-19/h1-14,23-25H,15-18,28H2,(H,29,32)(H,30,31)/t23-,24+,25-/m0/s1
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n/an/a 1.90E+3n/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Inhibition of N-terminal hexahistidine-tagged human LSD1 (1 to 852 amino acid residues) expressed in Escherichia coli BL21 (DE3) using H3K4me2 peptid...


J Med Chem 58: 7611-33 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00229
BindingDB Entry DOI: 10.7270/Q2QZ2CSD
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50121209
PNG
(CHEMBL3622376)
Show SMILES C(C1CO1)n1cc(nn1)-c1ncnc2[nH]ccc12
Show InChI InChI=1S/C11H10N6O/c1-2-12-11-8(1)10(13-6-14-11)9-4-17(16-15-9)3-7-5-18-7/h1-2,4,6-7H,3,5H2,(H,12,13,14)
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n/an/a 2.45E+3n/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Inhibition of JAK2 (unknown origin) after 20 mins by radiometric analysis in presence of [gamma33P]-ATP


J Med Chem 58: 7611-33 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00229
BindingDB Entry DOI: 10.7270/Q2QZ2CSD
More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM50445336
PNG
(CHEMBL1797639)
Show SMILES NC1CC1c1cccc(OCC[C@H](NC(=O)c2ccccc2)C(=O)NCc2ccccc2)c1 |r|
Show InChI InChI=1S/C27H29N3O3/c28-24-17-23(24)21-12-7-13-22(16-21)33-15-14-25(30-26(31)20-10-5-2-6-11-20)27(32)29-18-19-8-3-1-4-9-19/h1-13,16,23-25H,14-15,17-18,28H2,(H,29,32)(H,30,31)/t23?,24?,25-/m0/s1
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n/an/a 2.50E+3n/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Inhibition of N-terminal hexahistidine-tagged human LSD1 (1 to 852 amino acid residues) expressed in Escherichia coli BL21 (DE3) using H3K4me2 peptid...


J Med Chem 58: 7611-33 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00229
BindingDB Entry DOI: 10.7270/Q2QZ2CSD
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM50121209
PNG
(CHEMBL3622376)
Show SMILES C(C1CO1)n1cc(nn1)-c1ncnc2[nH]ccc12
Show InChI InChI=1S/C11H10N6O/c1-2-12-11-8(1)10(13-6-14-11)9-4-17(16-15-9)3-7-5-18-7/h1-2,4,6-7H,3,5H2,(H,12,13,14)
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n/an/a 2.73E+3n/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Inhibition of JAK1 (unknown origin) after 20 mins by radiometric analysis in presence of [gamma33P]-ATP


J Med Chem 58: 7611-33 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00229
BindingDB Entry DOI: 10.7270/Q2QZ2CSD
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM50113851
PNG
((+/-)-Tranylcypromine | 2-PCPA | 2-Phenyl-cyclopro...)
Show SMILES NC1CC1c1ccccc1
Show InChI InChI=1S/C9H11N/c10-9-6-8(9)7-4-2-1-3-5-7/h1-5,8-9H,6,10H2
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n/an/a 4.30E+3n/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Inhibition of human MAO-B using (4S)-4,5-dihydro-2-(6-hydroxybenzothiazolyl)-4-thiazolecarboxylic acid as substrate after 60 mins by MAO-Glo assay


J Med Chem 58: 7611-33 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00229
BindingDB Entry DOI: 10.7270/Q2QZ2CSD
More data for this
Ligand-Target Pair
Non-receptor tyrosine-protein kinase TYK2


(Homo sapiens (Human))
BDBM50121209
PNG
(CHEMBL3622376)
Show SMILES C(C1CO1)n1cc(nn1)-c1ncnc2[nH]ccc12
Show InChI InChI=1S/C11H10N6O/c1-2-12-11-8(1)10(13-6-14-11)9-4-17(16-15-9)3-7-5-18-7/h1-2,4,6-7H,3,5H2,(H,12,13,14)
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n/an/a 5.62E+3n/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Inhibition of TYK2 (unknown origin) after 20 mins by radiometric analysis in presence of [gamma33P]-ATP


J Med Chem 58: 7611-33 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00229
BindingDB Entry DOI: 10.7270/Q2QZ2CSD
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Homo sapiens (Human))
BDBM50113851
PNG
((+/-)-Tranylcypromine | 2-PCPA | 2-Phenyl-cyclopro...)
Show SMILES NC1CC1c1ccccc1
Show InChI InChI=1S/C9H11N/c10-9-6-8(9)7-4-2-1-3-5-7/h1-5,8-9H,6,10H2
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n/an/a 7.30E+3n/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Inhibition of human MAO-A using (4S)-4,5-dihydro-2-(6-hydroxybenzothiazolyl)-4-thiazolecarboxylic acid as substrate after 60 mins by MAO-Glo assay


J Med Chem 58: 7611-33 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00229
BindingDB Entry DOI: 10.7270/Q2QZ2CSD
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform


(Homo sapiens (Human))
BDBM50121212
PNG
(CHEMBL3622372)
Show SMILES C[C@@H]1COCCN1c1cc(=O)n2CC[C@H](N(Cc3cncc(Cl)c3)c2n1)C(F)(F)F |r|
Show InChI InChI=1S/C19H21ClF3N5O2/c1-12-11-30-5-4-26(12)16-7-17(29)27-3-2-15(19(21,22)23)28(18(27)25-16)10-13-6-14(20)9-24-8-13/h6-9,12,15H,2-5,10-11H2,1H3/t12-,15+/m1/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human PI3Kbeta by TR-FRET analysis


J Med Chem 58: 7611-33 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00229
BindingDB Entry DOI: 10.7270/Q2QZ2CSD
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50121212
PNG
(CHEMBL3622372)
Show SMILES C[C@@H]1COCCN1c1cc(=O)n2CC[C@H](N(Cc3cncc(Cl)c3)c2n1)C(F)(F)F |r|
Show InChI InChI=1S/C19H21ClF3N5O2/c1-12-11-30-5-4-26(12)16-7-17(29)27-3-2-15(19(21,22)23)28(18(27)25-16)10-13-6-14(20)9-24-8-13/h6-9,12,15H,2-5,10-11H2,1H3/t12-,15+/m1/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human PI3Kalpha by TR-FRET analysis


J Med Chem 58: 7611-33 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00229
BindingDB Entry DOI: 10.7270/Q2QZ2CSD
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform


(Homo sapiens (Human))
BDBM50121212
PNG
(CHEMBL3622372)
Show SMILES C[C@@H]1COCCN1c1cc(=O)n2CC[C@H](N(Cc3cncc(Cl)c3)c2n1)C(F)(F)F |r|
Show InChI InChI=1S/C19H21ClF3N5O2/c1-12-11-30-5-4-26(12)16-7-17(29)27-3-2-15(19(21,22)23)28(18(27)25-16)10-13-6-14(20)9-24-8-13/h6-9,12,15H,2-5,10-11H2,1H3/t12-,15+/m1/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human PI3Kgamma by TR-FRET analysis


J Med Chem 58: 7611-33 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00229
BindingDB Entry DOI: 10.7270/Q2QZ2CSD
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform


(Homo sapiens (Human))
BDBM50121212
PNG
(CHEMBL3622372)
Show SMILES C[C@@H]1COCCN1c1cc(=O)n2CC[C@H](N(Cc3cncc(Cl)c3)c2n1)C(F)(F)F |r|
Show InChI InChI=1S/C19H21ClF3N5O2/c1-12-11-30-5-4-26(12)16-7-17(29)27-3-2-15(19(21,22)23)28(18(27)25-16)10-13-6-14(20)9-24-8-13/h6-9,12,15H,2-5,10-11H2,1H3/t12-,15+/m1/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human PI3Kdelta by TR-FRET analysis


J Med Chem 58: 7611-33 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00229
BindingDB Entry DOI: 10.7270/Q2QZ2CSD
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM50121212
PNG
(CHEMBL3622372)
Show SMILES C[C@@H]1COCCN1c1cc(=O)n2CC[C@H](N(Cc3cncc(Cl)c3)c2n1)C(F)(F)F |r|
Show InChI InChI=1S/C19H21ClF3N5O2/c1-12-11-30-5-4-26(12)16-7-17(29)27-3-2-15(19(21,22)23)28(18(27)25-16)10-13-6-14(20)9-24-8-13/h6-9,12,15H,2-5,10-11H2,1H3/t12-,15+/m1/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human mTOR by TR-FRET analysis


J Med Chem 58: 7611-33 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00229
BindingDB Entry DOI: 10.7270/Q2QZ2CSD
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50121210
PNG
(CHEMBL3622374)
Show SMILES Nc1ccccc1NC(=O)c1ccc(cc1)-c1cn(CCc2ccsc2)nn1
Show InChI InChI=1S/C21H19N5OS/c22-18-3-1-2-4-19(18)23-21(27)17-7-5-16(6-8-17)20-13-26(25-24-20)11-9-15-10-12-28-14-15/h1-8,10,12-14H,9,11,22H2,(H,23,27)
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n/an/a 1.90E+4n/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Inhibition of HDAC1 in human HeLa nuclear extracts by fluorometric assay


J Med Chem 58: 7611-33 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00229
BindingDB Entry DOI: 10.7270/Q2QZ2CSD
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Homo sapiens (Human))
BDBM50121213
PNG
(CHEMBL3622371)
Show SMILES O=C(NCc1ccccc1)[C@H](CCCCNC1CC1c1ccccc1)NC(=O)c1ccccc1 |r|
Show InChI InChI=1S/C29H33N3O2/c33-28(24-16-8-3-9-17-24)32-26(29(34)31-21-22-12-4-1-5-13-22)18-10-11-19-30-27-20-25(27)23-14-6-2-7-15-23/h1-9,12-17,25-27,30H,10-11,18-21H2,(H,31,34)(H,32,33)/t25?,26-,27?/m0/s1
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n/an/a>2.50E+4n/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Inhibition of MAO-A (unknown origin)


J Med Chem 58: 7611-33 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00229
BindingDB Entry DOI: 10.7270/Q2QZ2CSD
More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM50113851
PNG
((+/-)-Tranylcypromine | 2-PCPA | 2-Phenyl-cyclopro...)
Show SMILES NC1CC1c1ccccc1
Show InChI InChI=1S/C9H11N/c10-9-6-8(9)7-4-2-1-3-5-7/h1-5,8-9H,6,10H2
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n/an/a 3.10E+4n/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Inhibition of LSD1 (unknown origin)


J Med Chem 58: 7611-33 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00229
BindingDB Entry DOI: 10.7270/Q2QZ2CSD
More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM50113851
PNG
((+/-)-Tranylcypromine | 2-PCPA | 2-Phenyl-cyclopro...)
Show SMILES NC1CC1c1ccccc1
Show InChI InChI=1S/C9H11N/c10-9-6-8(9)7-4-2-1-3-5-7/h1-5,8-9H,6,10H2
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n/an/a 3.20E+4n/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Inhibition of N-terminal hexahistidine-tagged human LSD1 (1 to 852 amino acid residues) expressed in Escherichia coli BL21 (DE3) using H3K4me2 peptid...


J Med Chem 58: 7611-33 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00229
BindingDB Entry DOI: 10.7270/Q2QZ2CSD
More data for this
Ligand-Target Pair
Histone deacetylase 8


(Homo sapiens (Human))
BDBM50121210
PNG
(CHEMBL3622374)
Show SMILES Nc1ccccc1NC(=O)c1ccc(cc1)-c1cn(CCc2ccsc2)nn1
Show InChI InChI=1S/C21H19N5OS/c22-18-3-1-2-4-19(18)23-21(27)17-7-5-16(6-8-17)20-13-26(25-24-20)11-9-15-10-12-28-14-15/h1-8,10,12-14H,9,11,22H2,(H,23,27)
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n/an/a>1.00E+5n/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Inhibition of HDAC8 in human HeLa nuclear extracts by fluorometric assay


J Med Chem 58: 7611-33 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00229
BindingDB Entry DOI: 10.7270/Q2QZ2CSD
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50121211
PNG
(CHEMBL3622375)
Show SMILES Nc1ccccc1NC(=O)c1ccc(s1)-c1cn(CCc2cccc(c2)[N+]([O-])=O)nn1
Show InChI InChI=1S/C21H18N6O3S/c22-16-6-1-2-7-17(16)23-21(28)20-9-8-19(31-20)18-13-26(25-24-18)11-10-14-4-3-5-15(12-14)27(29)30/h1-9,12-13H,10-11,22H2,(H,23,28)
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n/an/a>1.00E+5n/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Inhibition of HDAC6 in human HeLa nuclear extracts by fluorometric assay


J Med Chem 58: 7611-33 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00229
BindingDB Entry DOI: 10.7270/Q2QZ2CSD
More data for this
Ligand-Target Pair
Histone deacetylase 4


(Homo sapiens (Human))
BDBM50121211
PNG
(CHEMBL3622375)
Show SMILES Nc1ccccc1NC(=O)c1ccc(s1)-c1cn(CCc2cccc(c2)[N+]([O-])=O)nn1
Show InChI InChI=1S/C21H18N6O3S/c22-16-6-1-2-7-17(16)23-21(28)20-9-8-19(31-20)18-13-26(25-24-18)11-10-14-4-3-5-15(12-14)27(29)30/h1-9,12-13H,10-11,22H2,(H,23,28)
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n/an/a>1.00E+5n/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Inhibition of HDAC4 in human HeLa nuclear extracts by fluorometric assay


J Med Chem 58: 7611-33 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00229
BindingDB Entry DOI: 10.7270/Q2QZ2CSD
More data for this
Ligand-Target Pair
Histone deacetylase 8


(Homo sapiens (Human))
BDBM50121211
PNG
(CHEMBL3622375)
Show SMILES Nc1ccccc1NC(=O)c1ccc(s1)-c1cn(CCc2cccc(c2)[N+]([O-])=O)nn1
Show InChI InChI=1S/C21H18N6O3S/c22-16-6-1-2-7-17(16)23-21(28)20-9-8-19(31-20)18-13-26(25-24-18)11-10-14-4-3-5-15(12-14)27(29)30/h1-9,12-13H,10-11,22H2,(H,23,28)
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n/an/a>1.00E+5n/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Inhibition of HDAC8 in human HeLa nuclear extracts by fluorometric assay


J Med Chem 58: 7611-33 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00229
BindingDB Entry DOI: 10.7270/Q2QZ2CSD
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50121211
PNG
(CHEMBL3622375)
Show SMILES Nc1ccccc1NC(=O)c1ccc(s1)-c1cn(CCc2cccc(c2)[N+]([O-])=O)nn1
Show InChI InChI=1S/C21H18N6O3S/c22-16-6-1-2-7-17(16)23-21(28)20-9-8-19(31-20)18-13-26(25-24-18)11-10-14-4-3-5-15(12-14)27(29)30/h1-9,12-13H,10-11,22H2,(H,23,28)
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n/an/a>1.00E+5n/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Inhibition of HDAC1 in human HeLa nuclear extracts by fluorometric assay


J Med Chem 58: 7611-33 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00229
BindingDB Entry DOI: 10.7270/Q2QZ2CSD
More data for this
Ligand-Target Pair
Histone deacetylase 5


(Homo sapiens (Human))
BDBM50121210
PNG
(CHEMBL3622374)
Show SMILES Nc1ccccc1NC(=O)c1ccc(cc1)-c1cn(CCc2ccsc2)nn1
Show InChI InChI=1S/C21H19N5OS/c22-18-3-1-2-4-19(18)23-21(27)17-7-5-16(6-8-17)20-13-26(25-24-20)11-9-15-10-12-28-14-15/h1-8,10,12-14H,9,11,22H2,(H,23,27)
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n/an/a>1.00E+5n/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Inhibition of HDAC5 in human HeLa nuclear extracts by fluorometric assay


J Med Chem 58: 7611-33 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00229
BindingDB Entry DOI: 10.7270/Q2QZ2CSD
More data for this
Ligand-Target Pair
Histone deacetylase 4


(Homo sapiens (Human))
BDBM50121210
PNG
(CHEMBL3622374)
Show SMILES Nc1ccccc1NC(=O)c1ccc(cc1)-c1cn(CCc2ccsc2)nn1
Show InChI InChI=1S/C21H19N5OS/c22-18-3-1-2-4-19(18)23-21(27)17-7-5-16(6-8-17)20-13-26(25-24-20)11-9-15-10-12-28-14-15/h1-8,10,12-14H,9,11,22H2,(H,23,27)
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n/an/a>1.00E+5n/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Inhibition of HDAC4 in human HeLa nuclear extracts by fluorometric assay


J Med Chem 58: 7611-33 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00229
BindingDB Entry DOI: 10.7270/Q2QZ2CSD
More data for this
Ligand-Target Pair
Histone deacetylase 5


(Homo sapiens (Human))
BDBM50121211
PNG
(CHEMBL3622375)
Show SMILES Nc1ccccc1NC(=O)c1ccc(s1)-c1cn(CCc2cccc(c2)[N+]([O-])=O)nn1
Show InChI InChI=1S/C21H18N6O3S/c22-16-6-1-2-7-17(16)23-21(28)20-9-8-19(31-20)18-13-26(25-24-18)11-10-14-4-3-5-15(12-14)27(29)30/h1-9,12-13H,10-11,22H2,(H,23,28)
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n/an/a>1.00E+5n/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Inhibition of HDAC5 in human HeLa nuclear extracts by fluorometric assay


J Med Chem 58: 7611-33 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00229
BindingDB Entry DOI: 10.7270/Q2QZ2CSD
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50121210
PNG
(CHEMBL3622374)
Show SMILES Nc1ccccc1NC(=O)c1ccc(cc1)-c1cn(CCc2ccsc2)nn1
Show InChI InChI=1S/C21H19N5OS/c22-18-3-1-2-4-19(18)23-21(27)17-7-5-16(6-8-17)20-13-26(25-24-20)11-9-15-10-12-28-14-15/h1-8,10,12-14H,9,11,22H2,(H,23,27)
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n/an/a>1.00E+5n/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Inhibition of HDAC6 in human HeLa nuclear extracts by fluorometric assay


J Med Chem 58: 7611-33 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00229
BindingDB Entry DOI: 10.7270/Q2QZ2CSD
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Homo sapiens (Human))
BDBM50445336
PNG
(CHEMBL1797639)
Show SMILES NC1CC1c1cccc(OCC[C@H](NC(=O)c2ccccc2)C(=O)NCc2ccccc2)c1 |r|
Show InChI InChI=1S/C27H29N3O3/c28-24-17-23(24)21-12-7-13-22(16-21)33-15-14-25(30-26(31)20-10-5-2-6-11-20)27(32)29-18-19-8-3-1-4-9-19/h1-13,16,23-25H,14-15,17-18,28H2,(H,29,32)(H,30,31)/t23?,24?,25-/m0/s1
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n/an/a 2.30E+5n/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Inhibition of human MAO-A using (4S)-4,5-dihydro-2-(6-hydroxybenzothiazolyl)-4-thiazolecarboxylic acid as substrate after 60 mins by MAO-Glo assay


J Med Chem 58: 7611-33 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00229
BindingDB Entry DOI: 10.7270/Q2QZ2CSD
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Homo sapiens (Human))
BDBM50346862
PNG
(CHEMBL1215658)
Show SMILES N[C@@H]1C[C@H]1c1ccc(OCC[C@H](NC(=O)c2ccccc2)C(=O)NCc2ccccc2)cc1 |r|
Show InChI InChI=1S/C27H29N3O3/c28-24-17-23(24)20-11-13-22(14-12-20)33-16-15-25(30-26(31)21-9-5-2-6-10-21)27(32)29-18-19-7-3-1-4-8-19/h1-14,23-25H,15-18,28H2,(H,29,32)(H,30,31)/t23-,24+,25-/m0/s1
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n/an/a 2.90E+5n/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Inhibition of human MAO-A using (4S)-4,5-dihydro-2-(6-hydroxybenzothiazolyl)-4-thiazolecarboxylic acid as substrate after 60 mins by MAO-Glo assay


J Med Chem 58: 7611-33 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00229
BindingDB Entry DOI: 10.7270/Q2QZ2CSD
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM50445336
PNG
(CHEMBL1797639)
Show SMILES NC1CC1c1cccc(OCC[C@H](NC(=O)c2ccccc2)C(=O)NCc2ccccc2)c1 |r|
Show InChI InChI=1S/C27H29N3O3/c28-24-17-23(24)21-12-7-13-22(16-21)33-15-14-25(30-26(31)20-10-5-2-6-11-20)27(32)29-18-19-8-3-1-4-9-19/h1-13,16,23-25H,14-15,17-18,28H2,(H,29,32)(H,30,31)/t23?,24?,25-/m0/s1
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n/an/a 5.00E+5n/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Inhibition of human MAO-B using (4S)-4,5-dihydro-2-(6-hydroxybenzothiazolyl)-4-thiazolecarboxylic acid as substrate after 60 mins by MAO-Glo assay


J Med Chem 58: 7611-33 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00229
BindingDB Entry DOI: 10.7270/Q2QZ2CSD
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM50346862
PNG
(CHEMBL1215658)
Show SMILES N[C@@H]1C[C@H]1c1ccc(OCC[C@H](NC(=O)c2ccccc2)C(=O)NCc2ccccc2)cc1 |r|
Show InChI InChI=1S/C27H29N3O3/c28-24-17-23(24)20-11-13-22(14-12-20)33-16-15-25(30-26(31)21-9-5-2-6-10-21)27(32)29-18-19-7-3-1-4-8-19/h1-14,23-25H,15-18,28H2,(H,29,32)(H,30,31)/t23-,24+,25-/m0/s1
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n/an/a>1.00E+6n/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Inhibition of human MAO-B using (4S)-4,5-dihydro-2-(6-hydroxybenzothiazolyl)-4-thiazolecarboxylic acid as substrate after 60 mins by MAO-Glo assay


J Med Chem 58: 7611-33 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00229
BindingDB Entry DOI: 10.7270/Q2QZ2CSD
More data for this
Ligand-Target Pair
CREB-binding protein


(Homo sapiens (Human))
BDBM188519
PNG
(SGC-CBP30)
Show SMILES COc1ccc(CCc2nc3cc(ccc3n2C[C@H](C)N2CCOCC2)-c2c(C)noc2C)cc1Cl |r|
Show InChI InChI=1S/C28H33ClN4O3/c1-18(32-11-13-35-14-12-32)17-33-25-8-7-22(28-19(2)31-36-20(28)3)16-24(25)30-27(33)10-6-21-5-9-26(34-4)23(29)15-21/h5,7-9,15-16,18H,6,10-14,17H2,1-4H3/t18-/m0/s1
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n/an/an/a 21n/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Binding affinity to human CBP by ITC analysis


J Med Chem 58: 7611-33 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00229
BindingDB Entry DOI: 10.7270/Q2QZ2CSD
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Histone acetyltransferase p300


(Homo sapiens (Human))
BDBM188519
PNG
(SGC-CBP30)
Show SMILES COc1ccc(CCc2nc3cc(ccc3n2C[C@H](C)N2CCOCC2)-c2c(C)noc2C)cc1Cl |r|
Show InChI InChI=1S/C28H33ClN4O3/c1-18(32-11-13-35-14-12-32)17-33-25-8-7-22(28-19(2)31-36-20(28)3)16-24(25)30-27(33)10-6-21-5-9-26(34-4)23(29)15-21/h5,7-9,15-16,18H,6,10-14,17H2,1-4H3/t18-/m0/s1
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PDB
Article
PubMed
n/an/an/a 32n/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Binding affinity to human p300 by ITC analysis


J Med Chem 58: 7611-33 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00229
BindingDB Entry DOI: 10.7270/Q2QZ2CSD
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)