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PubMed code 29019676

Compile data set for download or QSAR
Found 12 hits of Enzyme Inhibition Constant Data   
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 deacetylase 6


(Homo sapiens (Human))		BDBM50242196
PNG
(CHEMBL4069423)
Show SMILES OC(=O)CCc1nc2cc(Cl)ccc2s1
Show InChI InChI=1S/C10H8ClNO2S/c11-6-1-2-8-7(5-6)12-9(15-8)3-4-10(13)14/h1-2,5H,3-4H2,(H,13,14)
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n/an/a 5.50E+4n/an/an/an/an/an/a



EntreMed Inc.

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 protease in 5%DMSO

J Med Chem 60: 9090-9096 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00933
BindingDB Entry DOI: 10.7270/Q2M32Z5T
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Histone deacetylase 6


(Homo sapiens (Human))		BDBM50242197
PNG
(CHEMBL4102489)
Show SMILES OC(=O)CCc1nc2ccccc2nc1Sc1ccccc1
Show InChI InChI=1S/C17H14N2O2S/c20-16(21)11-10-15-17(22-12-6-2-1-3-7-12)19-14-9-5-4-8-13(14)18-15/h1-9H,10-11H2,(H,20,21)
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n/an/a 6.00E+4n/an/an/an/an/an/a



EntreMed Inc.

Curated by ChEMBL


Assay Description
Displacement of FITC-labeled RLRGG peptide from N-terminal His6-tagged HDAC6 zinc-finger ubiquitin binding domain (1109 to 1215 residues)(unknown ori...

J Med Chem 60: 9090-9096 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00933
BindingDB Entry DOI: 10.7270/Q2M32Z5T
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))		BDBM50242202
PNG
(CHEMBL4068652)
Show SMILES Cn1c2ccccc2nc(CCC(O)=O)c1=O
Show InChI InChI=1S/C12H12N2O3/c1-14-10-5-3-2-4-8(10)13-9(12(14)17)6-7-11(15)16/h2-5H,6-7H2,1H3,(H,15,16)
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n/an/a 7.00E+4n/an/an/an/an/an/a



EntreMed Inc.

Curated by ChEMBL


Assay Description
Inhibition of HIV-2 protease in 5%DMSO

J Med Chem 60: 9090-9096 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00933
BindingDB Entry DOI: 10.7270/Q2M32Z5T
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Histone deacetylase 6


(Homo sapiens (Human))		BDBM50242193
PNG
(CHEMBL4065929)
Show SMILES OC(=O)CCc1nc2ccccc2nc1OCCOc1ccccn1
Show InChI InChI=1S/C18H17N3O4/c22-17(23)9-8-15-18(21-14-6-2-1-5-13(14)20-15)25-12-11-24-16-7-3-4-10-19-16/h1-7,10H,8-9,11-12H2,(H,22,23)
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n/an/a 1.10E+5n/an/an/an/an/an/a



EntreMed Inc.

Curated by ChEMBL


Assay Description
Displacement of FITC-labeled RLRGG peptide from N-terminal His6-tagged HDAC6 zinc-finger ubiquitin binding domain (1109 to 1215 residues)(unknown ori...

J Med Chem 60: 9090-9096 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00933
BindingDB Entry DOI: 10.7270/Q2M32Z5T
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))		BDBM50242192
PNG
(CHEMBL4079348)
Show SMILES Cn1ccnc1COc1nc2ccccc2nc1CCC(O)=O
Show InChI InChI=1S/C16H16N4O3/c1-20-9-8-17-14(20)10-23-16-13(6-7-15(21)22)18-11-4-2-3-5-12(11)19-16/h2-5,8-9H,6-7,10H2,1H3,(H,21,22)
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n/an/a 1.40E+5n/an/an/an/an/an/a



EntreMed Inc.

Curated by ChEMBL


Assay Description
Displacement of FITC-labeled RLRGG peptide from N-terminal His6-tagged HDAC6 zinc-finger ubiquitin binding domain (1109 to 1215 residues)(unknown ori...

J Med Chem 60: 9090-9096 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00933
BindingDB Entry DOI: 10.7270/Q2M32Z5T
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))		BDBM50242194
PNG
(CHEMBL4079465)
Show SMILES Cc1cccc(OCCOc2nc3ccccc3nc2CCC(O)=O)c1
Show InChI InChI=1S/C20H20N2O4/c1-14-5-4-6-15(13-14)25-11-12-26-20-18(9-10-19(23)24)21-16-7-2-3-8-17(16)22-20/h2-8,13H,9-12H2,1H3,(H,23,24)
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n/an/a 1.80E+5n/an/an/an/an/an/a



EntreMed Inc.

Curated by ChEMBL


Assay Description
Displacement of FITC-labeled RLRGG peptide from N-terminal His6-tagged HDAC6 zinc-finger ubiquitin binding domain (1109 to 1215 residues)(unknown ori...

J Med Chem 60: 9090-9096 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00933
BindingDB Entry DOI: 10.7270/Q2M32Z5T
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))		BDBM50242198
PNG
(CHEMBL4095967)
Show SMILES OC(=O)CCc1nc2ccccc2nc1OCc1ccccn1
Show InChI InChI=1S/C17H15N3O3/c21-16(22)9-8-15-17(23-11-12-5-3-4-10-18-12)20-14-7-2-1-6-13(14)19-15/h1-7,10H,8-9,11H2,(H,21,22)
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n/an/a 2.70E+5n/an/an/an/an/an/a



EntreMed Inc.

Curated by ChEMBL


Assay Description
Displacement of FITC-labeled RLRGG peptide from N-terminal His6-tagged HDAC6 zinc-finger ubiquitin binding domain (1109 to 1215 residues)(unknown ori...

J Med Chem 60: 9090-9096 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00933
BindingDB Entry DOI: 10.7270/Q2M32Z5T
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Histone deacetylase 6


(Homo sapiens (Human))		BDBM50242195
PNG
(CHEMBL4084541)
Show SMILES OC(=O)CCn1nc(ccc1=O)-c1cccnc1
Show InChI InChI=1S/C12H11N3O3/c16-11-4-3-10(9-2-1-6-13-8-9)14-15(11)7-5-12(17)18/h1-4,6,8H,5,7H2,(H,17,18)
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n/an/a 3.50E+5n/an/an/an/an/an/a



EntreMed Inc.

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 protease in 10% fetal calf serum(FCS)

J Med Chem 60: 9090-9096 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00933
BindingDB Entry DOI: 10.7270/Q2M32Z5T
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Histone deacetylase 6


(Homo sapiens (Human))		BDBM50242196
PNG
(CHEMBL4069423)
Show SMILES OC(=O)CCc1nc2cc(Cl)ccc2s1
Show InChI InChI=1S/C10H8ClNO2S/c11-6-1-2-8-7(5-6)12-9(15-8)3-4-10(13)14/h1-2,5H,3-4H2,(H,13,14)
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n/an/an/a 6.00E+4n/an/an/an/an/a



EntreMed Inc.

Curated by ChEMBL


Assay Description
Binding affinity to N-terminal Avi-tagged/C-terminal His6-tagged HDAC6 zinc-finger ubiquitin binding domain (1109 to 1215 residues)(unknown origin) e...

J Med Chem 60: 9090-9096 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00933
BindingDB Entry DOI: 10.7270/Q2M32Z5T
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Histone deacetylase 6


(Homo sapiens (Human))		BDBM50242196
PNG
(CHEMBL4069423)
Show SMILES OC(=O)CCc1nc2cc(Cl)ccc2s1
Show InChI InChI=1S/C10H8ClNO2S/c11-6-1-2-8-7(5-6)12-9(15-8)3-4-10(13)14/h1-2,5H,3-4H2,(H,13,14)
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n/an/an/a 4.00E+4n/an/an/an/an/a



EntreMed Inc.

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 protease in 5%DMSO

J Med Chem 60: 9090-9096 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00933
BindingDB Entry DOI: 10.7270/Q2M32Z5T
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Histone deacetylase 6


(Homo sapiens (Human))		BDBM50242195
PNG
(CHEMBL4084541)
Show SMILES OC(=O)CCn1nc(ccc1=O)-c1cccnc1
Show InChI InChI=1S/C12H11N3O3/c16-11-4-3-10(9-2-1-6-13-8-9)14-15(11)7-5-12(17)18/h1-4,6,8H,5,7H2,(H,17,18)
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n/an/an/a 2.20E+5n/an/an/an/an/a



EntreMed Inc.

Curated by ChEMBL


Assay Description
Binding affinity to N-terminal Avi-tagged/C-terminal His6-tagged HDAC6 zinc-finger ubiquitin binding domain (1109 to 1215 residues)(unknown origin) e...

J Med Chem 60: 9090-9096 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00933
BindingDB Entry DOI: 10.7270/Q2M32Z5T
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Histone deacetylase 6


(Homo sapiens (Human))		BDBM50242195
PNG
(CHEMBL4084541)
Show SMILES OC(=O)CCn1nc(ccc1=O)-c1cccnc1
Show InChI InChI=1S/C12H11N3O3/c16-11-4-3-10(9-2-1-6-13-8-9)14-15(11)7-5-12(17)18/h1-4,6,8H,5,7H2,(H,17,18)
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n/an/an/a 2.10E+5n/an/an/an/an/a



EntreMed Inc.

Curated by ChEMBL


Assay Description
Binding affinity to N-terminal His6-tagged HDAC6 zinc-finger ubiquitin binding domain (1109 to 1215 residues)(unknown origin) expressed in Escherichi...

J Med Chem 60: 9090-9096 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00933
BindingDB Entry DOI: 10.7270/Q2M32Z5T
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
* indicates data uncertainty>20%