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Compile Data Set for Download or QSAR

Found 8 hits Enz. Inhib. hit(s) with Target = 'Lysine-specific demethylase 5A' and Ligand = 'BDBM281089'   
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
Lysine-specific demethylase 5A


(Homo sapiens (Human))
BDBM281089
PNG
(US10022354, Example 29)
Show SMILES CC(C)c1cc([nH]n1)C(=O)N1CC[C@H](C1)NC(=O)C1CC1 |r|
Show InChI InChI=1S/C15H22N4O2/c1-9(2)12-7-13(18-17-12)15(21)19-6-5-11(8-19)16-14(20)10-3-4-10/h7,9-11H,3-6,8H2,1-2H3,(H,16,20)(H,17,18)/t11-/m1/s1
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US Patent
n/an/a 0.0490n/an/an/an/a7.025



GENENTECH, INC.; CONSTELLATION PHARMACEUTICALS INC.

US Patent


Assay Description
Full length KDM5A enzyme was expressed and purified inhouse. Biotin-H3K4me3 peptide was purchased from New England Biolabs. HTRF reagents (containing...


US Patent US10022354 (2018)


BindingDB Entry DOI: 10.7270/Q2PC34F7
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Lysine-specific demethylase 5A


(Homo sapiens (Human))
BDBM281089
PNG
(US10022354, Example 29)
Show SMILES CC(C)c1cc([nH]n1)C(=O)N1CC[C@H](C1)NC(=O)C1CC1 |r|
Show InChI InChI=1S/C15H22N4O2/c1-9(2)12-7-13(18-17-12)15(21)19-6-5-11(8-19)16-14(20)10-3-4-10/h7,9-11H,3-6,8H2,1-2H3,(H,16,20)(H,17,18)/t11-/m1/s1
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n/an/a 45n/an/an/an/an/an/a



Genentech Inc., 1 DNA Way, South San Francisco, CA 94080, USA. Electronic address: liang.jun@gene.com.

Curated by ChEMBL


Assay Description
Inhibition of KDM5A in human PC9 cells assessed as increase in H3K4me3 level after 5 days by mass-spectrometric method


Bioorg Med Chem Lett 27: 2974-2981 (2017)


Article DOI: 10.1016/j.bmcl.2017.05.016
BindingDB Entry DOI: 10.7270/Q2RF5XFT
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Lysine-specific demethylase 5A


(Homo sapiens (Human))
BDBM281089
PNG
(US10022354, Example 29)
Show SMILES CC(C)c1cc([nH]n1)C(=O)N1CC[C@H](C1)NC(=O)C1CC1 |r|
Show InChI InChI=1S/C15H22N4O2/c1-9(2)12-7-13(18-17-12)15(21)19-6-5-11(8-19)16-14(20)10-3-4-10/h7,9-11H,3-6,8H2,1-2H3,(H,16,20)(H,17,18)/t11-/m1/s1
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n/an/a<500n/an/an/an/an/an/a



The University of Texas MD Anderson Cancer Center

Curated by ChEMBL


Assay Description
Inhibition of ARID/PHD1 domain truncated human N-terminal His-SUMO-tagged KDM5A (1 to 588 residues) expressed in Escherichia coli using H3K4me3 as su...


J Med Chem 61: 3193-3208 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00261
BindingDB Entry DOI: 10.7270/Q2BC41Z0
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Lysine-specific demethylase 5A


(Homo sapiens (Human))
BDBM281089
PNG
(US10022354, Example 29)
Show SMILES CC(C)c1cc([nH]n1)C(=O)N1CC[C@H](C1)NC(=O)C1CC1 |r|
Show InChI InChI=1S/C15H22N4O2/c1-9(2)12-7-13(18-17-12)15(21)19-6-5-11(8-19)16-14(20)10-3-4-10/h7,9-11H,3-6,8H2,1-2H3,(H,16,20)(H,17,18)/t11-/m1/s1
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n/an/a 570n/an/an/an/an/an/a



The University of Texas MD Anderson Cancer Center

Curated by ChEMBL


Assay Description
Inhibition of recombinant human C-terminal FLAG-tagged KDM5A (1 to 1090 residues) expressed in baculovirus infected sf9 cells using biotinylated H3K4...


J Med Chem 61: 3193-3208 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00261
BindingDB Entry DOI: 10.7270/Q2BC41Z0
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Lysine-specific demethylase 5A


(Homo sapiens (Human))
BDBM281089
PNG
(US10022354, Example 29)
Show SMILES CC(C)c1cc([nH]n1)C(=O)N1CC[C@H](C1)NC(=O)C1CC1 |r|
Show InChI InChI=1S/C15H22N4O2/c1-9(2)12-7-13(18-17-12)15(21)19-6-5-11(8-19)16-14(20)10-3-4-10/h7,9-11H,3-6,8H2,1-2H3,(H,16,20)(H,17,18)/t11-/m1/s1
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n/an/a 2.40E+3n/an/an/an/an/an/a



The University of Texas MD Anderson Cancer Center

Curated by ChEMBL


Assay Description
Binding affinity at [3H]QNB radiolabeled muscarinic M2 receptor in rat heart.


J Med Chem 61: 3193-3208 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00261
BindingDB Entry DOI: 10.7270/Q2BC41Z0
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Lysine-specific demethylase 5A


(Homo sapiens (Human))
BDBM281089
PNG
(US10022354, Example 29)
Show SMILES CC(C)c1cc([nH]n1)C(=O)N1CC[C@H](C1)NC(=O)C1CC1 |r|
Show InChI InChI=1S/C15H22N4O2/c1-9(2)12-7-13(18-17-12)15(21)19-6-5-11(8-19)16-14(20)10-3-4-10/h7,9-11H,3-6,8H2,1-2H3,(H,16,20)(H,17,18)/t11-/m1/s1
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n/an/a 2.20E+4n/an/an/an/an/an/a



The University of Texas MD Anderson Cancer Center

Curated by ChEMBL


Assay Description
Inhibition of ARID/PHD1 domain truncated human N-terminal His-SUMO-tagged KDM5A (1 to 588 residues) expressed in Escherichia coli using H3K4me3 as su...


J Med Chem 61: 3193-3208 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00261
BindingDB Entry DOI: 10.7270/Q2BC41Z0
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Lysine-specific demethylase 5A


(Homo sapiens (Human))
BDBM281089
PNG
(US10022354, Example 29)
Show SMILES CC(C)c1cc([nH]n1)C(=O)N1CC[C@H](C1)NC(=O)C1CC1 |r|
Show InChI InChI=1S/C15H22N4O2/c1-9(2)12-7-13(18-17-12)15(21)19-6-5-11(8-19)16-14(20)10-3-4-10/h7,9-11H,3-6,8H2,1-2H3,(H,16,20)(H,17,18)/t11-/m1/s1
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n/an/an/a 2.40E+3n/an/an/an/an/a



The University of Texas MD Anderson Cancer Center

Curated by ChEMBL


Assay Description
Binding affinity to ARID/PHD1/Zn binding domain truncated human N-terminal His-SUMO-tagged KDM5A (1 to 588 residues) expressed in Escherichia coli by...


J Med Chem 61: 3193-3208 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00261
BindingDB Entry DOI: 10.7270/Q2BC41Z0
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Lysine-specific demethylase 5A


(Homo sapiens (Human))
BDBM281089
PNG
(US10022354, Example 29)
Show SMILES CC(C)c1cc([nH]n1)C(=O)N1CC[C@H](C1)NC(=O)C1CC1 |r|
Show InChI InChI=1S/C15H22N4O2/c1-9(2)12-7-13(18-17-12)15(21)19-6-5-11(8-19)16-14(20)10-3-4-10/h7,9-11H,3-6,8H2,1-2H3,(H,16,20)(H,17,18)/t11-/m1/s1
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n/an/an/an/a 960n/an/an/an/a



Genentech Inc., 1 DNA Way, South San Francisco, CA 94080, USA. Electronic address: liang.jun@gene.com.

Curated by ChEMBL


Assay Description
Inhibition of KDM5A in human PC9 cells assessed as increase in H3K4me3 level after 5 days by mass-spectrometric method


Bioorg Med Chem Lett 27: 2974-2981 (2017)


Article DOI: 10.1016/j.bmcl.2017.05.016
BindingDB Entry DOI: 10.7270/Q2RF5XFT
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)