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PubMed code 29537847

Compile data set for download or QSAR
Found 30 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
Lysine-specific demethylase 5A


(Homo sapiens (Human))		BDBM50245002
PNG
(CHEMBL4081571)
Show SMILES CN1CCCC1CCOC(c1cc2nccc(C(O)=O)c2[nH]1)c1ccccc1Cl
Show InChI InChI=1S/C22H24ClN3O3/c1-26-11-4-5-14(26)9-12-29-21(15-6-2-3-7-17(15)23)19-13-18-20(25-19)16(22(27)28)8-10-24-18/h2-3,6-8,10,13-14,21,25H,4-5,9,11-12H2,1H3,(H,27,28)
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n/an/a 290n/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))		BDBM50245003
PNG
(CHEMBL4066179)
Show SMILES OC(=O)c1ccnc2cc([nH]c12)C(OCCCN1CCCCC1)c1ccccc1Cl
Show InChI InChI=1S/C23H26ClN3O3/c24-18-8-3-2-7-16(18)22(30-14-6-13-27-11-4-1-5-12-27)20-15-19-21(26-20)17(23(28)29)9-10-25-19/h2-3,7-10,15,22,26H,1,4-6,11-14H2,(H,28,29)
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n/an/a 430n/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<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))		BDBM50245000
PNG
(CHEMBL4096760)
Show SMILES OC(=O)c1ccnc2cc([nH]c12)[C@@H](OCCN1CCCCC1)c1ccccc1Cl |r|
Show InChI InChI=1S/C22H24ClN3O3/c23-17-7-3-2-6-15(17)21(29-13-12-26-10-4-1-5-11-26)19-14-18-20(25-19)16(22(27)28)8-9-24-18/h2-3,6-9,14,21,25H,1,4-5,10-13H2,(H,27,28)/t21-/m0/s1
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n/an/a 590n/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))		BDBM50245037
PNG
(CHEMBL4062359)
Show SMILES OC(=O)c1ccnc2cc([nH]c12)[C@H](OCCN1CCCCC1)c1ccccc1Cl |r|
Show InChI InChI=1S/C22H24ClN3O3/c23-17-7-3-2-6-15(17)21(29-13-12-26-10-4-1-5-11-26)19-14-18-20(25-19)16(22(27)28)8-9-24-18/h2-3,6-9,14,21,25H,1,4-5,10-13H2,(H,27,28)/t21-/m1/s1
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n/an/a 670n/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))		BDBM50245004
PNG
(CHEMBL4090351)
Show SMILES OC(=O)c1ccnc2cc([nH]c12)C(OCCN1CCCCC1)c1ccccc1Cl
Show InChI InChI=1S/C22H24ClN3O3/c23-17-7-3-2-6-15(17)21(29-13-12-26-10-4-1-5-11-26)19-14-18-20(25-19)16(22(27)28)8-9-24-18/h2-3,6-9,14,21,25H,1,4-5,10-13H2,(H,27,28)
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n/an/a 690n/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))		BDBM50245006
PNG
(CHEMBL4077310)
Show SMILES Cn1ccnc1CCOC(c1cc2nccc(C(O)=O)c2[nH]1)c1ccccc1Cl
Show InChI InChI=1S/C21H19ClN4O3/c1-26-10-9-24-18(26)7-11-29-20(13-4-2-3-5-15(13)22)17-12-16-19(25-17)14(21(27)28)6-8-23-16/h2-6,8-10,12,20,25H,7,11H2,1H3,(H,27,28)
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n/an/a 1.40E+3n/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))		BDBM281088
PNG
(US10022354, Example 28)
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-/m0/s1
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n/an/a 1.80E+3n/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
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))		BDBM281088
PNG
(US10022354, Example 28)
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-/m0/s1
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n/an/a 4.30E+3n/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
Lysine-specific demethylase 5A


(Homo sapiens (Human))		BDBM50245005
PNG
(CHEMBL4070992)
Show SMILES OC(=O)c1ccnc2cc([nH]c12)C(OCCN1CCC(F)(F)CC1)c1ccccc1Cl
Show InChI InChI=1S/C22H22ClF2N3O3/c23-16-4-2-1-3-14(16)20(31-12-11-28-9-6-22(24,25)7-10-28)18-13-17-19(27-18)15(21(29)30)5-8-26-17/h1-5,8,13,20,27H,6-7,9-12H2,(H,29,30)
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n/an/a 4.50E+3n/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))		BDBM320423
PNG
(2-[(2-chlorophenyl)-propoxy- methyl]-1H-pyrrolo[3,...)
Show SMILES CCCOC(c1cc2nccc(C(O)=O)c2[nH]1)c1ccccc1Cl
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n/an/a 6.70E+3n/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))		BDBM281088
PNG
(US10022354, Example 28)
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-/m0/s1
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n/an/a 1.10E+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
Lysine-specific demethylase 5A


(Homo sapiens (Human))		BDBM223320
PNG
(KDOAM-25)
Show SMILES CCN(CCN(C)C)C(=O)CNCc1cc(ccn1)C(N)=O
Show InChI InChI=1S/C15H25N5O2/c1-4-20(8-7-19(2)3)14(21)11-17-10-13-9-12(15(16)22)5-6-18-13/h5-6,9,17H,4,7-8,10-11H2,1-3H3,(H2,16,22)
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n/an/a 1.80E+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/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))		BDBM50245001
PNG
(CHEMBL4059617)
Show SMILES OC(=O)c1ccnc2cc([nH]c12)C(OCC1CCC(F)(F)CC1)c1ccccc1Cl
Show InChI InChI=1S/C22H21ClF2N2O3/c23-16-4-2-1-3-14(16)20(30-12-13-5-8-22(24,25)9-6-13)18-11-17-19(27-18)15(21(28)29)7-10-26-17/h1-4,7,10-11,13,20,27H,5-6,8-9,12H2,(H,28,29)
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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 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))		BDBM281088
PNG
(US10022354, Example 28)
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-/m0/s1
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n/an/a 1.40E+5n/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 cortex.

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
Lysine-specific demethylase 5A


(Homo sapiens (Human))		BDBM223320
PNG
(KDOAM-25)
Show SMILES CCN(CCN(C)C)C(=O)CNCc1cc(ccn1)C(N)=O
Show InChI InChI=1S/C15H25N5O2/c1-4-20(8-7-19(2)3)14(21)11-17-10-13-9-12(15(16)22)5-6-18-13/h5-6,9,17H,4,7-8,10-11H2,1-3H3,(H2,16,22)
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n/an/an/a 2.70E+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))		BDBM320423
PNG
(2-[(2-chlorophenyl)-propoxy- methyl]-1H-pyrrolo[3,...)
Show SMILES CCCOC(c1cc2nccc(C(O)=O)c2[nH]1)c1ccccc1Cl
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n/an/an/a 530n/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))		BDBM50245037
PNG
(CHEMBL4062359)
Show SMILES OC(=O)c1ccnc2cc([nH]c12)[C@H](OCCN1CCCCC1)c1ccccc1Cl |r|
Show InChI InChI=1S/C22H24ClN3O3/c23-17-7-3-2-6-15(17)21(29-13-12-26-10-4-1-5-11-26)19-14-18-20(25-19)16(22(27)28)8-9-24-18/h2-3,6-9,14,21,25H,1,4-5,10-13H2,(H,27,28)/t21-/m1/s1
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n/an/an/a 220n/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))		BDBM50245002
PNG
(CHEMBL4081571)
Show SMILES CN1CCCC1CCOC(c1cc2nccc(C(O)=O)c2[nH]1)c1ccccc1Cl
Show InChI InChI=1S/C22H24ClN3O3/c1-26-11-4-5-14(26)9-12-29-21(15-6-2-3-7-17(15)23)19-13-18-20(25-19)16(22(27)28)8-10-24-18/h2-3,6-8,10,13-14,21,25H,4-5,9,11-12H2,1H3,(H,27,28)
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n/an/an/a 150n/an/an/an/an/a



The University of Texas MD Anderson Cancer Center

Curated by ChEMBL


Assay Description
Binding affinity at [3H]QNB and GppNHp 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))		BDBM50245001
PNG
(CHEMBL4059617)
Show SMILES OC(=O)c1ccnc2cc([nH]c12)C(OCC1CCC(F)(F)CC1)c1ccccc1Cl
Show InChI InChI=1S/C22H21ClF2N2O3/c23-16-4-2-1-3-14(16)20(30-12-13-5-8-22(24,25)9-6-13)18-11-17-19(27-18)15(21(28)29)7-10-26-17/h1-4,7,10-11,13,20,27H,5-6,8-9,12H2,(H,28,29)
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n/an/an/a 470n/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))		BDBM50245000
PNG
(CHEMBL4096760)
Show SMILES OC(=O)c1ccnc2cc([nH]c12)[C@@H](OCCN1CCCCC1)c1ccccc1Cl |r|
Show InChI InChI=1S/C22H24ClN3O3/c23-17-7-3-2-6-15(17)21(29-13-12-26-10-4-1-5-11-26)19-14-18-20(25-19)16(22(27)28)8-9-24-18/h2-3,6-9,14,21,25H,1,4-5,10-13H2,(H,27,28)/t21-/m0/s1
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n/an/an/a 60n/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/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))		BDBM50245004
PNG
(CHEMBL4090351)
Show SMILES OC(=O)c1ccnc2cc([nH]c12)C(OCCN1CCCCC1)c1ccccc1Cl
Show InChI InChI=1S/C22H24ClN3O3/c23-17-7-3-2-6-15(17)21(29-13-12-26-10-4-1-5-11-26)19-14-18-20(25-19)16(22(27)28)8-9-24-18/h2-3,6-9,14,21,25H,1,4-5,10-13H2,(H,27,28)
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n/an/an/a 180n/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))		BDBM50245006
PNG
(CHEMBL4077310)
Show SMILES Cn1ccnc1CCOC(c1cc2nccc(C(O)=O)c2[nH]1)c1ccccc1Cl
Show InChI InChI=1S/C21H19ClN4O3/c1-26-10-9-24-18(26)7-11-29-20(13-4-2-3-5-15(13)22)17-12-16-19(25-17)14(21(27)28)6-8-23-16/h2-6,8-10,12,20,25H,7,11H2,1H3,(H,27,28)
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n/an/an/a 410n/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))		BDBM50245005
PNG
(CHEMBL4070992)
Show SMILES OC(=O)c1ccnc2cc([nH]c12)C(OCCN1CCC(F)(F)CC1)c1ccccc1Cl
Show InChI InChI=1S/C22H22ClF2N3O3/c23-16-4-2-1-3-14(16)20(31-12-11-28-9-6-22(24,25)7-10-28)18-13-17-19(27-18)15(21(29)30)5-8-26-17/h1-5,8,13,20,27H,6-7,9-12H2,(H,29,30)
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n/an/an/a 210n/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))		BDBM50245003
PNG
(CHEMBL4066179)
Show SMILES OC(=O)c1ccnc2cc([nH]c12)C(OCCCN1CCCCC1)c1ccccc1Cl
Show InChI InChI=1S/C23H26ClN3O3/c24-18-8-3-2-7-16(18)22(30-14-6-13-27-11-4-1-5-12-27)20-15-19-21(26-20)17(23(28)29)9-10-25-19/h2-3,7-10,15,22,26H,1,4-6,11-14H2,(H,28,29)
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n/an/an/a 250n/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))		BDBM281088
PNG
(US10022354, Example 28)
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-/m0/s1
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n/an/an/a>1.20E+4n/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
* indicates data uncertainty>20%