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Compile Data Set for Download or QSAR

Found 305 hits with Last Name = 'leung' and Initial = 'ik'   
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 2A


(Homo sapiens (Human))
BDBM50395076
PNG
(CHEMBL2164243)
Show SMILES CN(C)NC(=O)CCC(O)=O
Show InChI InChI=1S/C6H12N2O3/c1-8(2)7-5(9)3-4-6(10)11/h3-4H2,1-2H3,(H,7,9)(H,10,11)
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1.97E+3n/an/an/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Competitive inhibition of human KDM2A expressed in Escherichia coli using 2-oxoglutarate by enzyme kinetic assay


J Med Chem 55: 6639-43 (2012)


Article DOI: 10.1021/jm300677j
BindingDB Entry DOI: 10.7270/Q2JH3N9S
More data for this
Ligand-Target Pair
1-phosphatidylinositol phosphodiesterase


(Bacillus cereus)
BDBM50555554
PNG
(CHEMBL4751563)
Show SMILES [K;v0+].[#16-]-[#6](=S)-[#8]-[#6]-1-[#6]-[#6]-2-[#6]-[#6]-[#6]-1-[#6]-2
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6.40E+3n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of Bacillus cereus phospholipase C by amplex red assay


Citation and Details

Article DOI: 10.1016/j.ejmech.2019.111919
BindingDB Entry DOI: 10.7270/Q2KH0S0K
More data for this
Ligand-Target Pair
1-phosphatidylinositol phosphodiesterase


(Bacillus cereus)
BDBM50555553
PNG
(CHEMBL4764001)
Show SMILES CCCCCOC(=O)CC(CSP([O-])(=O)OCC[N+](C)(C)C)C(=O)OCCCCC
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7.00E+3n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of Bacillus cereus phospholipase C using L-alpha-phosphatidylcholine as substrate by Lineweaver-Burk plot analysis


Citation and Details

Article DOI: 10.1016/j.ejmech.2019.111919
BindingDB Entry DOI: 10.7270/Q2KH0S0K
More data for this
Ligand-Target Pair
1-phosphatidylinositol phosphodiesterase


(Bacillus cereus)
BDBM50555552
PNG
(CHEMBL4785156)
Show SMILES ON1CCCCN(O)C1=O
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7.10E+4n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of Bacillus cereus PC-phospholipase C using phosphoryl-choline as substrate by molybdenum blue dye based assay


Citation and Details

Article DOI: 10.1016/j.ejmech.2019.111919
BindingDB Entry DOI: 10.7270/Q2KH0S0K
More data for this
Ligand-Target Pair
Lysine-specific demethylase 2A


(Homo sapiens (Human))
BDBM50395076
PNG
(CHEMBL2164243)
Show SMILES CN(C)NC(=O)CCC(O)=O
Show InChI InChI=1S/C6H12N2O3/c1-8(2)7-5(9)3-4-6(10)11/h3-4H2,1-2H3,(H,7,9)(H,10,11)
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8.50E+4n/an/an/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Mixed type inhibition of human KDM2A expressed in Escherichia coli assessed inhibition constant for compound-enzyme-substrate complex using methyl ly...


J Med Chem 55: 6639-43 (2012)


Article DOI: 10.1021/jm300677j
BindingDB Entry DOI: 10.7270/Q2JH3N9S
More data for this
Ligand-Target Pair
Egl nine homolog 1


(Homo sapiens (Human))
BDBM50424584
PNG
(CHEMBL2312530)
Show SMILES OC(=O)Cc1csc(=NC(=O)CS(=O)(=O)Cc2ccc3ccccc3c2)n1O |w:8.8|
Show InChI InChI=1S/C18H16N2O6S2/c21-16(19-18-20(24)15(9-27-18)8-17(22)23)11-28(25,26)10-12-5-6-13-3-1-2-4-14(13)7-12/h1-7,9,24H,8,10-11H2,(H,22,23)
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n/an/a 20n/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of human PHD2 catalytic domain (181 to 426) Mn2 expressed in Escherichia coli by NMR spectroscopic analysis


J Med Chem 56: 547-55 (2013)


Article DOI: 10.1021/jm301583m
BindingDB Entry DOI: 10.7270/Q26Q1ZJV
More data for this
Ligand-Target Pair
Egl nine homolog 1


(Homo sapiens (Human))
BDBM50303765
PNG
(2-(3-hydroxy-2-((naphthalen-2-ylsulfonyl)carbonyli...)
Show SMILES OC(=O)Cc1cs\c(=N/C(=O)S(=O)(=O)c2ccc3ccccc3c2)n1O
Show InChI InChI=1S/C16H12N2O6S2/c19-14(20)8-12-9-25-15(18(12)22)17-16(21)26(23,24)13-6-5-10-3-1-2-4-11(10)7-13/h1-7,9,22H,8H2,(H,19,20)/b17-15-
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n/an/a 21n/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of human PHD2 at 293K temperature by solvent relaxation technique


J Med Chem 53: 867-75 (2010)


Article DOI: 10.1021/jm901537q
BindingDB Entry DOI: 10.7270/Q2JD4WWN
More data for this
Ligand-Target Pair
Tyrosyl-DNA phosphodiesterase 1


(Homo sapiens (Human))
BDBM50507151
PNG
(CHEMBL4438274)
Show SMILES CC(=O)C1=C(O)C=C2Oc3c(c(O)c(C)c(O)c3-c3csc(N\N=C\c4ccc(Br)cc4)n3)[C@@]2(C)C1=O |r,c:3,t:6|
Show InChI InChI=1S/C26H20BrN3O6S/c1-11-21(33)19(15-10-37-25(29-15)30-28-9-13-4-6-14(27)7-5-13)23-20(22(11)34)26(3)17(36-23)8-16(32)18(12(2)31)24(26)35/h4-10,32-34H,1-3H3,(H,29,30)/b28-9+/t26-/m0/s1
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n/an/a 26n/an/an/an/an/an/a



Siberian Branch of the Russian Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of recombinant human full-length N-terminal His-tagged Tdp1 expressed in Escherichia coli BL21 (DE3) using 5'-(5,6 FAM-aac gtc agg gtc ttc...


Eur J Med Chem 161: 581-593 (2019)


Article DOI: 10.1016/j.ejmech.2018.10.055
BindingDB Entry DOI: 10.7270/Q2B56P1F
More data for this
Ligand-Target Pair
Tyrosyl-DNA phosphodiesterase 1


(Homo sapiens (Human))
BDBM50507140
PNG
(CHEMBL4440514)
Show SMILES CC(=O)C1=C(O)C=C2Oc3c(c(O)c(C)c(O)c3-c3csc(N\N=C\c4ccc(cc4)[N+]([O-])=O)n3)[C@@]2(C)C1=O |r,c:3,t:6|
Show InChI InChI=1S/C26H20N4O8S/c1-11-21(33)19(15-10-39-25(28-15)29-27-9-13-4-6-14(7-5-13)30(36)37)23-20(22(11)34)26(3)17(38-23)8-16(32)18(12(2)31)24(26)35/h4-10,32-34H,1-3H3,(H,28,29)/b27-9+/t26-/m0/s1
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n/an/a 35n/an/an/an/an/an/a



Siberian Branch of the Russian Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of recombinant human full-length N-terminal His-tagged Tdp1 expressed in Escherichia coli BL21 (DE3) using 5'-(5,6 FAM-aac gtc agg gtc ttc...


Eur J Med Chem 161: 581-593 (2019)


Article DOI: 10.1016/j.ejmech.2018.10.055
BindingDB Entry DOI: 10.7270/Q2B56P1F
More data for this
Ligand-Target Pair
Lysine-specific demethylase 2A


(Homo sapiens (Human))
BDBM50596053
PNG
(CHEMBL5173876)
Show SMILES OC(=O)\C=C\C(=O)NNC(=O)c1cnccc1Cc1ccccc1
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n/an/a 63n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01204
BindingDB Entry DOI: 10.7270/Q2BR8X83
More data for this
Ligand-Target Pair
Tyrosyl-DNA phosphodiesterase 1


(Homo sapiens (Human))
BDBM50507150
PNG
(CHEMBL4440114)
Show SMILES CC(=O)C1=C(O)C=C2Oc3c(c(O)c(C)c(O)c3-c3csc(N\N=C\c4ccc(Cl)cc4)n3)[C@@]2(C)C1=O |r,c:3,t:6|
Show InChI InChI=1S/C26H20ClN3O6S/c1-11-21(33)19(15-10-37-25(29-15)30-28-9-13-4-6-14(27)7-5-13)23-20(22(11)34)26(3)17(36-23)8-16(32)18(12(2)31)24(26)35/h4-10,32-34H,1-3H3,(H,29,30)/b28-9+/t26-/m0/s1
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n/an/a 68n/an/an/an/an/an/a



Siberian Branch of the Russian Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of recombinant human full-length N-terminal His-tagged Tdp1 expressed in Escherichia coli BL21 (DE3) using 5'-(5,6 FAM-aac gtc agg gtc ttc...


Eur J Med Chem 161: 581-593 (2019)


Article DOI: 10.1016/j.ejmech.2018.10.055
BindingDB Entry DOI: 10.7270/Q2B56P1F
More data for this
Ligand-Target Pair
Egl nine homolog 1


(Homo sapiens (Human))
BDBM50193145
PNG
(2-(1-chloro-4-hydroxyisoquinoline-3-carboxamido)ac...)
Show SMILES OC(=O)CNC(=O)c1nc(Cl)c2ccccc2c1O
Show InChI InChI=1S/C12H9ClN2O4/c13-11-7-4-2-1-3-6(7)10(18)9(15-11)12(19)14-5-8(16)17/h1-4,18H,5H2,(H,14,19)(H,16,17)
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n/an/a 70n/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of human PHD2 catalytic domain (181 to 426) Mn2 expressed in Escherichia coli by NMR spectroscopic analysis


J Med Chem 56: 547-55 (2013)


Article DOI: 10.1021/jm301583m
BindingDB Entry DOI: 10.7270/Q26Q1ZJV
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Egl nine homolog 1


(Homo sapiens (Human))
BDBM50193145
PNG
(2-(1-chloro-4-hydroxyisoquinoline-3-carboxamido)ac...)
Show SMILES OC(=O)CNC(=O)c1nc(Cl)c2ccccc2c1O
Show InChI InChI=1S/C12H9ClN2O4/c13-11-7-4-2-1-3-6(7)10(18)9(15-11)12(19)14-5-8(16)17/h1-4,18H,5H2,(H,14,19)(H,16,17)
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n/an/a 73n/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of human PHD2 at 293K temperature by solvent relaxation technique


J Med Chem 53: 867-75 (2010)


Article DOI: 10.1021/jm901537q
BindingDB Entry DOI: 10.7270/Q2JD4WWN
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Alpha-ketoglutarate-dependent dioxygenase FTO


(Homo sapiens (Human))
BDBM50606681
PNG
(CHEMBL5219846)
Show SMILES OC(=O)CNC(=O)c1nc(Nc2ccc(cc2)[N+]([O-])=O)ccc1O
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n/an/a 80n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01204
BindingDB Entry DOI: 10.7270/Q2BR8X83
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosyl-DNA phosphodiesterase 1


(Homo sapiens (Human))
BDBM50507155
PNG
(CHEMBL4587610)
Show SMILES CC(=O)C1=C(O)C=C2Oc3c(c(O)c(C)c(O)c3-c3csc(N\N=C\c4cccc(c4)[N+]([O-])=O)n3)[C@@]2(C)C1=O |r,c:3,t:6|
Show InChI InChI=1S/C26H20N4O8S/c1-11-21(33)19(15-10-39-25(28-15)29-27-9-13-5-4-6-14(7-13)30(36)37)23-20(22(11)34)26(3)17(38-23)8-16(32)18(12(2)31)24(26)35/h4-10,32-34H,1-3H3,(H,28,29)/b27-9+/t26-/m0/s1
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n/an/a 86n/an/an/an/an/an/a



Siberian Branch of the Russian Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of recombinant human full-length N-terminal His-tagged Tdp1 expressed in Escherichia coli BL21 (DE3) using 5'-(5,6 FAM-aac gtc agg gtc ttc...


Eur J Med Chem 161: 581-593 (2019)


Article DOI: 10.1016/j.ejmech.2018.10.055
BindingDB Entry DOI: 10.7270/Q2B56P1F
More data for this
Ligand-Target Pair
Tyrosyl-DNA phosphodiesterase 1


(Homo sapiens (Human))
BDBM11995
PNG
(2-chloro-5-(2,5-dimethyl-1H-pyrrol-1-yl)benzoic ac...)
Show SMILES Cc1ccc(C)n1-c1ccc(Cl)c(c1)C(O)=O
Show InChI InChI=1S/C13H12ClNO2/c1-8-3-4-9(2)15(8)10-5-6-12(14)11(7-10)13(16)17/h3-7H,1-2H3,(H,16,17)
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n/an/a 110n/an/an/an/an/an/a



Siberian Branch of the Russian Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of Tdp1 (unknown origin)


Eur J Med Chem 161: 581-593 (2019)


Article DOI: 10.1016/j.ejmech.2018.10.055
BindingDB Entry DOI: 10.7270/Q2B56P1F
More data for this
Ligand-Target Pair
Tyrosyl-DNA phosphodiesterase 1


(Homo sapiens (Human))
BDBM50507156
PNG
(CHEMBL4475772)
Show SMILES CC(=O)C1=C(O)C=C2Oc3c(c(O)c(C)c(O)c3-c3csc(N\N=C\c4ccc(F)cc4)n3)[C@@]2(C)C1=O |r,c:3,t:6|
Show InChI InChI=1S/C26H20FN3O6S/c1-11-21(33)19(15-10-37-25(29-15)30-28-9-13-4-6-14(27)7-5-13)23-20(22(11)34)26(3)17(36-23)8-16(32)18(12(2)31)24(26)35/h4-10,32-34H,1-3H3,(H,29,30)/b28-9+/t26-/m0/s1
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n/an/a 150n/an/an/an/an/an/a



Siberian Branch of the Russian Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of recombinant human full-length N-terminal His-tagged Tdp1 expressed in Escherichia coli BL21 (DE3) using 5'-(5,6 FAM-aac gtc agg gtc ttc...


Eur J Med Chem 161: 581-593 (2019)


Article DOI: 10.1016/j.ejmech.2018.10.055
BindingDB Entry DOI: 10.7270/Q2B56P1F
More data for this
Ligand-Target Pair
Tyrosyl-DNA phosphodiesterase 1


(Homo sapiens (Human))
BDBM50507139
PNG
(CHEMBL4446104)
Show SMILES COc1ccc(\C=N\Nc2nc(cs2)-c2c3OC4=CC(O)=C(C(C)=O)C(=O)[C@]4(C)c3c(O)c(C)c2O)cc1 |r,t:18,21|
Show InChI InChI=1S/C27H23N3O7S/c1-12-22(33)20(16-11-38-26(29-16)30-28-10-14-5-7-15(36-4)8-6-14)24-21(23(12)34)27(3)18(37-24)9-17(32)19(13(2)31)25(27)35/h5-11,32-34H,1-4H3,(H,29,30)/b28-10+/t27-/m0/s1
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n/an/a 158n/an/an/an/an/an/a



Siberian Branch of the Russian Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of recombinant human full-length N-terminal His-tagged Tdp1 expressed in Escherichia coli BL21 (DE3) using 5'-(5,6 FAM-aac gtc agg gtc ttc...


Eur J Med Chem 161: 581-593 (2019)


Article DOI: 10.1016/j.ejmech.2018.10.055
BindingDB Entry DOI: 10.7270/Q2B56P1F
More data for this
Ligand-Target Pair
Peptidoglycan D,D-transpeptidase FtsI


(Pseudomonas aeruginosa)
BDBM50240426
PNG
((2S,5R,6R)-6-{[(2R)-2-{[(4-ethyl-2,3-dioxopiperazi...)
Show SMILES CCN1CCN(C(=O)N[C@@H](C(=O)N[C@H]2[C@H]3SC(C)(C)[C@@H](N3C2=O)C(O)=O)c2ccccc2)C(=O)C1=O |r|
Show InChI InChI=1S/C23H27N5O7S/c1-4-26-10-11-27(19(32)18(26)31)22(35)25-13(12-8-6-5-7-9-12)16(29)24-14-17(30)28-15(21(33)34)23(2,3)36-20(14)28/h5-9,13-15,20H,4,10-11H2,1-3H3,(H,24,29)(H,25,35)(H,33,34)/t13-,14-,15+,20-/m1/s1
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n/an/a 166n/an/an/an/a7.225



University of Oxford



Assay Description
An appropriate amount of enzyme (4uM) was pre-incubated with the (5R)- or 5(S)-penicilloic acid in the assay buffer (50mM HEPES-NaOH buffer (pH 7.2) ...


ACS Chem Biol 8: 2112-6 (2013)


Article DOI: 10.1021/cb400200h
BindingDB Entry DOI: 10.7270/Q2VT1QRK
More data for this
Ligand-Target Pair
Tyrosyl-DNA phosphodiesterase 1


(Homo sapiens (Human))
BDBM50507153
PNG
(CHEMBL4551119)
Show SMILES CC(=O)C1=C(O)C=C2Oc3c(c(O)c(C)c(O)c3-c3csc(N\N=C\c4ccccc4)n3)[C@@]2(C)C1=O |r,c:3,t:6|
Show InChI InChI=1S/C26H21N3O6S/c1-12-21(32)19(15-11-36-25(28-15)29-27-10-14-7-5-4-6-8-14)23-20(22(12)33)26(3)17(35-23)9-16(31)18(13(2)30)24(26)34/h4-11,31-33H,1-3H3,(H,28,29)/b27-10+/t26-/m0/s1
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n/an/a 172n/an/an/an/an/an/a



Siberian Branch of the Russian Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of recombinant human full-length N-terminal His-tagged Tdp1 expressed in Escherichia coli BL21 (DE3) using 5'-(5,6 FAM-aac gtc agg gtc ttc...


Eur J Med Chem 161: 581-593 (2019)


Article DOI: 10.1016/j.ejmech.2018.10.055
BindingDB Entry DOI: 10.7270/Q2B56P1F
More data for this
Ligand-Target Pair
Tyrosyl-DNA phosphodiesterase 1


(Homo sapiens (Human))
BDBM50507152
PNG
(CHEMBL4436400)
Show SMILES COc1cc(\C=N\Nc2nc(cs2)-c2c3OC4=CC(O)=C(C(C)=O)C(=O)[C@]4(C)c3c(O)c(C)c2O)ccc1O |r,t:17,20|
Show InChI InChI=1S/C27H23N3O8S/c1-11-22(34)20(14-10-39-26(29-14)30-28-9-13-5-6-15(32)17(7-13)37-4)24-21(23(11)35)27(3)18(38-24)8-16(33)19(12(2)31)25(27)36/h5-10,32-35H,1-4H3,(H,29,30)/b28-9+/t27-/m0/s1
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Siberian Branch of the Russian Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of recombinant human full-length N-terminal His-tagged Tdp1 expressed in Escherichia coli BL21 (DE3) using 5'-(5,6 FAM-aac gtc agg gtc ttc...


Eur J Med Chem 161: 581-593 (2019)


Article DOI: 10.1016/j.ejmech.2018.10.055
BindingDB Entry DOI: 10.7270/Q2B56P1F
More data for this
Ligand-Target Pair
Lysine-specific demethylase 3A


(Homo sapiens (Human))
BDBM50396018
PNG
(CHEMBL1230640)
Show SMILES OC(=O)c1ccc(O)c2ncccc12
Show InChI InChI=1S/C10H7NO3/c12-8-4-3-7(10(13)14)6-2-1-5-11-9(6)8/h1-5,12H,(H,13,14)
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Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01204
BindingDB Entry DOI: 10.7270/Q2BR8X83
More data for this
Ligand-Target Pair
Lysine-specific demethylase 4A


(Homo sapiens (Human))
BDBM50396018
PNG
(CHEMBL1230640)
Show SMILES OC(=O)c1ccc(O)c2ncccc12
Show InChI InChI=1S/C10H7NO3/c12-8-4-3-7(10(13)14)6-2-1-5-11-9(6)8/h1-5,12H,(H,13,14)
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Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01204
BindingDB Entry DOI: 10.7270/Q2BR8X83
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Lysine-specific demethylase 6A


(Homo sapiens (Human))
BDBM50396018
PNG
(CHEMBL1230640)
Show SMILES OC(=O)c1ccc(O)c2ncccc12
Show InChI InChI=1S/C10H7NO3/c12-8-4-3-7(10(13)14)6-2-1-5-11-9(6)8/h1-5,12H,(H,13,14)
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Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01204
BindingDB Entry DOI: 10.7270/Q2BR8X83
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Lysine-specific demethylase 6B


(Homo sapiens (Human))
BDBM50396018
PNG
(CHEMBL1230640)
Show SMILES OC(=O)c1ccc(O)c2ncccc12
Show InChI InChI=1S/C10H7NO3/c12-8-4-3-7(10(13)14)6-2-1-5-11-9(6)8/h1-5,12H,(H,13,14)
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Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01204
BindingDB Entry DOI: 10.7270/Q2BR8X83
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Lysine-specific demethylase 2A


(Homo sapiens (Human))
BDBM50396018
PNG
(CHEMBL1230640)
Show SMILES OC(=O)c1ccc(O)c2ncccc12
Show InChI InChI=1S/C10H7NO3/c12-8-4-3-7(10(13)14)6-2-1-5-11-9(6)8/h1-5,12H,(H,13,14)
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Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01204
BindingDB Entry DOI: 10.7270/Q2BR8X83
More data for this
Ligand-Target Pair
Lysine-specific demethylase 4B


(Homo sapiens (Human))
BDBM50396018
PNG
(CHEMBL1230640)
Show SMILES OC(=O)c1ccc(O)c2ncccc12
Show InChI InChI=1S/C10H7NO3/c12-8-4-3-7(10(13)14)6-2-1-5-11-9(6)8/h1-5,12H,(H,13,14)
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Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01204
BindingDB Entry DOI: 10.7270/Q2BR8X83
More data for this
Ligand-Target Pair
Lysine-specific demethylase 4C


(Homo sapiens (Human))
BDBM50396018
PNG
(CHEMBL1230640)
Show SMILES OC(=O)c1ccc(O)c2ncccc12
Show InChI InChI=1S/C10H7NO3/c12-8-4-3-7(10(13)14)6-2-1-5-11-9(6)8/h1-5,12H,(H,13,14)
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Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01204
BindingDB Entry DOI: 10.7270/Q2BR8X83
More data for this
Ligand-Target Pair
Lysine-specific demethylase 4D


(Homo sapiens (Human))
BDBM50396018
PNG
(CHEMBL1230640)
Show SMILES OC(=O)c1ccc(O)c2ncccc12
Show InChI InChI=1S/C10H7NO3/c12-8-4-3-7(10(13)14)6-2-1-5-11-9(6)8/h1-5,12H,(H,13,14)
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Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01204
BindingDB Entry DOI: 10.7270/Q2BR8X83
More data for this
Ligand-Target Pair
Lysine-specific demethylase 4E


(Homo sapiens (Human))
BDBM50396018
PNG
(CHEMBL1230640)
Show SMILES OC(=O)c1ccc(O)c2ncccc12
Show InChI InChI=1S/C10H7NO3/c12-8-4-3-7(10(13)14)6-2-1-5-11-9(6)8/h1-5,12H,(H,13,14)
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Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01204
BindingDB Entry DOI: 10.7270/Q2BR8X83
More data for this
Ligand-Target Pair
Lysine-specific demethylase 5C


(Homo sapiens (Human))
BDBM50396018
PNG
(CHEMBL1230640)
Show SMILES OC(=O)c1ccc(O)c2ncccc12
Show InChI InChI=1S/C10H7NO3/c12-8-4-3-7(10(13)14)6-2-1-5-11-9(6)8/h1-5,12H,(H,13,14)
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Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01204
BindingDB Entry DOI: 10.7270/Q2BR8X83
More data for this
Ligand-Target Pair
Lysine-specific demethylase 4E


(Homo sapiens (Human))
BDBM50395083
PNG
(CHEMBL2164246)
Show SMILES NNC(=O)CCC(O)=O
Show InChI InChI=1S/C4H8N2O3/c5-6-3(7)1-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)
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University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of human KDM4E expressed in Escherichia coli using methyl lysine peptide substrate by AlphaScreen assay


J Med Chem 55: 6639-43 (2012)


Article DOI: 10.1021/jm300677j
BindingDB Entry DOI: 10.7270/Q2JH3N9S
More data for this
Ligand-Target Pair
Lysine-specific demethylase 2A


(Homo sapiens (Human))
BDBM50395083
PNG
(CHEMBL2164246)
Show SMILES NNC(=O)CCC(O)=O
Show InChI InChI=1S/C4H8N2O3/c5-6-3(7)1-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)
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University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of human KDM2A expressed in Escherichia coli using methyl lysine peptide substrate by AlphaScreen assay


J Med Chem 55: 6639-43 (2012)


Article DOI: 10.1021/jm300677j
BindingDB Entry DOI: 10.7270/Q2JH3N9S
More data for this
Ligand-Target Pair
Alpha-ketoglutarate-dependent dioxygenase FTO


(Homo sapiens (Human))
BDBM50606682
PNG
(CHEMBL5220094)
Show SMILES OC(=O)CNC(=O)c1nc(Nc2ccc(cn2)[N+]([O-])=O)ccc1O
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Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01204
BindingDB Entry DOI: 10.7270/Q2BR8X83
More data for this
Ligand-Target Pair
Tyrosyl-DNA phosphodiesterase 1


(Homo sapiens (Human))
BDBM81347
PNG
(L2037 (beta-lapachone))
Show SMILES CN(N=O)c1ccc(O)c(O)c1
Show InChI InChI=1S/C7H8N2O3/c1-9(8-12)5-2-3-6(10)7(11)4-5/h2-4,10-11H,1H3
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Siberian Branch of the Russian Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of recombinant human Tdp1 using 5'-biotin-GATCTAAAAGACTT-pY-3' as substrate measured after 20 mins by AlphaScreen assay


Eur J Med Chem 161: 581-593 (2019)


Article DOI: 10.1016/j.ejmech.2018.10.055
BindingDB Entry DOI: 10.7270/Q2B56P1F
More data for this
Ligand-Target Pair
Lysine-specific demethylase 2A


(Homo sapiens (Human))
BDBM50395078
PNG
(CHEMBL2164245)
Show SMILES CNNC(=O)CCC(O)=O
Show InChI InChI=1S/C5H10N2O3/c1-6-7-4(8)2-3-5(9)10/h6H,2-3H2,1H3,(H,7,8)(H,9,10)
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University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of human KDM2A expressed in Escherichia coli using methyl lysine peptide substrate by AlphaScreen assay


J Med Chem 55: 6639-43 (2012)


Article DOI: 10.1021/jm300677j
BindingDB Entry DOI: 10.7270/Q2JH3N9S
More data for this
Ligand-Target Pair
Lysine-specific demethylase 4E


(Homo sapiens (Human))
BDBM50129197
PNG
(4-(Hydroxyamino)-4-oxobutanoic acid | CHEMBL51979 ...)
Show SMILES ONC(=O)CCC(O)=O
Show InChI InChI=1S/C4H7NO4/c6-3(5-9)1-2-4(7)8/h9H,1-2H2,(H,5,6)(H,7,8)
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University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of human KDM4E expressed in Escherichia coli using methyl lysine peptide substrate by AlphaScreen assay


J Med Chem 55: 6639-43 (2012)


Article DOI: 10.1021/jm300677j
BindingDB Entry DOI: 10.7270/Q2JH3N9S
More data for this
Ligand-Target Pair
Lysine-specific demethylase 3A


(Homo sapiens (Human))
BDBM50596053
PNG
(CHEMBL5173876)
Show SMILES OC(=O)\C=C\C(=O)NNC(=O)c1cnccc1Cc1ccccc1
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Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01204
BindingDB Entry DOI: 10.7270/Q2BR8X83
More data for this
Ligand-Target Pair
Alpha-ketoglutarate-dependent dioxygenase FTO


(Homo sapiens (Human))
BDBM50606686
PNG
(CHEMBL5219336)
Show SMILES CNC(=O)c1ccc(Nc2ccc(O)c(n2)C(=O)NCC(O)=O)cc1
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Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01204
BindingDB Entry DOI: 10.7270/Q2BR8X83
More data for this
Ligand-Target Pair
Lysine-specific demethylase 2A


(Homo sapiens (Human))
BDBM50129197
PNG
(4-(Hydroxyamino)-4-oxobutanoic acid | CHEMBL51979 ...)
Show SMILES ONC(=O)CCC(O)=O
Show InChI InChI=1S/C4H7NO4/c6-3(5-9)1-2-4(7)8/h9H,1-2H2,(H,5,6)(H,7,8)
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University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of human KDM2A expressed in Escherichia coli using methyl lysine peptide substrate by AlphaScreen assay


J Med Chem 55: 6639-43 (2012)


Article DOI: 10.1021/jm300677j
BindingDB Entry DOI: 10.7270/Q2JH3N9S
More data for this
Ligand-Target Pair
Tyrosyl-DNA phosphodiesterase 1


(Homo sapiens (Human))
BDBM50507154
PNG
(CHEMBL4533174)
Show SMILES CC(=O)C1=C(O)C=C2Oc3c(c(O)c(C)c(O)c3-c3csc(N\N=C\c4ccc(O)cc4)n3)[C@@]2(C)C1=O |r,c:3,t:6|
Show InChI InChI=1S/C26H21N3O7S/c1-11-21(33)19(15-10-37-25(28-15)29-27-9-13-4-6-14(31)7-5-13)23-20(22(11)34)26(3)17(36-23)8-16(32)18(12(2)30)24(26)35/h4-10,31-34H,1-3H3,(H,28,29)/b27-9+/t26-/m0/s1
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Siberian Branch of the Russian Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of recombinant human full-length N-terminal His-tagged Tdp1 expressed in Escherichia coli BL21 (DE3) using 5'-(5,6 FAM-aac gtc agg gtc ttc...


Eur J Med Chem 161: 581-593 (2019)


Article DOI: 10.1016/j.ejmech.2018.10.055
BindingDB Entry DOI: 10.7270/Q2B56P1F
More data for this
Ligand-Target Pair
Lysine-specific demethylase 5C


(Homo sapiens (Human))
BDBM50395083
PNG
(CHEMBL2164246)
Show SMILES NNC(=O)CCC(O)=O
Show InChI InChI=1S/C4H8N2O3/c5-6-3(7)1-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)
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n/an/a 480n/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of human KDM5C catalytic domain expressed in Sf9 cells using methyl lysine peptide substrate by AlphaScreen assay


J Med Chem 55: 6639-43 (2012)


Article DOI: 10.1021/jm300677j
BindingDB Entry DOI: 10.7270/Q2JH3N9S
More data for this
Ligand-Target Pair
Histone lysine demethylase PHF8


(Homo sapiens (Human))
BDBM50395083
PNG
(CHEMBL2164246)
Show SMILES NNC(=O)CCC(O)=O
Show InChI InChI=1S/C4H8N2O3/c5-6-3(7)1-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)
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University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of human PHF8 expressed in Escherichia coli using methyl lysine peptide substrate by AlphaScreen assay


J Med Chem 55: 6639-43 (2012)


Article DOI: 10.1021/jm300677j
BindingDB Entry DOI: 10.7270/Q2JH3N9S
More data for this
Ligand-Target Pair
Egl nine homolog 1


(Homo sapiens (Human))
BDBM50277935
PNG
((S)-2-(1-chloro-4-hydroxyisoquinoline-3-carboxamid...)
Show SMILES C[C@H](NC(=O)c1nc(Cl)c2ccccc2c1O)C(O)=O |r|
Show InChI InChI=1S/C13H11ClN2O4/c1-6(13(19)20)15-12(18)9-10(17)7-4-2-3-5-8(7)11(14)16-9/h2-6,17H,1H3,(H,15,18)(H,19,20)/t6-/m0/s1
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n/an/a 512n/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of human PHD2 at 293K temperature by solvent relaxation technique


J Med Chem 53: 867-75 (2010)


Article DOI: 10.1021/jm901537q
BindingDB Entry DOI: 10.7270/Q2JD4WWN
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Histone lysine demethylase PHF8


(Homo sapiens (Human))
BDBM50395076
PNG
(CHEMBL2164243)
Show SMILES CN(C)NC(=O)CCC(O)=O
Show InChI InChI=1S/C6H12N2O3/c1-8(2)7-5(9)3-4-6(10)11/h3-4H2,1-2H3,(H,7,9)(H,10,11)
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University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of human PHF8 expressed in Escherichia coli using methyl lysine peptide substrate by AlphaScreen assay


J Med Chem 55: 6639-43 (2012)


Article DOI: 10.1021/jm300677j
BindingDB Entry DOI: 10.7270/Q2JH3N9S
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Lysine-specific demethylase 2A


(Homo sapiens (Human))
BDBM50197063
PNG
(4,6-dioxoheptanoic acid | CHEMBL222824 | succinyla...)
Show SMILES CC(=O)CC(=O)CCC(O)=O
Show InChI InChI=1S/C7H10O4/c1-5(8)4-6(9)2-3-7(10)11/h2-4H2,1H3,(H,10,11)
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n/an/a 570n/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of human KDM2A expressed in Escherichia coli using methyl lysine peptide substrate by AlphaScreen assay


J Med Chem 55: 6639-43 (2012)


Article DOI: 10.1021/jm300677j
BindingDB Entry DOI: 10.7270/Q2JH3N9S
More data for this
Ligand-Target Pair
Tyrosyl-DNA phosphodiesterase 1


(Homo sapiens (Human))
BDBM50507148
PNG
(CHEMBL4455616)
Show SMILES CC(=O)C1=C(O)C=C2Oc3c(c(O)c(C)c(O)c3-c3csc(Nc4ccccc4)n3)[C@@]2(C)C1=O |r,c:3,t:6|
Show InChI InChI=1S/C25H20N2O6S/c1-11-20(30)18(14-10-34-24(27-14)26-13-7-5-4-6-8-13)22-19(21(11)31)25(3)16(33-22)9-15(29)17(12(2)28)23(25)32/h4-10,29-31H,1-3H3,(H,26,27)/t25-/m0/s1
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n/an/a 610n/an/an/an/an/an/a



Siberian Branch of the Russian Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of recombinant human full-length N-terminal His-tagged Tdp1 expressed in Escherichia coli BL21 (DE3) using 5'-(5,6 FAM-aac gtc agg gtc ttc...


Eur J Med Chem 161: 581-593 (2019)


Article DOI: 10.1016/j.ejmech.2018.10.055
BindingDB Entry DOI: 10.7270/Q2B56P1F
More data for this
Ligand-Target Pair
Alpha-ketoglutarate-dependent dioxygenase FTO


(Homo sapiens (Human))
BDBM50606684
PNG
(CHEMBL5220148)
Show SMILES Nc1ccc(Nc2ccc(O)c(n2)C(=O)NCC(O)=O)nc1
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TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01204
BindingDB Entry DOI: 10.7270/Q2BR8X83
More data for this
Ligand-Target Pair
Alpha-ketoglutarate-dependent dioxygenase FTO


(Homo sapiens (Human))
BDBM50606685
PNG
(CHEMBL5219099)
Show SMILES COC(=O)c1ccc(Nc2ccc(O)c(n2)C(=O)NCC(O)=O)cc1
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n/an/a 900n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01204
BindingDB Entry DOI: 10.7270/Q2BR8X83
More data for this
Ligand-Target Pair
Tyrosyl-DNA phosphodiesterase 1


(Homo sapiens (Human))
BDBM50388602
PNG
(FURAMIDINE)
Show SMILES NC(=N)c1ccc(cc1)-c1ccc(o1)-c1ccc(cc1)C(N)=N |w:1.0,20.23|
Show InChI InChI=1S/C18H16N4O/c19-17(20)13-5-1-11(2-6-13)15-9-10-16(23-15)12-3-7-14(8-4-12)18(21)22/h1-10H,(H3,19,20)(H3,21,22)
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n/an/a 1.00E+3n/an/an/an/an/an/a



Siberian Branch of the Russian Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of recombinant human full-length N-terminal His-tagged Tdp1 expressed in Escherichia coli BL21


Eur J Med Chem 161: 581-593 (2019)


Article DOI: 10.1016/j.ejmech.2018.10.055
BindingDB Entry DOI: 10.7270/Q2B56P1F
More data for this
Ligand-Target Pair
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