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Compile Data Set for Download or QSAR

Found 463 hits with Last Name = 'aihara' and Initial = 'h'   
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
Tyrosyl-DNA phosphodiesterase 2


(Homo sapiens (Human))		BDBM50521692
PNG
(CHEMBL4441013)
Show SMILES CS(=O)(=O)Nc1cccc(c1)-n1c2cc(ccc2cc2c1nc(=O)n(-c1ccc(Cl)cc1)c2=O)C#N
Show InChI InChI=1S/C25H16ClN5O4S/c1-36(34,35)29-18-3-2-4-20(13-18)30-22-11-15(14-27)5-6-16(22)12-21-23(30)28-25(33)31(24(21)32)19-9-7-17(26)8-10-19/h2-13,29H,1H3
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n/an/a 6.10n/an/an/an/an/an/a



National Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of humanized zebrafish TDP2 using 5'-(6-FAM-NHS) as substrate preincubated for 10 mins followed by substrate addition and measured after 6...

J Med Chem 62: 4669-4682 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00274
BindingDB Entry DOI: 10.7270/Q2F1934F
More data for this
Ligand-Target Pair
Tyrosyl-DNA phosphodiesterase 2


(Homo sapiens (Human))		BDBM50521699
PNG
(CHEMBL4572376)
Show SMILES CS(=O)(=O)Nc1ccc(cc1)-n1c2cc(ccc2cc2c1nc(=O)n(-c1ccc(Cl)cc1)c2=O)C#N
Show InChI InChI=1S/C25H16ClN5O4S/c1-36(34,35)29-18-6-10-19(11-7-18)30-22-12-15(14-27)2-3-16(22)13-21-23(30)28-25(33)31(24(21)32)20-8-4-17(26)5-9-20/h2-13,29H,1H3
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n/an/a 6.5n/an/an/an/an/an/a



National Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of humanized zebrafish TDP2 using 5'-(6-FAM-NHS) as substrate preincubated for 10 mins followed by substrate addition and measured after 6...

J Med Chem 62: 4669-4682 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00274
BindingDB Entry DOI: 10.7270/Q2F1934F
More data for this
Ligand-Target Pair
Tyrosyl-DNA phosphodiesterase 2


(Homo sapiens (Human))		BDBM50521689
PNG
(CHEMBL4436202)
Show SMILES Oc1cccc(c1)-n1c2cc(ccc2cc2c1nc(=O)n(-c1ccc(Cl)cc1)c2=O)C#N
Show InChI InChI=1S/C24H13ClN4O3/c25-16-6-8-17(9-7-16)29-23(31)20-11-15-5-4-14(13-26)10-21(15)28(22(20)27-24(29)32)18-2-1-3-19(30)12-18/h1-12,30H
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n/an/a 7.30n/an/an/an/an/an/a



National Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of humanized zebrafish TDP2 using 5'-(6-FAM-NHS) as substrate preincubated for 10 mins followed by substrate addition and measured after 6...

J Med Chem 62: 4669-4682 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00274
BindingDB Entry DOI: 10.7270/Q2F1934F
More data for this
Ligand-Target Pair
Tyrosyl-DNA phosphodiesterase 2


(Homo sapiens (Human))		BDBM50521691
PNG
(CHEMBL4587441)
Show SMILES Oc1cccc(c1)-n1c2cc(ccc2cc2c1nc(=O)n(-c1ccc(Cl)c(Cl)c1)c2=O)C#N
Show InChI InChI=1S/C24H12Cl2N4O3/c25-19-7-6-16(11-20(19)26)30-23(32)18-9-14-5-4-13(12-27)8-21(14)29(22(18)28-24(30)33)15-2-1-3-17(31)10-15/h1-11,31H
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n/an/a 14n/an/an/an/an/an/a



National Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of humanized zebrafish TDP2 using 5'-(6-FAM-NHS) as substrate preincubated for 10 mins followed by substrate addition and measured after 6...

J Med Chem 62: 4669-4682 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00274
BindingDB Entry DOI: 10.7270/Q2F1934F
More data for this
Ligand-Target Pair
Integrase


(Human immunodeficiency virus 1)		BDBM25351
PNG
(N-[2-(4-{[(4-fluorophenyl)methyl]carbamoyl}-5-hydr...)
Show SMILES Cc1nnc(o1)C(=O)NC(C)(C)c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1C
Show InChI InChI=1S/C20H21FN6O5/c1-10-25-26-17(32-10)16(30)24-20(2,3)19-23-13(14(28)18(31)27(19)4)15(29)22-9-11-5-7-12(21)8-6-11/h5-8,28H,9H2,1-4H3,(H,22,29)(H,24,30)
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n/an/a 15n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00203
BindingDB Entry DOI: 10.7270/Q2X352JX
More data for this
Ligand-Target Pair
Tyrosyl-DNA phosphodiesterase 2


(Homo sapiens (Human))		BDBM50521690
PNG
(CHEMBL4520052)
Show SMILES Oc1cccc(c1)-n1c2cc(ccc2cc2c1nc(=O)n(-c1cccc(Cl)c1)c2=O)C#N
Show InChI InChI=1S/C24H13ClN4O3/c25-16-3-1-4-17(11-16)29-23(31)20-10-15-8-7-14(13-26)9-21(15)28(22(20)27-24(29)32)18-5-2-6-19(30)12-18/h1-12,30H
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n/an/a 20n/an/an/an/an/an/a



National Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of humanized zebrafish TDP2 using 5'-(6-FAM-NHS) as substrate preincubated for 10 mins followed by substrate addition and measured after 6...

J Med Chem 62: 4669-4682 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00274
BindingDB Entry DOI: 10.7270/Q2F1934F
More data for this
Ligand-Target Pair
Tyrosyl-DNA phosphodiesterase 2


(Homo sapiens (Human))		BDBM188529
PNG
(2,4-Dioxo-10-[3-(1H-tetrazol-5-yl)phenyl]pyrimido[...)
Show SMILES O=c1nc2n(-c3cccc(c3)-n3cnnn3)c3cc(ccc3cc2c(=O)[nH]1)C#N
Show InChI InChI=1S/C19H10N8O2/c20-9-11-4-5-12-7-15-17(22-19(29)23-18(15)28)27(16(12)6-11)14-3-1-2-13(8-14)26-10-21-24-25-26/h1-8,10H,(H,23,28,29)
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National Institutes of Health



Assay Description
Ten-million cells (1 x 107), either human, chicken DT40 wild type, or knockout for TDP2 and complemented with human TDP2, were collected, washed, and...

ACS Chem Biol 11: 1925-33 (2016)


Article DOI: 10.1021/acschembio.5b01047
BindingDB Entry DOI: 10.7270/Q2G15ZN9
More data for this
Ligand-Target Pair
Tyrosyl-DNA phosphodiesterase 2 [E242G,S244A,Q278R,I281T,K282R,R316G,P318T,Y321CH323L]


(Mus musculus (Mouse))		BDBM188529
PNG
(2,4-Dioxo-10-[3-(1H-tetrazol-5-yl)phenyl]pyrimido[...)
Show SMILES O=c1nc2n(-c3cccc(c3)-n3cnnn3)c3cc(ccc3cc2c(=O)[nH]1)C#N
Show InChI InChI=1S/C19H10N8O2/c20-9-11-4-5-12-7-15-17(22-19(29)23-18(15)28)27(16(12)6-11)14-3-1-2-13(8-14)26-10-21-24-25-26/h1-8,10H,(H,23,28,29)
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n/an/a 29n/an/an/an/a7.5n/a



National Institutes of Health



Assay Description
TDP2 reactions were carried out as described previously23 with the following modifications. A 18-mer single-stranded oligonucleotide DNA substrate (&...

ACS Chem Biol 11: 1925-33 (2016)


Article DOI: 10.1021/acschembio.5b01047
BindingDB Entry DOI: 10.7270/Q2G15ZN9
More data for this
Ligand-Target Pair
Tyrosyl-DNA phosphodiesterase 2


(Homo sapiens (Human))		BDBM50521687
PNG
(CHEMBL4560735)
Show SMILES Oc1ccc(cc1)-n1c2cc(ccc2cc2c1nc(=O)n(-c1ccccc1)c2=O)C#N
Show InChI InChI=1S/C24H14N4O3/c25-14-15-6-7-16-13-20-22(27(21(16)12-15)18-8-10-19(29)11-9-18)26-24(31)28(23(20)30)17-4-2-1-3-5-17/h1-13,29H
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National Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of humanized zebrafish TDP2 using 5'-(6-FAM-NHS) as substrate preincubated for 10 mins followed by substrate addition and measured after 6...

J Med Chem 62: 4669-4682 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00274
BindingDB Entry DOI: 10.7270/Q2F1934F
More data for this
Ligand-Target Pair
Tyrosyl-DNA phosphodiesterase 2


(Homo sapiens (Human))		BDBM188529
PNG
(2,4-Dioxo-10-[3-(1H-tetrazol-5-yl)phenyl]pyrimido[...)
Show SMILES O=c1nc2n(-c3cccc(c3)-n3cnnn3)c3cc(ccc3cc2c(=O)[nH]1)C#N
Show InChI InChI=1S/C19H10N8O2/c20-9-11-4-5-12-7-15-17(22-19(29)23-18(15)28)27(16(12)6-11)14-3-1-2-13(8-14)26-10-21-24-25-26/h1-8,10H,(H,23,28,29)
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n/an/a 33n/an/an/an/a7.5n/a



National Institutes of Health



Assay Description
Ten-million cells (1 x 107), either human, chicken DT40 wild type, or knockout for TDP2 and complemented with human TDP2, were collected, washed, and...

ACS Chem Biol 11: 1925-33 (2016)


Article DOI: 10.1021/acschembio.5b01047
BindingDB Entry DOI: 10.7270/Q2G15ZN9
More data for this
Ligand-Target Pair
Tyrosyl-DNA phosphodiesterase 2


(Homo sapiens (Human))		BDBM50521697
PNG
(CHEMBL4468174)
Show SMILES Oc1ccc(cc1)-n1c2cc(ccc2cc2c1nc(=O)n(-c1ccc(Cl)cc1)c2=O)C#N
Show InChI InChI=1S/C24H13ClN4O3/c25-16-3-5-18(6-4-16)29-23(31)20-12-15-2-1-14(13-26)11-21(15)28(22(20)27-24(29)32)17-7-9-19(30)10-8-17/h1-12,30H
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National Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of humanized zebrafish TDP2 using 5'-(6-FAM-NHS) as substrate preincubated for 10 mins followed by substrate addition and measured after 6...

J Med Chem 62: 4669-4682 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00274
BindingDB Entry DOI: 10.7270/Q2F1934F
More data for this
Ligand-Target Pair
Tyrosyl-DNA phosphodiesterase 2


(Homo sapiens (Human))		BDBM50521698
PNG
(CHEMBL4555612)
Show SMILES NC(=O)c1cccc(c1)-n1c(=O)nc2n(-c3ccc(O)cc3)c3cc(ccc3cc2c1=O)C#N
Show InChI InChI=1S/C25H15N5O4/c26-13-14-4-5-15-12-20-23(29(21(15)10-14)17-6-8-19(31)9-7-17)28-25(34)30(24(20)33)18-3-1-2-16(11-18)22(27)32/h1-12,31H,(H2,27,32)
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n/an/a 35n/an/an/an/an/an/a



National Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of humanized zebrafish TDP2 using 5'-(6-FAM-NHS) as substrate preincubated for 10 mins followed by substrate addition and measured after 6...

J Med Chem 62: 4669-4682 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00274
BindingDB Entry DOI: 10.7270/Q2F1934F
More data for this
Ligand-Target Pair
Nucleosome-remodeling factor subunit BPTF


(Homo sapiens (Human))		BDBM50573200
PNG
(CHEMBL4861491)
Show SMILES Cn1ncc(Nc2ccc(CCN)cc2)c(Br)c1=O
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TBA

Assay Description
Inhibition of HIS9-tagged BPTF (unknown origin) expressed in Escherichia coli BL21 (DE3) cells incubated for 30 mins by AlphaScreen assay

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01294
BindingDB Entry DOI: 10.7270/Q2HM5D7G
More data for this
Ligand-Target Pair
Tyrosyl-DNA phosphodiesterase 2


(Homo sapiens (Human))		BDBM50521678
PNG
(CHEMBL4521151)
Show SMILES COC(=O)c1cccc(c1)-n1c(=O)nc2n(-c3ccc(O)cc3)c3cc(ccc3cc2c1=O)C#N
Show InChI InChI=1S/C26H16N4O5/c1-35-25(33)17-3-2-4-19(12-17)30-24(32)21-13-16-6-5-15(14-27)11-22(16)29(23(21)28-26(30)34)18-7-9-20(31)10-8-18/h2-13,31H,1H3
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National Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of humanized zebrafish TDP2 using 5'-(6-FAM-NHS) as substrate preincubated for 10 mins followed by substrate addition and measured after 6...

J Med Chem 62: 4669-4682 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00274
BindingDB Entry DOI: 10.7270/Q2F1934F
More data for this
Ligand-Target Pair
Tyrosyl-DNA phosphodiesterase 2


(Homo sapiens (Human))		BDBM188529
PNG
(2,4-Dioxo-10-[3-(1H-tetrazol-5-yl)phenyl]pyrimido[...)
Show SMILES O=c1nc2n(-c3cccc(c3)-n3cnnn3)c3cc(ccc3cc2c(=O)[nH]1)C#N
Show InChI InChI=1S/C19H10N8O2/c20-9-11-4-5-12-7-15-17(22-19(29)23-18(15)28)27(16(12)6-11)14-3-1-2-13(8-14)26-10-21-24-25-26/h1-8,10H,(H,23,28,29)
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n/an/a 40n/an/an/an/a7.5n/a



National Institutes of Health



Assay Description
TDP2 reactions were carried out as described previously23 with the following modifications. A 18-mer single-stranded oligonucleotide DNA substrate (&...

ACS Chem Biol 11: 1925-33 (2016)


Article DOI: 10.1021/acschembio.5b01047
BindingDB Entry DOI: 10.7270/Q2G15ZN9
More data for this
Ligand-Target Pair
Tyrosyl-DNA phosphodiesterase 2


(Homo sapiens (Human))		BDBM50518351
PNG
(CHEMBL4470500)
Show SMILES NC1=CC(N)=C2C=CC(=O)N=C2C1=O |c:6,10,t:1,4|
Show InChI InChI=1S/C9H7N3O2/c10-5-3-6(11)9(14)8-4(5)1-2-7(13)12-8/h1-3H,10-11H2
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University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of humanized zebrafish TDP2 using 5'-(6-FAM-NHS) as substrate preincubated for 10 mins followed by substrate addition and measured after 6...

Bioorg Med Chem Lett 29: 257-261 (2019)


Article DOI: 10.1016/j.bmcl.2018.11.044
BindingDB Entry DOI: 10.7270/Q2V98CFW
More data for this
Ligand-Target Pair
Tyrosyl-DNA phosphodiesterase 2


(Homo sapiens (Human))		BDBM50438848
PNG
(CHEMBL2420480)
Show SMILES O=c1nc2n(-c3cccc(c3)-c3nnn[nH]3)c3cc(ccc3cc2c(=O)[nH]1)C#N
Show InChI InChI=1S/C19H10N8O2/c20-9-10-4-5-11-8-14-17(21-19(29)22-18(14)28)27(15(11)6-10)13-3-1-2-12(7-13)16-23-25-26-24-16/h1-8H,(H,22,28,29)(H,23,24,25,26)
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n/an/a 41n/an/an/an/an/an/a



National Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of humanized zebrafish TDP2 using 5'-(6-FAM-NHS) as substrate preincubated for 10 mins followed by substrate addition and measured after 6...

J Med Chem 62: 4669-4682 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00274
BindingDB Entry DOI: 10.7270/Q2F1934F
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Tyrosyl-DNA phosphodiesterase 2


(Homo sapiens (Human))		BDBM50438864
PNG
(CHEMBL2420507)
Show SMILES Oc1cccc(c1)-n1c2cc(ccc2cc2c1nc(=O)[nH]c2=O)C#N
Show InChI InChI=1S/C18H10N4O3/c19-9-10-4-5-11-7-14-16(20-18(25)21-17(14)24)22(15(11)6-10)12-2-1-3-13(23)8-12/h1-8,23H,(H,21,24,25)
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National Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of humanized zebrafish TDP2 using 5'-(6-FAM-NHS) as substrate preincubated for 10 mins followed by substrate addition and measured after 6...

J Med Chem 62: 4669-4682 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00274
BindingDB Entry DOI: 10.7270/Q2F1934F
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))		BDBM50365262
PNG
((+)-JQ1 | (S)-JQ1 (1) | CHEMBL1957266 | JQ1 | US10...)
Show SMILES Cc1nnc2[C@H](CC(=O)OC(C)(C)C)N=C(c3c(C)c(C)sc3-n12)c1ccc(Cl)cc1 |r,c:14|
Show InChI InChI=1S/C23H25ClN4O2S/c1-12-13(2)31-22-19(12)20(15-7-9-16(24)10-8-15)25-17(11-18(29)30-23(4,5)6)21-27-26-14(3)28(21)22/h7-10,17H,11H2,1-6H3/t17-/m0/s1
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n/an/a 51n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of BRD4 D1 (unknown origin) by alphascreen assay

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01779
BindingDB Entry DOI: 10.7270/Q28056H6
More data for this
Ligand-Target Pair
Nucleosome-remodeling factor subunit BPTF


(Homo sapiens (Human))		BDBM50573201
PNG
(CHEMBL4848701)
Show SMILES CN(C)CCCc1ccc(Nc2cnn(C)c(=O)c2Cl)cc1
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TBA

Assay Description
Inhibition of HIS9-tagged BPTF (unknown origin) expressed in Escherichia coli BL21 (DE3) cells incubated for 30 mins by AlphaScreen assay

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01294
BindingDB Entry DOI: 10.7270/Q2HM5D7G
More data for this
Ligand-Target Pair
Tyrosyl-DNA phosphodiesterase 2


(Homo sapiens (Human))		BDBM50438863
PNG
(10-(4-Hydroxyphenyl)-2,4-dioxo-pyrimido[4,5-b]quin...)
Show SMILES Oc1ccc(cc1)-n1c2cc(ccc2cc2c1nc(=O)[nH]c2=O)C#N
Show InChI InChI=1S/C18H10N4O3/c19-9-10-1-2-11-8-14-16(20-18(25)21-17(14)24)22(15(11)7-10)12-3-5-13(23)6-4-12/h1-8,23H,(H,21,24,25)
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n/an/a 62n/an/an/an/a7.5n/a



National Institutes of Health



Assay Description
Ten-million cells (1 x 107), either human, chicken DT40 wild type, or knockout for TDP2 and complemented with human TDP2, were collected, washed, and...

ACS Chem Biol 11: 1925-33 (2016)


Article DOI: 10.1021/acschembio.5b01047
BindingDB Entry DOI: 10.7270/Q2G15ZN9
More data for this
Ligand-Target Pair
Tyrosyl-DNA phosphodiesterase 2


(Homo sapiens (Human))		BDBM50521701
PNG
(CHEMBL4457155)
Show SMILES Oc1ccc(cc1)-n1c2cc(ccc2cc2c1nc(=O)n(-c1ccc(Br)cc1)c2=O)C#N
Show InChI InChI=1S/C24H13BrN4O3/c25-16-3-5-18(6-4-16)29-23(31)20-12-15-2-1-14(13-26)11-21(15)28(22(20)27-24(29)32)17-7-9-19(30)10-8-17/h1-12,30H
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n/an/a 65n/an/an/an/an/an/a



National Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of humanized zebrafish TDP2 using 5'-(6-FAM-NHS) as substrate preincubated for 10 mins followed by substrate addition and measured after 6...

J Med Chem 62: 4669-4682 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00274
BindingDB Entry DOI: 10.7270/Q2F1934F
More data for this
Ligand-Target Pair
Nucleosome-remodeling factor subunit BPTF


(Homo sapiens (Human))		BDBM50573197
PNG
(CHEMBL4872300)
Show SMILES Cn1ncc(Nc2ccc(CCN)cc2)c(Cl)c1=O
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n/an/a 67n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of HIS9-tagged BPTF (unknown origin) expressed in Escherichia coli BL21 (DE3) cells incubated for 30 mins by AlphaScreen assay

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01294
BindingDB Entry DOI: 10.7270/Q2HM5D7G
More data for this
Ligand-Target Pair
Tyrosyl-DNA phosphodiesterase 2


(Homo sapiens (Human))		BDBM50521688
PNG
(CHEMBL4546104)
Show SMILES Oc1ccc(cc1)-n1c2cc(ccc2cc2c1nc(=O)n(-c1ccc(F)cc1)c2=O)C#N
Show InChI InChI=1S/C24H13FN4O3/c25-16-3-5-18(6-4-16)29-23(31)20-12-15-2-1-14(13-26)11-21(15)28(22(20)27-24(29)32)17-7-9-19(30)10-8-17/h1-12,30H
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n/an/a 70n/an/an/an/an/an/a



National Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of humanized zebrafish TDP2 using 5'-(6-FAM-NHS) as substrate preincubated for 10 mins followed by substrate addition and measured after 6...

J Med Chem 62: 4669-4682 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00274
BindingDB Entry DOI: 10.7270/Q2F1934F
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))		BDBM50365262
PNG
((+)-JQ1 | (S)-JQ1 (1) | CHEMBL1957266 | JQ1 | US10...)
Show SMILES Cc1nnc2[C@H](CC(=O)OC(C)(C)C)N=C(c3c(C)c(C)sc3-n12)c1ccc(Cl)cc1 |r,c:14|
Show InChI InChI=1S/C23H25ClN4O2S/c1-12-13(2)31-22-19(12)20(15-7-9-16(24)10-8-15)25-17(11-18(29)30-23(4,5)6)21-27-26-14(3)28(21)22/h7-10,17H,11H2,1-6H3/t17-/m0/s1
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n/an/a 72n/an/an/an/an/an/a


TBA

Assay Description
Binding affinity to BRD4 BD2 (unknown origin) by fluorescence anisotropy method

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00933
BindingDB Entry DOI: 10.7270/Q2PR80VN
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))		BDBM50365262
PNG
((+)-JQ1 | (S)-JQ1 (1) | CHEMBL1957266 | JQ1 | US10...)
Show SMILES Cc1nnc2[C@H](CC(=O)OC(C)(C)C)N=C(c3c(C)c(C)sc3-n12)c1ccc(Cl)cc1 |r,c:14|
Show InChI InChI=1S/C23H25ClN4O2S/c1-12-13(2)31-22-19(12)20(15-7-9-16(24)10-8-15)25-17(11-18(29)30-23(4,5)6)21-27-26-14(3)28(21)22/h7-10,17H,11H2,1-6H3/t17-/m0/s1
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n/an/a 77n/an/an/an/an/an/a


TBA

Assay Description
Binding affinity to BRD4 BD1 (unknown origin) by fluorescence anisotropy method

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00933
BindingDB Entry DOI: 10.7270/Q2PR80VN
More data for this
Ligand-Target Pair
Bromodomain-containing protein 3


(Homo sapiens (Human))		BDBM50365262
PNG
((+)-JQ1 | (S)-JQ1 (1) | CHEMBL1957266 | JQ1 | US10...)
Show SMILES Cc1nnc2[C@H](CC(=O)OC(C)(C)C)N=C(c3c(C)c(C)sc3-n12)c1ccc(Cl)cc1 |r,c:14|
Show InChI InChI=1S/C23H25ClN4O2S/c1-12-13(2)31-22-19(12)20(15-7-9-16(24)10-8-15)25-17(11-18(29)30-23(4,5)6)21-27-26-14(3)28(21)22/h7-10,17H,11H2,1-6H3/t17-/m0/s1
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n/an/a<80n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of BRD3 D1 (unknown origin) by competitive fluorescence anisotropy assay

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01779
BindingDB Entry DOI: 10.7270/Q28056H6
More data for this
Ligand-Target Pair
Integrase


(Human immunodeficiency virus 1)		BDBM50476539
PNG
(CHEMBL437708)
Show SMILES Oc1nc(nc(C(=O)NCc2ccccc2)c1O)-c1cccs1
Show InChI InChI=1S/C16H13N3O3S/c20-13-12(15(21)17-9-10-5-2-1-3-6-10)18-14(19-16(13)22)11-7-4-8-23-11/h1-8,20H,9H2,(H,17,21)(H,18,19,22)
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n/an/a 85n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00203
BindingDB Entry DOI: 10.7270/Q2X352JX
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))		BDBM50584418
PNG
(CHEMBL5082732)
Show SMILES CC(C)c1ccc(C)c(Oc2nccc(n2)-c2c(ncn2[C@H]2CCN(CCN(C)C)C2)-c2ccc(cc2)C(F)(F)F)c1 |r|
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n/an/a<92n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of BRD4 D1 (unknown origin) by competitive fluorescence anisotropy assay

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01779
BindingDB Entry DOI: 10.7270/Q28056H6
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))		BDBM50584414
PNG
(CHEMBL5087797)
Show SMILES CC(C)c1ccc(C)c(Oc2nccc(n2)-c2c(ncn2C2CCN(CCN(C)C)CC2)-c2ccc(cc2)C(F)(F)F)c1
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TBA

Assay Description
Inhibition of BRD4 D1 (unknown origin) by competitive fluorescence anisotropy assay

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01779
BindingDB Entry DOI: 10.7270/Q28056H6
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))		BDBM50584412
PNG
(CHEMBL5085224)
Show SMILES CCc1cc(C)cc(Oc2nccc(n2)-c2c(ncn2C2CCN(CCN(C)C)CC2)-c2ccc(cc2)C(F)(F)F)c1
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n/an/a<92n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of BRD4 D1 (unknown origin) by competitive fluorescence anisotropy assay

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01779
BindingDB Entry DOI: 10.7270/Q28056H6
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))		BDBM50584403
PNG
(CHEMBL5078890)
Show SMILES CC(C)c1ccc(C)c(Oc2nccc(n2)-c2c(ncn2C2CCNCC2)-c2ccc(I)cc2)c1
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n/an/a<92n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of BRD4 D1 (unknown origin) by competitive fluorescence anisotropy assay

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01779
BindingDB Entry DOI: 10.7270/Q28056H6
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))		BDBM50584400
PNG
(CHEMBL5075050)
Show SMILES CCc1cc(C)cc(Oc2nccc(n2)-c2c(ncn2C2CCNCC2)-c2ccc(I)cc2)c1
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n/an/a<92n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of BRD4 D1 (unknown origin) by competitive fluorescence anisotropy assay

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01779
BindingDB Entry DOI: 10.7270/Q28056H6
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))		BDBM50584393
PNG
(CHEMBL5085236)
Show SMILES Cc1cc(C)cc(Nc2nccc(n2)-c2c(ncn2C2CCNCC2)-c2ccc(I)cc2)c1
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TBA

Assay Description
Inhibition of BRD4 D1 (unknown origin) by competitive fluorescence anisotropy assay

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01779
BindingDB Entry DOI: 10.7270/Q28056H6
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))		BDBM50365262
PNG
((+)-JQ1 | (S)-JQ1 (1) | CHEMBL1957266 | JQ1 | US10...)
Show SMILES Cc1nnc2[C@H](CC(=O)OC(C)(C)C)N=C(c3c(C)c(C)sc3-n12)c1ccc(Cl)cc1 |r,c:14|
Show InChI InChI=1S/C23H25ClN4O2S/c1-12-13(2)31-22-19(12)20(15-7-9-16(24)10-8-15)25-17(11-18(29)30-23(4,5)6)21-27-26-14(3)28(21)22/h7-10,17H,11H2,1-6H3/t17-/m0/s1
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n/an/a<92n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of BRD4 D1 (unknown origin) by competitive fluorescence anisotropy assay

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01779
BindingDB Entry DOI: 10.7270/Q28056H6
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))		BDBM50365262
PNG
((+)-JQ1 | (S)-JQ1 (1) | CHEMBL1957266 | JQ1 | US10...)
Show SMILES Cc1nnc2[C@H](CC(=O)OC(C)(C)C)N=C(c3c(C)c(C)sc3-n12)c1ccc(Cl)cc1 |r,c:14|
Show InChI InChI=1S/C23H25ClN4O2S/c1-12-13(2)31-22-19(12)20(15-7-9-16(24)10-8-15)25-17(11-18(29)30-23(4,5)6)21-27-26-14(3)28(21)22/h7-10,17H,11H2,1-6H3/t17-/m0/s1
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n/an/a 94n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of BRD4 D2 (unknown origin) by competitive fluorescence anisotropy assay

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01779
BindingDB Entry DOI: 10.7270/Q28056H6
More data for this
Ligand-Target Pair
Bromodomain-containing protein 3


(Homo sapiens (Human))		BDBM50365262
PNG
((+)-JQ1 | (S)-JQ1 (1) | CHEMBL1957266 | JQ1 | US10...)
Show SMILES Cc1nnc2[C@H](CC(=O)OC(C)(C)C)N=C(c3c(C)c(C)sc3-n12)c1ccc(Cl)cc1 |r,c:14|
Show InChI InChI=1S/C23H25ClN4O2S/c1-12-13(2)31-22-19(12)20(15-7-9-16(24)10-8-15)25-17(11-18(29)30-23(4,5)6)21-27-26-14(3)28(21)22/h7-10,17H,11H2,1-6H3/t17-/m0/s1
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n/an/a 96n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of BRD3 D2 (unknown origin) by competitive fluorescence anisotropy assay

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01779
BindingDB Entry DOI: 10.7270/Q28056H6
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))		BDBM50584408
PNG
(CHEMBL5086716)
Show SMILES Cc1cc(C)cc(Oc2nccc(n2)-c2c(ncn2[C@H]2CCN(CCN)C2)-c2ccc(I)cc2)c1 |r|
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TBA

Assay Description
Inhibition of BRD4 D1 (unknown origin) by competitive fluorescence anisotropy assay

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01779
BindingDB Entry DOI: 10.7270/Q28056H6
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))		BDBM50584416
PNG
(CHEMBL5090760)
Show SMILES CCc1cc(C)cc(Oc2nccc(n2)-c2c(ncn2[C@H]2CCN(CCN(C)C)C2)-c2ccc(cc2)C(F)(F)F)c1 |r|
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TBA

Assay Description
Inhibition of BRD4 D1 (unknown origin) by competitive fluorescence anisotropy assay

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01779
BindingDB Entry DOI: 10.7270/Q28056H6
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))		BDBM50584399
PNG
(CHEMBL5089270)
Show SMILES CC(C)(C)c1cccc(Oc2nccc(n2)-c2c(ncn2C2CCNCC2)-c2ccc(I)cc2)c1
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TBA

Assay Description
Inhibition of BRD4 D1 (unknown origin) by competitive fluorescence anisotropy assay

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01779
BindingDB Entry DOI: 10.7270/Q28056H6
More data for this
Ligand-Target Pair
Bromodomain-containing protein 2


(Homo sapiens (Human))		BDBM50365262
PNG
((+)-JQ1 | (S)-JQ1 (1) | CHEMBL1957266 | JQ1 | US10...)
Show SMILES Cc1nnc2[C@H](CC(=O)OC(C)(C)C)N=C(c3c(C)c(C)sc3-n12)c1ccc(Cl)cc1 |r,c:14|
Show InChI InChI=1S/C23H25ClN4O2S/c1-12-13(2)31-22-19(12)20(15-7-9-16(24)10-8-15)25-17(11-18(29)30-23(4,5)6)21-27-26-14(3)28(21)22/h7-10,17H,11H2,1-6H3/t17-/m0/s1
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TBA

Assay Description
Inhibition of BRD2 D2 (unknown origin) by competitive fluorescence anisotropy assay

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01779
BindingDB Entry DOI: 10.7270/Q28056H6
More data for this
Ligand-Target Pair
Bromodomain testis-specific protein


(Homo sapiens (Human))		BDBM50365262
PNG
((+)-JQ1 | (S)-JQ1 (1) | CHEMBL1957266 | JQ1 | US10...)
Show SMILES Cc1nnc2[C@H](CC(=O)OC(C)(C)C)N=C(c3c(C)c(C)sc3-n12)c1ccc(Cl)cc1 |r,c:14|
Show InChI InChI=1S/C23H25ClN4O2S/c1-12-13(2)31-22-19(12)20(15-7-9-16(24)10-8-15)25-17(11-18(29)30-23(4,5)6)21-27-26-14(3)28(21)22/h7-10,17H,11H2,1-6H3/t17-/m0/s1
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TBA

Assay Description
Inhibition of BRDT D1 (unknown origin) by competitive fluorescence anisotropy assay

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01779
BindingDB Entry DOI: 10.7270/Q28056H6
More data for this
Ligand-Target Pair
Tyrosyl-DNA phosphodiesterase 2


(Homo sapiens (Human))		BDBM50521702
PNG
(CHEMBL4518508)
Show SMILES OC(=O)c1cccc(COc2ccc(cc2)-n2c3cc(ccc3cc3c2nc(=O)[nH]c3=O)C#N)c1
Show InChI InChI=1S/C26H16N4O5/c27-13-15-4-5-17-12-21-23(28-26(34)29-24(21)31)30(22(17)11-15)19-6-8-20(9-7-19)35-14-16-2-1-3-18(10-16)25(32)33/h1-12H,14H2,(H,32,33)(H,29,31,34)
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National Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of humanized zebrafish TDP2 using 5'-(6-FAM-NHS) as substrate preincubated for 10 mins followed by substrate addition and measured after 6...

J Med Chem 62: 4669-4682 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00274
BindingDB Entry DOI: 10.7270/Q2F1934F
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))		BDBM50582040
PNG
(CHEMBL5083660)
Show SMILES CN(C)CCN1CCC(CC1)n1nnc(C)c1-c1cccc(Oc2cc(C)cc(C)c2)n1
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n/an/a 137n/an/an/an/an/an/a


TBA

Assay Description
Binding affinity to BRD4 BD1 (unknown origin) by fluorescence anisotropy method

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00933
BindingDB Entry DOI: 10.7270/Q2PR80VN
More data for this
Ligand-Target Pair
Tyrosyl-DNA phosphodiesterase 2


(Homo sapiens (Human))		BDBM50438863
PNG
(10-(4-Hydroxyphenyl)-2,4-dioxo-pyrimido[4,5-b]quin...)
Show SMILES Oc1ccc(cc1)-n1c2cc(ccc2cc2c1nc(=O)[nH]c2=O)C#N
Show InChI InChI=1S/C18H10N4O3/c19-9-10-1-2-11-8-14-16(20-18(25)21-17(14)24)22(15(11)7-10)12-3-5-13(23)6-4-12/h1-8,23H,(H,21,24,25)
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National Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of humanized zebrafish TDP2 using 5'-(6-FAM-NHS) as substrate preincubated for 10 mins followed by substrate addition and measured after 6...

J Med Chem 62: 4669-4682 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00274
BindingDB Entry DOI: 10.7270/Q2F1934F
More data for this
Ligand-Target Pair
Bromodomain-containing protein 2


(Homo sapiens (Human))		BDBM50365262
PNG
((+)-JQ1 | (S)-JQ1 (1) | CHEMBL1957266 | JQ1 | US10...)
Show SMILES Cc1nnc2[C@H](CC(=O)OC(C)(C)C)N=C(c3c(C)c(C)sc3-n12)c1ccc(Cl)cc1 |r,c:14|
Show InChI InChI=1S/C23H25ClN4O2S/c1-12-13(2)31-22-19(12)20(15-7-9-16(24)10-8-15)25-17(11-18(29)30-23(4,5)6)21-27-26-14(3)28(21)22/h7-10,17H,11H2,1-6H3/t17-/m0/s1
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TBA

Assay Description
Inhibition of BRD2 D1 (unknown origin) by competitive fluorescence anisotropy assay

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01779
BindingDB Entry DOI: 10.7270/Q28056H6
More data for this
Ligand-Target Pair
Tyrosyl-DNA phosphodiesterase 2


(Homo sapiens (Human))		BDBM50438863
PNG
(10-(4-Hydroxyphenyl)-2,4-dioxo-pyrimido[4,5-b]quin...)
Show SMILES Oc1ccc(cc1)-n1c2cc(ccc2cc2c1nc(=O)[nH]c2=O)C#N
Show InChI InChI=1S/C18H10N4O3/c19-9-10-1-2-11-8-14-16(20-18(25)21-17(14)24)22(15(11)7-10)12-3-5-13(23)6-4-12/h1-8,23H,(H,21,24,25)
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National Institutes of Health



Assay Description
TDP2 reactions were carried out as described previously23 with the following modifications. A 18-mer single-stranded oligonucleotide DNA substrate (&...

ACS Chem Biol 11: 1925-33 (2016)


Article DOI: 10.1021/acschembio.5b01047
BindingDB Entry DOI: 10.7270/Q2G15ZN9
More data for this
Ligand-Target Pair
Tyrosyl-DNA phosphodiesterase 2


(Homo sapiens (Human))		BDBM50521683
PNG
(CHEMBL4576353)
Show SMILES COC(=O)c1cccc(COc2ccc(cc2)-n2c3cc(ccc3cc3c2nc(=O)[nH]c3=O)C#N)c1
Show InChI InChI=1S/C27H18N4O5/c1-35-26(33)19-4-2-3-17(11-19)15-36-21-9-7-20(8-10-21)31-23-12-16(14-28)5-6-18(23)13-22-24(31)29-27(34)30-25(22)32/h2-13H,15H2,1H3,(H,30,32,34)
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National Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of humanized zebrafish TDP2 using 5'-(6-FAM-NHS) as substrate preincubated for 10 mins followed by substrate addition and measured after 6...

J Med Chem 62: 4669-4682 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00274
BindingDB Entry DOI: 10.7270/Q2F1934F
More data for this
Ligand-Target Pair
Nucleosome-remodeling factor subunit BPTF


(Homo sapiens (Human))		BDBM50573198
PNG
(CHEMBL4848138)
Show SMILES CN(C)CCc1ccc(Nc2cnn(C)c(=O)c2Cl)cc1
PDB
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TBA

Assay Description
Inhibition of HIS9-tagged BPTF (unknown origin) expressed in Escherichia coli BL21 (DE3) cells incubated for 30 mins by AlphaScreen assay

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01294
BindingDB Entry DOI: 10.7270/Q2HM5D7G
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Tyrosyl-DNA phosphodiesterase 2 [E242G,S244A,Q278R,I281T,K282R,R316G,P318T,Y321CH323L]


(Mus musculus (Mouse))		BDBM50438863
PNG
(10-(4-Hydroxyphenyl)-2,4-dioxo-pyrimido[4,5-b]quin...)
Show SMILES Oc1ccc(cc1)-n1c2cc(ccc2cc2c1nc(=O)[nH]c2=O)C#N
Show InChI InChI=1S/C18H10N4O3/c19-9-10-1-2-11-8-14-16(20-18(25)21-17(14)24)22(15(11)7-10)12-3-5-13(23)6-4-12/h1-8,23H,(H,21,24,25)
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n/an/a 170n/an/an/an/a7.5n/a



National Institutes of Health



Assay Description
TDP2 reactions were carried out as described previously23 with the following modifications. A 18-mer single-stranded oligonucleotide DNA substrate (&...

ACS Chem Biol 11: 1925-33 (2016)


Article DOI: 10.1021/acschembio.5b01047
BindingDB Entry DOI: 10.7270/Q2G15ZN9
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
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