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Compile Data Set for Download or QSAR

Marvin 2D Structure

Wt: 191.2
BDBM50030938
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Wt: 236.2
BDBM50030942
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Wt: 223.2
BDBM50030951
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Wt: 238.3
BDBM50030936
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Wt: 211.2
BDBM50030937
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Wt: 160.1
BDBM50030939
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Wt: 190.2
BDBM50030940
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Wt: 216.2
BDBM50030941
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Wt: 238.2
BDBM50030959
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Wt: 236.3
BDBM50030967
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Wt: 159.1
BDBM50096297
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Wt: 216.2
BDBM50093463
Wt: 218.2
BDBM50093464
Wt: 232.2
BDBM50093465
Wt: 232.2
BDBM50093467
Displayed 1 to 15 (of 101 total )  |  Next  |  Last  >>

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 21 hits in this display   
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
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM50093465
PNG
(CHEMBL3586692)
Show SMILES Cc1cc2cccc(NCCCO)c2[nH]c1=O
Show InChI InChI=1S/C19H24N6O4/c1-10(11-5-3-2-4-6-11)7-21-19-23-16(20)13-17(24-19)25(9-22-13)18-15(28)14(27)12(8-26)29-18/h2-6,9-10,12,14-15,18,26-28H,7-8H2,1H3,(H3,20,21,23,24)/t10?,12?,14-,15-,18?/m0/s1
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n/an/a 5.01E+3n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of I-BET762 from 6His-Thr-BRD4 (1 to 477) BD1 (unknown origin) harboring BD2 Y390A mutant after 30 mins by TR-FRET analysis


J Med Chem 58: 5649-73 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00772
BindingDB Entry DOI: 10.7270/Q2PR7XQN
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM50093464
PNG
(CHEMBL3586691)
Show SMILES Cc1cc2cccc(NCCO)c2[nH]c1=O
Show InChI InChI=1S/C17H20N6O4/c18-17-21-14(19-6-9-4-2-1-3-5-9)11-15(22-17)23(8-20-11)16-13(26)12(25)10(7-24)27-16/h1-5,8,10,12-13,16,24-26H,6-7H2,(H3,18,19,21,22)/t10?,12-,13-,16?/m0/s1
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n/an/a 3.98E+4n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of I-BET762 from 6His-Thr-BRD4 (1 to 477) BD1 (unknown origin) harboring BD2 Y390A mutant after 30 mins by TR-FRET analysis


J Med Chem 58: 5649-73 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00772
BindingDB Entry DOI: 10.7270/Q2PR7XQN
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM50096297
PNG
(CHEMBL3586688)
Show SMILES Cc1cc2ccccc2[nH]c1=O
Show InChI InChI=1S/C10H9NO/c1-7-6-8-4-2-3-5-9(8)11-10(7)12/h2-6H,1H3,(H,11,12)
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n/an/a 3.98E+4n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of I-BET762 from 6His-Thr-BRD4 (1 to 477) BD1 (unknown origin) harboring BD2 Y390A mutant after 30 mins by TR-FRET analysis


J Med Chem 58: 5649-73 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00772
BindingDB Entry DOI: 10.7270/Q2PR7XQN
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM50093463
PNG
(CHEMBL3586690)
Show SMILES CCCNc1cccc2cc(C)c(=O)[nH]c12
Show InChI InChI=1S/C16H24N6O4/c17-13-10-14(21-16(20-13)19-8-4-2-1-3-5-8)22(7-18-10)15-12(25)11(24)9(6-23)26-15/h7-9,11-12,15,23-25H,1-6H2,(H3,17,19,20,21)/t9?,11-,12-,15?/m0/s1
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n/an/a<5.01E+4n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of I-BET762 from 6His-Thr-BRD4 (1 to 477) BD1 (unknown origin) harboring BD2 Y390A mutant after 30 mins by TR-FRET analysis


J Med Chem 58: 5649-73 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00772
BindingDB Entry DOI: 10.7270/Q2PR7XQN
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM50093467
PNG
(CHEMBL3586694)
Show SMILES COCCNc1cccc2cc(C)c(=O)[nH]c12
Show InChI InChI=1S/C18H22N6O5/c19-15-12-16(24(8-21-12)17-14(28)13(27)11(7-25)29-17)23-18(22-15)20-6-10(26)9-4-2-1-3-5-9/h1-5,8,10-11,13-14,17,25-28H,6-7H2,(H3,19,20,22,23)/t10?,11?,13-,14-,17?/m0/s1
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n/an/a<5.01E+4n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of I-BET762 from 6His-Thr-BRD4 (1 to 477) BD1 (unknown origin) harboring BD2 Y390A mutant after 30 mins by TR-FRET analysis


J Med Chem 58: 5649-73 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00772
BindingDB Entry DOI: 10.7270/Q2PR7XQN
More data for this
Ligand-Target Pair
ATPase family AAA domain-containing protein 2


(Homo sapiens)
BDBM50093463
PNG
(CHEMBL3586690)
Show SMILES CCCNc1cccc2cc(C)c(=O)[nH]c12
Show InChI InChI=1S/C16H24N6O4/c17-13-10-14(21-16(20-13)19-8-4-2-1-3-5-8)22(7-18-10)15-12(25)11(24)9(6-23)26-15/h7-9,11-12,15,23-25H,1-6H2,(H3,17,19,20,21)/t9?,11-,12-,15?/m0/s1
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n/an/a<1.00E+5n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of histone H4 peptide from FLAG-6His-Tev-ATAD2 (981 to 1121) (unknown origin) expressed in Escherichia coli BL21 (DE3) after 30 mins by ...


J Med Chem 58: 5649-73 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00772
BindingDB Entry DOI: 10.7270/Q2PR7XQN
More data for this
Ligand-Target Pair
ATPase family AAA domain-containing protein 2


(Homo sapiens)
BDBM50093465
PNG
(CHEMBL3586692)
Show SMILES Cc1cc2cccc(NCCCO)c2[nH]c1=O
Show InChI InChI=1S/C19H24N6O4/c1-10(11-5-3-2-4-6-11)7-21-19-23-16(20)13-17(24-19)25(9-22-13)18-15(28)14(27)12(8-26)29-18/h2-6,9-10,12,14-15,18,26-28H,7-8H2,1H3,(H3,20,21,23,24)/t10?,12?,14-,15-,18?/m0/s1
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n/an/a<1.00E+5n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of histone H4 peptide from FLAG-6His-Tev-ATAD2 (981 to 1121) (unknown origin) expressed in Escherichia coli BL21 (DE3) after 30 mins by ...


J Med Chem 58: 5649-73 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00772
BindingDB Entry DOI: 10.7270/Q2PR7XQN
More data for this
Ligand-Target Pair
ATPase family AAA domain-containing protein 2


(Homo sapiens)
BDBM50093464
PNG
(CHEMBL3586691)
Show SMILES Cc1cc2cccc(NCCO)c2[nH]c1=O
Show InChI InChI=1S/C17H20N6O4/c18-17-21-14(19-6-9-4-2-1-3-5-9)11-15(22-17)23(8-20-11)16-13(26)12(25)10(7-24)27-16/h1-5,8,10,12-13,16,24-26H,6-7H2,(H3,18,19,21,22)/t10?,12-,13-,16?/m0/s1
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n/an/a<1.00E+5n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of histone H4 peptide from FLAG-6His-Tev-ATAD2 (981 to 1121) (unknown origin) expressed in Escherichia coli BL21 (DE3) after 30 mins by ...


J Med Chem 58: 5649-73 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00772
BindingDB Entry DOI: 10.7270/Q2PR7XQN
More data for this
Ligand-Target Pair
ATPase family AAA domain-containing protein 2


(Homo sapiens)
BDBM50093467
PNG
(CHEMBL3586694)
Show SMILES COCCNc1cccc2cc(C)c(=O)[nH]c12
Show InChI InChI=1S/C18H22N6O5/c19-15-12-16(24(8-21-12)17-14(28)13(27)11(7-25)29-17)23-18(22-15)20-6-10(26)9-4-2-1-3-5-9/h1-5,8,10-11,13-14,17,25-28H,6-7H2,(H3,19,20,22,23)/t10?,11?,13-,14-,17?/m0/s1
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n/an/a<1.00E+5n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of histone H4 peptide from FLAG-6His-Tev-ATAD2 (981 to 1121) (unknown origin) expressed in Escherichia coli BL21 (DE3) after 30 mins by ...


J Med Chem 58: 5649-73 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00772
BindingDB Entry DOI: 10.7270/Q2PR7XQN
More data for this
Ligand-Target Pair
ATPase family AAA domain-containing protein 2


(Homo sapiens)
BDBM50096297
PNG
(CHEMBL3586688)
Show SMILES Cc1cc2ccccc2[nH]c1=O
Show InChI InChI=1S/C10H9NO/c1-7-6-8-4-2-3-5-9(8)11-10(7)12/h2-6H,1H3,(H,11,12)
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n/an/a<1.00E+6n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of histone H4 peptide from FLAG-6His-Tev-ATAD2 (981 to 1121) (unknown origin) expressed in Escherichia coli BL21 (DE3) after 30 mins by ...


J Med Chem 58: 5649-73 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00772
BindingDB Entry DOI: 10.7270/Q2PR7XQN
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
ATPase family AAA domain-containing protein 2


(Homo sapiens)
BDBM50030942
PNG
(CHEMBL3356574)
Show SMILES Nc1cccc(c1)-c1n[nH]c(n1)-c1ccccc1
Show InChI InChI=1S/C14H12N4/c15-12-8-4-7-11(9-12)14-16-13(17-18-14)10-5-2-1-3-6-10/h1-9H,15H2,(H,16,17,18)
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n/an/an/a 3.50E+5n/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Binding affinity to ATAD2 (unknown origin) by protein-observe NMR spectroscopy


Bioorg Med Chem Lett 25: 2461-8 (2015)


Article DOI: 10.1016/j.bmcl.2015.04.089
BindingDB Entry DOI: 10.7270/Q2SF2XVC
More data for this
Ligand-Target Pair
ATPase family AAA domain-containing protein 2


(Homo sapiens)
BDBM50030967
PNG
(CHEMBL1338624)
Show SMILES NC1=NC2=C(CCCC2)C2(CCCCC2)S1
Show InChI InChI=1S/C13H20N2S/c14-12-15-11-7-3-2-6-10(11)13(16-12)8-4-1-5-9-13/h1-9H2,(H2,14,15)
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n/an/an/a 4.00E+5n/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Binding affinity to human ATAD2 (979 to 1108 aa) expressed in Escherichia coli BL21 (DE3) by SOFAST-HMQC NMR spectroscopy


J Med Chem 57: 9687-92 (2014)


Article DOI: 10.1021/jm501035j
BindingDB Entry DOI: 10.7270/Q29Z96G7
More data for this
Ligand-Target Pair
ATPase family AAA domain-containing protein 2


(Homo sapiens)
BDBM50030959
PNG
(CHEMBL3356576)
Show SMILES Nc1ccccc1-c1nnc(o1)-c1ccncc1
Show InChI InChI=1S/C13H10N4O/c14-11-4-2-1-3-10(11)13-17-16-12(18-13)9-5-7-15-8-6-9/h1-8H,14H2
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n/an/an/a 6.00E+5n/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Binding affinity to human ATAD2 (979 to 1108 aa) expressed in Escherichia coli BL21 (DE3) by SOFAST-HMQC NMR spectroscopy


J Med Chem 57: 9687-92 (2014)


Article DOI: 10.1021/jm501035j
BindingDB Entry DOI: 10.7270/Q29Z96G7
More data for this
Ligand-Target Pair
ATPase family AAA domain-containing protein 2


(Homo sapiens)
BDBM50030951
PNG
(CHEMBL389723)
Show SMILES c1ccc(cc1)-c1nnc(o1)-c1ccncc1
Show InChI InChI=1S/C13H9N3O/c1-2-4-10(5-3-1)12-15-16-13(17-12)11-6-8-14-9-7-11/h1-9H
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n/an/an/a 4.00E+5n/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Binding affinity to human ATAD2 (979 to 1108 aa) expressed in Escherichia coli BL21 (DE3) by SOFAST-HMQC NMR spectroscopy


J Med Chem 57: 9687-92 (2014)


Article DOI: 10.1021/jm501035j
BindingDB Entry DOI: 10.7270/Q29Z96G7
More data for this
Ligand-Target Pair
ATPase family AAA domain-containing protein 2


(Homo sapiens)
BDBM50030942
PNG
(CHEMBL3356574)
Show SMILES Nc1cccc(c1)-c1n[nH]c(n1)-c1ccccc1
Show InChI InChI=1S/C14H12N4/c15-12-8-4-7-11(9-12)14-16-13(17-18-14)10-5-2-1-3-6-10/h1-9H,15H2,(H,16,17,18)
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n/an/an/a 3.50E+5n/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Binding affinity to human ATAD2 (979 to 1108 aa) expressed in Escherichia coli BL21 (DE3) by SOFAST-HMQC NMR spectroscopy


J Med Chem 57: 9687-92 (2014)


Article DOI: 10.1021/jm501035j
BindingDB Entry DOI: 10.7270/Q29Z96G7
More data for this
Ligand-Target Pair
ATPase family AAA domain-containing protein 2


(Homo sapiens)
BDBM50030941
PNG
(CHEMBL3356573)
Show SMILES Nc1ccc2CCCN(C(=O)C3CC3)c2c1
Show InChI InChI=1S/C13H16N2O/c14-11-6-5-9-2-1-7-15(12(9)8-11)13(16)10-3-4-10/h5-6,8,10H,1-4,7,14H2
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n/an/an/a 6.50E+5n/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Binding affinity to human ATAD2 (979 to 1108 aa) expressed in Escherichia coli BL21 (DE3) by SOFAST-HMQC NMR spectroscopy


J Med Chem 57: 9687-92 (2014)


Article DOI: 10.1021/jm501035j
BindingDB Entry DOI: 10.7270/Q29Z96G7
More data for this
Ligand-Target Pair
ATPase family AAA domain-containing protein 2


(Homo sapiens)
BDBM50030940
PNG
(CHEMBL3356572)
Show SMILES CCN1C(=O)CCc2cc(N)ccc12
Show InChI InChI=1S/C11H14N2O/c1-2-13-10-5-4-9(12)7-8(10)3-6-11(13)14/h4-5,7H,2-3,6,12H2,1H3
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n/an/an/a 6.50E+5n/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Binding affinity to human ATAD2 (979 to 1108 aa) expressed in Escherichia coli BL21 (DE3) by SOFAST-HMQC NMR spectroscopy


J Med Chem 57: 9687-92 (2014)


Article DOI: 10.1021/jm501035j
BindingDB Entry DOI: 10.7270/Q29Z96G7
More data for this
Ligand-Target Pair
ATPase family AAA domain-containing protein 2


(Homo sapiens)
BDBM50030939
PNG
(CHEMBL3356571)
Show SMILES Cc1cc2ncccc2nc1O
Show InChI InChI=1S/C9H8N2O/c1-6-5-8-7(11-9(6)12)3-2-4-10-8/h2-5H,1H3,(H,11,12)
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n/an/an/a 6.00E+5n/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Binding affinity to human ATAD2 (979 to 1108 aa) expressed in Escherichia coli BL21 (DE3) by SOFAST-HMQC NMR spectroscopy


J Med Chem 57: 9687-92 (2014)


Article DOI: 10.1021/jm501035j
BindingDB Entry DOI: 10.7270/Q29Z96G7
More data for this
Ligand-Target Pair
ATPase family AAA domain-containing protein 2


(Homo sapiens)
BDBM50030938
PNG
(CHEMBL2335381)
Show SMILES Cc1cc2n(C)c(=O)n(C)c2cc1N
Show InChI InChI=1S/C10H13N3O/c1-6-4-8-9(5-7(6)11)13(3)10(14)12(8)2/h4-5H,11H2,1-3H3
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n/an/an/a 6.00E+5n/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Binding affinity to human ATAD2 (979 to 1108 aa) expressed in Escherichia coli BL21 (DE3) by SOFAST-HMQC NMR spectroscopy


J Med Chem 57: 9687-92 (2014)


Article DOI: 10.1021/jm501035j
BindingDB Entry DOI: 10.7270/Q29Z96G7
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
ATPase family AAA domain-containing protein 2


(Homo sapiens)
BDBM50030936
PNG
(CHEMBL3356578)
Show SMILES CC(C)(C)c1csc(NC(=O)C2CCC2)n1
Show InChI InChI=1S/C12H18N2OS/c1-12(2,3)9-7-16-11(13-9)14-10(15)8-5-4-6-8/h7-8H,4-6H2,1-3H3,(H,13,14,15)
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n/an/an/a 5.00E+5n/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Binding affinity to human ATAD2 (979 to 1108 aa) expressed in Escherichia coli BL21 (DE3) by SOFAST-HMQC NMR spectroscopy


J Med Chem 57: 9687-92 (2014)


Article DOI: 10.1021/jm501035j
BindingDB Entry DOI: 10.7270/Q29Z96G7
More data for this
Ligand-Target Pair
ATPase family AAA domain-containing protein 2


(Homo sapiens)
BDBM50030937
PNG
(CHEMBL3356579)
Show SMILES CC1(C)CNC(=O)c2sc(N)nc2C1
Show InChI InChI=1S/C9H13N3OS/c1-9(2)3-5-6(7(13)11-4-9)14-8(10)12-5/h3-4H2,1-2H3,(H2,10,12)(H,11,13)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
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PC cid
PC sid
PDB
UniChem

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PDB
Article
PubMed
n/an/an/a 5.00E+5n/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Binding affinity to human ATAD2 (979 to 1108 aa) expressed in Escherichia coli BL21 (DE3) by SOFAST-HMQC NMR spectroscopy


J Med Chem 57: 9687-92 (2014)


Article DOI: 10.1021/jm501035j
BindingDB Entry DOI: 10.7270/Q29Z96G7
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)