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PDB code 5A82

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 6 hits 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
ATPase family AAA domain-containing protein 2

  (128/128 = 100%)
(Homo sapiens (Human))
BDBM50098253
PNG
(CHEMBL3590396)
Show SMILES Cc1cc2ccnc(N[C@@H]3CCNC[C@H]3OCC3CCS(=O)(=O)CC3)c2[nH]c1=O
Show InChI InChI=1/C20H28N4O4S/c1-13-10-15-2-7-22-19(18(15)24-20(13)25)23-16-3-6-21-11-17(16)28-12-14-4-8-29(26,27)9-5-14/h2,7,10,14,16-17,21H,3-6,8-9,11-12H2,1H3,(H,22,23)(H,24,25)/t16-,17-/s2
PDB
MMDB

KEGG

UniProtKB/SwissProt

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n/an/a 501n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Binding affinity to ATAD2 (unknown origin) using HuT-78 chromatin lysate incubated for 2 hrs by bromosphere competition binding assay


J Med Chem 58: 6151-78 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00773
BindingDB Entry DOI: 10.7270/Q2FN17Z1
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
ATPase family AAA domain-containing protein 2

  (128/128 = 100%)
(Homo sapiens (Human))
BDBM50098253
PNG
(CHEMBL3590396)
Show SMILES Cc1cc2ccnc(N[C@@H]3CCNC[C@H]3OCC3CCS(=O)(=O)CC3)c2[nH]c1=O
Show InChI InChI=1/C20H28N4O4S/c1-13-10-15-2-7-22-19(18(15)24-20(13)25)23-16-3-6-21-11-17(16)28-12-14-4-8-29(26,27)9-5-14/h2,7,10,14,16-17,21H,3-6,8-9,11-12H2,1H3,(H,22,23)(H,24,25)/t16-,17-/s2
PDB
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KEGG

UniProtKB/SwissProt

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n/an/a 794n/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: 6151-78 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00773
BindingDB Entry DOI: 10.7270/Q2FN17Z1
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
ATPase family AAA domain-containing protein 2

  (128/128 = 100%)
(Homo sapiens (Human))
BDBM50098253
PNG
(CHEMBL3590396)
Show SMILES Cc1cc2ccnc(N[C@@H]3CCNC[C@H]3OCC3CCS(=O)(=O)CC3)c2[nH]c1=O
Show InChI InChI=1/C20H28N4O4S/c1-13-10-15-2-7-22-19(18(15)24-20(13)25)23-16-3-6-21-11-17(16)28-12-14-4-8-29(26,27)9-5-14/h2,7,10,14,16-17,21H,3-6,8-9,11-12H2,1H3,(H,22,23)(H,24,25)/t16-,17-/s2
PDB
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KEGG

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n/an/a 1.00E+3n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Binding affinity to ATAD2 (unknown origin) using HuT-78 chromatin lysate incubated for 2 hrs by bromosphere competition binding assay


J Med Chem 58: 6151-78 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00773
BindingDB Entry DOI: 10.7270/Q2FN17Z1
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
ATPase family AAA domain-containing protein 2

  (128/128 = 100%)
(Homo sapiens (Human))
BDBM50098253
PNG
(CHEMBL3590396)
Show SMILES Cc1cc2ccnc(N[C@@H]3CCNC[C@H]3OCC3CCS(=O)(=O)CC3)c2[nH]c1=O
Show InChI InChI=1/C20H28N4O4S/c1-13-10-15-2-7-22-19(18(15)24-20(13)25)23-16-3-6-21-11-17(16)28-12-14-4-8-29(26,27)9-5-14/h2,7,10,14,16-17,21H,3-6,8-9,11-12H2,1H3,(H,22,23)(H,24,25)/t16-,17-/s2
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KEGG

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PC cid
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PubMed
n/an/a 2.51E+3n/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: 6151-78 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00773
BindingDB Entry DOI: 10.7270/Q2FN17Z1
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
ATPase family AAA domain-containing protein 2

  (128/128 = 100%)
(Homo sapiens (Human))
BDBM50098253
PNG
(CHEMBL3590396)
Show SMILES Cc1cc2ccnc(N[C@@H]3CCNC[C@H]3OCC3CCS(=O)(=O)CC3)c2[nH]c1=O
Show InChI InChI=1/C20H28N4O4S/c1-13-10-15-2-7-22-19(18(15)24-20(13)25)23-16-3-6-21-11-17(16)28-12-14-4-8-29(26,27)9-5-14/h2,7,10,14,16-17,21H,3-6,8-9,11-12H2,1H3,(H,22,23)(H,24,25)/t16-,17-/s2
PDB
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KEGG

UniProtKB/SwissProt

B.MOAD
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PC cid
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Article
PubMed
n/an/an/a 1.10E+3n/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Binding affinity to FLAG-6His-Tev-ATAD2 (950 to 1148) (unknown origin) expressed in Escherichia coli BL21 (DE3) by SPR analysis


J Med Chem 58: 6151-78 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00773
BindingDB Entry DOI: 10.7270/Q2FN17Z1
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
ATPase family AAA domain-containing protein 2

  (128/128 = 100%)
(Homo sapiens (Human))
BDBM50098253
PNG
(CHEMBL3590396)
Show SMILES Cc1cc2ccnc(N[C@@H]3CCNC[C@H]3OCC3CCS(=O)(=O)CC3)c2[nH]c1=O
Show InChI InChI=1/C20H28N4O4S/c1-13-10-15-2-7-22-19(18(15)24-20(13)25)23-16-3-6-21-11-17(16)28-12-14-4-8-29(26,27)9-5-14/h2,7,10,14,16-17,21H,3-6,8-9,11-12H2,1H3,(H,22,23)(H,24,25)/t16-,17-/s2
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
PDB
UniChem

Similars

PDB
Article
PubMed
n/an/an/a 1.00E+3n/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Binding affinity to FLAG-6His-Tev-ATAD2 (950 to 1148) (unknown origin) expressed in Escherichia coli BL21 (DE3) by SPR analysis


J Med Chem 58: 6151-78 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00773
BindingDB Entry DOI: 10.7270/Q2FN17Z1
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)

Search BindingMOAD for More Affinity Data:

* indicates data uncertainty>20%
* 0.9 Tanimoto similarity
Identities from BLAST output