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BDBM50098249 CHEMBL3590388

SMILES: Cc1cc2ccnc(N[C@@H]3CCNC[C@H]3OCC3CCCCC3)c2[nH]c1=O

InChI Key: InChIKey=DQJOFVKRLCBKNO-YTXKPMTANA-N

Data: 5 IC50  4 Kd

PDB links: 2 PDB IDs match this monomer.

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 9 hits for monomerid = 50098249   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
ATPase family AAA domain-containing protein 2


(Homo sapiens)
BDBM50098249
PNG
(CHEMBL3590388)
Show SMILES Cc1cc2ccnc(N[C@@H]3CCNC[C@H]3OCC3CCCCC3)c2[nH]c1=O
Show InChI InChI=1/C21H30N4O2/c1-14-11-16-7-10-23-20(19(16)25-21(14)26)24-17-8-9-22-12-18(17)27-13-15-5-3-2-4-6-15/h7,10-11,15,17-18,22H,2-6,8-9,12-13H2,1H3,(H,23,24)(H,25,26)/t17-,18-/s2
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n/an/a 3.98E+3n/an/an/an/an/an/a



¿Cellzome GmbH, Molecular Discovery Research, GlaxoSmithKline, Meyerhofstrasse 1, 69117 Heidelberg, Germany.

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)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM50098249
PNG
(CHEMBL3590388)
Show SMILES Cc1cc2ccnc(N[C@@H]3CCNC[C@H]3OCC3CCCCC3)c2[nH]c1=O
Show InChI InChI=1/C21H30N4O2/c1-14-11-16-7-10-23-20(19(16)25-21(14)26)24-17-8-9-22-12-18(17)27-13-15-5-3-2-4-6-15/h7,10-11,15,17-18,22H,2-6,8-9,12-13H2,1H3,(H,23,24)(H,25,26)/t17-,18-/s2
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n/an/a 5.01E+3n/an/an/an/an/an/a



¿Cellzome GmbH, Molecular Discovery Research, GlaxoSmithKline, Meyerhofstrasse 1, 69117 Heidelberg, Germany.

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: 6151-78 (2015)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM50098249
PNG
(CHEMBL3590388)
Show SMILES Cc1cc2ccnc(N[C@@H]3CCNC[C@H]3OCC3CCCCC3)c2[nH]c1=O
Show InChI InChI=1/C21H30N4O2/c1-14-11-16-7-10-23-20(19(16)25-21(14)26)24-17-8-9-22-12-18(17)27-13-15-5-3-2-4-6-15/h7,10-11,15,17-18,22H,2-6,8-9,12-13H2,1H3,(H,23,24)(H,25,26)/t17-,18-/s2
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n/an/a 3.98E+3n/an/an/an/an/an/a



¿Cellzome GmbH, Molecular Discovery Research, GlaxoSmithKline, Meyerhofstrasse 1, 69117 Heidelberg, Germany.

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: 6151-78 (2015)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
ATPase family AAA domain-containing protein 2


(Homo sapiens)
BDBM50098249
PNG
(CHEMBL3590388)
Show SMILES Cc1cc2ccnc(N[C@@H]3CCNC[C@H]3OCC3CCCCC3)c2[nH]c1=O
Show InChI InChI=1/C21H30N4O2/c1-14-11-16-7-10-23-20(19(16)25-21(14)26)24-17-8-9-22-12-18(17)27-13-15-5-3-2-4-6-15/h7,10-11,15,17-18,22H,2-6,8-9,12-13H2,1H3,(H,23,24)(H,25,26)/t17-,18-/s2
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n/an/an/a 2.90E+3n/an/an/an/an/a



¿Cellzome GmbH, Molecular Discovery Research, GlaxoSmithKline, Meyerhofstrasse 1, 69117 Heidelberg, Germany.

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)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
ATPase family AAA domain-containing protein 2


(Homo sapiens)
BDBM50098249
PNG
(CHEMBL3590388)
Show SMILES Cc1cc2ccnc(N[C@@H]3CCNC[C@H]3OCC3CCCCC3)c2[nH]c1=O
Show InChI InChI=1/C21H30N4O2/c1-14-11-16-7-10-23-20(19(16)25-21(14)26)24-17-8-9-22-12-18(17)27-13-15-5-3-2-4-6-15/h7,10-11,15,17-18,22H,2-6,8-9,12-13H2,1H3,(H,23,24)(H,25,26)/t17-,18-/s2
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PubMed
n/an/a 2.51E+3n/an/an/an/an/an/a



¿Cellzome GmbH, Molecular Discovery Research, GlaxoSmithKline, Meyerhofstrasse 1, 69117 Heidelberg, Germany.

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)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
ATPase family AAA domain-containing protein 2


(Homo sapiens)
BDBM50098249
PNG
(CHEMBL3590388)
Show SMILES Cc1cc2ccnc(N[C@@H]3CCNC[C@H]3OCC3CCCCC3)c2[nH]c1=O
Show InChI InChI=1/C21H30N4O2/c1-14-11-16-7-10-23-20(19(16)25-21(14)26)24-17-8-9-22-12-18(17)27-13-15-5-3-2-4-6-15/h7,10-11,15,17-18,22H,2-6,8-9,12-13H2,1H3,(H,23,24)(H,25,26)/t17-,18-/s2
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n/an/an/a 2.30E+3n/an/an/an/an/a



¿Cellzome GmbH, Molecular Discovery Research, GlaxoSmithKline, Meyerhofstrasse 1, 69117 Heidelberg, Germany.

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)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
ATPase family AAA domain-containing protein 2


(Homo sapiens)
BDBM50098249
PNG
(CHEMBL3590388)
Show SMILES Cc1cc2ccnc(N[C@@H]3CCNC[C@H]3OCC3CCCCC3)c2[nH]c1=O
Show InChI InChI=1/C21H30N4O2/c1-14-11-16-7-10-23-20(19(16)25-21(14)26)24-17-8-9-22-12-18(17)27-13-15-5-3-2-4-6-15/h7,10-11,15,17-18,22H,2-6,8-9,12-13H2,1H3,(H,23,24)(H,25,26)/t17-,18-/s2
PDB
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CHEMBL
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Article
PubMed
n/an/an/a 2.51E+3n/an/an/an/an/a



¿Cellzome GmbH, Molecular Discovery Research, GlaxoSmithKline, Meyerhofstrasse 1, 69117 Heidelberg, Germany.

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)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
ATPase family AAA domain-containing protein 2


(Homo sapiens)
BDBM50098249
PNG
(CHEMBL3590388)
Show SMILES Cc1cc2ccnc(N[C@@H]3CCNC[C@H]3OCC3CCCCC3)c2[nH]c1=O
Show InChI InChI=1/C21H30N4O2/c1-14-11-16-7-10-23-20(19(16)25-21(14)26)24-17-8-9-22-12-18(17)27-13-15-5-3-2-4-6-15/h7,10-11,15,17-18,22H,2-6,8-9,12-13H2,1H3,(H,23,24)(H,25,26)/t17-,18-/s2
PDB
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KEGG

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Article
PubMed
n/an/a 3.16E+3n/an/an/an/an/an/a



¿Cellzome GmbH, Molecular Discovery Research, GlaxoSmithKline, Meyerhofstrasse 1, 69117 Heidelberg, Germany.

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)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
ATPase family AAA domain-containing protein 2


(Homo sapiens)
BDBM50098249
PNG
(CHEMBL3590388)
Show SMILES Cc1cc2ccnc(N[C@@H]3CCNC[C@H]3OCC3CCCCC3)c2[nH]c1=O
Show InChI InChI=1/C21H30N4O2/c1-14-11-16-7-10-23-20(19(16)25-21(14)26)24-17-8-9-22-12-18(17)27-13-15-5-3-2-4-6-15/h7,10-11,15,17-18,22H,2-6,8-9,12-13H2,1H3,(H,23,24)(H,25,26)/t17-,18-/s2
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
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CHEMBL
PC cid
PC sid
PDB
UniChem

Similars

PDB
Article
PubMed
n/an/an/a 3.16E+3n/an/an/an/an/a



¿Cellzome GmbH, Molecular Discovery Research, GlaxoSmithKline, Meyerhofstrasse 1, 69117 Heidelberg, Germany.

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)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)