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BDBM50096282 CHEMBL3585455

SMILES: COc1cncc(c1)-c1cnc(NC2CCNCC2)c2[nH]c(=O)c(C)cc12

InChI Key: InChIKey=UGRPUAQGGXFABK-UHFFFAOYSA-N

Data: 10 IC50

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 10 hits for monomerid = 50096282   
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)
BDBM50096282
PNG
(CHEMBL3585455)
Show SMILES COc1cncc(c1)-c1cnc(NC2CCNCC2)c2[nH]c(=O)c(C)cc12
Show InChI InChI=1S/C15H12N3O6P/c19-12(20)4-7-2-1-3-8-9(7)5-10-13(8)17-15(21)14-16-11(6-18(10)14)25(22,23)24/h1-3,6H,4-5H2,(H,17,21)(H,19,20)(H2,22,23,24)
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Article
PubMed
n/an/a 1.26E+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: 5649-73 (2015)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Bromodomain-containing protein 2


(Homo sapiens (Human))
BDBM50096282
PNG
(CHEMBL3585455)
Show SMILES COc1cncc(c1)-c1cnc(NC2CCNCC2)c2[nH]c(=O)c(C)cc12
Show InChI InChI=1S/C15H12N3O6P/c19-12(20)4-7-2-1-3-8-9(7)5-10-13(8)17-15(21)14-16-11(6-18(10)14)25(22,23)24/h1-3,6H,4-5H2,(H,17,21)(H,19,20)(H2,22,23,24)
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PubMed
n/an/a 3.98E+3n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Binding affinity to 6-His-Thr BRD2 (1 to 473) BD1 (unknown origin) harboring BD2 Y386A mutant


J Med Chem 58: 5649-73 (2015)

More data for this
Ligand-Target Pair
Bromodomain-containing protein 3


(Homo sapiens (Human))
BDBM50096282
PNG
(CHEMBL3585455)
Show SMILES COc1cncc(c1)-c1cnc(NC2CCNCC2)c2[nH]c(=O)c(C)cc12
Show InChI InChI=1S/C15H12N3O6P/c19-12(20)4-7-2-1-3-8-9(7)5-10-13(8)17-15(21)14-16-11(6-18(10)14)25(22,23)24/h1-3,6H,4-5H2,(H,17,21)(H,19,20)(H2,22,23,24)
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n/an/a 2.00E+4n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Binding affinity to BRD3 6-His-Thr BRD3 (1 to 435) BD2 (unknown origin) harboring BD1 Y37A mutant


J Med Chem 58: 5649-73 (2015)

More data for this
Ligand-Target Pair
ATPase family AAA domain-containing protein 2


(Homo sapiens)
BDBM50096282
PNG
(CHEMBL3585455)
Show SMILES COc1cncc(c1)-c1cnc(NC2CCNCC2)c2[nH]c(=O)c(C)cc12
Show InChI InChI=1S/C15H12N3O6P/c19-12(20)4-7-2-1-3-8-9(7)5-10-13(8)17-15(21)14-16-11(6-18(10)14)25(22,23)24/h1-3,6H,4-5H2,(H,17,21)(H,19,20)(H2,22,23,24)
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n/an/a 3.98E+3n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of ATAD2 in human PBMC assessed as inhibition of LPS-stimulated IL-6 release after 18 to 24 hrs


J Med Chem 58: 5649-73 (2015)

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


(Homo sapiens)
BDBM50096282
PNG
(CHEMBL3585455)
Show SMILES COc1cncc(c1)-c1cnc(NC2CCNCC2)c2[nH]c(=O)c(C)cc12
Show InChI InChI=1S/C15H12N3O6P/c19-12(20)4-7-2-1-3-8-9(7)5-10-13(8)17-15(21)14-16-11(6-18(10)14)25(22,23)24/h1-3,6H,4-5H2,(H,17,21)(H,19,20)(H2,22,23,24)
PDB
MMDB

KEGG

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PC cid
PC sid
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Article
PubMed
n/an/a 2.51E+4n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Binding affinity to 6-His-FLAG-Tev-BRDT BD2 (1 to 397) (unknown origin) harboring BD1 Y66A mutant


J Med Chem 58: 5649-73 (2015)

More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM50096282
PNG
(CHEMBL3585455)
Show SMILES COc1cncc(c1)-c1cnc(NC2CCNCC2)c2[nH]c(=O)c(C)cc12
Show InChI InChI=1S/C15H12N3O6P/c19-12(20)4-7-2-1-3-8-9(7)5-10-13(8)17-15(21)14-16-11(6-18(10)14)25(22,23)24/h1-3,6H,4-5H2,(H,17,21)(H,19,20)(H2,22,23,24)
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n/an/a 1.58E+4n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of I-BET762 from BRD4 (1 to 477) BD2 (unknown origin) harboring BD1 Y97A mutant after 30 mins by TR-FRET analysis


J Med Chem 58: 5649-73 (2015)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Bromodomain-containing protein 2


(Homo sapiens (Human))
BDBM50096282
PNG
(CHEMBL3585455)
Show SMILES COc1cncc(c1)-c1cnc(NC2CCNCC2)c2[nH]c(=O)c(C)cc12
Show InChI InChI=1S/C15H12N3O6P/c19-12(20)4-7-2-1-3-8-9(7)5-10-13(8)17-15(21)14-16-11(6-18(10)14)25(22,23)24/h1-3,6H,4-5H2,(H,17,21)(H,19,20)(H2,22,23,24)
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PubMed
n/an/a 2.00E+4n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Binding affinity to 6-His-Thr BRD2 (1 to 473) BD2 (unknown origin) harboring BD1 Y113A mutant


J Med Chem 58: 5649-73 (2015)

More data for this
Ligand-Target Pair
Bromodomain testis-specific protein


(Homo sapiens)
BDBM50096282
PNG
(CHEMBL3585455)
Show SMILES COc1cncc(c1)-c1cnc(NC2CCNCC2)c2[nH]c(=O)c(C)cc12
Show InChI InChI=1S/C15H12N3O6P/c19-12(20)4-7-2-1-3-8-9(7)5-10-13(8)17-15(21)14-16-11(6-18(10)14)25(22,23)24/h1-3,6H,4-5H2,(H,17,21)(H,19,20)(H2,22,23,24)
PDB
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KEGG

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Article
PubMed
n/an/a 6.31E+3n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Binding affinity to 6-His-FLAG-Tev-BRDT BD1 (1 to 397) (unknown origin) harboring BD2 Y309A mutant


J Med Chem 58: 5649-73 (2015)

More data for this
Ligand-Target Pair
Bromodomain-containing protein 3


(Homo sapiens (Human))
BDBM50096282
PNG
(CHEMBL3585455)
Show SMILES COc1cncc(c1)-c1cnc(NC2CCNCC2)c2[nH]c(=O)c(C)cc12
Show InChI InChI=1S/C15H12N3O6P/c19-12(20)4-7-2-1-3-8-9(7)5-10-13(8)17-15(21)14-16-11(6-18(10)14)25(22,23)24/h1-3,6H,4-5H2,(H,17,21)(H,19,20)(H2,22,23,24)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
PDB
UniChem

Patents


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Article
PubMed
n/an/a 6.31E+3n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Binding affinity to 6-His-Thr BRD3 (1 to 435) BD1 (unknown origin) harboring BD2 Y348A mutant


J Med Chem 58: 5649-73 (2015)

More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM50096282
PNG
(CHEMBL3585455)
Show SMILES COc1cncc(c1)-c1cnc(NC2CCNCC2)c2[nH]c(=O)c(C)cc12
Show InChI InChI=1S/C15H12N3O6P/c19-12(20)4-7-2-1-3-8-9(7)5-10-13(8)17-15(21)14-16-11(6-18(10)14)25(22,23)24/h1-3,6H,4-5H2,(H,17,21)(H,19,20)(H2,22,23,24)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
PDB
UniChem

Patents


Similars

PDB
Article
PubMed
n/an/a 1.26E+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)

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