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BDBM192755 TG101209

SMILES: CN1CCN(CC1)c1ccc(Nc2ncc(C)c(Nc3cccc(c3)S(=O)(=O)NC(C)(C)C)n2)cc1

InChI Key: InChIKey=JVDOKQYTTYUYDV-UHFFFAOYSA-N

Data: 6 IC50  1 Kd

PDB links: 3 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 7 hits for monomerid = 192755   
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
IRE1α


(Homo sapiens (Human))
BDBM192755
PNG
(TG101209)
Show SMILES CN1CCN(CC1)c1ccc(Nc2ncc(C)c(Nc3cccc(c3)S(=O)(=O)NC(C)(C)C)n2)cc1
Show InChI InChI=1S/C26H35N7O2S/c1-19-18-27-25(29-20-9-11-22(12-10-20)33-15-13-32(5)14-16-33)30-24(19)28-21-7-6-8-23(17-21)36(34,35)31-26(2,3)4/h6-12,17-18,31H,13-16H2,1-5H3,(H2,27,28,29,30)
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n/an/a 3.50E+3n/an/an/an/a7.5n/a



University of Washington



Assay Description
Inhibitors (initial concentration 10 or 60 μM, three-fold serial dilutions) were incubated with IRE1α* in cleavage buffer (20 mM HEPES at p...


ACS Chem Biol 11: 2195-205 (2016)


Article DOI: 10.1021/acschembio.5b00940
BindingDB Entry DOI: 10.7270/Q2ZK5FGQ
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM192755
PNG
(TG101209)
Show SMILES CN1CCN(CC1)c1ccc(Nc2ncc(C)c(Nc3cccc(c3)S(=O)(=O)NC(C)(C)C)n2)cc1
Show InChI InChI=1S/C26H35N7O2S/c1-19-18-27-25(29-20-9-11-22(12-10-20)33-15-13-32(5)14-16-33)30-24(19)28-21-7-6-8-23(17-21)36(34,35)31-26(2,3)4/h6-12,17-18,31H,13-16H2,1-5H3,(H2,27,28,29,30)
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n/an/a 6n/an/an/an/an/an/a



Kasetsart University

Curated by ChEMBL


Assay Description
Inhibition of human JAK2


Eur J Med Chem 124: 896-905 (2016)


Article DOI: 10.1016/j.ejmech.2016.08.055
BindingDB Entry DOI: 10.7270/Q2DF6T6Q
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Bromodomain testis-specific protein


(Homo sapiens (Human))
BDBM192755
PNG
(TG101209)
Show SMILES CN1CCN(CC1)c1ccc(Nc2ncc(C)c(Nc3cccc(c3)S(=O)(=O)NC(C)(C)C)n2)cc1
Show InChI InChI=1S/C26H35N7O2S/c1-19-18-27-25(29-20-9-11-22(12-10-20)33-15-13-32(5)14-16-33)30-24(19)28-21-7-6-8-23(17-21)36(34,35)31-26(2,3)4/h6-12,17-18,31H,13-16H2,1-5H3,(H2,27,28,29,30)
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n/an/a 230n/an/an/an/an/an/a



The University of Sydney

Curated by ChEMBL


Assay Description
Inhibition of N-terminal 6His-tagged human BRDT bromodomain 1 (21 to 137 residues) expressed in Escherichia coli BL21 (DE3) using biotinylated histon...


Nat Rev Drug Discov 16: 424-440 (2017)


Article DOI: 10.1038/nrd.2016.266
BindingDB Entry DOI: 10.7270/Q2125VNC
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM192755
PNG
(TG101209)
Show SMILES CN1CCN(CC1)c1ccc(Nc2ncc(C)c(Nc3cccc(c3)S(=O)(=O)NC(C)(C)C)n2)cc1
Show InChI InChI=1S/C26H35N7O2S/c1-19-18-27-25(29-20-9-11-22(12-10-20)33-15-13-32(5)14-16-33)30-24(19)28-21-7-6-8-23(17-21)36(34,35)31-26(2,3)4/h6-12,17-18,31H,13-16H2,1-5H3,(H2,27,28,29,30)
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n/an/a 130n/an/an/an/an/an/a



The University of Sydney

Curated by ChEMBL


Assay Description
Inhibition of N-terminal 6His-tagged human BRD4 bromodomain 1 (44 to 168 residues) expressed in Escherichia coli BL21 (DE3) using biotinylated histon...


Nat Rev Drug Discov 16: 424-440 (2017)


Article DOI: 10.1038/nrd.2016.266
BindingDB Entry DOI: 10.7270/Q2125VNC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein kinase receptor FLT3


(Homo sapiens (Human))
BDBM192755
PNG
(TG101209)
Show SMILES CN1CCN(CC1)c1ccc(Nc2ncc(C)c(Nc3cccc(c3)S(=O)(=O)NC(C)(C)C)n2)cc1
Show InChI InChI=1S/C26H35N7O2S/c1-19-18-27-25(29-20-9-11-22(12-10-20)33-15-13-32(5)14-16-33)30-24(19)28-21-7-6-8-23(17-21)36(34,35)31-26(2,3)4/h6-12,17-18,31H,13-16H2,1-5H3,(H2,27,28,29,30)
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n/an/a 25n/an/an/an/an/an/a



The University of Sydney

Curated by ChEMBL


Assay Description
Inhibition of FLT3 (unknown origin)


Nat Rev Drug Discov 16: 424-440 (2017)


Article DOI: 10.1038/nrd.2016.266
BindingDB Entry DOI: 10.7270/Q2125VNC
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM192755
PNG
(TG101209)
Show SMILES CN1CCN(CC1)c1ccc(Nc2ncc(C)c(Nc3cccc(c3)S(=O)(=O)NC(C)(C)C)n2)cc1
Show InChI InChI=1S/C26H35N7O2S/c1-19-18-27-25(29-20-9-11-22(12-10-20)33-15-13-32(5)14-16-33)30-24(19)28-21-7-6-8-23(17-21)36(34,35)31-26(2,3)4/h6-12,17-18,31H,13-16H2,1-5H3,(H2,27,28,29,30)
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n/an/a 6n/an/an/an/an/an/a



The University of Sydney

Curated by ChEMBL


Assay Description
Inhibition of JAK2 (unknown origin)


Nat Rev Drug Discov 16: 424-440 (2017)


Article DOI: 10.1038/nrd.2016.266
BindingDB Entry DOI: 10.7270/Q2125VNC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM192755
PNG
(TG101209)
Show SMILES CN1CCN(CC1)c1ccc(Nc2ncc(C)c(Nc3cccc(c3)S(=O)(=O)NC(C)(C)C)n2)cc1
Show InChI InChI=1S/C26H35N7O2S/c1-19-18-27-25(29-20-9-11-22(12-10-20)33-15-13-32(5)14-16-33)30-24(19)28-21-7-6-8-23(17-21)36(34,35)31-26(2,3)4/h6-12,17-18,31H,13-16H2,1-5H3,(H2,27,28,29,30)
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n/an/an/a 123n/an/an/an/an/a



The University of Sydney

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human His6-TEV protease-tagged BRD4 bromodomain 1 expressed in bacteria by isothermal titration calorimetric method


Nat Rev Drug Discov 16: 424-440 (2017)


Article DOI: 10.1038/nrd.2016.266
BindingDB Entry DOI: 10.7270/Q2125VNC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)