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BDBM50248765 1-(4-amino-7-(3-hydroxypropyl)-5-p-tolyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)-2-fluoroethanone::CHEMBL515414

SMILES: Cc1ccc(cc1)-c1c(C(=O)CF)n(CCCO)c2ncnc(N)c12

InChI Key: InChIKey=IKLGYJACVCXYIL-UHFFFAOYSA-N

Data: 11 IC50  1 EC50

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 12 hits for monomerid = 50248765   
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
SRC


(Homo sapiens (Human))
BDBM50248765
PNG
(1-(4-amino-7-(3-hydroxypropyl)-5-p-tolyl-7H-pyrrol...)
Show SMILES Cc1ccc(cc1)-c1c(C(=O)CF)n(CCCO)c2ncnc(N)c12
Show InChI InChI=1S/C18H19FN4O2/c1-11-3-5-12(6-4-11)14-15-17(20)21-10-22-18(15)23(7-2-8-24)16(14)13(25)9-19/h3-6,10,24H,2,7-9H2,1H3,(H2,20,21,22)
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PubMed
n/an/a 4.00E+6n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of wild type FYN (unknown origin) expressed in Escherichia coli


Science 308: 1318-21 (2005)

More data for this
Ligand-Target Pair
Ribosomal protein S6 kinase alpha 3


(Homo sapiens (human))
BDBM50248765
PNG
(1-(4-amino-7-(3-hydroxypropyl)-5-p-tolyl-7H-pyrrol...)
Show SMILES Cc1ccc(cc1)-c1c(C(=O)CF)n(CCCO)c2ncnc(N)c12
Show InChI InChI=1S/C18H19FN4O2/c1-11-3-5-12(6-4-11)14-15-17(20)21-10-22-18(15)23(7-2-8-24)16(14)13(25)9-19/h3-6,10,24H,2,7-9H2,1H3,(H2,20,21,22)
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n/an/a 1.50E+4n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of RSK2 C-terminal kinase domain (unknown origin) expressed in Escherichia coli preincubated for 30 mins


Science 308: 1318-21 (2005)

More data for this
Ligand-Target Pair
Ribosomal protein S6 kinase alpha 3


(Homo sapiens (human))
BDBM50248765
PNG
(1-(4-amino-7-(3-hydroxypropyl)-5-p-tolyl-7H-pyrrol...)
Show SMILES Cc1ccc(cc1)-c1c(C(=O)CF)n(CCCO)c2ncnc(N)c12
Show InChI InChI=1S/C18H19FN4O2/c1-11-3-5-12(6-4-11)14-15-17(20)21-10-22-18(15)23(7-2-8-24)16(14)13(25)9-19/h3-6,10,24H,2,7-9H2,1H3,(H2,20,21,22)
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n/an/a 15n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of His6-tagged RSK2 C-terminal domian expressed in Escherichia coli after 30 mins


Nat Chem Biol 3: 156-60 (2007)

More data for this
Ligand-Target Pair
Ribosomal protein S6 kinase alpha 3


(Homo sapiens (human))
BDBM50248765
PNG
(1-(4-amino-7-(3-hydroxypropyl)-5-p-tolyl-7H-pyrrol...)
Show SMILES Cc1ccc(cc1)-c1c(C(=O)CF)n(CCCO)c2ncnc(N)c12
Show InChI InChI=1S/C18H19FN4O2/c1-11-3-5-12(6-4-11)14-15-17(20)21-10-22-18(15)23(7-2-8-24)16(14)13(25)9-19/h3-6,10,24H,2,7-9H2,1H3,(H2,20,21,22)
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n/an/an/an/a 150n/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of PMA-stimulated RSK2 phosphorylation in HEK293 cells after 1 hr by western blotting analysis


Nat Chem Biol 3: 156-60 (2007)

More data for this
Ligand-Target Pair
Ribosomal protein S6 kinase alpha 3


(Homo sapiens (human))
BDBM50248765
PNG
(1-(4-amino-7-(3-hydroxypropyl)-5-p-tolyl-7H-pyrrol...)
Show SMILES Cc1ccc(cc1)-c1c(C(=O)CF)n(CCCO)c2ncnc(N)c12
Show InChI InChI=1S/C18H19FN4O2/c1-11-3-5-12(6-4-11)14-15-17(20)21-10-22-18(15)23(7-2-8-24)16(14)13(25)9-19/h3-6,10,24H,2,7-9H2,1H3,(H2,20,21,22)
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n/an/a 15n/an/an/an/an/an/a



East China University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of RSK2 after 60 mins


J Med Chem 54: 3564-74 (2011)

More data for this
Ligand-Target Pair
Ribosomal protein S6 kinase alpha 3


(Homo sapiens (human))
BDBM50248765
PNG
(1-(4-amino-7-(3-hydroxypropyl)-5-p-tolyl-7H-pyrrol...)
Show SMILES Cc1ccc(cc1)-c1c(C(=O)CF)n(CCCO)c2ncnc(N)c12
Show InChI InChI=1S/C18H19FN4O2/c1-11-3-5-12(6-4-11)14-15-17(20)21-10-22-18(15)23(7-2-8-24)16(14)13(25)9-19/h3-6,10,24H,2,7-9H2,1H3,(H2,20,21,22)
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n/an/a 15n/an/an/an/an/an/a



Covalution Pharma BV

Curated by ChEMBL


Assay Description
Inhibition of RSK2 transfected in HEK293 cells


J Med Chem 55: 6243-62 (2012)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase LCK


(Mus musculus)
BDBM50248765
PNG
(1-(4-amino-7-(3-hydroxypropyl)-5-p-tolyl-7H-pyrrol...)
Show SMILES Cc1ccc(cc1)-c1c(C(=O)CF)n(CCCO)c2ncnc(N)c12
Show InChI InChI=1S/C18H19FN4O2/c1-11-3-5-12(6-4-11)14-15-17(20)21-10-22-18(15)23(7-2-8-24)16(14)13(25)9-19/h3-6,10,24H,2,7-9H2,1H3,(H2,20,21,22)
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n/an/a 750n/an/an/an/an/an/a



University of Dundee

Curated by ChEMBL


Assay Description
Inhibition of Lck in the presence of 50uM ATP


Biochem J 408: 297-315 (2007)

More data for this
Ligand-Target Pair
Ephrin receptor


(Homo sapiens)
BDBM50248765
PNG
(1-(4-amino-7-(3-hydroxypropyl)-5-p-tolyl-7H-pyrrol...)
Show SMILES Cc1ccc(cc1)-c1c(C(=O)CF)n(CCCO)c2ncnc(N)c12
Show InChI InChI=1S/C18H19FN4O2/c1-11-3-5-12(6-4-11)14-15-17(20)21-10-22-18(15)23(7-2-8-24)16(14)13(25)9-19/h3-6,10,24H,2,7-9H2,1H3,(H2,20,21,22)
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n/an/a 760n/an/an/an/an/an/a



University of Dundee

Curated by ChEMBL


Assay Description
Inhibition of Eph-A2 in the presence of 50uM ATP


Biochem J 408: 297-315 (2007)

More data for this
Ligand-Target Pair
Ribosomal protein S6 kinase (P70S6K)


(Homo sapiens (human))
BDBM50248765
PNG
(1-(4-amino-7-(3-hydroxypropyl)-5-p-tolyl-7H-pyrrol...)
Show SMILES Cc1ccc(cc1)-c1c(C(=O)CF)n(CCCO)c2ncnc(N)c12
Show InChI InChI=1S/C18H19FN4O2/c1-11-3-5-12(6-4-11)14-15-17(20)21-10-22-18(15)23(7-2-8-24)16(14)13(25)9-19/h3-6,10,24H,2,7-9H2,1H3,(H2,20,21,22)
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n/an/a 950n/an/an/an/an/an/a



University of Dundee

Curated by ChEMBL


Assay Description
Inhibition of S6K1 in the presence of 20uM ATP


Biochem J 408: 297-315 (2007)

More data for this
Ligand-Target Pair
Src


(Gallus gallus (Chicken))
BDBM50248765
PNG
(1-(4-amino-7-(3-hydroxypropyl)-5-p-tolyl-7H-pyrrol...)
Show SMILES Cc1ccc(cc1)-c1c(C(=O)CF)n(CCCO)c2ncnc(N)c12
Show InChI InChI=1S/C18H19FN4O2/c1-11-3-5-12(6-4-11)14-15-17(20)21-10-22-18(15)23(7-2-8-24)16(14)13(25)9-19/h3-6,10,24H,2,7-9H2,1H3,(H2,20,21,22)
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n/an/a 560n/an/an/an/an/an/a



University of Dundee

Curated by ChEMBL


Assay Description
Inhibition of Src in the presence of 50uM ATP


Biochem J 408: 297-315 (2007)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase Yes


(Homo sapiens (Human))
BDBM50248765
PNG
(1-(4-amino-7-(3-hydroxypropyl)-5-p-tolyl-7H-pyrrol...)
Show SMILES Cc1ccc(cc1)-c1c(C(=O)CF)n(CCCO)c2ncnc(N)c12
Show InChI InChI=1S/C18H19FN4O2/c1-11-3-5-12(6-4-11)14-15-17(20)21-10-22-18(15)23(7-2-8-24)16(14)13(25)9-19/h3-6,10,24H,2,7-9H2,1H3,(H2,20,21,22)
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n/an/a 510n/an/an/an/an/an/a



University of Dundee

Curated by ChEMBL


Assay Description
Inhibition of Yes in the presence of 20uM ATP


Biochem J 408: 297-315 (2007)

More data for this
Ligand-Target Pair
Ribosomal protein S6 kinase alpha 3


(Homo sapiens (human))
BDBM50248765
PNG
(1-(4-amino-7-(3-hydroxypropyl)-5-p-tolyl-7H-pyrrol...)
Show SMILES Cc1ccc(cc1)-c1c(C(=O)CF)n(CCCO)c2ncnc(N)c12
Show InChI InChI=1S/C18H19FN4O2/c1-11-3-5-12(6-4-11)14-15-17(20)21-10-22-18(15)23(7-2-8-24)16(14)13(25)9-19/h3-6,10,24H,2,7-9H2,1H3,(H2,20,21,22)
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n/an/a 15n/an/an/an/an/an/a



East China University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of His6x-tagged RSK2 C-terminal domain (unknown origin) expressed in Escherichia coli


Bioorg Med Chem 21: 1724-34 (2013)

More data for this
Ligand-Target Pair