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7 similar compounds to monomer 50418251

Compile data set for download or QSAR
Wt: 438.5
BDBM50341248
Wt: 466.5
BDBM50341249
Wt: 450.5
BDBM50341250
Wt: 424.4
BDBM50418248
Wt: 424.4
BDBM50418249
Wt: 424.4
BDBM50418250
Wt: 438.5
BDBM50418258

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 41 hits for monomerid = 50341248,50341249,50341250,50418248,50418249,50418250,50418258   
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
TGF-beta receptor type I


(Homo sapiens (Human))
BDBM50418248
PNG
(CHEMBL1765746)
Show SMILES CC(C)(C)OC(=O)NC1CCCN(C1)c1cc(nc(N)n1)-c1ccc2c(N)n[nH]c2c1
Show InChI InChI=1S/C21H28N8O2/c1-21(2,3)31-20(30)24-13-5-4-8-29(11-13)17-10-15(25-19(23)26-17)12-6-7-14-16(9-12)27-28-18(14)22/h6-7,9-10,13H,4-5,8,11H2,1-3H3,(H,24,30)(H3,22,27,28)(H2,23,25,26)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of ALK5


J Med Chem 54: 1871-95 (2011)


Article DOI: 10.1021/jm101527u
BindingDB Entry DOI: 10.7270/Q2HQ406Q
More data for this
Ligand-Target Pair
3-phosphoinositide dependent protein kinase-1


(Homo sapiens (Human))
BDBM50341250
PNG
(CHEMBL1765751 | N-{(3R,5R)-1-[2-Amino-6-(3-amino-1...)
Show SMILES C[C@@H]1C[C@H](CN(C1)c1cc(nc(N)n1)-c1ccc2c(N)n[nH]c2c1)N(C)C(=O)CC(C)(C)C
Show InChI InChI=1S/C24H34N8O/c1-14-8-16(31(5)21(33)11-24(2,3)4)13-32(12-14)20-10-18(27-23(26)28-20)15-6-7-17-19(9-15)29-30-22(17)25/h6-7,9-10,14,16H,8,11-13H2,1-5H3,(H3,25,29,30)(H2,26,27,28)/t14-,16-/m1/s1
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of PDK1-mediated RSK phosphorylation at Ser221 residue in human PC3 cells by ELISA


J Med Chem 54: 1871-95 (2011)


Article DOI: 10.1021/jm101527u
BindingDB Entry DOI: 10.7270/Q2HQ406Q
More data for this
Ligand-Target Pair
TGF-beta receptor type I


(Homo sapiens (Human))
BDBM50418250
PNG
(CHEMBL1765748)
Show SMILES CC(C)(C)OC(=O)N[C@@H]1CCCN(C1)c1cc(nc(N)n1)-c1ccc2c(N)n[nH]c2c1
Show InChI InChI=1S/C21H28N8O2/c1-21(2,3)31-20(30)24-13-5-4-8-29(11-13)17-10-15(25-19(23)26-17)12-6-7-14-16(9-12)27-28-18(14)22/h6-7,9-10,13H,4-5,8,11H2,1-3H3,(H,24,30)(H3,22,27,28)(H2,23,25,26)/t13-/m1/s1
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of ALK5


J Med Chem 54: 1871-95 (2011)


Article DOI: 10.1021/jm101527u
BindingDB Entry DOI: 10.7270/Q2HQ406Q
More data for this
Ligand-Target Pair
TGF-beta receptor type I


(Homo sapiens (Human))
BDBM50341248
PNG
(1,1-Dimethylethyl{(3R,5R)-1-[2-amino-6-(3-amino-1H...)
Show SMILES C[C@@H]1C[C@H](CN(C1)c1cc(nc(N)n1)-c1ccc2c(N)[nH]nc2c1)NC(=O)OC(C)(C)C
Show InChI InChI=1S/C22H30N8O2/c1-12-7-14(25-21(31)32-22(2,3)4)11-30(10-12)18-9-16(26-20(24)27-18)13-5-6-15-17(8-13)28-29-19(15)23/h5-6,8-9,12,14H,7,10-11H2,1-4H3,(H,25,31)(H3,23,28,29)(H2,24,26,27)/t12-,14-/m1/s1
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of ALK5


J Med Chem 54: 1871-95 (2011)


Article DOI: 10.1021/jm101527u
BindingDB Entry DOI: 10.7270/Q2HQ406Q
More data for this
Ligand-Target Pair
TGF-beta receptor type I


(Homo sapiens (Human))
BDBM50341249
PNG
(1,1-Dimethylethyl{(3R,5R)-1-[2-Amino-6-(3-amino-1H...)
Show SMILES CNc1nc(cc(n1)-c1ccc2c(N)n[nH]c2c1)N1C[C@H](C)C[C@H](C1)N(C)C(=O)OC(C)(C)C
Show InChI InChI=1S/C24H34N8O2/c1-14-9-16(31(6)23(33)34-24(2,3)4)13-32(12-14)20-11-18(27-22(26-5)28-20)15-7-8-17-19(10-15)29-30-21(17)25/h7-8,10-11,14,16H,9,12-13H2,1-6H3,(H3,25,29,30)(H,26,27,28)/t14-,16-/m1/s1
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of ALK5


J Med Chem 54: 1871-95 (2011)


Article DOI: 10.1021/jm101527u
BindingDB Entry DOI: 10.7270/Q2HQ406Q
More data for this
Ligand-Target Pair
TGF-beta receptor type I


(Homo sapiens (Human))
BDBM50341250
PNG
(CHEMBL1765751 | N-{(3R,5R)-1-[2-Amino-6-(3-amino-1...)
Show SMILES C[C@@H]1C[C@H](CN(C1)c1cc(nc(N)n1)-c1ccc2c(N)n[nH]c2c1)N(C)C(=O)CC(C)(C)C
Show InChI InChI=1S/C24H34N8O/c1-14-8-16(31(5)21(33)11-24(2,3)4)13-32(12-14)20-10-18(27-23(26)28-20)15-6-7-17-19(9-15)29-30-22(17)25/h6-7,9-10,14,16H,8,11-13H2,1-5H3,(H3,25,29,30)(H2,26,27,28)/t14-,16-/m1/s1
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of ALK5


J Med Chem 54: 1871-95 (2011)


Article DOI: 10.1021/jm101527u
BindingDB Entry DOI: 10.7270/Q2HQ406Q
More data for this
Ligand-Target Pair
Rho-associated protein kinase 1


(Homo sapiens (Human))
BDBM50418248
PNG
(CHEMBL1765746)
Show SMILES CC(C)(C)OC(=O)NC1CCCN(C1)c1cc(nc(N)n1)-c1ccc2c(N)n[nH]c2c1
Show InChI InChI=1S/C21H28N8O2/c1-21(2,3)31-20(30)24-13-5-4-8-29(11-13)17-10-15(25-19(23)26-17)12-6-7-14-16(9-12)27-28-18(14)22/h6-7,9-10,13H,4-5,8,11H2,1-3H3,(H,24,30)(H3,22,27,28)(H2,23,25,26)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of ROCK1


J Med Chem 54: 1871-95 (2011)


Article DOI: 10.1021/jm101527u
BindingDB Entry DOI: 10.7270/Q2HQ406Q
More data for this
Ligand-Target Pair
Rho-associated protein kinase 1


(Homo sapiens (Human))
BDBM50418250
PNG
(CHEMBL1765748)
Show SMILES CC(C)(C)OC(=O)N[C@@H]1CCCN(C1)c1cc(nc(N)n1)-c1ccc2c(N)n[nH]c2c1
Show InChI InChI=1S/C21H28N8O2/c1-21(2,3)31-20(30)24-13-5-4-8-29(11-13)17-10-15(25-19(23)26-17)12-6-7-14-16(9-12)27-28-18(14)22/h6-7,9-10,13H,4-5,8,11H2,1-3H3,(H,24,30)(H3,22,27,28)(H2,23,25,26)/t13-/m1/s1
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of ROCK1


J Med Chem 54: 1871-95 (2011)


Article DOI: 10.1021/jm101527u
BindingDB Entry DOI: 10.7270/Q2HQ406Q
More data for this
Ligand-Target Pair
Rho-associated protein kinase 1


(Homo sapiens (Human))
BDBM50418258
PNG
(CHEMBL1765749)
Show SMILES C[C@@H]1CC[C@@H](CN1c1cc(nc(N)n1)-c1ccc2c(N)n[nH]c2c1)NC(=O)OC(C)(C)C
Show InChI InChI=1S/C22H30N8O2/c1-12-5-7-14(25-21(31)32-22(2,3)4)11-30(12)18-10-16(26-20(24)27-18)13-6-8-15-17(9-13)28-29-19(15)23/h6,8-10,12,14H,5,7,11H2,1-4H3,(H,25,31)(H3,23,28,29)(H2,24,26,27)/t12-,14+/m1/s1
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of ROCK1


J Med Chem 54: 1871-95 (2011)


Article DOI: 10.1021/jm101527u
BindingDB Entry DOI: 10.7270/Q2HQ406Q
More data for this
Ligand-Target Pair
Rho-associated protein kinase 1


(Homo sapiens (Human))
BDBM50341248
PNG
(1,1-Dimethylethyl{(3R,5R)-1-[2-amino-6-(3-amino-1H...)
Show SMILES C[C@@H]1C[C@H](CN(C1)c1cc(nc(N)n1)-c1ccc2c(N)[nH]nc2c1)NC(=O)OC(C)(C)C
Show InChI InChI=1S/C22H30N8O2/c1-12-7-14(25-21(31)32-22(2,3)4)11-30(10-12)18-9-16(26-20(24)27-18)13-5-6-15-17(8-13)28-29-19(15)23/h5-6,8-9,12,14H,7,10-11H2,1-4H3,(H,25,31)(H3,23,28,29)(H2,24,26,27)/t12-,14-/m1/s1
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of ROCK1


J Med Chem 54: 1871-95 (2011)


Article DOI: 10.1021/jm101527u
BindingDB Entry DOI: 10.7270/Q2HQ406Q
More data for this
Ligand-Target Pair
Rho-associated protein kinase 1


(Homo sapiens (Human))
BDBM50341249
PNG
(1,1-Dimethylethyl{(3R,5R)-1-[2-Amino-6-(3-amino-1H...)
Show SMILES CNc1nc(cc(n1)-c1ccc2c(N)n[nH]c2c1)N1C[C@H](C)C[C@H](C1)N(C)C(=O)OC(C)(C)C
Show InChI InChI=1S/C24H34N8O2/c1-14-9-16(31(6)23(33)34-24(2,3)4)13-32(12-14)20-11-18(27-22(26-5)28-20)15-7-8-17-19(10-15)29-30-21(17)25/h7-8,10-11,14,16H,9,12-13H2,1-6H3,(H3,25,29,30)(H,26,27,28)/t14-,16-/m1/s1
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n/an/a<1.00E+4n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of ROCK1


J Med Chem 54: 1871-95 (2011)


Article DOI: 10.1021/jm101527u
BindingDB Entry DOI: 10.7270/Q2HQ406Q
More data for this
Ligand-Target Pair
Rho-associated protein kinase 1


(Homo sapiens (Human))
BDBM50341250
PNG
(CHEMBL1765751 | N-{(3R,5R)-1-[2-Amino-6-(3-amino-1...)
Show SMILES C[C@@H]1C[C@H](CN(C1)c1cc(nc(N)n1)-c1ccc2c(N)n[nH]c2c1)N(C)C(=O)CC(C)(C)C
Show InChI InChI=1S/C24H34N8O/c1-14-8-16(31(5)21(33)11-24(2,3)4)13-32(12-14)20-10-18(27-23(26)28-20)15-6-7-17-19(9-15)29-30-22(17)25/h6-7,9-10,14,16H,8,11-13H2,1-5H3,(H3,25,29,30)(H2,26,27,28)/t14-,16-/m1/s1
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n/an/a<1.00E+4n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of ROCK1


J Med Chem 54: 1871-95 (2011)


Article DOI: 10.1021/jm101527u
BindingDB Entry DOI: 10.7270/Q2HQ406Q
More data for this
Ligand-Target Pair
3-phosphoinositide dependent protein kinase-1


(Homo sapiens (Human))
BDBM50418248
PNG
(CHEMBL1765746)
Show SMILES CC(C)(C)OC(=O)NC1CCCN(C1)c1cc(nc(N)n1)-c1ccc2c(N)n[nH]c2c1
Show InChI InChI=1S/C21H28N8O2/c1-21(2,3)31-20(30)24-13-5-4-8-29(11-13)17-10-15(25-19(23)26-17)12-6-7-14-16(9-12)27-28-18(14)22/h6-7,9-10,13H,4-5,8,11H2,1-3H3,(H,24,30)(H3,22,27,28)(H2,23,25,26)
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n/an/a 50n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of PDK1-mediated AKT phosphorylation at Thr308 residue in human PC3 cells by ELISA


J Med Chem 54: 1871-95 (2011)


Article DOI: 10.1021/jm101527u
BindingDB Entry DOI: 10.7270/Q2HQ406Q
More data for this
Ligand-Target Pair
3-phosphoinositide dependent protein kinase-1


(Homo sapiens (Human))
BDBM50418249
PNG
(CHEMBL1765747)
Show SMILES CC(C)(C)OC(=O)N[C@H]1CCCN(C1)c1cc(nc(N)n1)-c1ccc2c(N)n[nH]c2c1
Show InChI InChI=1S/C21H28N8O2/c1-21(2,3)31-20(30)24-13-5-4-8-29(11-13)17-10-15(25-19(23)26-17)12-6-7-14-16(9-12)27-28-18(14)22/h6-7,9-10,13H,4-5,8,11H2,1-3H3,(H,24,30)(H3,22,27,28)(H2,23,25,26)/t13-/m0/s1
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n/an/a 1.00E+3n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of PDK1-mediated AKT phosphorylation at Thr308 residue in human PC3 cells by ELISA


J Med Chem 54: 1871-95 (2011)


Article DOI: 10.1021/jm101527u
BindingDB Entry DOI: 10.7270/Q2HQ406Q
More data for this
Ligand-Target Pair
3-phosphoinositide dependent protein kinase-1


(Homo sapiens (Human))
BDBM50418250
PNG
(CHEMBL1765748)
Show SMILES CC(C)(C)OC(=O)N[C@@H]1CCCN(C1)c1cc(nc(N)n1)-c1ccc2c(N)n[nH]c2c1
Show InChI InChI=1S/C21H28N8O2/c1-21(2,3)31-20(30)24-13-5-4-8-29(11-13)17-10-15(25-19(23)26-17)12-6-7-14-16(9-12)27-28-18(14)22/h6-7,9-10,13H,4-5,8,11H2,1-3H3,(H,24,30)(H3,22,27,28)(H2,23,25,26)/t13-/m1/s1
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n/an/a 25n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of PDK1-mediated AKT phosphorylation at Thr308 residue in human PC3 cells by ELISA


J Med Chem 54: 1871-95 (2011)


Article DOI: 10.1021/jm101527u
BindingDB Entry DOI: 10.7270/Q2HQ406Q
More data for this
Ligand-Target Pair
3-phosphoinositide dependent protein kinase-1


(Homo sapiens (Human))
BDBM50418258
PNG
(CHEMBL1765749)
Show SMILES C[C@@H]1CC[C@@H](CN1c1cc(nc(N)n1)-c1ccc2c(N)n[nH]c2c1)NC(=O)OC(C)(C)C
Show InChI InChI=1S/C22H30N8O2/c1-12-5-7-14(25-21(31)32-22(2,3)4)11-30(12)18-10-16(26-20(24)27-18)13-6-8-15-17(9-13)28-29-19(15)23/h6,8-10,12,14H,5,7,11H2,1-4H3,(H,25,31)(H3,23,28,29)(H2,24,26,27)/t12-,14+/m1/s1
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n/an/a 631n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of PDK1-mediated AKT phosphorylation at Thr308 residue in human PC3 cells by ELISA


J Med Chem 54: 1871-95 (2011)


Article DOI: 10.1021/jm101527u
BindingDB Entry DOI: 10.7270/Q2HQ406Q
More data for this
Ligand-Target Pair
3-phosphoinositide dependent protein kinase-1


(Homo sapiens (Human))
BDBM50341248
PNG
(1,1-Dimethylethyl{(3R,5R)-1-[2-amino-6-(3-amino-1H...)
Show SMILES C[C@@H]1C[C@H](CN(C1)c1cc(nc(N)n1)-c1ccc2c(N)[nH]nc2c1)NC(=O)OC(C)(C)C
Show InChI InChI=1S/C22H30N8O2/c1-12-7-14(25-21(31)32-22(2,3)4)11-30(10-12)18-9-16(26-20(24)27-18)13-5-6-15-17(8-13)28-29-19(15)23/h5-6,8-9,12,14H,7,10-11H2,1-4H3,(H,25,31)(H3,23,28,29)(H2,24,26,27)/t12-,14-/m1/s1
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n/an/a 6.30n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of PDK1-mediated AKT phosphorylation at Thr308 residue in human PC3 cells by ELISA


J Med Chem 54: 1871-95 (2011)


Article DOI: 10.1021/jm101527u
BindingDB Entry DOI: 10.7270/Q2HQ406Q
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aurora kinase A


(Homo sapiens (Human))
BDBM50418248
PNG
(CHEMBL1765746)
Show SMILES CC(C)(C)OC(=O)NC1CCCN(C1)c1cc(nc(N)n1)-c1ccc2c(N)n[nH]c2c1
Show InChI InChI=1S/C21H28N8O2/c1-21(2,3)31-20(30)24-13-5-4-8-29(11-13)17-10-15(25-19(23)26-17)12-6-7-14-16(9-12)27-28-18(14)22/h6-7,9-10,13H,4-5,8,11H2,1-3H3,(H,24,30)(H3,22,27,28)(H2,23,25,26)
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n/an/a 1.26E+3n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of aurora A


J Med Chem 54: 1871-95 (2011)


Article DOI: 10.1021/jm101527u
BindingDB Entry DOI: 10.7270/Q2HQ406Q
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50418250
PNG
(CHEMBL1765748)
Show SMILES CC(C)(C)OC(=O)N[C@@H]1CCCN(C1)c1cc(nc(N)n1)-c1ccc2c(N)n[nH]c2c1
Show InChI InChI=1S/C21H28N8O2/c1-21(2,3)31-20(30)24-13-5-4-8-29(11-13)17-10-15(25-19(23)26-17)12-6-7-14-16(9-12)27-28-18(14)22/h6-7,9-10,13H,4-5,8,11H2,1-3H3,(H,24,30)(H3,22,27,28)(H2,23,25,26)/t13-/m1/s1
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n/an/a 1.59E+3n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of aurora A


J Med Chem 54: 1871-95 (2011)


Article DOI: 10.1021/jm101527u
BindingDB Entry DOI: 10.7270/Q2HQ406Q
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50418258
PNG
(CHEMBL1765749)
Show SMILES C[C@@H]1CC[C@@H](CN1c1cc(nc(N)n1)-c1ccc2c(N)n[nH]c2c1)NC(=O)OC(C)(C)C
Show InChI InChI=1S/C22H30N8O2/c1-12-5-7-14(25-21(31)32-22(2,3)4)11-30(12)18-10-16(26-20(24)27-18)13-6-8-15-17(9-13)28-29-19(15)23/h6,8-10,12,14H,5,7,11H2,1-4H3,(H,25,31)(H3,23,28,29)(H2,24,26,27)/t12-,14+/m1/s1
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n/an/a 2.00E+3n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of aurora A


J Med Chem 54: 1871-95 (2011)


Article DOI: 10.1021/jm101527u
BindingDB Entry DOI: 10.7270/Q2HQ406Q
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50341249
PNG
(1,1-Dimethylethyl{(3R,5R)-1-[2-Amino-6-(3-amino-1H...)
Show SMILES CNc1nc(cc(n1)-c1ccc2c(N)n[nH]c2c1)N1C[C@H](C)C[C@H](C1)N(C)C(=O)OC(C)(C)C
Show InChI InChI=1S/C24H34N8O2/c1-14-9-16(31(6)23(33)34-24(2,3)4)13-32(12-14)20-11-18(27-22(26-5)28-20)15-7-8-17-19(10-15)29-30-21(17)25/h7-8,10-11,14,16H,9,12-13H2,1-6H3,(H3,25,29,30)(H,26,27,28)/t14-,16-/m1/s1
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n/an/a 126n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of aurora A


J Med Chem 54: 1871-95 (2011)


Article DOI: 10.1021/jm101527u
BindingDB Entry DOI: 10.7270/Q2HQ406Q
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50341250
PNG
(CHEMBL1765751 | N-{(3R,5R)-1-[2-Amino-6-(3-amino-1...)
Show SMILES C[C@@H]1C[C@H](CN(C1)c1cc(nc(N)n1)-c1ccc2c(N)n[nH]c2c1)N(C)C(=O)CC(C)(C)C
Show InChI InChI=1S/C24H34N8O/c1-14-8-16(31(5)21(33)11-24(2,3)4)13-32(12-14)20-10-18(27-23(26)28-20)15-6-7-17-19(9-15)29-30-22(17)25/h6-7,9-10,14,16H,8,11-13H2,1-5H3,(H3,25,29,30)(H2,26,27,28)/t14-,16-/m1/s1
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n/an/a 63n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of aurora A


J Med Chem 54: 1871-95 (2011)


Article DOI: 10.1021/jm101527u
BindingDB Entry DOI: 10.7270/Q2HQ406Q
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))
BDBM50418248
PNG
(CHEMBL1765746)
Show SMILES CC(C)(C)OC(=O)NC1CCCN(C1)c1cc(nc(N)n1)-c1ccc2c(N)n[nH]c2c1
Show InChI InChI=1S/C21H28N8O2/c1-21(2,3)31-20(30)24-13-5-4-8-29(11-13)17-10-15(25-19(23)26-17)12-6-7-14-16(9-12)27-28-18(14)22/h6-7,9-10,13H,4-5,8,11H2,1-3H3,(H,24,30)(H3,22,27,28)(H2,23,25,26)
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n/an/a 398n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of aurora B


J Med Chem 54: 1871-95 (2011)


Article DOI: 10.1021/jm101527u
BindingDB Entry DOI: 10.7270/Q2HQ406Q
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))
BDBM50418249
PNG
(CHEMBL1765747)
Show SMILES CC(C)(C)OC(=O)N[C@H]1CCCN(C1)c1cc(nc(N)n1)-c1ccc2c(N)n[nH]c2c1
Show InChI InChI=1S/C21H28N8O2/c1-21(2,3)31-20(30)24-13-5-4-8-29(11-13)17-10-15(25-19(23)26-17)12-6-7-14-16(9-12)27-28-18(14)22/h6-7,9-10,13H,4-5,8,11H2,1-3H3,(H,24,30)(H3,22,27,28)(H2,23,25,26)/t13-/m0/s1
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n/an/a 316n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of aurora B


J Med Chem 54: 1871-95 (2011)


Article DOI: 10.1021/jm101527u
BindingDB Entry DOI: 10.7270/Q2HQ406Q
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))
BDBM50418250
PNG
(CHEMBL1765748)
Show SMILES CC(C)(C)OC(=O)N[C@@H]1CCCN(C1)c1cc(nc(N)n1)-c1ccc2c(N)n[nH]c2c1
Show InChI InChI=1S/C21H28N8O2/c1-21(2,3)31-20(30)24-13-5-4-8-29(11-13)17-10-15(25-19(23)26-17)12-6-7-14-16(9-12)27-28-18(14)22/h6-7,9-10,13H,4-5,8,11H2,1-3H3,(H,24,30)(H3,22,27,28)(H2,23,25,26)/t13-/m1/s1
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n/an/a 5.01E+3n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of aurora B


J Med Chem 54: 1871-95 (2011)


Article DOI: 10.1021/jm101527u
BindingDB Entry DOI: 10.7270/Q2HQ406Q
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))
BDBM50418258
PNG
(CHEMBL1765749)
Show SMILES C[C@@H]1CC[C@@H](CN1c1cc(nc(N)n1)-c1ccc2c(N)n[nH]c2c1)NC(=O)OC(C)(C)C
Show InChI InChI=1S/C22H30N8O2/c1-12-5-7-14(25-21(31)32-22(2,3)4)11-30(12)18-10-16(26-20(24)27-18)13-6-8-15-17(9-13)28-29-19(15)23/h6,8-10,12,14H,5,7,11H2,1-4H3,(H,25,31)(H3,23,28,29)(H2,24,26,27)/t12-,14+/m1/s1
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n/an/a 50n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of aurora B


J Med Chem 54: 1871-95 (2011)


Article DOI: 10.1021/jm101527u
BindingDB Entry DOI: 10.7270/Q2HQ406Q
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))
BDBM50341248
PNG
(1,1-Dimethylethyl{(3R,5R)-1-[2-amino-6-(3-amino-1H...)
Show SMILES C[C@@H]1C[C@H](CN(C1)c1cc(nc(N)n1)-c1ccc2c(N)[nH]nc2c1)NC(=O)OC(C)(C)C
Show InChI InChI=1S/C22H30N8O2/c1-12-7-14(25-21(31)32-22(2,3)4)11-30(10-12)18-9-16(26-20(24)27-18)13-5-6-15-17(8-13)28-29-19(15)23/h5-6,8-9,12,14H,7,10-11H2,1-4H3,(H,25,31)(H3,23,28,29)(H2,24,26,27)/t12-,14-/m1/s1
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n/an/a 1.59E+3n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of aurora B


J Med Chem 54: 1871-95 (2011)


Article DOI: 10.1021/jm101527u
BindingDB Entry DOI: 10.7270/Q2HQ406Q
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))
BDBM50341249
PNG
(1,1-Dimethylethyl{(3R,5R)-1-[2-Amino-6-(3-amino-1H...)
Show SMILES CNc1nc(cc(n1)-c1ccc2c(N)n[nH]c2c1)N1C[C@H](C)C[C@H](C1)N(C)C(=O)OC(C)(C)C
Show InChI InChI=1S/C24H34N8O2/c1-14-9-16(31(6)23(33)34-24(2,3)4)13-32(12-14)20-11-18(27-22(26-5)28-20)15-7-8-17-19(10-15)29-30-21(17)25/h7-8,10-11,14,16H,9,12-13H2,1-6H3,(H3,25,29,30)(H,26,27,28)/t14-,16-/m1/s1
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n/an/a 251n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of aurora B


J Med Chem 54: 1871-95 (2011)


Article DOI: 10.1021/jm101527u
BindingDB Entry DOI: 10.7270/Q2HQ406Q
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50418249
PNG
(CHEMBL1765747)
Show SMILES CC(C)(C)OC(=O)N[C@H]1CCCN(C1)c1cc(nc(N)n1)-c1ccc2c(N)n[nH]c2c1
Show InChI InChI=1S/C21H28N8O2/c1-21(2,3)31-20(30)24-13-5-4-8-29(11-13)17-10-15(25-19(23)26-17)12-6-7-14-16(9-12)27-28-18(14)22/h6-7,9-10,13H,4-5,8,11H2,1-3H3,(H,24,30)(H3,22,27,28)(H2,23,25,26)/t13-/m0/s1
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n/an/a 6.31E+3n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of aurora A


J Med Chem 54: 1871-95 (2011)


Article DOI: 10.1021/jm101527u
BindingDB Entry DOI: 10.7270/Q2HQ406Q
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50341248
PNG
(1,1-Dimethylethyl{(3R,5R)-1-[2-amino-6-(3-amino-1H...)
Show SMILES C[C@@H]1C[C@H](CN(C1)c1cc(nc(N)n1)-c1ccc2c(N)[nH]nc2c1)NC(=O)OC(C)(C)C
Show InChI InChI=1S/C22H30N8O2/c1-12-7-14(25-21(31)32-22(2,3)4)11-30(10-12)18-9-16(26-20(24)27-18)13-5-6-15-17(8-13)28-29-19(15)23/h5-6,8-9,12,14H,7,10-11H2,1-4H3,(H,25,31)(H3,23,28,29)(H2,24,26,27)/t12-,14-/m1/s1
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n/an/a 398n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of aurora A


J Med Chem 54: 1871-95 (2011)


Article DOI: 10.1021/jm101527u
BindingDB Entry DOI: 10.7270/Q2HQ406Q
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))
BDBM50341250
PNG
(CHEMBL1765751 | N-{(3R,5R)-1-[2-Amino-6-(3-amino-1...)
Show SMILES C[C@@H]1C[C@H](CN(C1)c1cc(nc(N)n1)-c1ccc2c(N)n[nH]c2c1)N(C)C(=O)CC(C)(C)C
Show InChI InChI=1S/C24H34N8O/c1-14-8-16(31(5)21(33)11-24(2,3)4)13-32(12-14)20-10-18(27-23(26)28-20)15-6-7-17-19(9-15)29-30-22(17)25/h6-7,9-10,14,16H,8,11-13H2,1-5H3,(H3,25,29,30)(H2,26,27,28)/t14-,16-/m1/s1
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n/an/a 200n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of aurora B


J Med Chem 54: 1871-95 (2011)


Article DOI: 10.1021/jm101527u
BindingDB Entry DOI: 10.7270/Q2HQ406Q
More data for this
Ligand-Target Pair
TGF-beta receptor type I


(Homo sapiens (Human))
BDBM50418258
PNG
(CHEMBL1765749)
Show SMILES C[C@@H]1CC[C@@H](CN1c1cc(nc(N)n1)-c1ccc2c(N)n[nH]c2c1)NC(=O)OC(C)(C)C
Show InChI InChI=1S/C22H30N8O2/c1-12-5-7-14(25-21(31)32-22(2,3)4)11-30(12)18-10-16(26-20(24)27-18)13-6-8-15-17(9-13)28-29-19(15)23/h6,8-10,12,14H,5,7,11H2,1-4H3,(H,25,31)(H3,23,28,29)(H2,24,26,27)/t12-,14+/m1/s1
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n/an/a<1.00E+4n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of ALK5


J Med Chem 54: 1871-95 (2011)


Article DOI: 10.1021/jm101527u
BindingDB Entry DOI: 10.7270/Q2HQ406Q
More data for this
Ligand-Target Pair
Rho-associated protein kinase 1


(Homo sapiens (Human))
BDBM50418249
PNG
(CHEMBL1765747)
Show SMILES CC(C)(C)OC(=O)N[C@H]1CCCN(C1)c1cc(nc(N)n1)-c1ccc2c(N)n[nH]c2c1
Show InChI InChI=1S/C21H28N8O2/c1-21(2,3)31-20(30)24-13-5-4-8-29(11-13)17-10-15(25-19(23)26-17)12-6-7-14-16(9-12)27-28-18(14)22/h6-7,9-10,13H,4-5,8,11H2,1-3H3,(H,24,30)(H3,22,27,28)(H2,23,25,26)/t13-/m0/s1
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n/an/a<1.00E+4n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of ROCK1


J Med Chem 54: 1871-95 (2011)


Article DOI: 10.1021/jm101527u
BindingDB Entry DOI: 10.7270/Q2HQ406Q
More data for this
Ligand-Target Pair
3-phosphoinositide dependent protein kinase-1


(Homo sapiens (Human))
BDBM50341248
PNG
(1,1-Dimethylethyl{(3R,5R)-1-[2-amino-6-(3-amino-1H...)
Show SMILES C[C@@H]1C[C@H](CN(C1)c1cc(nc(N)n1)-c1ccc2c(N)[nH]nc2c1)NC(=O)OC(C)(C)C
Show InChI InChI=1S/C22H30N8O2/c1-12-7-14(25-21(31)32-22(2,3)4)11-30(10-12)18-9-16(26-20(24)27-18)13-5-6-15-17(8-13)28-29-19(15)23/h5-6,8-9,12,14H,7,10-11H2,1-4H3,(H,25,31)(H3,23,28,29)(H2,24,26,27)/t12-,14-/m1/s1
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n/an/a 151n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of PDK1-mediated RSK phosphorylation at Ser221 residue in human PC3 cells by ELISA


J Med Chem 54: 1871-95 (2011)


Article DOI: 10.1021/jm101527u
BindingDB Entry DOI: 10.7270/Q2HQ406Q
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
3-phosphoinositide dependent protein kinase-1


(Homo sapiens (Human))
BDBM50341248
PNG
(1,1-Dimethylethyl{(3R,5R)-1-[2-amino-6-(3-amino-1H...)
Show SMILES C[C@@H]1C[C@H](CN(C1)c1cc(nc(N)n1)-c1ccc2c(N)[nH]nc2c1)NC(=O)OC(C)(C)C
Show InChI InChI=1S/C22H30N8O2/c1-12-7-14(25-21(31)32-22(2,3)4)11-30(10-12)18-9-16(26-20(24)27-18)13-5-6-15-17(8-13)28-29-19(15)23/h5-6,8-9,12,14H,7,10-11H2,1-4H3,(H,25,31)(H3,23,28,29)(H2,24,26,27)/t12-,14-/m1/s1
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n/an/a 74n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of PDK1-mediated AKT phosphorylation at Thr308 residue in human PC3 cells by ELISA


J Med Chem 54: 1871-95 (2011)


Article DOI: 10.1021/jm101527u
BindingDB Entry DOI: 10.7270/Q2HQ406Q
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
3-phosphoinositide dependent protein kinase-1


(Homo sapiens (Human))
BDBM50341250
PNG
(CHEMBL1765751 | N-{(3R,5R)-1-[2-Amino-6-(3-amino-1...)
Show SMILES C[C@@H]1C[C@H](CN(C1)c1cc(nc(N)n1)-c1ccc2c(N)n[nH]c2c1)N(C)C(=O)CC(C)(C)C
Show InChI InChI=1S/C24H34N8O/c1-14-8-16(31(5)21(33)11-24(2,3)4)13-32(12-14)20-10-18(27-23(26)28-20)15-6-7-17-19(9-15)29-30-22(17)25/h6-7,9-10,14,16H,8,11-13H2,1-5H3,(H3,25,29,30)(H2,26,27,28)/t14-,16-/m1/s1
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n/an/a 22n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of PDK1-mediated AKT phosphorylation at Thr308 residue in human PC3 cells by ELISA


J Med Chem 54: 1871-95 (2011)


Article DOI: 10.1021/jm101527u
BindingDB Entry DOI: 10.7270/Q2HQ406Q
More data for this
Ligand-Target Pair
3-phosphoinositide dependent protein kinase-1


(Homo sapiens (Human))
BDBM50341249
PNG
(1,1-Dimethylethyl{(3R,5R)-1-[2-Amino-6-(3-amino-1H...)
Show SMILES CNc1nc(cc(n1)-c1ccc2c(N)n[nH]c2c1)N1C[C@H](C)C[C@H](C1)N(C)C(=O)OC(C)(C)C
Show InChI InChI=1S/C24H34N8O2/c1-14-9-16(31(6)23(33)34-24(2,3)4)13-32(12-14)20-11-18(27-22(26-5)28-20)15-7-8-17-19(10-15)29-30-21(17)25/h7-8,10-11,14,16H,9,12-13H2,1-6H3,(H3,25,29,30)(H,26,27,28)/t14-,16-/m1/s1
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n/an/a 9n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of PDK1-mediated AKT phosphorylation at Thr308 residue in human PC3 cells by ELISA


J Med Chem 54: 1871-95 (2011)


Article DOI: 10.1021/jm101527u
BindingDB Entry DOI: 10.7270/Q2HQ406Q
More data for this
Ligand-Target Pair
3-phosphoinositide dependent protein kinase-1


(Homo sapiens (Human))
BDBM50341249
PNG
(1,1-Dimethylethyl{(3R,5R)-1-[2-Amino-6-(3-amino-1H...)
Show SMILES CNc1nc(cc(n1)-c1ccc2c(N)n[nH]c2c1)N1C[C@H](C)C[C@H](C1)N(C)C(=O)OC(C)(C)C
Show InChI InChI=1S/C24H34N8O2/c1-14-9-16(31(6)23(33)34-24(2,3)4)13-32(12-14)20-11-18(27-22(26-5)28-20)15-7-8-17-19(10-15)29-30-21(17)25/h7-8,10-11,14,16H,9,12-13H2,1-6H3,(H3,25,29,30)(H,26,27,28)/t14-,16-/m1/s1
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n/an/a 0.794n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of PDK1


J Med Chem 54: 1871-95 (2011)


Article DOI: 10.1021/jm101527u
BindingDB Entry DOI: 10.7270/Q2HQ406Q
More data for this
Ligand-Target Pair
3-phosphoinositide dependent protein kinase-1


(Homo sapiens (Human))
BDBM50341250
PNG
(CHEMBL1765751 | N-{(3R,5R)-1-[2-Amino-6-(3-amino-1...)
Show SMILES C[C@@H]1C[C@H](CN(C1)c1cc(nc(N)n1)-c1ccc2c(N)n[nH]c2c1)N(C)C(=O)CC(C)(C)C
Show InChI InChI=1S/C24H34N8O/c1-14-8-16(31(5)21(33)11-24(2,3)4)13-32(12-14)20-10-18(27-23(26)28-20)15-6-7-17-19(9-15)29-30-22(17)25/h6-7,9-10,14,16H,8,11-13H2,1-5H3,(H3,25,29,30)(H2,26,27,28)/t14-,16-/m1/s1
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n/an/a 0.631n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of PDK1


J Med Chem 54: 1871-95 (2011)


Article DOI: 10.1021/jm101527u
BindingDB Entry DOI: 10.7270/Q2HQ406Q
More data for this
Ligand-Target Pair
3-phosphoinositide dependent protein kinase-1


(Homo sapiens (Human))
BDBM50341249
PNG
(1,1-Dimethylethyl{(3R,5R)-1-[2-Amino-6-(3-amino-1H...)
Show SMILES CNc1nc(cc(n1)-c1ccc2c(N)n[nH]c2c1)N1C[C@H](C)C[C@H](C1)N(C)C(=O)OC(C)(C)C
Show InChI InChI=1S/C24H34N8O2/c1-14-9-16(31(6)23(33)34-24(2,3)4)13-32(12-14)20-11-18(27-22(26-5)28-20)15-7-8-17-19(10-15)29-30-21(17)25/h7-8,10-11,14,16H,9,12-13H2,1-6H3,(H3,25,29,30)(H,26,27,28)/t14-,16-/m1/s1
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n/an/a 19n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of PDK1-mediated RSK phosphorylation at Ser221 residue in human PC3 cells by ELISA


J Med Chem 54: 1871-95 (2011)


Article DOI: 10.1021/jm101527u
BindingDB Entry DOI: 10.7270/Q2HQ406Q
More data for this
Ligand-Target Pair
TGF-beta receptor type I


(Homo sapiens (Human))
BDBM50418249
PNG
(CHEMBL1765747)
Show SMILES CC(C)(C)OC(=O)N[C@H]1CCCN(C1)c1cc(nc(N)n1)-c1ccc2c(N)n[nH]c2c1
Show InChI InChI=1S/C21H28N8O2/c1-21(2,3)31-20(30)24-13-5-4-8-29(11-13)17-10-15(25-19(23)26-17)12-6-7-14-16(9-12)27-28-18(14)22/h6-7,9-10,13H,4-5,8,11H2,1-3H3,(H,24,30)(H3,22,27,28)(H2,23,25,26)/t13-/m0/s1
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n/an/a<1.00E+4n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of ALK5


J Med Chem 54: 1871-95 (2011)


Article DOI: 10.1021/jm101527u
BindingDB Entry DOI: 10.7270/Q2HQ406Q
More data for this
Ligand-Target Pair