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13 similar compounds to monomer 50307955

Compile data set for download or QSAR
Wt: 341.8
BDBM50237622
Purchase
Wt: 363.4
BDBM50307943
Wt: 359.8
BDBM50307949
Wt: 357.4
BDBM50307961
Wt: 376.2
BDBM50307970
Wt: 376.2
BDBM50307971
Wt: 376.2
BDBM50307973
Wt: 357.4
BDBM50307974
Wt: 376.2
BDBM50307979
Wt: 341.8
BDBM50307981
Wt: 341.8
BDBM50307982
Wt: 355.8
BDBM50376067
Wt: 341.8
BDBM50376069

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 44 hits for monomerid = 50237622,50307943,50307949,50307961,50307970,50307971,50307973,50307974,50307979,50307981,50307982,50376067,50376069   
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
Rho-associated protein kinase 2


(Homo sapiens (Human))
BDBM50237622
PNG
(4-(4-Chlorobenzyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4...)
Show SMILES NC1(Cc2ccc(Cl)cc2)CCN(CC1)c1ncnc2[nH]ccc12
Show InChI InChI=1S/C18H20ClN5/c19-14-3-1-13(2-4-14)11-18(20)6-9-24(10-7-18)17-15-5-8-21-16(15)22-12-23-17/h1-5,8,12H,6-7,9-11,20H2,(H,21,22,23)
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US Patent
n/an/a<1.00E+3n/an/an/an/a7.525



Astex Therapeutics Limited; The Institute of Cancer Research: Royal Cancer Hospital; Cancer Research Technology Limited

US Patent


Assay Description
In a final reaction volume of 25 ul, ROCK-II (h) (5-10 mU) is incubated with 50 mM Tris pH 7.5, 0.1 mM EGTA, 30 uM KEAKEKRQEQIAKRRRLSSLRASTSKSGGSQK (...


US Patent US8796293 (2014)


BindingDB Entry DOI: 10.7270/Q21C1VJM
More data for this
Ligand-Target Pair
Cytochrome P450 2E1


(Homo sapiens (Human))
BDBM50237622
PNG
(4-(4-Chlorobenzyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4...)
Show SMILES NC1(Cc2ccc(Cl)cc2)CCN(CC1)c1ncnc2[nH]ccc12
Show InChI InChI=1S/C18H20ClN5/c19-14-3-1-13(2-4-14)11-18(20)6-9-24(10-7-18)17-15-5-8-21-16(15)22-12-23-17/h1-5,8,12H,6-7,9-11,20H2,(H,21,22,23)
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n/an/a>5.00E+4n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of CYP2E1


J Med Chem 51: 2147-57 (2008)


Article DOI: 10.1021/jm701437d
BindingDB Entry DOI: 10.7270/Q2X63NV8
More data for this
Ligand-Target Pair
Rho-associated protein kinase 2


(Homo sapiens (Human))
BDBM50307943
PNG
(4-(4-tert-Butylbenzyl)-1-(7H-pyrrolo[2,3-d]pyrimid...)
Show SMILES CC(C)(C)c1ccc(CC2(N)CCN(CC2)c2ncnc3[nH]ccc23)cc1
Show InChI InChI=1S/C22H29N5/c1-21(2,3)17-6-4-16(5-7-17)14-22(23)9-12-27(13-10-22)20-18-8-11-24-19(18)25-15-26-20/h4-8,11,15H,9-10,12-14,23H2,1-3H3,(H,24,25,26)
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US Patent
n/an/a 2.70E+3n/an/an/an/a7.525



Astex Therapeutics Limited; The Institute of Cancer Research: Royal Cancer Hospital; Cancer Research Technology Limited

US Patent


Assay Description
In a final reaction volume of 25 ul, ROCK-II (h) (5-10 mU) is incubated with 50 mM Tris pH 7.5, 0.1 mM EGTA, 30 uM KEAKEKRQEQIAKRRRLSSLRASTSKSGGSQK (...


US Patent US8796293 (2014)


BindingDB Entry DOI: 10.7270/Q21C1VJM
More data for this
Ligand-Target Pair
Protein kinase B (Akt1 E49C, C296S, C310S and C344S )


(Homo sapiens (Human))
BDBM50237622
PNG
(4-(4-Chlorobenzyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4...)
Show SMILES NC1(Cc2ccc(Cl)cc2)CCN(CC1)c1ncnc2[nH]ccc12
Show InChI InChI=1S/C18H20ClN5/c19-14-3-1-13(2-4-14)11-18(20)6-9-24(10-7-18)17-15-5-8-21-16(15)22-12-23-17/h1-5,8,12H,6-7,9-11,20H2,(H,21,22,23)
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n/an/a 29n/an/an/an/an/an/a



Technische Universitšt Dortmund



Assay Description
IC50 determinations for activated Akt1 were measured with the KinEASE assay (Cisbio) according to the manufacturer’s instructions. The kinases A...


ACS Chem Biol 10: 279-88 (2015)


Article DOI: 10.1021/cb500355c
BindingDB Entry DOI: 10.7270/Q218358G
More data for this
Ligand-Target Pair
Cytochrome P450 2A6


(Homo sapiens (Human))
BDBM50237622
PNG
(4-(4-Chlorobenzyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4...)
Show SMILES NC1(Cc2ccc(Cl)cc2)CCN(CC1)c1ncnc2[nH]ccc12
Show InChI InChI=1S/C18H20ClN5/c19-14-3-1-13(2-4-14)11-18(20)6-9-24(10-7-18)17-15-5-8-21-16(15)22-12-23-17/h1-5,8,12H,6-7,9-11,20H2,(H,21,22,23)
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n/an/a>5.00E+4n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of CYP2A6


J Med Chem 51: 2147-57 (2008)


Article DOI: 10.1021/jm701437d
BindingDB Entry DOI: 10.7270/Q2X63NV8
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50237622
PNG
(4-(4-Chlorobenzyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4...)
Show SMILES NC1(Cc2ccc(Cl)cc2)CCN(CC1)c1ncnc2[nH]ccc12
Show InChI InChI=1S/C18H20ClN5/c19-14-3-1-13(2-4-14)11-18(20)6-9-24(10-7-18)17-15-5-8-21-16(15)22-12-23-17/h1-5,8,12H,6-7,9-11,20H2,(H,21,22,23)
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n/an/a 3.00E+3n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of GSK3-beta in human PC3M cells by ELISA


J Med Chem 51: 2147-57 (2008)


Article DOI: 10.1021/jm701437d
BindingDB Entry DOI: 10.7270/Q2X63NV8
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50376067
PNG
(CHEMBL260000)
Show SMILES NCC1(Cc2ccc(Cl)cc2)CCN(CC1)c1ncnc2[nH]ccc12
Show InChI InChI=1S/C19H22ClN5/c20-15-3-1-14(2-4-15)11-19(12-21)6-9-25(10-7-19)18-16-5-8-22-17(16)23-13-24-18/h1-5,8,13H,6-7,9-12,21H2,(H,22,23,24)
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n/an/a 1.40E+3n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of GSK3-beta in human PC3M cells by ELISA


J Med Chem 51: 2147-57 (2008)


Article DOI: 10.1021/jm701437d
BindingDB Entry DOI: 10.7270/Q2X63NV8
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50376069
PNG
(CHEMBL405384)
Show SMILES NC(C1CCN(CC1)c1ncnc2[nH]ccc12)c1ccc(Cl)cc1
Show InChI InChI=1S/C18H20ClN5/c19-14-3-1-12(2-4-14)16(20)13-6-9-24(10-7-13)18-15-5-8-21-17(15)22-11-23-18/h1-5,8,11,13,16H,6-7,9-10,20H2,(H,21,22,23)
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n/an/a 7.50E+3n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of GSK3-beta in human PC3M cells by ELISA


J Med Chem 51: 2147-57 (2008)


Article DOI: 10.1021/jm701437d
BindingDB Entry DOI: 10.7270/Q2X63NV8
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (Human))
BDBM50307943
PNG
(4-(4-tert-Butylbenzyl)-1-(7H-pyrrolo[2,3-d]pyrimid...)
Show SMILES CC(C)(C)c1ccc(CC2(N)CCN(CC2)c2ncnc3[nH]ccc23)cc1
Show InChI InChI=1S/C22H29N5/c1-21(2,3)17-6-4-16(5-7-17)14-22(23)9-12-27(13-10-22)20-18-8-11-24-19(18)25-15-26-20/h4-8,11,15H,9-10,12-14,23H2,1-3H3,(H,24,25,26)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2 in human microsomal preparation


J Med Chem 53: 2239-49 (2010)


Article DOI: 10.1021/jm901788j
BindingDB Entry DOI: 10.7270/Q23B608V
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50307943
PNG
(4-(4-tert-Butylbenzyl)-1-(7H-pyrrolo[2,3-d]pyrimid...)
Show SMILES CC(C)(C)c1ccc(CC2(N)CCN(CC2)c2ncnc3[nH]ccc23)cc1
Show InChI InChI=1S/C22H29N5/c1-21(2,3)17-6-4-16(5-7-17)14-22(23)9-12-27(13-10-22)20-18-8-11-24-19(18)25-15-26-20/h4-8,11,15H,9-10,12-14,23H2,1-3H3,(H,24,25,26)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 in human microsomal preparation


J Med Chem 53: 2239-49 (2010)


Article DOI: 10.1021/jm901788j
BindingDB Entry DOI: 10.7270/Q23B608V
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50307943
PNG
(4-(4-tert-Butylbenzyl)-1-(7H-pyrrolo[2,3-d]pyrimid...)
Show SMILES CC(C)(C)c1ccc(CC2(N)CCN(CC2)c2ncnc3[nH]ccc23)cc1
Show InChI InChI=1S/C22H29N5/c1-21(2,3)17-6-4-16(5-7-17)14-22(23)9-12-27(13-10-22)20-18-8-11-24-19(18)25-15-26-20/h4-8,11,15H,9-10,12-14,23H2,1-3H3,(H,24,25,26)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 in human microsomal preparation


J Med Chem 53: 2239-49 (2010)


Article DOI: 10.1021/jm901788j
BindingDB Entry DOI: 10.7270/Q23B608V
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50307943
PNG
(4-(4-tert-Butylbenzyl)-1-(7H-pyrrolo[2,3-d]pyrimid...)
Show SMILES CC(C)(C)c1ccc(CC2(N)CCN(CC2)c2ncnc3[nH]ccc23)cc1
Show InChI InChI=1S/C22H29N5/c1-21(2,3)17-6-4-16(5-7-17)14-22(23)9-12-27(13-10-22)20-18-8-11-24-19(18)25-15-26-20/h4-8,11,15H,9-10,12-14,23H2,1-3H3,(H,24,25,26)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19 in human microsomal preparation


J Med Chem 53: 2239-49 (2010)


Article DOI: 10.1021/jm901788j
BindingDB Entry DOI: 10.7270/Q23B608V
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50237622
PNG
(4-(4-Chlorobenzyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4...)
Show SMILES NC1(Cc2ccc(Cl)cc2)CCN(CC1)c1ncnc2[nH]ccc12
Show InChI InChI=1S/C18H20ClN5/c19-14-3-1-13(2-4-14)11-18(20)6-9-24(10-7-18)17-15-5-8-21-16(15)22-12-23-17/h1-5,8,12H,6-7,9-11,20H2,(H,21,22,23)
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n/an/a 660n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 in human microsomal preparation


J Med Chem 53: 2239-49 (2010)


Article DOI: 10.1021/jm901788j
BindingDB Entry DOI: 10.7270/Q23B608V
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50307943
PNG
(4-(4-tert-Butylbenzyl)-1-(7H-pyrrolo[2,3-d]pyrimid...)
Show SMILES CC(C)(C)c1ccc(CC2(N)CCN(CC2)c2ncnc3[nH]ccc23)cc1
Show InChI InChI=1S/C22H29N5/c1-21(2,3)17-6-4-16(5-7-17)14-22(23)9-12-27(13-10-22)20-18-8-11-24-19(18)25-15-26-20/h4-8,11,15H,9-10,12-14,23H2,1-3H3,(H,24,25,26)
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n/an/a 1.00E+3n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 in human microsomal preparation


J Med Chem 53: 2239-49 (2010)


Article DOI: 10.1021/jm901788j
BindingDB Entry DOI: 10.7270/Q23B608V
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase AKT2


(Homo sapiens (Human))
BDBM50307949
PNG
(4-(2-Chloro-4-fluorobenzyl)-1-(7H-pyrrolo[2,3-d]py...)
Show SMILES NC1(Cc2ccc(F)cc2Cl)CCN(CC1)c1ncnc2[nH]ccc12
Show InChI InChI=1S/C18H19ClFN5/c19-15-9-13(20)2-1-12(15)10-18(21)4-7-25(8-5-18)17-14-3-6-22-16(14)23-11-24-17/h1-3,6,9,11H,4-5,7-8,10,21H2,(H,22,23,24)
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n/an/a 90n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of PKBbeta by radiometric filter binding assay


J Med Chem 53: 2239-49 (2010)


Article DOI: 10.1021/jm901788j
BindingDB Entry DOI: 10.7270/Q23B608V
More data for this
Ligand-Target Pair
RAC-alpha serine/threonine-protein kinase AKT1


(Homo sapiens (Human))
BDBM50237622
PNG
(4-(4-Chlorobenzyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4...)
Show SMILES NC1(Cc2ccc(Cl)cc2)CCN(CC1)c1ncnc2[nH]ccc12
Show InChI InChI=1S/C18H20ClN5/c19-14-3-1-13(2-4-14)11-18(20)6-9-24(10-7-18)17-15-5-8-21-16(15)22-12-23-17/h1-5,8,12H,6-7,9-11,20H2,(H,21,22,23)
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n/an/a 0.660n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of PKB in human U87MG cells assessed as GSK3beta phosphorylation by ELISA


J Med Chem 53: 2239-49 (2010)


Article DOI: 10.1021/jm901788j
BindingDB Entry DOI: 10.7270/Q23B608V
More data for this
Ligand-Target Pair
RAC-alpha serine/threonine-protein kinase AKT1


(Homo sapiens (Human))
BDBM50237622
PNG
(4-(4-Chlorobenzyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4...)
Show SMILES NC1(Cc2ccc(Cl)cc2)CCN(CC1)c1ncnc2[nH]ccc12
Show InChI InChI=1S/C18H20ClN5/c19-14-3-1-13(2-4-14)11-18(20)6-9-24(10-7-18)17-15-5-8-21-16(15)22-12-23-17/h1-5,8,12H,6-7,9-11,20H2,(H,21,22,23)
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n/an/a 3n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of PKB in human PC3M cells assessed as GSK3beta phosphorylation by ELISA


J Med Chem 53: 2239-49 (2010)


Article DOI: 10.1021/jm901788j
BindingDB Entry DOI: 10.7270/Q23B608V
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase AKT2


(Homo sapiens (Human))
BDBM50237622
PNG
(4-(4-Chlorobenzyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4...)
Show SMILES NC1(Cc2ccc(Cl)cc2)CCN(CC1)c1ncnc2[nH]ccc12
Show InChI InChI=1S/C18H20ClN5/c19-14-3-1-13(2-4-14)11-18(20)6-9-24(10-7-18)17-15-5-8-21-16(15)22-12-23-17/h1-5,8,12H,6-7,9-11,20H2,(H,21,22,23)
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n/an/a 6n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of PKBbeta by radiometric filter binding assay


J Med Chem 53: 2239-49 (2010)


Article DOI: 10.1021/jm901788j
BindingDB Entry DOI: 10.7270/Q23B608V
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase AKT2


(Homo sapiens (Human))
BDBM50307961
PNG
(4-(Naphthalen-2-ylmethyl)-1-(7H-pyrrolo[2,3-d]pyri...)
Show SMILES NC1(Cc2ccc3ccccc3c2)CCN(CC1)c1ncnc2[nH]ccc12
Show InChI InChI=1S/C22H23N5/c23-22(14-16-5-6-17-3-1-2-4-18(17)13-16)8-11-27(12-9-22)21-19-7-10-24-20(19)25-15-26-21/h1-7,10,13,15H,8-9,11-12,14,23H2,(H,24,25,26)
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n/an/a 7n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of PKBbeta by radiometric filter binding assay


J Med Chem 53: 2239-49 (2010)


Article DOI: 10.1021/jm901788j
BindingDB Entry DOI: 10.7270/Q23B608V
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase AKT2


(Homo sapiens (Human))
BDBM50307970
PNG
(4-(2,5-Dichlorobenzyl)-1-(7H-pyrrolo[2,3-d]pyrimid...)
Show SMILES NC1(Cc2cc(Cl)ccc2Cl)CCN(CC1)c1ncnc2[nH]ccc12
Show InChI InChI=1S/C18H19Cl2N5/c19-13-1-2-15(20)12(9-13)10-18(21)4-7-25(8-5-18)17-14-3-6-22-16(14)23-11-24-17/h1-3,6,9,11H,4-5,7-8,10,21H2,(H,22,23,24)
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n/an/a 16n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of PKBbeta by radiometric filter binding assay


J Med Chem 53: 2239-49 (2010)


Article DOI: 10.1021/jm901788j
BindingDB Entry DOI: 10.7270/Q23B608V
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase AKT2


(Homo sapiens (Human))
BDBM50307971
PNG
(4-(3,4-Dichlorobenzyl)-1-(7H-pyrrolo[2,3-d]pyrimid...)
Show SMILES NC1(Cc2ccc(Cl)c(Cl)c2)CCN(CC1)c1ncnc2[nH]ccc12
Show InChI InChI=1S/C18H19Cl2N5/c19-14-2-1-12(9-15(14)20)10-18(21)4-7-25(8-5-18)17-13-3-6-22-16(13)23-11-24-17/h1-3,6,9,11H,4-5,7-8,10,21H2,(H,22,23,24)
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n/an/a 18n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of PKBbeta by radiometric filter binding assay


J Med Chem 53: 2239-49 (2010)


Article DOI: 10.1021/jm901788j
BindingDB Entry DOI: 10.7270/Q23B608V
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase AKT2


(Homo sapiens (Human))
BDBM50307973
PNG
(4-(2,6-Dichlorobenzyl)-1-(7H-pyrrolo[2,3-d]pyrimid...)
Show SMILES NC1(Cc2c(Cl)cccc2Cl)CCN(CC1)c1ncnc2[nH]ccc12
Show InChI InChI=1S/C18H19Cl2N5/c19-14-2-1-3-15(20)13(14)10-18(21)5-8-25(9-6-18)17-12-4-7-22-16(12)23-11-24-17/h1-4,7,11H,5-6,8-10,21H2,(H,22,23,24)
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n/an/a 20n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of PKBbeta by radiometric filter binding assay


J Med Chem 53: 2239-49 (2010)


Article DOI: 10.1021/jm901788j
BindingDB Entry DOI: 10.7270/Q23B608V
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase AKT2


(Homo sapiens (Human))
BDBM50307974
PNG
(4-(Naphthalen-1-ylmethyl)-1-(7H-pyrrolo[2,3-d]pyri...)
Show SMILES NC1(Cc2cccc3ccccc23)CCN(CC1)c1ncnc2[nH]ccc12
Show InChI InChI=1S/C22H23N5/c23-22(14-17-6-3-5-16-4-1-2-7-18(16)17)9-12-27(13-10-22)21-19-8-11-24-20(19)25-15-26-21/h1-8,11,15H,9-10,12-14,23H2,(H,24,25,26)
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n/an/a 25n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of PKBbeta by radiometric filter binding assay


J Med Chem 53: 2239-49 (2010)


Article DOI: 10.1021/jm901788j
BindingDB Entry DOI: 10.7270/Q23B608V
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase AKT2


(Homo sapiens (Human))
BDBM50307943
PNG
(4-(4-tert-Butylbenzyl)-1-(7H-pyrrolo[2,3-d]pyrimid...)
Show SMILES CC(C)(C)c1ccc(CC2(N)CCN(CC2)c2ncnc3[nH]ccc23)cc1
Show InChI InChI=1S/C22H29N5/c1-21(2,3)17-6-4-16(5-7-17)14-22(23)9-12-27(13-10-22)20-18-8-11-24-19(18)25-15-26-20/h4-8,11,15H,9-10,12-14,23H2,1-3H3,(H,24,25,26)
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n/an/a 27n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of PKBbeta by radiometric filter binding assay


J Med Chem 53: 2239-49 (2010)


Article DOI: 10.1021/jm901788j
BindingDB Entry DOI: 10.7270/Q23B608V
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase AKT2


(Homo sapiens (Human))
BDBM50307979
PNG
(4-(2,3-Dichlorobenzyl)-1-(7H-pyrrolo[2,3-d]pyrimid...)
Show SMILES NC1(Cc2cccc(Cl)c2Cl)CCN(CC1)c1ncnc2[nH]ccc12
Show InChI InChI=1S/C18H19Cl2N5/c19-14-3-1-2-12(15(14)20)10-18(21)5-8-25(9-6-18)17-13-4-7-22-16(13)23-11-24-17/h1-4,7,11H,5-6,8-10,21H2,(H,22,23,24)
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n/an/a 35n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of PKBbeta by radiometric filter binding assay


J Med Chem 53: 2239-49 (2010)


Article DOI: 10.1021/jm901788j
BindingDB Entry DOI: 10.7270/Q23B608V
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase AKT2


(Homo sapiens (Human))
BDBM50307981
PNG
(4-(2-Chlorobenzyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4...)
Show SMILES NC1(Cc2ccccc2Cl)CCN(CC1)c1ncnc2[nH]ccc12
Show InChI InChI=1S/C18H20ClN5/c19-15-4-2-1-3-13(15)11-18(20)6-9-24(10-7-18)17-14-5-8-21-16(14)22-12-23-17/h1-5,8,12H,6-7,9-11,20H2,(H,21,22,23)
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n/an/a 44n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of PKBbeta by radiometric filter binding assay


J Med Chem 53: 2239-49 (2010)


Article DOI: 10.1021/jm901788j
BindingDB Entry DOI: 10.7270/Q23B608V
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase AKT2


(Homo sapiens (Human))
BDBM50307982
PNG
(4-(3-Chlorobenzyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4...)
Show SMILES NC1(Cc2cccc(Cl)c2)CCN(CC1)c1ncnc2[nH]ccc12
Show InChI InChI=1S/C18H20ClN5/c19-14-3-1-2-13(10-14)11-18(20)5-8-24(9-6-18)17-15-4-7-21-16(15)22-12-23-17/h1-4,7,10,12H,5-6,8-9,11,20H2,(H,21,22,23)
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n/an/a 46n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of PKBbeta by radiometric filter binding assay


J Med Chem 53: 2239-49 (2010)


Article DOI: 10.1021/jm901788j
BindingDB Entry DOI: 10.7270/Q23B608V
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (Human))
BDBM50237622
PNG
(4-(4-Chlorobenzyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4...)
Show SMILES NC1(Cc2ccc(Cl)cc2)CCN(CC1)c1ncnc2[nH]ccc12
Show InChI InChI=1S/C18H20ClN5/c19-14-3-1-13(2-4-14)11-18(20)6-9-24(10-7-18)17-15-5-8-21-16(15)22-12-23-17/h1-5,8,12H,6-7,9-11,20H2,(H,21,22,23)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2 in human microsomal preparation


J Med Chem 53: 2239-49 (2010)


Article DOI: 10.1021/jm901788j
BindingDB Entry DOI: 10.7270/Q23B608V
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50237622
PNG
(4-(4-Chlorobenzyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4...)
Show SMILES NC1(Cc2ccc(Cl)cc2)CCN(CC1)c1ncnc2[nH]ccc12
Show InChI InChI=1S/C18H20ClN5/c19-14-3-1-13(2-4-14)11-18(20)6-9-24(10-7-18)17-15-5-8-21-16(15)22-12-23-17/h1-5,8,12H,6-7,9-11,20H2,(H,21,22,23)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 in human microsomal preparation


J Med Chem 53: 2239-49 (2010)


Article DOI: 10.1021/jm901788j
BindingDB Entry DOI: 10.7270/Q23B608V
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50237622
PNG
(4-(4-Chlorobenzyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4...)
Show SMILES NC1(Cc2ccc(Cl)cc2)CCN(CC1)c1ncnc2[nH]ccc12
Show InChI InChI=1S/C18H20ClN5/c19-14-3-1-13(2-4-14)11-18(20)6-9-24(10-7-18)17-15-5-8-21-16(15)22-12-23-17/h1-5,8,12H,6-7,9-11,20H2,(H,21,22,23)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 in human microsomal preparation


J Med Chem 53: 2239-49 (2010)


Article DOI: 10.1021/jm901788j
BindingDB Entry DOI: 10.7270/Q23B608V
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50237622
PNG
(4-(4-Chlorobenzyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4...)
Show SMILES NC1(Cc2ccc(Cl)cc2)CCN(CC1)c1ncnc2[nH]ccc12
Show InChI InChI=1S/C18H20ClN5/c19-14-3-1-13(2-4-14)11-18(20)6-9-24(10-7-18)17-15-5-8-21-16(15)22-12-23-17/h1-5,8,12H,6-7,9-11,20H2,(H,21,22,23)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19 in human microsomal preparation


J Med Chem 53: 2239-49 (2010)


Article DOI: 10.1021/jm901788j
BindingDB Entry DOI: 10.7270/Q23B608V
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50237622
PNG
(4-(4-Chlorobenzyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4...)
Show SMILES NC1(Cc2ccc(Cl)cc2)CCN(CC1)c1ncnc2[nH]ccc12
Show InChI InChI=1S/C18H20ClN5/c19-14-3-1-13(2-4-14)11-18(20)6-9-24(10-7-18)17-15-5-8-21-16(15)22-12-23-17/h1-5,8,12H,6-7,9-11,20H2,(H,21,22,23)
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n/an/a>5.00E+4n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19


J Med Chem 51: 2147-57 (2008)


Article DOI: 10.1021/jm701437d
BindingDB Entry DOI: 10.7270/Q2X63NV8
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50237622
PNG
(4-(4-Chlorobenzyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4...)
Show SMILES NC1(Cc2ccc(Cl)cc2)CCN(CC1)c1ncnc2[nH]ccc12
Show InChI InChI=1S/C18H20ClN5/c19-14-3-1-13(2-4-14)11-18(20)6-9-24(10-7-18)17-15-5-8-21-16(15)22-12-23-17/h1-5,8,12H,6-7,9-11,20H2,(H,21,22,23)
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n/an/a>5.00E+4n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4


J Med Chem 51: 2147-57 (2008)


Article DOI: 10.1021/jm701437d
BindingDB Entry DOI: 10.7270/Q2X63NV8
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50237622
PNG
(4-(4-Chlorobenzyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4...)
Show SMILES NC1(Cc2ccc(Cl)cc2)CCN(CC1)c1ncnc2[nH]ccc12
Show InChI InChI=1S/C18H20ClN5/c19-14-3-1-13(2-4-14)11-18(20)6-9-24(10-7-18)17-15-5-8-21-16(15)22-12-23-17/h1-5,8,12H,6-7,9-11,20H2,(H,21,22,23)
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n/an/a 1.00E+4n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9


J Med Chem 51: 2147-57 (2008)


Article DOI: 10.1021/jm701437d
BindingDB Entry DOI: 10.7270/Q2X63NV8
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50237622
PNG
(4-(4-Chlorobenzyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4...)
Show SMILES NC1(Cc2ccc(Cl)cc2)CCN(CC1)c1ncnc2[nH]ccc12
Show InChI InChI=1S/C18H20ClN5/c19-14-3-1-13(2-4-14)11-18(20)6-9-24(10-7-18)17-15-5-8-21-16(15)22-12-23-17/h1-5,8,12H,6-7,9-11,20H2,(H,21,22,23)
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n/an/a 1.00E+3n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6


J Med Chem 51: 2147-57 (2008)


Article DOI: 10.1021/jm701437d
BindingDB Entry DOI: 10.7270/Q2X63NV8
More data for this
Ligand-Target Pair
Ribosomal protein S6 kinase (P70S6K)


(Homo sapiens (Human))
BDBM50237622
PNG
(4-(4-Chlorobenzyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4...)
Show SMILES NC1(Cc2ccc(Cl)cc2)CCN(CC1)c1ncnc2[nH]ccc12
Show InChI InChI=1S/C18H20ClN5/c19-14-3-1-13(2-4-14)11-18(20)6-9-24(10-7-18)17-15-5-8-21-16(15)22-12-23-17/h1-5,8,12H,6-7,9-11,20H2,(H,21,22,23)
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n/an/a 120n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of p70S6K by radiometric filter binding assay


J Med Chem 51: 2147-57 (2008)


Article DOI: 10.1021/jm701437d
BindingDB Entry DOI: 10.7270/Q2X63NV8
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50376067
PNG
(CHEMBL260000)
Show SMILES NCC1(Cc2ccc(Cl)cc2)CCN(CC1)c1ncnc2[nH]ccc12
Show InChI InChI=1S/C19H22ClN5/c20-15-3-1-14(2-4-15)11-19(12-21)6-9-25(10-7-19)18-16-5-8-22-17(16)23-13-24-18/h1-5,8,13H,6-7,9-12,21H2,(H,22,23,24)
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n/an/a 450n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of GSK3-beta in human PC3M cells by ELISA


J Med Chem 51: 2147-57 (2008)


Article DOI: 10.1021/jm701437d
BindingDB Entry DOI: 10.7270/Q2X63NV8
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50376069
PNG
(CHEMBL405384)
Show SMILES NC(C1CCN(CC1)c1ncnc2[nH]ccc12)c1ccc(Cl)cc1
Show InChI InChI=1S/C18H20ClN5/c19-14-3-1-12(2-4-14)16(20)13-6-9-24(10-7-13)18-15-5-8-21-17(15)22-11-23-18/h1-5,8,11,13,16H,6-7,9-10,20H2,(H,21,22,23)
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n/an/a 590n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of GSK3-beta in human PC3M cells by ELISA


J Med Chem 51: 2147-57 (2008)


Article DOI: 10.1021/jm701437d
BindingDB Entry DOI: 10.7270/Q2X63NV8
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50237622
PNG
(4-(4-Chlorobenzyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4...)
Show SMILES NC1(Cc2ccc(Cl)cc2)CCN(CC1)c1ncnc2[nH]ccc12
Show InChI InChI=1S/C18H20ClN5/c19-14-3-1-13(2-4-14)11-18(20)6-9-24(10-7-18)17-15-5-8-21-16(15)22-12-23-17/h1-5,8,12H,6-7,9-11,20H2,(H,21,22,23)
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n/an/a 660n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of GSK3-beta in human PC3M cells by ELISA


J Med Chem 51: 2147-57 (2008)


Article DOI: 10.1021/jm701437d
BindingDB Entry DOI: 10.7270/Q2X63NV8
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase AKT2


(Homo sapiens (Human))
BDBM50237622
PNG
(4-(4-Chlorobenzyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4...)
Show SMILES NC1(Cc2ccc(Cl)cc2)CCN(CC1)c1ncnc2[nH]ccc12
Show InChI InChI=1S/C18H20ClN5/c19-14-3-1-13(2-4-14)11-18(20)6-9-24(10-7-18)17-15-5-8-21-16(15)22-12-23-17/h1-5,8,12H,6-7,9-11,20H2,(H,21,22,23)
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n/an/a 6n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of PKBbeta recombinant by radiometric filter binding assay


J Med Chem 51: 2147-57 (2008)


Article DOI: 10.1021/jm701437d
BindingDB Entry DOI: 10.7270/Q2X63NV8
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase AKT2


(Homo sapiens (Human))
BDBM50376067
PNG
(CHEMBL260000)
Show SMILES NCC1(Cc2ccc(Cl)cc2)CCN(CC1)c1ncnc2[nH]ccc12
Show InChI InChI=1S/C19H22ClN5/c20-15-3-1-14(2-4-15)11-19(12-21)6-9-25(10-7-19)18-16-5-8-22-17(16)23-13-24-18/h1-5,8,13H,6-7,9-12,21H2,(H,22,23,24)
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n/an/a 5n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of PKBbeta recombinant by radiometric filter binding assay


J Med Chem 51: 2147-57 (2008)


Article DOI: 10.1021/jm701437d
BindingDB Entry DOI: 10.7270/Q2X63NV8
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase AKT2


(Homo sapiens (Human))
BDBM50376069
PNG
(CHEMBL405384)
Show SMILES NC(C1CCN(CC1)c1ncnc2[nH]ccc12)c1ccc(Cl)cc1
Show InChI InChI=1S/C18H20ClN5/c19-14-3-1-12(2-4-14)16(20)13-6-9-24(10-7-13)18-15-5-8-21-17(15)22-11-23-18/h1-5,8,11,13,16H,6-7,9-10,20H2,(H,21,22,23)
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n/an/a 25n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of PKBbeta recombinant by radiometric filter binding assay


J Med Chem 51: 2147-57 (2008)


Article DOI: 10.1021/jm701437d
BindingDB Entry DOI: 10.7270/Q2X63NV8
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (Human))
BDBM50237622
PNG
(4-(4-Chlorobenzyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4...)
Show SMILES NC1(Cc2ccc(Cl)cc2)CCN(CC1)c1ncnc2[nH]ccc12
Show InChI InChI=1S/C18H20ClN5/c19-14-3-1-13(2-4-14)11-18(20)6-9-24(10-7-18)17-15-5-8-21-16(15)22-12-23-17/h1-5,8,12H,6-7,9-11,20H2,(H,21,22,23)
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Reactome pathway
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n/an/a>5.00E+4n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2


J Med Chem 51: 2147-57 (2008)


Article DOI: 10.1021/jm701437d
BindingDB Entry DOI: 10.7270/Q2X63NV8
More data for this
Ligand-Target Pair
Rho-associated protein kinase 2


(Homo sapiens (Human))
BDBM50307981
PNG
(4-(2-Chlorobenzyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4...)
Show SMILES NC1(Cc2ccccc2Cl)CCN(CC1)c1ncnc2[nH]ccc12
Show InChI InChI=1S/C18H20ClN5/c19-15-4-2-1-3-13(15)11-18(20)6-9-24(10-7-18)17-14-5-8-21-16(14)22-12-23-17/h1-5,8,12H,6-7,9-11,20H2,(H,21,22,23)
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US Patent
n/an/a>1.00E+3n/an/an/an/a7.525



Astex Therapeutics Limited; The Institute of Cancer Research: Royal Cancer Hospital; Cancer Research Technology Limited

US Patent


Assay Description
In a final reaction volume of 25 ul, ROCK-II (h) (5-10 mU) is incubated with 50 mM Tris pH 7.5, 0.1 mM EGTA, 30 uM KEAKEKRQEQIAKRRRLSSLRASTSKSGGSQK (...


US Patent US8796293 (2014)


BindingDB Entry DOI: 10.7270/Q21C1VJM
More data for this
Ligand-Target Pair