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Compile Data Set for Download or QSAR

Found 12 hits of ic50 for monomerid = 50307942   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Serine/threonine-protein kinase AKT2


(Homo sapiens (Human))
BDBM50307942
PNG
(4-Amino-N-(4-chlorobenzyl)-1-(7H-pyrrolo[2,3-d]pyr...)
Show SMILES NC1(CCN(CC1)c1ncnc2[nH]ccc12)C(=O)NCc1ccc(Cl)cc1
Show InChI InChI=1S/C19H21ClN6O/c20-14-3-1-13(2-4-14)11-23-18(27)19(21)6-9-26(10-7-19)17-15-5-8-22-16(15)24-12-25-17/h1-5,8,12H,6-7,9-11,21H2,(H,23,27)(H,22,24,25)
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n/an/a 2.20n/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
3D
3D Structure (crystal)
RAC-alpha serine/threonine-protein kinase AKT1


(Homo sapiens (Human))
BDBM50307942
PNG
(4-Amino-N-(4-chlorobenzyl)-1-(7H-pyrrolo[2,3-d]pyr...)
Show SMILES NC1(CCN(CC1)c1ncnc2[nH]ccc12)C(=O)NCc1ccc(Cl)cc1
Show InChI InChI=1S/C19H21ClN6O/c20-14-3-1-13(2-4-14)11-23-18(27)19(21)6-9-26(10-7-19)17-15-5-8-22-16(15)24-12-25-17/h1-5,8,12H,6-7,9-11,21H2,(H,23,27)(H,22,24,25)
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n/an/a 13n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of recombinant Akt1 (unknown origin) using 5-FAM-labeled peptide as substrate after 1 hr by caliper off-chip incubation mobility shift ass...


J Med Chem 56: 2059-73 (2013)


Article DOI: 10.1021/jm301762v
BindingDB Entry DOI: 10.7270/Q2QR4ZFN
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase AKT


(Homo sapiens (Human))
BDBM50307942
PNG
(4-Amino-N-(4-chlorobenzyl)-1-(7H-pyrrolo[2,3-d]pyr...)
Show SMILES NC1(CCN(CC1)c1ncnc2[nH]ccc12)C(=O)NCc1ccc(Cl)cc1
Show InChI InChI=1S/C19H21ClN6O/c20-14-3-1-13(2-4-14)11-23-18(27)19(21)6-9-26(10-7-19)17-15-5-8-22-16(15)24-12-25-17/h1-5,8,12H,6-7,9-11,21H2,(H,23,27)(H,22,24,25)
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n/an/a 57n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of recombinant Akt3 (unknown origin) using 5-FAM-labeled peptide as substrate after 1 hr by caliper off-chip incubation mobility shift ass...


J Med Chem 56: 2059-73 (2013)


Article DOI: 10.1021/jm301762v
BindingDB Entry DOI: 10.7270/Q2QR4ZFN
More data for this
Ligand-Target Pair
Rho-associated protein kinase 2


(Homo sapiens (Human))
BDBM50307942
PNG
(4-Amino-N-(4-chlorobenzyl)-1-(7H-pyrrolo[2,3-d]pyr...)
Show SMILES NC1(CCN(CC1)c1ncnc2[nH]ccc12)C(=O)NCc1ccc(Cl)cc1
Show InChI InChI=1S/C19H21ClN6O/c20-14-3-1-13(2-4-14)11-23-18(27)19(21)6-9-26(10-7-19)17-15-5-8-22-16(15)24-12-25-17/h1-5,8,12H,6-7,9-11,21H2,(H,23,27)(H,22,24,25)
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n/an/a 66n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of recombinant ROCK2 (unknown origin) using 5-FAM-labeled peptide as substrate after 1 hr by caliper off-chip incubation mobility shift as...


J Med Chem 56: 2059-73 (2013)


Article DOI: 10.1021/jm301762v
BindingDB Entry DOI: 10.7270/Q2QR4ZFN
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase AKT2


(Homo sapiens (Human))
BDBM50307942
PNG
(4-Amino-N-(4-chlorobenzyl)-1-(7H-pyrrolo[2,3-d]pyr...)
Show SMILES NC1(CCN(CC1)c1ncnc2[nH]ccc12)C(=O)NCc1ccc(Cl)cc1
Show InChI InChI=1S/C19H21ClN6O/c20-14-3-1-13(2-4-14)11-23-18(27)19(21)6-9-26(10-7-19)17-15-5-8-22-16(15)24-12-25-17/h1-5,8,12H,6-7,9-11,21H2,(H,23,27)(H,22,24,25)
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n/an/a 66n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of recombinant Akt2 (unknown origin) using 5-FAM-labeled peptide as substrate after 1 hr by caliper off-chip incubation mobility shift ass...


J Med Chem 56: 2059-73 (2013)


Article DOI: 10.1021/jm301762v
BindingDB Entry DOI: 10.7270/Q2QR4ZFN
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Rho-associated protein kinase 2


(Homo sapiens (Human))
BDBM50307942
PNG
(4-Amino-N-(4-chlorobenzyl)-1-(7H-pyrrolo[2,3-d]pyr...)
Show SMILES NC1(CCN(CC1)c1ncnc2[nH]ccc12)C(=O)NCc1ccc(Cl)cc1
Show InChI InChI=1S/C19H21ClN6O/c20-14-3-1-13(2-4-14)11-23-18(27)19(21)6-9-26(10-7-19)17-15-5-8-22-16(15)24-12-25-17/h1-5,8,12H,6-7,9-11,21H2,(H,23,27)(H,22,24,25)
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US Patent
n/an/a 143n/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 2C9


(Homo sapiens (Human))
BDBM50307942
PNG
(4-Amino-N-(4-chlorobenzyl)-1-(7H-pyrrolo[2,3-d]pyr...)
Show SMILES NC1(CCN(CC1)c1ncnc2[nH]ccc12)C(=O)NCc1ccc(Cl)cc1
Show InChI InChI=1S/C19H21ClN6O/c20-14-3-1-13(2-4-14)11-23-18(27)19(21)6-9-26(10-7-19)17-15-5-8-22-16(15)24-12-25-17/h1-5,8,12H,6-7,9-11,21H2,(H,23,27)(H,22,24,25)
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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
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50307942
PNG
(4-Amino-N-(4-chlorobenzyl)-1-(7H-pyrrolo[2,3-d]pyr...)
Show SMILES NC1(CCN(CC1)c1ncnc2[nH]ccc12)C(=O)NCc1ccc(Cl)cc1
Show InChI InChI=1S/C19H21ClN6O/c20-14-3-1-13(2-4-14)11-23-18(27)19(21)6-9-26(10-7-19)17-15-5-8-22-16(15)24-12-25-17/h1-5,8,12H,6-7,9-11,21H2,(H,23,27)(H,22,24,25)
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n/an/a 5.24E+3n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human ERG expressed in CHO cells by ionworks assay


J Med Chem 56: 2059-73 (2013)


Article DOI: 10.1021/jm301762v
BindingDB Entry DOI: 10.7270/Q2QR4ZFN
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50307942
PNG
(4-Amino-N-(4-chlorobenzyl)-1-(7H-pyrrolo[2,3-d]pyr...)
Show SMILES NC1(CCN(CC1)c1ncnc2[nH]ccc12)C(=O)NCc1ccc(Cl)cc1
Show InChI InChI=1S/C19H21ClN6O/c20-14-3-1-13(2-4-14)11-23-18(27)19(21)6-9-26(10-7-19)17-15-5-8-22-16(15)24-12-25-17/h1-5,8,12H,6-7,9-11,21H2,(H,23,27)(H,22,24,25)
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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 2D6 (2D6)


(Homo sapiens (Human))
BDBM50307942
PNG
(4-Amino-N-(4-chlorobenzyl)-1-(7H-pyrrolo[2,3-d]pyr...)
Show SMILES NC1(CCN(CC1)c1ncnc2[nH]ccc12)C(=O)NCc1ccc(Cl)cc1
Show InChI InChI=1S/C19H21ClN6O/c20-14-3-1-13(2-4-14)11-23-18(27)19(21)6-9-26(10-7-19)17-15-5-8-22-16(15)24-12-25-17/h1-5,8,12H,6-7,9-11,21H2,(H,23,27)(H,22,24,25)
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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 1A


(Homo sapiens (Human))
BDBM50307942
PNG
(4-Amino-N-(4-chlorobenzyl)-1-(7H-pyrrolo[2,3-d]pyr...)
Show SMILES NC1(CCN(CC1)c1ncnc2[nH]ccc12)C(=O)NCc1ccc(Cl)cc1
Show InChI InChI=1S/C19H21ClN6O/c20-14-3-1-13(2-4-14)11-23-18(27)19(21)6-9-26(10-7-19)17-15-5-8-22-16(15)24-12-25-17/h1-5,8,12H,6-7,9-11,21H2,(H,23,27)(H,22,24,25)
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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 2C19


(Homo sapiens (Human))
BDBM50307942
PNG
(4-Amino-N-(4-chlorobenzyl)-1-(7H-pyrrolo[2,3-d]pyr...)
Show SMILES NC1(CCN(CC1)c1ncnc2[nH]ccc12)C(=O)NCc1ccc(Cl)cc1
Show InChI InChI=1S/C19H21ClN6O/c20-14-3-1-13(2-4-14)11-23-18(27)19(21)6-9-26(10-7-19)17-15-5-8-22-16(15)24-12-25-17/h1-5,8,12H,6-7,9-11,21H2,(H,23,27)(H,22,24,25)
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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