new BindingDB logo
myBDB logout
Compile Data Set for Download or QSAR

Found 242 hits with Last Name = 'francis' and Initial = 'l'   
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
Heat Shock 70kDa Protein 1


(Homo sapiens (Human))
BDBM82124
PNG
(adenosine-derived inhibitor (Grp78), 1)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)([O-])=O)[C@@H](O)[C@H]1O |r|
Show InChI InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/p-1/t4-,6-,7-,10-/m1/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
Purchase

KEGG
PC cid
PC sid
UniChem
Article
PubMed
110 -39.7n/an/an/an/an/a7.425



Vernalis (R&D) Ltd.



Assay Description
The assay was based on the fluorescence polarization of the unbound small binding partner will be low, and its binding to a larger binding partner wi...


J Med Chem 54: 4034-41 (2011)


Article DOI: 10.1021/jm101625x
BindingDB Entry DOI: 10.7270/Q2R49P83
More data for this
Ligand-Target Pair
Heat Shock 70kDa Protein 1


(Homo sapiens (Human))
BDBM32378
PNG
(adenosine-derived inhibitor (Grp78), 13 | adenosin...)
Show SMILES Nc1ncnc2n([C@@H]3O[C@H](COCc4ccc(cc4)C#N)[C@@H](O)[C@H]3O)c(NCc3ccc(Cl)c(Cl)c3)nc12 |r|
Show InChI InChI=1S/C25H23Cl2N7O4/c26-16-6-5-15(7-17(16)27)9-30-25-33-19-22(29)31-12-32-23(19)34(25)24-21(36)20(35)18(38-24)11-37-10-14-3-1-13(8-28)2-4-14/h1-7,12,18,20-21,24,35-36H,9-11H2,(H,30,33)(H2,29,31,32)/t18-,20-,21-,24-/m1/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
Purchase

MMDB
PC cid
PC sid
PDB
UniChem
MMDB
PDB
Article
PubMed
120 -39.5n/an/an/an/an/a7.425



Vernalis (R&D) Ltd.



Assay Description
The assay was based on the fluorescence polarization of the unbound small binding partner will be low, and its binding to a larger binding partner wi...


J Med Chem 54: 4034-41 (2011)


Article DOI: 10.1021/jm101625x
BindingDB Entry DOI: 10.7270/Q2R49P83
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Heat Shock 70kDa Protein 1


(Homo sapiens (Human))
BDBM32381
PNG
(adenosine-derived inhibitor (Grp78), 14 | adenosin...)
Show SMILES Nc1ncnc2n([C@@H]3O[C@H](COCc4ccc(cc4)C#N)[C@@H](O)[C@H]3O)c(NCc3ccc4ncccc4c3)nc12 |r|
Show InChI InChI=1S/C28H26N8O4/c29-11-16-3-5-17(6-4-16)13-39-14-21-23(37)24(38)27(40-21)36-26-22(25(30)33-15-34-26)35-28(36)32-12-18-7-8-20-19(10-18)2-1-9-31-20/h1-10,15,21,23-24,27,37-38H,12-14H2,(H,32,35)(H2,30,33,34)/t21-,23-,24-,27-/m1/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
MMDB
PC cid
PC sid
PDB
UniChem
MMDB
PDB
Article
PubMed
310 -37.1n/an/an/an/an/a7.425



Vernalis (R&D) Ltd.



Assay Description
The assay was based on the fluorescence polarization of the unbound small binding partner will be low, and its binding to a larger binding partner wi...


J Med Chem 54: 4034-41 (2011)


Article DOI: 10.1021/jm101625x
BindingDB Entry DOI: 10.7270/Q2R49P83
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Heat Shock 70kDa Protein 1


(Homo sapiens (Human))
BDBM82127
PNG
((2R,3R,4S,5R)-2-(6-Amino-8-methylaminopurin-9-yl)-...)
Show SMILES CNc1nc2c(N)ncnc2n1[C@@H]1O[C@H](COCc2cccnc2)[C@@H](O)[C@H]1O |r|
Show InChI InChI=1S/C17H21N7O4/c1-19-17-23-11-14(18)21-8-22-15(11)24(17)16-13(26)12(25)10(28-16)7-27-6-9-3-2-4-20-5-9/h2-5,8,10,12-13,16,25-26H,6-7H2,1H3,(H,19,23)(H2,18,21,22)/t10-,12-,13-,16-/m1/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
450 -36.2n/an/an/an/an/a7.425



Vernalis (R&D) Ltd.



Assay Description
The assay was based on the fluorescence polarization of the unbound small binding partner will be low, and its binding to a larger binding partner wi...


J Med Chem 54: 4034-41 (2011)


Article DOI: 10.1021/jm101625x
BindingDB Entry DOI: 10.7270/Q2R49P83
More data for this
Ligand-Target Pair
Heat Shock 70kDa Protein 1


(Homo sapiens (Human))
BDBM32377
PNG
(adenosine-derived inhibitor (Grp78), 12 | adenosin...)
Show SMILES Nc1ncnc2n([C@@H]3O[C@H](COCc4ccccc4)[C@@H](O)[C@H]3O)c(NCc3ccc(Cl)c(Cl)c3)nc12 |r|
Show InChI InChI=1S/C24H24Cl2N6O4/c25-15-7-6-14(8-16(15)26)9-28-24-31-18-21(27)29-12-30-22(18)32(24)23-20(34)19(33)17(36-23)11-35-10-13-4-2-1-3-5-13/h1-8,12,17,19-20,23,33-34H,9-11H2,(H,28,31)(H2,27,29,30)/t17-,19-,20-,23-/m1/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
1.05E+3 -34.1n/an/an/an/an/a7.425



Vernalis (R&D) Ltd.



Assay Description
The assay was based on the fluorescence polarization of the unbound small binding partner will be low, and its binding to a larger binding partner wi...


J Med Chem 54: 4034-41 (2011)


Article DOI: 10.1021/jm101625x
BindingDB Entry DOI: 10.7270/Q2R49P83
More data for this
Ligand-Target Pair
Heat Shock 70kDa Protein 1


(Homo sapiens (Human))
BDBM82125
PNG
((2R,3R,4S,5R)-2-(6-Amino-8-methylaminopurin-9-yl)-...)
Show SMILES CNc1nc2c(N)ncnc2n1[C@@H]1O[C@H](COCc2ccccc2)[C@@H](O)[C@H]1O |r|
Show InChI InChI=1S/C18H22N6O4/c1-20-18-23-12-15(19)21-9-22-16(12)24(18)17-14(26)13(25)11(28-17)8-27-7-10-5-3-2-4-6-10/h2-6,9,11,13-14,17,25-26H,7-8H2,1H3,(H,20,23)(H2,19,21,22)/t11-,13-,14-,17-/m1/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
1.10E+3 -34.0n/an/an/an/an/a7.425



Vernalis (R&D) Ltd.



Assay Description
The assay was based on the fluorescence polarization of the unbound small binding partner will be low, and its binding to a larger binding partner wi...


J Med Chem 54: 4034-41 (2011)


Article DOI: 10.1021/jm101625x
BindingDB Entry DOI: 10.7270/Q2R49P83
More data for this
Ligand-Target Pair
Heat Shock 70kDa Protein 1


(Homo sapiens (Human))
BDBM32375
PNG
(adenosine-derived inhibitor (Grp78), 9 | adenosine...)
Show SMILES Nc1ncnc2n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c(NCc3ccc4ncccc4c3)nc12 |r|
Show InChI InChI=1S/C20H21N7O4/c21-17-14-18(25-9-24-17)27(19-16(30)15(29)13(8-28)31-19)20(26-14)23-7-10-3-4-12-11(6-10)2-1-5-22-12/h1-6,9,13,15-16,19,28-30H,7-8H2,(H,23,26)(H2,21,24,25)/t13-,15-,16-,19-/m1/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
PDB
UniChem
PDB
Article
PubMed
1.29E+3 -33.6n/an/an/an/an/a7.425



Vernalis (R&D) Ltd.



Assay Description
The assay was based on the fluorescence polarization of the unbound small binding partner will be low, and its binding to a larger binding partner wi...


J Med Chem 54: 4034-41 (2011)


Article DOI: 10.1021/jm101625x
BindingDB Entry DOI: 10.7270/Q2R49P83
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Heat Shock 70kDa Protein 1


(Homo sapiens (Human))
BDBM32376
PNG
(adenosine-derived inhibitor (Grp78), 11 | adenosin...)
Show SMILES COC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1c(NCc2ccc(Cl)c(Cl)c2)nc2c(N)ncnc12 |r|
Show InChI InChI=1S/C18H20Cl2N6O4/c1-29-6-11-13(27)14(28)17(30-11)26-16-12(15(21)23-7-24-16)25-18(26)22-5-8-2-3-9(19)10(20)4-8/h2-4,7,11,13-14,17,27-28H,5-6H2,1H3,(H,22,25)(H2,21,23,24)/t11-,13-,14-,17-/m1/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
1.44E+3 -33.3n/an/an/an/an/a7.425



Vernalis (R&D) Ltd.



Assay Description
The assay was based on the fluorescence polarization of the unbound small binding partner will be low, and its binding to a larger binding partner wi...


J Med Chem 54: 4034-41 (2011)


Article DOI: 10.1021/jm101625x
BindingDB Entry DOI: 10.7270/Q2R49P83
More data for this
Ligand-Target Pair
Heat Shock 70kDa Protein 1


(Homo sapiens (Human))
BDBM82128
PNG
(2-[(2R,3S,4R,5R)-5-(6-Amino-8-methylaminopurin-9-y...)
Show SMILES CNc1nc2c(N)ncnc2n1[C@@H]1O[C@H](COCC(N)=O)[C@@H](O)[C@H]1O |r|
Show InChI InChI=1S/C13H19N7O5/c1-16-13-19-7-10(15)17-4-18-11(7)20(13)12-9(23)8(22)5(25-12)2-24-3-6(14)21/h4-5,8-9,12,22-23H,2-3H2,1H3,(H2,14,21)(H,16,19)(H2,15,17,18)/t5-,8-,9-,12-/m1/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
MMDB
PC cid
PC sid
PDB
UniChem
MMDB
PDB
Article
PubMed
1.85E+3 -32.7n/an/an/an/an/a7.425



Vernalis (R&D) Ltd.



Assay Description
The assay was based on the fluorescence polarization of the unbound small binding partner will be low, and its binding to a larger binding partner wi...


J Med Chem 54: 4034-41 (2011)


Article DOI: 10.1021/jm101625x
BindingDB Entry DOI: 10.7270/Q2R49P83
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Heat Shock 70kDa Protein 1


(Homo sapiens (Human))
BDBM82126
PNG
((2R,3R,4S,5R)-2-(6-Amino-8-methylaminopurin-9-yl)-...)
Show SMILES CNc1nc2c(N)ncnc2n1[C@@H]1O[C@H](COCC2CCCCC2)[C@@H](O)[C@H]1O |r|
Show InChI InChI=1S/C18H28N6O4/c1-20-18-23-12-15(19)21-9-22-16(12)24(18)17-14(26)13(25)11(28-17)8-27-7-10-5-3-2-4-6-10/h9-11,13-14,17,25-26H,2-8H2,1H3,(H,20,23)(H2,19,21,22)/t11-,13-,14-,17-/m1/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
4.07E+3 -30.8n/an/an/an/an/a7.425



Vernalis (R&D) Ltd.



Assay Description
The assay was based on the fluorescence polarization of the unbound small binding partner will be low, and its binding to a larger binding partner wi...


J Med Chem 54: 4034-41 (2011)


Article DOI: 10.1021/jm101625x
BindingDB Entry DOI: 10.7270/Q2R49P83
More data for this
Ligand-Target Pair
Heat Shock 70kDa Protein 1


(Homo sapiens (Human))
BDBM32373
PNG
(adenosine-derived inhibitor (Grp78), 8 | adenosine...)
Show SMILES Nc1ncnc2n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c(NCc3ccc(Cl)c(Cl)c3)nc12 |r|
Show InChI InChI=1S/C17H18Cl2N6O4/c18-8-2-1-7(3-9(8)19)4-21-17-24-11-14(20)22-6-23-15(11)25(17)16-13(28)12(27)10(5-26)29-16/h1-3,6,10,12-13,16,26-28H,4-5H2,(H,21,24)(H2,20,22,23)/t10-,12-,13-,16-/m1/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
DrugBank
MMDB
PC cid
PC sid
PDB
UniChem
MMDB
PDB
Article
PubMed
4.31E+3 -30.6n/an/an/an/an/a7.425



Vernalis (R&D) Ltd.



Assay Description
The assay was based on the fluorescence polarization of the unbound small binding partner will be low, and its binding to a larger binding partner wi...


J Med Chem 54: 4034-41 (2011)


Article DOI: 10.1021/jm101625x
BindingDB Entry DOI: 10.7270/Q2R49P83
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Heat Shock 70kDa Protein 1


(Homo sapiens (Human))
BDBM82129
PNG
((2R,3R,4S,5R)-2-{6-Amino-8-[(quinolin-2-ylmethyl)a...)
Show SMILES Nc1ncnc2n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c(NCc3ccc4ccccc4n3)nc12 |r|
Show InChI InChI=1S/C20H21N7O4/c21-17-14-18(24-9-23-17)27(19-16(30)15(29)13(8-28)31-19)20(26-14)22-7-11-6-5-10-3-1-2-4-12(10)25-11/h1-6,9,13,15-16,19,28-30H,7-8H2,(H,22,26)(H2,21,23,24)/t13-,15-,16-,19-/m1/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
MMDB
PC cid
PC sid
PDB
UniChem
MMDB
PDB
Article
PubMed
4.32E+3 -30.6n/an/an/an/an/a7.425



Vernalis (R&D) Ltd.



Assay Description
The assay was based on the fluorescence polarization of the unbound small binding partner will be low, and its binding to a larger binding partner wi...


J Med Chem 54: 4034-41 (2011)


Article DOI: 10.1021/jm101625x
BindingDB Entry DOI: 10.7270/Q2R49P83
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Heat Shock 70kDa Protein 1


(Homo sapiens (Human))
BDBM32370
PNG
(adenosine-derived inhibitor (Grp78), 2 | adenosine...)
Show SMILES Nc1nc2c(N)ncnc2n1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O |r|
Show InChI InChI=1S/C10H14N6O4/c11-7-4-8(14-2-13-7)16(10(12)15-4)9-6(19)5(18)3(1-17)20-9/h2-3,5-6,9,17-19H,1H2,(H2,12,15)(H2,11,13,14)/t3-,5-,6-,9-/m1/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
Purchase

MMDB
PC cid
PC sid
PDB
UniChem

Patents

MMDB
PDB
Article
PubMed
4.46E+3 -30.5n/an/an/an/an/a7.425



Vernalis (R&D) Ltd.



Assay Description
The assay was based on the fluorescence polarization of the unbound small binding partner will be low, and its binding to a larger binding partner wi...


J Med Chem 54: 4034-41 (2011)


Article DOI: 10.1021/jm101625x
BindingDB Entry DOI: 10.7270/Q2R49P83
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Heat Shock 70kDa Protein 1


(Homo sapiens (Human))
BDBM32371
PNG
(adenosine-derived inhibitor (Grp78), 3 | adenosine...)
Show SMILES CNc1nc2c(N)ncnc2n1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O |r|
Show InChI InChI=1S/C11H16N6O4/c1-13-11-16-5-8(12)14-3-15-9(5)17(11)10-7(20)6(19)4(2-18)21-10/h3-4,6-7,10,18-20H,2H2,1H3,(H,13,16)(H2,12,14,15)/t4-,6-,7-,10-/m1/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Patents

Article
PubMed
8.30E+3 -29.0n/an/an/an/an/a7.425



Vernalis (R&D) Ltd.



Assay Description
The assay was based on the fluorescence polarization of the unbound small binding partner will be low, and its binding to a larger binding partner wi...


J Med Chem 54: 4034-41 (2011)


Article DOI: 10.1021/jm101625x
BindingDB Entry DOI: 10.7270/Q2R49P83
More data for this
Ligand-Target Pair
Ribosomal protein S6 kinase alpha 5


(Homo sapiens (Human))
BDBM24996
PNG
(4-{1-ethyl-7-[(piperidin-4-ylamino)methyl]-1H-imid...)
Show SMILES CCn1c(nc2cncc(CNC3CCNCC3)c12)-c1nonc1N
Show InChI InChI=1S/C16H22N8O/c1-2-24-14-10(8-20-11-3-5-18-6-4-11)7-19-9-12(14)21-16(24)13-15(17)23-25-22-13/h7,9,11,18,20H,2-6,8H2,1H3,(H2,17,23)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
n/an/a 0.5n/an/an/an/an/an/a



GlaxoSmithKline Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory concentration against MSK-1


Bioorg Med Chem Lett 15: 3407-11 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.020
BindingDB Entry DOI: 10.7270/Q2S75FVN
More data for this
Ligand-Target Pair
Ribosomal protein S6 kinase alpha 5


(Homo sapiens (Human))
BDBM50168854
PNG
(4-(1-Ethyl-7-piperazin-1-ylmethyl-1H-imidazo[4,5-c...)
Show SMILES CCn1c(nc2cncc(CN3CCNCC3)c12)-c1nonc1N
Show InChI InChI=1S/C15H20N8O/c1-2-23-13-10(9-22-5-3-17-4-6-22)7-18-8-11(13)19-15(23)12-14(16)21-24-20-12/h7-8,17H,2-6,9H2,1H3,(H2,16,21)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1.40n/an/an/an/an/an/a



GlaxoSmithKline Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory concentration against MSK-1


Bioorg Med Chem Lett 15: 3407-11 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.020
BindingDB Entry DOI: 10.7270/Q2S75FVN
More data for this
Ligand-Target Pair
Ribosomal protein S6 kinase alpha 5


(Homo sapiens (Human))
BDBM50168577
PNG
(4-(1-Cyclopropyl-1H-imidazo[4,5-c]pyridin-2-yl)-fu...)
Show SMILES Nc1nonc1-c1nc2cnccc2n1C1CC1
Show InChI InChI=1S/C11H10N6O/c12-10-9(15-18-16-10)11-14-7-5-13-4-3-8(7)17(11)6-1-2-6/h3-6H,1-2H2,(H2,12,16)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
n/an/a 1.5n/an/an/an/an/an/a



GlaxoSmithKline Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory concentration against MSK-1


Bioorg Med Chem Lett 15: 3407-11 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.020
BindingDB Entry DOI: 10.7270/Q2S75FVN
More data for this
Ligand-Target Pair
Ribosomal protein S6 kinase alpha 5


(Homo sapiens (Human))
BDBM50168858
PNG
((R,S)-4-(1-Piperidin-3-yl-1H-imidazo[4,5-c]pyridin...)
Show SMILES Nc1nonc1-c1nc2cnccc2n1C1CCCNC1
Show InChI InChI=1S/C13H15N7O/c14-12-11(18-21-19-12)13-17-9-7-16-5-3-10(9)20(13)8-2-1-4-15-6-8/h3,5,7-8,15H,1-2,4,6H2,(H2,14,19)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
n/an/a 2n/an/an/an/an/an/a



GlaxoSmithKline Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory concentration against MSK-1


Bioorg Med Chem Lett 15: 3407-11 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.020
BindingDB Entry DOI: 10.7270/Q2S75FVN
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (Human))
BDBM11439
PNG
(4-({5-[(4-aminocyclohexyl)amino]-3-bromopyrazolo[1...)
Show SMILES CN(C)S(=O)(=O)c1ccc(Nc2cc(N[C@H]3CC[C@H](N)CC3)nc3c(Br)cnn23)cc1Cl |r,wU:18.18,wD:15.14,(-9.87,7.79,;-8.54,7.02,;-8.54,5.48,;-7.2,7.79,;-8.29,8.88,;-6.11,8.88,;-5.87,7.02,;-5.87,5.48,;-4.53,4.71,;-3.2,5.48,;-1.87,4.71,;-1.87,3.17,;-3.2,2.4,;-3.2,.86,;-4.53,.09,;-5.87,.86,;-5.87,2.4,;-7.2,3.17,;-8.53,2.4,;-9.87,3.17,;-8.53,.86,;-7.2,.09,;-1.87,.09,;-.53,.86,;.93,.39,;1.41,-1.08,;1.84,1.63,;.93,2.88,;-.53,2.4,;-3.2,7.02,;-4.53,7.79,;-4.53,9.33,)|
Show InChI InChI=1S/C20H25BrClN7O2S/c1-28(2)32(30,31)17-8-7-14(9-16(17)22)26-19-10-18(25-13-5-3-12(23)4-6-13)27-20-15(21)11-24-29(19)20/h7-13,26H,3-6,23H2,1-2H3,(H,25,27)/t12-,13-
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Patents

Article
PubMed
n/an/a 2n/an/an/an/a7.522



Vernalis (R&D) Ltd



Assay Description
In vitro kinase assay using purified CDK2/Cyclin A was incubated at room temperature with substrate, and test compounds in the presence of 100 uM ATP...


Bioorg Med Chem Lett 15: 863-7 (2005)


Article DOI: 10.1016/j.bmcl.2004.12.073
BindingDB Entry DOI: 10.7270/Q2ZK5DWP
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Ribosomal protein S6 kinase alpha 5


(Homo sapiens (Human))
BDBM50168856
PNG
(4-[1-(3-Aminomethyl-phenyl)-1H-imidazo[4,5-c]pyrid...)
Show SMILES NCc1cccc(c1)-n1c(nc2cnccc12)-c1nonc1N
Show InChI InChI=1S/C15H13N7O/c16-7-9-2-1-3-10(6-9)22-12-4-5-18-8-11(12)19-15(22)13-14(17)21-23-20-13/h1-6,8H,7,16H2,(H2,17,21)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 2.5n/an/an/an/an/an/a



GlaxoSmithKline Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory concentration against MSK-1


Bioorg Med Chem Lett 15: 3407-11 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.020
BindingDB Entry DOI: 10.7270/Q2S75FVN
More data for this
Ligand-Target Pair
Ribosomal protein S6 kinase alpha 5


(Homo sapiens (Human))
BDBM50168869
PNG
(1-[2-(4-Amino-furazan-3-yl)-1-ethyl-1H-imidazo[4,5...)
Show SMILES CCn1c(nc2cncc(CN3CCC(N)CC3)c12)-c1nonc1N
Show InChI InChI=1S/C16H22N8O/c1-2-24-14-10(9-23-5-3-11(17)4-6-23)7-19-8-12(14)20-16(24)13-15(18)22-25-21-13/h7-8,11H,2-6,9,17H2,1H3,(H2,18,22)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 3n/an/an/an/an/an/a



GlaxoSmithKline Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory concentration against MSK-1


Bioorg Med Chem Lett 15: 3407-11 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.020
BindingDB Entry DOI: 10.7270/Q2S75FVN
More data for this
Ligand-Target Pair
Ribosomal protein S6 kinase alpha 5


(Homo sapiens (Human))
BDBM14032
PNG
(4-(1-ethyl-1H-imidazo[4,5-c]pyridin-2-yl)-1,2,5-ox...)
Show SMILES CCn1c(nc2cnccc12)-c1nonc1N
Show InChI InChI=1S/C10H10N6O/c1-2-16-7-3-4-12-5-6(7)13-10(16)8-9(11)15-17-14-8/h3-5H,2H2,1H3,(H2,11,15)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
n/an/a 3n/an/an/an/an/an/a



GlaxoSmithKline Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory concentration against MSK-1


Bioorg Med Chem Lett 15: 3407-11 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.020
BindingDB Entry DOI: 10.7270/Q2S75FVN
More data for this
Ligand-Target Pair
Ribosomal protein S6 kinase alpha 5


(Homo sapiens (Human))
BDBM50168587
PNG
(4-(1-Cyclohexyl-1H-imidazo[4,5-c]pyridin-2-yl)-fur...)
Show SMILES Nc1nonc1-c1nc2cnccc2n1C1CCCCC1
Show InChI InChI=1S/C14H16N6O/c15-13-12(18-21-19-13)14-17-10-8-16-7-6-11(10)20(14)9-4-2-1-3-5-9/h6-9H,1-5H2,(H2,15,19)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 3n/an/an/an/an/an/a



GlaxoSmithKline Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory concentration against MSK-1


Bioorg Med Chem Lett 15: 3407-11 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.020
BindingDB Entry DOI: 10.7270/Q2S75FVN
More data for this
Ligand-Target Pair
Ribosomal protein S6 kinase alpha 5


(Homo sapiens (Human))
BDBM50168862
PNG
(4-[1-(4-Aminomethyl-phenyl)-1H-imidazo[4,5-c]pyrid...)
Show SMILES NCc1ccc(cc1)-n1c(nc2cnccc12)-c1nonc1N
Show InChI InChI=1S/C15H13N7O/c16-7-9-1-3-10(4-2-9)22-12-5-6-18-8-11(12)19-15(22)13-14(17)21-23-20-13/h1-6,8H,7,16H2,(H2,17,21)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
n/an/a 4n/an/an/an/an/an/a



GlaxoSmithKline Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory concentration against MSK-1


Bioorg Med Chem Lett 15: 3407-11 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.020
BindingDB Entry DOI: 10.7270/Q2S75FVN
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (Human))
BDBM11429
PNG
(4-({5-[(4-aminocyclohexyl)amino]-3-cyclopentylpyra...)
Show SMILES CN(C)S(=O)(=O)c1ccc(Nc2cc(N[C@H]3CC[C@H](N)CC3)nc3c(cnn23)C2CCCC2)cc1 |r,wU:18.18,wD:15.14,(-8.53,5.48,;-8.53,7.02,;-9.87,7.79,;-7.2,7.79,;-8.29,8.88,;-6.11,8.88,;-5.87,7.02,;-5.87,5.48,;-4.53,4.71,;-3.2,5.48,;-1.87,4.71,;-1.87,3.17,;-3.2,2.4,;-3.2,.86,;-4.53,.09,;-5.87,.86,;-5.87,2.4,;-7.2,3.17,;-8.53,2.4,;-9.87,3.17,;-8.53,.86,;-7.2,.09,;-1.87,.09,;-.53,.86,;.93,.39,;1.84,1.63,;.93,2.88,;-.53,2.4,;1.41,-1.08,;.6,-2.39,;1.6,-3.56,;3.03,-2.97,;2.91,-1.44,;-3.2,7.02,;-4.53,7.79,)|
Show InChI InChI=1S/C25H35N7O2S/c1-31(2)35(33,34)21-13-11-20(12-14-21)29-24-15-23(28-19-9-7-18(26)8-10-19)30-25-22(16-27-32(24)25)17-5-3-4-6-17/h11-19,29H,3-10,26H2,1-2H3,(H,28,30)/t18-,19-
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Patents

Article
PubMed
n/an/a 4n/an/an/an/a7.522



Vernalis (R&D) Ltd



Assay Description
In vitro kinase assay using purified CDK2/Cyclin A was incubated at room temperature with substrate, and test compounds in the presence of 100 uM ATP...


Bioorg Med Chem Lett 15: 863-7 (2005)


Article DOI: 10.1016/j.bmcl.2004.12.073
BindingDB Entry DOI: 10.7270/Q2ZK5DWP
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Ribosomal protein S6 kinase alpha 5


(Homo sapiens (Human))
BDBM50168861
PNG
(4-(4-Chloro-1-ethyl-1H-imidazo[4,5-c]pyridin-2-yl)...)
Show SMILES CCn1c(nc2c(Cl)nccc12)-c1nonc1N
Show InChI InChI=1S/C10H9ClN6O/c1-2-17-5-3-4-13-8(11)6(5)14-10(17)7-9(12)16-18-15-7/h3-4H,2H2,1H3,(H2,12,16)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
n/an/a 4n/an/an/an/an/an/a



GlaxoSmithKline Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory concentration against MSK-1


Bioorg Med Chem Lett 15: 3407-11 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.020
BindingDB Entry DOI: 10.7270/Q2S75FVN
More data for this
Ligand-Target Pair
Ribosomal protein S6 kinase alpha 5


(Homo sapiens (Human))
BDBM50168581
PNG
(4-(1-Phenyl-1H-imidazo[4,5-c]pyridin-2-yl)-furazan...)
Show SMILES Nc1nonc1-c1nc2cnccc2n1-c1ccccc1
Show InChI InChI=1S/C14H10N6O/c15-13-12(18-21-19-13)14-17-10-8-16-7-6-11(10)20(14)9-4-2-1-3-5-9/h1-8H,(H2,15,19)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 6n/an/an/an/an/an/a



GlaxoSmithKline Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory concentration against MSK-1


Bioorg Med Chem Lett 15: 3407-11 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.020
BindingDB Entry DOI: 10.7270/Q2S75FVN
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (Human))
BDBM11430
PNG
(4-({5-[(4-aminocyclohexyl)amino]-3-cyanopyrazolo[1...)
Show SMILES CN(C)S(=O)(=O)c1ccc(Nc2cc(N[C@H]3CC[C@H](N)CC3)nc3c(cnn23)C#N)cc1 |r,wU:18.18,wD:15.14,(-8.53,5.48,;-8.53,7.02,;-9.87,7.79,;-7.2,7.79,;-8.29,8.88,;-6.11,8.88,;-5.87,7.02,;-5.87,5.48,;-4.53,4.71,;-3.2,5.48,;-1.87,4.71,;-1.87,3.17,;-3.2,2.4,;-3.2,.86,;-4.53,.09,;-5.87,.86,;-5.87,2.4,;-7.2,3.17,;-8.53,2.4,;-9.87,3.17,;-8.53,.86,;-7.2,.09,;-1.87,.09,;-.53,.86,;.93,.39,;1.84,1.63,;.93,2.88,;-.53,2.4,;1.41,-1.08,;1.81,-2.56,;-3.2,7.02,;-4.53,7.79,)|
Show InChI InChI=1S/C21H26N8O2S/c1-28(2)32(30,31)18-9-7-17(8-10-18)26-20-11-19(25-16-5-3-15(23)4-6-16)27-21-14(12-22)13-24-29(20)21/h7-11,13,15-16,26H,3-6,23H2,1-2H3,(H,25,27)/t15-,16-
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Patents

Article
PubMed
n/an/a 7n/an/an/an/a7.522



Vernalis (R&D) Ltd



Assay Description
In vitro kinase assay using purified CDK2/Cyclin A was incubated at room temperature with substrate, and test compounds in the presence of 100 uM ATP...


Bioorg Med Chem Lett 15: 863-7 (2005)


Article DOI: 10.1016/j.bmcl.2004.12.073
BindingDB Entry DOI: 10.7270/Q2ZK5DWP
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Ribosomal protein S6 kinase alpha 5


(Homo sapiens (Human))
BDBM50168853
PNG
(4-(1-Ethyl-7-piperidin-1-ylmethyl-1H-imidazo[4,5-c...)
Show SMILES CCn1c(nc2cncc(CN3CCCCC3)c12)-c1nonc1N
Show InChI InChI=1S/C16H21N7O/c1-2-23-14-11(10-22-6-4-3-5-7-22)8-18-9-12(14)19-16(23)13-15(17)21-24-20-13/h8-9H,2-7,10H2,1H3,(H2,17,21)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 7n/an/an/an/an/an/a



GlaxoSmithKline Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory concentration against MSK-1


Bioorg Med Chem Lett 15: 3407-11 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.020
BindingDB Entry DOI: 10.7270/Q2S75FVN
More data for this
Ligand-Target Pair
Ribosomal protein S6 kinase alpha 5


(Homo sapiens (Human))
BDBM50168866
PNG
(4-(1-Ethyl-4-methyl-1H-imidazo[4,5-c]pyridin-2-yl)...)
Show SMILES CCn1c(nc2c(C)nccc12)-c1nonc1N
Show InChI InChI=1S/C11H12N6O/c1-3-17-7-4-5-13-6(2)8(7)14-11(17)9-10(12)16-18-15-9/h4-5H,3H2,1-2H3,(H2,12,16)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
n/an/a 8n/an/an/an/an/an/a



GlaxoSmithKline Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory concentration against MSK-1


Bioorg Med Chem Lett 15: 3407-11 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.020
BindingDB Entry DOI: 10.7270/Q2S75FVN
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (Human))
BDBM11431
PNG
(4-({5-[(4-aminocyclohexyl)amino]-3-chloropyrazolo[...)
Show SMILES CN(C)S(=O)(=O)c1ccc(Nc2cc(N[C@H]3CC[C@H](N)CC3)nc3c(Cl)cnn23)cc1 |r,wU:18.18,wD:15.14,(-8.53,5.48,;-8.53,7.02,;-9.87,7.79,;-7.2,7.79,;-8.29,8.88,;-6.11,8.88,;-5.87,7.02,;-5.87,5.48,;-4.53,4.71,;-3.2,5.48,;-1.87,4.71,;-1.87,3.17,;-3.2,2.4,;-3.2,.86,;-4.53,.09,;-5.87,.86,;-5.87,2.4,;-7.2,3.17,;-8.53,2.4,;-9.87,3.17,;-8.53,.86,;-7.2,.09,;-1.87,.09,;-.53,.86,;.93,.39,;1.41,-1.08,;1.84,1.63,;.93,2.88,;-.53,2.4,;-3.2,7.02,;-4.53,7.79,)|
Show InChI InChI=1S/C20H26ClN7O2S/c1-27(2)31(29,30)16-9-7-15(8-10-16)25-19-11-18(24-14-5-3-13(22)4-6-14)26-20-17(21)12-23-28(19)20/h7-14,25H,3-6,22H2,1-2H3,(H,24,26)/t13-,14-
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Patents

Article
PubMed
n/an/a 8n/an/an/an/a7.522



Vernalis (R&D) Ltd



Assay Description
In vitro kinase assay using purified CDK2/Cyclin A was incubated at room temperature with substrate, and test compounds in the presence of 100 uM ATP...


Bioorg Med Chem Lett 15: 863-7 (2005)


Article DOI: 10.1016/j.bmcl.2004.12.073
BindingDB Entry DOI: 10.7270/Q2ZK5DWP
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Ribosomal protein S6 kinase alpha 5


(Homo sapiens (Human))
BDBM50168867
PNG
(4-(7-Bromo-1-ethyl-1H-imidazo[4,5-c]pyridin-2-yl)-...)
Show SMILES CCn1c(nc2cncc(Br)c12)-c1nonc1N
Show InChI InChI=1S/C10H9BrN6O/c1-2-17-8-5(11)3-13-4-6(8)14-10(17)7-9(12)16-18-15-7/h3-4H,2H2,1H3,(H2,12,16)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
n/an/a 9n/an/an/an/an/an/a



GlaxoSmithKline Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory concentration against MSK-1


Bioorg Med Chem Lett 15: 3407-11 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.020
BindingDB Entry DOI: 10.7270/Q2S75FVN
More data for this
Ligand-Target Pair
Ribosomal protein S6 kinase alpha 5


(Homo sapiens (Human))
BDBM50168864
PNG
((R,S)-4-[1-(2-Amino-1-methyl-ethyl)-1H-imidazo[4,5...)
Show SMILES CC(CN)n1c(nc2cnccc12)-c1nonc1N
Show InChI InChI=1S/C11H13N7O/c1-6(4-12)18-8-2-3-14-5-7(8)15-11(18)9-10(13)17-19-16-9/h2-3,5-6H,4,12H2,1H3,(H2,13,17)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 9n/an/an/an/an/an/a



GlaxoSmithKline Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory concentration against MSK-1


Bioorg Med Chem Lett 15: 3407-11 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.020
BindingDB Entry DOI: 10.7270/Q2S75FVN
More data for this
Ligand-Target Pair
Branched-chain-amino-acid aminotransferase, mitochondrial


(Homo sapiens (Human))
BDBM50118668
PNG
(CHEMBL3617086)
Show SMILES CCCCc1cc(=O)n2nc(NCc3c(F)cc(Br)cc3F)c(C#N)c2[nH]1
Show InChI InChI=1S/C18H16BrF2N5O/c1-2-3-4-11-7-16(27)26-18(24-11)12(8-22)17(25-26)23-9-13-14(20)5-10(19)6-15(13)21/h5-7,24H,2-4,9H2,1H3,(H,23,25)
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 10n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of human cloned BCATm expressed in Escherichia coli BL21 DE3 assessed as L-glutamate production from alpha-ketoglutarate after 10 mins by ...


J Med Chem 58: 7140-63 (2015)


BindingDB Entry DOI: 10.7270/Q2T43VWK
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (Human))
BDBM11432
PNG
(4-({5-[(4-aminocyclohexyl)amino]-3-bromopyrazolo[1...)
Show SMILES CN(C)S(=O)(=O)c1ccc(Nc2cc(N[C@H]3CC[C@H](N)CC3)nc3c(Br)cnn23)cc1 |r,wU:18.18,wD:15.14,(-8.53,5.48,;-8.53,7.02,;-9.87,7.79,;-7.2,7.79,;-8.29,8.88,;-6.11,8.88,;-5.87,7.02,;-5.87,5.48,;-4.53,4.71,;-3.2,5.48,;-1.87,4.71,;-1.87,3.17,;-3.2,2.4,;-3.2,.86,;-4.53,.09,;-5.87,.86,;-5.87,2.4,;-7.2,3.17,;-8.53,2.4,;-9.87,3.17,;-8.53,.86,;-7.2,.09,;-1.87,.09,;-.53,.86,;.93,.39,;1.41,-1.08,;1.84,1.63,;.93,2.88,;-.53,2.4,;-3.2,7.02,;-4.53,7.79,)|
Show InChI InChI=1S/C20H26BrN7O2S/c1-27(2)31(29,30)16-9-7-15(8-10-16)25-19-11-18(24-14-5-3-13(22)4-6-14)26-20-17(21)12-23-28(19)20/h7-14,25H,3-6,22H2,1-2H3,(H,24,26)/t13-,14-
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Patents

Article
PubMed
n/an/a 10n/an/an/an/a7.522



Vernalis (R&D) Ltd



Assay Description
In vitro kinase assay using purified CDK2/Cyclin A was incubated at room temperature with substrate, and test compounds in the presence of 100 uM ATP...


Bioorg Med Chem Lett 15: 863-7 (2005)


Article DOI: 10.1016/j.bmcl.2004.12.073
BindingDB Entry DOI: 10.7270/Q2ZK5DWP
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (Human))
BDBM11440
PNG
(5-N-(4-aminocyclohexyl)-3-chloro-7-N-[4-(thiophene...)
Show SMILES N[C@H]1CC[C@@H](CC1)Nc1cc(Nc2ccc(cc2)S(=O)(=O)c2cccs2)n2ncc(Cl)c2n1 |r,wU:1.0,wD:4.7,(-9.87,3.17,;-8.53,2.4,;-7.2,3.17,;-5.87,2.4,;-5.87,.86,;-7.2,.09,;-8.53,.86,;-4.53,.09,;-3.2,.86,;-3.2,2.4,;-1.87,3.17,;-1.87,4.71,;-3.2,5.48,;-4.53,4.71,;-5.87,5.48,;-5.87,7.02,;-4.53,7.79,;-3.2,7.02,;-7.2,7.79,;-8.29,8.88,;-6.11,8.88,;-8.54,7.02,;-8.56,5.48,;-10.04,5.04,;-10.92,6.3,;-9.99,7.53,;-.53,2.4,;.93,2.88,;1.84,1.63,;.93,.39,;1.41,-1.08,;-.53,.86,;-1.87,.09,)|
Show InChI InChI=1S/C22H23ClN6O2S2/c23-18-13-25-29-20(12-19(28-22(18)29)26-15-5-3-14(24)4-6-15)27-16-7-9-17(10-8-16)33(30,31)21-2-1-11-32-21/h1-2,7-15,27H,3-6,24H2,(H,26,28)/t14-,15-
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 11n/an/an/an/a7.522



Vernalis (R&D) Ltd



Assay Description
In vitro kinase assay using purified CDK2/Cyclin A was incubated at room temperature with substrate, and test compounds in the presence of 100 uM ATP...


Bioorg Med Chem Lett 15: 863-7 (2005)


Article DOI: 10.1016/j.bmcl.2004.12.073
BindingDB Entry DOI: 10.7270/Q2ZK5DWP
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Rho-associated protein kinase 1


(Homo sapiens (Human))
BDBM14032
PNG
(4-(1-ethyl-1H-imidazo[4,5-c]pyridin-2-yl)-1,2,5-ox...)
Show SMILES CCn1c(nc2cnccc12)-c1nonc1N
Show InChI InChI=1S/C10H10N6O/c1-2-16-7-3-4-12-5-6(7)13-10(16)8-9(11)15-17-14-8/h3-5H,2H2,1H3,(H2,11,15)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
n/an/a 13n/an/an/an/an/an/a



GlaxoSmithKline Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory concentration against selected kinase ROCK1


Bioorg Med Chem Lett 15: 3407-11 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.020
BindingDB Entry DOI: 10.7270/Q2S75FVN
More data for this
Ligand-Target Pair
Ribosomal protein S6 kinase alpha 5


(Homo sapiens (Human))
BDBM50168868
PNG
(4-[1-(4-Amino-butyl)-1H-imidazo[4,5-c]pyridin-2-yl...)
Show SMILES NCCCCn1c(nc2cnccc12)-c1nonc1N
Show InChI InChI=1S/C12H15N7O/c13-4-1-2-6-19-9-3-5-15-7-8(9)16-12(19)10-11(14)18-20-17-10/h3,5,7H,1-2,4,6,13H2,(H2,14,18)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
n/an/a 13n/an/an/an/an/an/a



GlaxoSmithKline Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory concentration against MSK-1


Bioorg Med Chem Lett 15: 3407-11 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.020
BindingDB Entry DOI: 10.7270/Q2S75FVN
More data for this
Ligand-Target Pair
Branched-chain-amino-acid aminotransferase, mitochondrial


(Homo sapiens (Human))
BDBM50118669
PNG
(CHEMBL3617083)
Show SMILES CCCCc1cc(=O)n2nc(NCc3ccc(Br)cc3F)c(C#N)c2[nH]1
Show InChI InChI=1S/C18H17BrFN5O/c1-2-3-4-13-8-16(26)25-18(23-13)14(9-21)17(24-25)22-10-11-5-6-12(19)7-15(11)20/h5-8,23H,2-4,10H2,1H3,(H,22,24)
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

PubMed
n/an/a 13n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of human cloned BCATm expressed in Escherichia coli BL21 DE3 assessed as L-glutamate production from alpha-ketoglutarate after 10 mins by ...


J Med Chem 58: 7140-63 (2015)


BindingDB Entry DOI: 10.7270/Q2T43VWK
More data for this
Ligand-Target Pair
Branched-chain-amino-acid aminotransferase, mitochondrial


(Homo sapiens (Human))
BDBM50118637
PNG
(CHEMBL3617084)
Show SMILES CCCCc1cc(=O)n2nc(N[C@H](C)c3ccc(Br)cc3F)c(C#N)c2[nH]1 |r|
Show InChI InChI=1/C19H19BrFN5O/c1-3-4-5-13-9-17(27)26-19(24-13)15(10-22)18(25-26)23-11(2)14-7-6-12(20)8-16(14)21/h6-9,11,24H,3-5H2,1-2H3,(H,23,25)/t11-/s2
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 13n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of human cloned BCATm expressed in Escherichia coli BL21 DE3 assessed as L-glutamate production from alpha-ketoglutarate after 10 mins by ...


J Med Chem 58: 7140-63 (2015)


BindingDB Entry DOI: 10.7270/Q2T43VWK
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (Human))
BDBM11441
PNG
(5-N-(4-aminocyclohexyl)-7-N-[4-(benzenesulfonyl)ph...)
Show SMILES N[C@H]1CC[C@@H](CC1)Nc1cc(Nc2ccc(cc2)S(=O)(=O)c2ccccc2)n2ncc(Br)c2n1 |r,wU:1.0,wD:4.7,(-9.87,3.17,;-8.53,2.4,;-7.2,3.17,;-5.87,2.4,;-5.87,.86,;-7.2,.09,;-8.53,.86,;-4.53,.09,;-3.2,.86,;-3.2,2.4,;-1.87,3.17,;-1.87,4.71,;-3.2,5.48,;-4.53,4.71,;-5.87,5.48,;-5.87,7.02,;-4.53,7.79,;-3.2,7.02,;-7.2,7.79,;-8.29,8.88,;-6.11,8.88,;-8.54,7.02,;-9.87,7.79,;-11.2,7.02,;-11.2,5.48,;-9.87,4.71,;-8.54,5.48,;-.53,2.4,;.93,2.88,;1.84,1.63,;.93,.39,;1.41,-1.08,;-.53,.86,;-1.87,.09,)|
Show InChI InChI=1S/C24H25BrN6O2S/c25-21-15-27-31-23(14-22(30-24(21)31)28-17-8-6-16(26)7-9-17)29-18-10-12-20(13-11-18)34(32,33)19-4-2-1-3-5-19/h1-5,10-17,29H,6-9,26H2,(H,28,30)/t16-,17-
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Patents

Article
PubMed
n/an/a 16n/an/an/an/a7.522



Vernalis (R&D) Ltd



Assay Description
In vitro kinase assay using purified CDK2/Cyclin A was incubated at room temperature with substrate, and test compounds in the presence of 100 uM ATP...


Bioorg Med Chem Lett 15: 863-7 (2005)


Article DOI: 10.1016/j.bmcl.2004.12.073
BindingDB Entry DOI: 10.7270/Q2ZK5DWP
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Branched-chain-amino-acid aminotransferase, mitochondrial


(Homo sapiens (Human))
BDBM50118665
PNG
(CHEMBL3617085)
Show SMILES CCCCc1cc(=O)n2nc(NCc3c(F)cc(Cl)cc3F)c(C#N)c2[nH]1
Show InChI InChI=1S/C18H16ClF2N5O/c1-2-3-4-11-7-16(27)26-18(24-11)12(8-22)17(25-26)23-9-13-14(20)5-10(19)6-15(13)21/h5-7,24H,2-4,9H2,1H3,(H,23,25)
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 16n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of human cloned BCATm expressed in Escherichia coli BL21 DE3 assessed as L-glutamate production from alpha-ketoglutarate after 10 mins by ...


J Med Chem 58: 7140-63 (2015)


BindingDB Entry DOI: 10.7270/Q2T43VWK
More data for this
Ligand-Target Pair
Branched-chain-amino-acid aminotransferase, mitochondrial


(Homo sapiens (Human))
BDBM50118672
PNG
(CHEMBL3617082)
Show SMILES CCCCc1cc(=O)n2nc(NCc3ccc(Cl)cc3F)c(C#N)c2[nH]1
Show InChI InChI=1S/C18H17ClFN5O/c1-2-3-4-13-8-16(26)25-18(23-13)14(9-21)17(24-25)22-10-11-5-6-12(19)7-15(11)20/h5-8,23H,2-4,10H2,1H3,(H,22,24)
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
PDB
UniChem
PDB
PubMed
n/an/a 16n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of human cloned BCATm expressed in Escherichia coli BL21 DE3 assessed as L-glutamate production from alpha-ketoglutarate after 10 mins by ...


J Med Chem 58: 7140-63 (2015)


BindingDB Entry DOI: 10.7270/Q2T43VWK
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (Human))
BDBM11435
PNG
(4-({5-[(4-aminocyclohexyl)oxy]-3-(propan-2-yl)pyra...)
Show SMILES CC(C)c1cnn2c(Nc3ccc(cc3)S(=O)(=O)N(C)C)cc(O[C@H]3CC[C@H](N)CC3)nc12 |r,wU:27.28,wD:24.24,(2.91,-1.4,;1.41,-1.08,;.38,-2.22,;.93,.39,;1.84,1.63,;.93,2.88,;-.53,2.4,;-1.87,3.17,;-1.87,4.71,;-3.2,5.48,;-4.53,4.71,;-5.87,5.48,;-5.87,7.02,;-4.53,7.79,;-3.2,7.02,;-7.2,7.79,;-8.29,8.88,;-6.11,8.88,;-8.53,7.02,;-8.53,5.48,;-9.87,7.79,;-3.2,2.4,;-3.2,.86,;-4.53,.09,;-5.87,.86,;-5.87,2.4,;-7.2,3.17,;-8.53,2.4,;-9.87,3.17,;-8.53,.86,;-7.2,.09,;-1.87,.09,;-.53,.86,)|
Show InChI InChI=1S/C23H32N6O3S/c1-15(2)20-14-25-29-21(26-17-7-11-19(12-8-17)33(30,31)28(3)4)13-22(27-23(20)29)32-18-9-5-16(24)6-10-18/h7-8,11-16,18,26H,5-6,9-10,24H2,1-4H3/t16-,18-
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Patents

Article
PubMed
n/an/a 17n/an/an/an/a7.522



Vernalis (R&D) Ltd



Assay Description
In vitro kinase assay using purified CDK2/Cyclin A was incubated at room temperature with substrate, and test compounds in the presence of 100 uM ATP...


Bioorg Med Chem Lett 15: 863-7 (2005)


Article DOI: 10.1016/j.bmcl.2004.12.073
BindingDB Entry DOI: 10.7270/Q2ZK5DWP
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Ribosomal protein S6 kinase alpha 5


(Homo sapiens (Human))
BDBM50168601
PNG
(4-(1-Piperidin-4-yl-1H-imidazo[4,5-c]pyridin-2-yl)...)
Show SMILES Nc1nonc1-c1nc2cnccc2n1C1CCNCC1
Show InChI InChI=1S/C13H15N7O/c14-12-11(18-21-19-12)13-17-9-7-16-6-3-10(9)20(13)8-1-4-15-5-2-8/h3,6-8,15H,1-2,4-5H2,(H2,14,19)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 17n/an/an/an/an/an/a



GlaxoSmithKline Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory concentration against MSK-1


Bioorg Med Chem Lett 15: 3407-11 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.020
BindingDB Entry DOI: 10.7270/Q2S75FVN
More data for this
Ligand-Target Pair
Branched-chain-amino-acid aminotransferase, mitochondrial


(Homo sapiens (Human))
BDBM50118524
PNG
(CHEMBL3617080)
Show SMILES CCCc1cc(=O)n2nc(N[C@H](C)c3ccc(Br)cc3F)c(C#N)c2[nH]1 |r|
Show InChI InChI=1/C18H17BrFN5O/c1-3-4-12-8-16(26)25-18(23-12)14(9-21)17(24-25)22-10(2)13-6-5-11(19)7-15(13)20/h5-8,10,23H,3-4H2,1-2H3,(H,22,24)/t10-/s2
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 20n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of human cloned BCATm expressed in Escherichia coli BL21 DE3 assessed as L-glutamate production from alpha-ketoglutarate after 10 mins by ...


J Med Chem 58: 7140-63 (2015)


BindingDB Entry DOI: 10.7270/Q2T43VWK
More data for this
Ligand-Target Pair
Ribosomal protein S6 kinase alpha 5


(Homo sapiens (Human))
BDBM50168859
PNG
(4-[1-(3-Amino-propyl)-1H-imidazo[4,5-c]pyridin-2-y...)
Show SMILES NCCCn1c(nc2cnccc12)-c1nonc1N
Show InChI InChI=1S/C11H13N7O/c12-3-1-5-18-8-2-4-14-6-7(8)15-11(18)9-10(13)17-19-16-9/h2,4,6H,1,3,5,12H2,(H2,13,17)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 22n/an/an/an/an/an/a



GlaxoSmithKline Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory concentration against MSK-1


Bioorg Med Chem Lett 15: 3407-11 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.020
BindingDB Entry DOI: 10.7270/Q2S75FVN
More data for this
Ligand-Target Pair
Branched-chain-amino-acid aminotransferase, mitochondrial


(Homo sapiens (Human))
BDBM50118588
PNG
(CHEMBL3617095)
Show SMILES CCCc1cc(=O)n2nc(NCc3ccc(Br)cc3)c(C#N)c2[nH]1
Show InChI InChI=1S/C17H16BrN5O/c1-2-3-13-8-15(24)23-17(21-13)14(9-19)16(22-23)20-10-11-4-6-12(18)7-5-11/h4-8,21H,2-3,10H2,1H3,(H,20,22)
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 25n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of human cloned BCATm expressed in Escherichia coli BL21 DE3 assessed as L-glutamate production from alpha-ketoglutarate after 10 mins by ...


J Med Chem 58: 7140-63 (2015)


BindingDB Entry DOI: 10.7270/Q2T43VWK
More data for this
Ligand-Target Pair
Branched-chain-amino-acid aminotransferase, mitochondrial


(Homo sapiens (Human))
BDBM50118523
PNG
(CHEMBL3617079)
Show SMILES CCCc1cc(=O)n2nc(NCc3ccc(Br)cc3F)c(C#N)c2[nH]1
Show InChI InChI=1S/C17H15BrFN5O/c1-2-3-12-7-15(25)24-17(22-12)13(8-20)16(23-24)21-9-10-4-5-11(18)6-14(10)19/h4-7,22H,2-3,9H2,1H3,(H,21,23)
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 25n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of human cloned BCATm expressed in Escherichia coli BL21 DE3 assessed as L-glutamate production from alpha-ketoglutarate after 10 mins by ...


J Med Chem 58: 7140-63 (2015)


BindingDB Entry DOI: 10.7270/Q2T43VWK
More data for this
Ligand-Target Pair
Branched-chain-amino-acid aminotransferase, mitochondrial


(Homo sapiens (Human))
BDBM50118665
PNG
(CHEMBL3617085)
Show SMILES CCCCc1cc(=O)n2nc(NCc3c(F)cc(Cl)cc3F)c(C#N)c2[nH]1
Show InChI InChI=1S/C18H16ClF2N5O/c1-2-3-4-11-7-16(27)26-18(24-11)12(8-22)17(25-26)23-9-13-14(20)5-10(19)6-15(13)21/h5-7,24H,2-4,9H2,1H3,(H,23,25)
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 32n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of BCATm in differentiated primary human adipocytes assessed as remaining leucine level by reversed phase HPLC analysis


J Med Chem 58: 7140-63 (2015)


BindingDB Entry DOI: 10.7270/Q2T43VWK
More data for this
Ligand-Target Pair
Displayed 1 to 50 (of 242 total )  |  Next  |  Last  >>
Jump to: