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Compile Data Set for Download or QSAR

Found 177 hits with Last Name = 'ahlijanian' and Initial = 'mk'   
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
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50458163
PNG
(CHEMBL4209316)
Show SMILES CNc1nc(Nc2ccc(c(OC)c2)-n2cnc(C)n2)nc2[C@@H](CCc12)c1ccc(F)cc1 |r|
Show InChI InChI=1S/C24H24FN7O/c1-14-27-13-32(31-14)20-11-8-17(12-21(20)33-3)28-24-29-22-18(15-4-6-16(25)7-5-15)9-10-19(22)23(26-2)30-24/h4-8,11-13,18H,9-10H2,1-3H3,(H2,26,28,29,30)/t18-/m0/s1
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 8.25E+4n/an/an/an/an/an/an/an/a


TBA

Assay Description
Time-dependent inhibition of CYP3A4 in human liver microsomes assessed as inhibition constant by Kitz-Wilson plot analysis

Citation and Details

Article DOI: 10.1016/j.bmcl.2020.127530
BindingDB Entry DOI: 10.7270/Q24X5CFF
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50553647
PNG
(CHEMBL4793756)
Show SMILES CNc1nc(Nc2ccc(c(OC)c2)-n2cnc(C)n2)nc2[C@H](CCc12)c1ccc(F)cc1 |r|
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 8.25E+4n/an/an/an/an/an/an/an/a


TBA

Assay Description
Time-dependent inhibition of CYP3A4 in human liver microsomes assessed as inhibition constant by Kitz-Wilson plot analysis

Citation and Details

Article DOI: 10.1016/j.bmcl.2020.127530
BindingDB Entry DOI: 10.7270/Q24X5CFF
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50458163
PNG
(CHEMBL4209316)
Show SMILES CNc1nc(Nc2ccc(c(OC)c2)-n2cnc(C)n2)nc2[C@@H](CCc12)c1ccc(F)cc1 |r|
Show InChI InChI=1S/C24H24FN7O/c1-14-27-13-32(31-14)20-11-8-17(12-21(20)33-3)28-24-29-22-18(15-4-6-16(25)7-5-15)9-10-19(22)23(26-2)30-24/h4-8,11-13,18H,9-10H2,1-3H3,(H2,26,28,29,30)/t18-/m0/s1
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 8.30E+4n/an/an/an/an/an/an/an/a


TBA

Assay Description
Time dependent inhibition of CYP3A4 in human liver microsomes assessed as inhibition constant

Citation and Details

Article DOI: 10.1021/acsmedchemlett.8b00541
BindingDB Entry DOI: 10.7270/Q24171P7
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50169351
PNG
(CHEMBL3805852)
Show SMILES COc1cnc(cn1)C(=O)Nc1cc(F)c(F)c(c1)[C@]1(C)C[C@H](SC(N)=N1)c1c(C)noc1C |r,c:27|
Show InChI InChI=1S/C22H22F2N6O3S/c1-10-18(11(2)33-30-10)16-7-22(3,29-21(25)34-16)13-5-12(6-14(23)19(13)24)28-20(31)15-8-27-17(32-4)9-26-15/h5-6,8-9,16H,7H2,1-4H3,(H2,25,29)(H,28,31)/t16-,22-/m0/s1
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n/an/a 0.700n/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in human H4 cells expressing APP751 Swedish mutant assessed as inhibition of amyloid beta 40 or amyloid beta 42 production incuba...

ACS Med Chem Lett 7: 271-6 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00432
BindingDB Entry DOI: 10.7270/Q2NS0WTZ
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50169366
PNG
(CHEMBL3806322)
Show SMILES Cc1noc(C)c1[C@@H]1C[C@](C)(N=C(N)S1)c1cc(NC(=O)c2ccc(Cl)cn2)cc(F)c1F |r,t:12|
Show InChI InChI=1S/C22H20ClF2N5O2S/c1-10-18(11(2)32-30-10)17-8-22(3,29-21(26)33-17)14-6-13(7-15(24)19(14)25)28-20(31)16-5-4-12(23)9-27-16/h4-7,9,17H,8H2,1-3H3,(H2,26,29)(H,28,31)/t17-,22-/m0/s1
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n/an/a 0.700n/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in human H4 cells expressing APP751 Swedish mutant assessed as inhibition of amyloid beta 40 or amyloid beta 42 production incuba...

ACS Med Chem Lett 7: 271-6 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00432
BindingDB Entry DOI: 10.7270/Q2NS0WTZ
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50169365
PNG
(CHEMBL3806215)
Show SMILES Cc1noc(C)c1[C@@H]1C[C@](C)(N=C(N)S1)c1cc(F)cc(NC(=O)c2ccc(Cl)cn2)c1 |r,t:12|
Show InChI InChI=1S/C22H21ClFN5O2S/c1-11-19(12(2)31-29-11)18-9-22(3,28-21(25)32-18)13-6-15(24)8-16(7-13)27-20(30)17-5-4-14(23)10-26-17/h4-8,10,18H,9H2,1-3H3,(H2,25,28)(H,27,30)/t18-,22-/m0/s1
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n/an/a 2.30n/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in human H4 cells expressing APP751 Swedish mutant assessed as inhibition of amyloid beta 40 or amyloid beta 42 production incuba...

ACS Med Chem Lett 7: 271-6 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00432
BindingDB Entry DOI: 10.7270/Q2NS0WTZ
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))		BDBM50458163
PNG
(CHEMBL4209316)
Show SMILES CNc1nc(Nc2ccc(c(OC)c2)-n2cnc(C)n2)nc2[C@@H](CCc12)c1ccc(F)cc1 |r|
Show InChI InChI=1S/C24H24FN7O/c1-14-27-13-32(31-14)20-11-8-17(12-21(20)33-3)28-24-29-22-18(15-4-6-16(25)7-5-15)9-10-19(22)23(26-2)30-24/h4-8,11-13,18H,9-10H2,1-3H3,(H2,26,28,29,30)/t18-/m0/s1
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n/an/a 4n/an/an/an/an/an/a


TBA

Assay Description
Modulation of gamma secretase (unknown origin) assessed as inhibition of amyloid beta (1 to 42 residues) production

Citation and Details

Article DOI: 10.1016/j.bmcl.2020.127530
BindingDB Entry DOI: 10.7270/Q24X5CFF
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))		BDBM50553650
PNG
(CHEMBL4757307)
Show SMILES CNc1nc(Nc2ccc(c(OC)c2)-n2cnc(C)n2)nc2[C@@H](C\C(=N/O)c12)c1ccc(F)cc1 |r|
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n/an/a 5n/an/an/an/an/an/a


TBA

Assay Description
Modulation of gamma secretase (unknown origin) assessed as inhibition of amyloid beta (1 to 42 residues) production

Citation and Details

Article DOI: 10.1016/j.bmcl.2020.127530
BindingDB Entry DOI: 10.7270/Q24X5CFF
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 5


(Homo sapiens (Human))		BDBM50155213
PNG
(1-(5-Cyclobutyl-thiazol-2-yl)-3-isoquinolin-8-yl-u...)
Show SMILES O=C(Nc1ncc(s1)C1CCC1)Nc1cccc2ccncc12
Show InChI InChI=1S/C17H16N4OS/c22-16(21-17-19-10-15(23-17)12-4-1-5-12)20-14-6-2-3-11-7-8-18-9-13(11)14/h2-3,6-10,12H,1,4-5H2,(H2,19,20,21,22)
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n/an/a 5n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Concentration required for inhibition of cyclin-dependent kinase 5 was measured by scintillation proximity assay

Bioorg Med Chem Lett 14: 5521-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.006
BindingDB Entry DOI: 10.7270/Q2D50MFB
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50169368
PNG
(CHEMBL3806050)
Show SMILES Cc1noc(C)c1[C@@H]1C[C@H](N=C(N)S1)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F |r,t:11|
Show InChI InChI=1S/C21H19ClFN5O2S/c1-10-19(11(2)30-28-10)18-8-17(27-21(24)31-18)14-7-13(4-5-15(14)23)26-20(29)16-6-3-12(22)9-25-16/h3-7,9,17-18H,8H2,1-2H3,(H2,24,27)(H,26,29)/t17-,18-/m0/s1
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n/an/a 5n/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in human H4 cells expressing APP751 Swedish mutant assessed as inhibition of amyloid beta 40 or amyloid beta 42 production incuba...

ACS Med Chem Lett 7: 271-6 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00432
BindingDB Entry DOI: 10.7270/Q2NS0WTZ
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 5 activator 1


(Homo sapiens (Human))		BDBM50415046
PNG
(CHEMBL583658)
Show SMILES Cc1cccc(n1)C(=O)N[C@H]1C[C@H](C1)n1cnc(NC(=O)Cc2cccc3ccccc23)c1 |r,wU:10.10,12.15,(14.65,-10.99,;14.63,-9.45,;13.28,-8.7,;13.27,-7.16,;14.59,-6.38,;15.92,-7.14,;15.95,-8.67,;17.25,-6.35,;17.24,-4.81,;18.59,-7.11,;19.92,-6.33,;20.6,-4.95,;21.99,-5.63,;21.3,-7.01,;23.45,-5.14,;23.91,-3.67,;25.45,-3.66,;25.94,-5.12,;27.27,-5.89,;27.27,-7.43,;25.93,-8.2,;28.6,-8.21,;28.59,-9.75,;29.92,-10.51,;29.92,-12.05,;28.58,-12.82,;27.25,-12.05,;25.93,-12.81,;24.6,-12.05,;24.6,-10.51,;25.93,-9.74,;27.25,-10.51,;24.7,-6.03,)|
Show InChI InChI=1S/C26H25N5O2/c1-17-6-4-11-23(28-17)26(33)29-20-13-21(14-20)31-15-24(27-16-31)30-25(32)12-19-9-5-8-18-7-2-3-10-22(18)19/h2-11,15-16,20-21H,12-14H2,1H3,(H,29,33)(H,30,32)/t20-,21+
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n/an/a 6n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of CDK5/p25 by scintillation proximity assay

Bioorg Med Chem Lett 19: 5703-7 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.019
BindingDB Entry DOI: 10.7270/Q29G5P29
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 5 activator 1


(Homo sapiens (Human))		BDBM50415045
PNG
(CHEMBL571782)
Show SMILES Clc1cccc(n1)C(=O)N[C@H]1C[C@H](C1)n1cnc(NC(=O)Cc2cccc3ccccc23)c1 |r,wU:10.10,12.15,(-7.08,-11.69,;-7.1,-10.15,;-8.45,-9.39,;-8.47,-7.85,;-7.14,-7.07,;-5.81,-7.83,;-5.78,-9.36,;-4.48,-7.05,;-4.5,-5.51,;-3.14,-7.8,;-1.81,-7.02,;-1.13,-5.64,;.26,-6.32,;-.44,-7.71,;1.72,-5.83,;2.18,-4.37,;3.72,-4.35,;4.21,-5.81,;5.54,-6.58,;5.54,-8.13,;4.2,-8.89,;6.87,-8.9,;6.86,-10.44,;8.19,-11.21,;8.19,-12.74,;6.85,-13.52,;5.52,-12.74,;4.19,-13.5,;2.87,-12.74,;2.87,-11.2,;4.2,-10.44,;5.52,-11.21,;2.97,-6.73,)|
Show InChI InChI=1S/C25H22ClN5O2/c26-22-10-4-9-21(29-22)25(33)28-18-12-19(13-18)31-14-23(27-15-31)30-24(32)11-17-7-3-6-16-5-1-2-8-20(16)17/h1-10,14-15,18-19H,11-13H2,(H,28,33)(H,30,32)/t18-,19+
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n/an/a 6n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of CDK5/p25 by scintillation proximity assay

Bioorg Med Chem Lett 19: 5703-7 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.019
BindingDB Entry DOI: 10.7270/Q29G5P29
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 5


(Homo sapiens (Human))		BDBM50155231
PNG
(2-(1H-Benzoimidazol-5-yl)-N-(5-cyclobutyl-thiazol-...)
Show SMILES O=C(Cc1ccc2nc[nH]c2c1)Nc1ncc(s1)C1CCC1
Show InChI InChI=1S/C16H16N4OS/c21-15(7-10-4-5-12-13(6-10)19-9-18-12)20-16-17-8-14(22-16)11-2-1-3-11/h4-6,8-9,11H,1-3,7H2,(H,18,19)(H,17,20,21)
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n/an/a 7n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Concentration required for inhibition of cyclin-dependent kinase 5 was measured by scintillation proximity assay

Bioorg Med Chem Lett 14: 5521-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.006
BindingDB Entry DOI: 10.7270/Q2D50MFB
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 5


(Homo sapiens (Human))		BDBM50155209
PNG
(1-(5-Cyclobutyl-thiazol-2-yl)-3-isoquinolin-5-yl-u...)
Show SMILES O=C(Nc1ncc(s1)C1CCC1)Nc1cccc2cnccc12
Show InChI InChI=1S/C17H16N4OS/c22-16(21-17-19-10-15(23-17)11-3-1-4-11)20-14-6-2-5-12-9-18-8-7-13(12)14/h2,5-11H,1,3-4H2,(H2,19,20,21,22)
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n/an/a 8n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Concentration required for inhibition of cyclin-dependent kinase 5 was measured by scintillation proximity assay

Bioorg Med Chem Lett 14: 5521-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.006
BindingDB Entry DOI: 10.7270/Q2D50MFB
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50088174
PNG
(CHEMBL3427251)
Show SMILES Cc1noc(C)c1[C@@H]1C[C@](C)(N=C(N)S1)c1cc(c(F)cc1F)-c1cncnc1 |r,t:12|
Show InChI InChI=1S/C20H19F2N5OS/c1-10-18(11(2)28-27-10)17-6-20(3,26-19(23)29-17)14-4-13(15(21)5-16(14)22)12-7-24-9-25-8-12/h4-5,7-9,17H,6H2,1-3H3,(H2,23,26)/t17-,20-/m0/s1
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n/an/a 8n/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in human H4 cells expressing APP751 Swedish mutant assessed as inhibition of amyloid beta 40 or amyloid beta 42 production incuba...

ACS Med Chem Lett 7: 271-6 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00432
BindingDB Entry DOI: 10.7270/Q2NS0WTZ
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 5 activator 1


(Homo sapiens (Human))		BDBM50415039
PNG
(CHEMBL571780)
Show SMILES CC(=O)N[C@H]1C[C@H](C1)n1cnc(NC(=O)Cc2cccc3ccccc23)c1 |r,wU:6.8,4.3,(6.38,-30.85,;7.71,-30.06,;9.05,-30.82,;7.69,-28.52,;9.02,-27.74,;9.7,-26.36,;11.09,-27.05,;10.4,-28.43,;12.55,-26.56,;13.01,-25.09,;14.55,-25.07,;15.04,-26.53,;16.37,-27.31,;16.37,-28.85,;15.03,-29.61,;17.7,-29.62,;17.69,-31.16,;19.02,-31.93,;19.02,-33.46,;17.68,-34.24,;16.35,-33.46,;15.03,-34.22,;13.7,-33.46,;13.7,-31.92,;15.03,-31.16,;16.35,-31.93,;13.81,-27.45,)|
Show InChI InChI=1S/C21H22N4O2/c1-14(26)23-17-10-18(11-17)25-12-20(22-13-25)24-21(27)9-16-7-4-6-15-5-2-3-8-19(15)16/h2-8,12-13,17-18H,9-11H2,1H3,(H,23,26)(H,24,27)/t17-,18+
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n/an/a 8n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of CDK5/p25 by scintillation proximity assay

Bioorg Med Chem Lett 19: 5703-7 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.019
BindingDB Entry DOI: 10.7270/Q29G5P29
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 5 activator 1


(Homo sapiens (Human))		BDBM50415037
PNG
(CHEMBL576502)
Show SMILES COc1ccc(CC(=O)Nc2cn(cn2)[C@@H]2C[C@@H](C2)NC(C)=O)cc1 |r,wU:15.15,17.20,(2.53,9.19,;1,9.03,;.37,7.63,;-1.16,7.46,;-1.78,6.06,;-.88,4.81,;-1.51,3.41,;-.6,2.16,;.93,2.32,;-1.23,.75,;-.32,-.49,;-.8,-1.96,;.45,-2.86,;1.69,-1.96,;1.22,-.49,;.45,-4.4,;-.64,-5.49,;.45,-6.58,;1.54,-5.49,;.45,-8.12,;-.89,-8.89,;-.89,-10.43,;-2.22,-8.12,;.65,4.97,;1.28,6.38,)|
Show InChI InChI=1S/C18H22N4O3/c1-12(23)20-14-8-15(9-14)22-10-17(19-11-22)21-18(24)7-13-3-5-16(25-2)6-4-13/h3-6,10-11,14-15H,7-9H2,1-2H3,(H,20,23)(H,21,24)/t14-,15+
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n/an/a 9n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of CDK5/p25 by scintillation proximity assay

Bioorg Med Chem Lett 19: 5703-7 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.019
BindingDB Entry DOI: 10.7270/Q29G5P29
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 5


(Homo sapiens (Human))		BDBM50155236
PNG
(CHEMBL363954 | N-(5-Cyclobutyl-thiazol-2-yl)-2-qui...)
Show SMILES O=C(Cc1ccc2ncccc2c1)Nc1ncc(s1)C1CCC1
Show InChI InChI=1S/C18H17N3OS/c22-17(21-18-20-11-16(23-18)13-3-1-4-13)10-12-6-7-15-14(9-12)5-2-8-19-15/h2,5-9,11,13H,1,3-4,10H2,(H,20,21,22)
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n/an/a 10n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Concentration required for inhibition of cyclin-dependent kinase 5 was measured by scintillation proximity assay

Bioorg Med Chem Lett 14: 5521-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.006
BindingDB Entry DOI: 10.7270/Q2D50MFB
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))		BDBM50553649
PNG
(CHEMBL4753645)
Show SMILES CNc1nc(Nc2ccc(c(OC)c2)-n2cnc(C)n2)nc2C(C\C(=N/O)c12)c1ccc(F)cc1
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n/an/a 10n/an/an/an/an/an/a


TBA

Assay Description
Modulation of gamma secretase (unknown origin) assessed as inhibition of amyloid beta (1 to 42 residues) production

Citation and Details

Article DOI: 10.1016/j.bmcl.2020.127530
BindingDB Entry DOI: 10.7270/Q24X5CFF
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50012647
PNG
(CHEMBL2396989)
Show SMILES [H][C@@]12COC[C@@]1(N=C(N)SC2)c1cc(NC(=O)c2ccc(F)cn2)ccc1F |r,t:7|
Show InChI InChI=1S/C18H16F2N4O2S/c19-11-1-4-15(22-6-11)16(25)23-12-2-3-14(20)13(5-12)18-9-26-7-10(18)8-27-17(21)24-18/h1-6,10H,7-9H2,(H2,21,24)(H,23,25)/t10-,18-/m0/s1
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n/an/a 12n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of BACE1 (unknown origin)

Bioorg Med Chem Lett 26: 5729-5731 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.055
BindingDB Entry DOI: 10.7270/Q2W66NRR
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 5


(Homo sapiens (Human))		BDBM50155235
PNG
(CHEMBL186470 | N-(5-Cyclobutyl-thiazol-2-yl)-2-(2-...)
Show SMILES Cc1nc2ccc(CC(=O)Nc3ncc(s3)C3CCC3)cc2s1
Show InChI InChI=1S/C17H17N3OS2/c1-10-19-13-6-5-11(7-14(13)22-10)8-16(21)20-17-18-9-15(23-17)12-3-2-4-12/h5-7,9,12H,2-4,8H2,1H3,(H,18,20,21)
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n/an/a 12n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Concentration required for inhibition of cyclin-dependent kinase 5 was measured by scintillation proximity assay

Bioorg Med Chem Lett 14: 5521-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.006
BindingDB Entry DOI: 10.7270/Q2D50MFB
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 5


(Homo sapiens (Human))		BDBM50155230
PNG
(CHEMBL187903 | N-(5-Cyclobutyl-thiazol-2-yl)-2-(5,...)
Show SMILES Cc1cc2ncn(CC(=O)Nc3ncc(s3)C3CCC3)c2cc1C
Show InChI InChI=1S/C18H20N4OS/c1-11-6-14-15(7-12(11)2)22(10-20-14)9-17(23)21-18-19-8-16(24-18)13-4-3-5-13/h6-8,10,13H,3-5,9H2,1-2H3,(H,19,21,23)
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n/an/a 13n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Concentration required for inhibition of cyclin-dependent kinase 5 was measured by scintillation proximity assay

Bioorg Med Chem Lett 14: 5521-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.006
BindingDB Entry DOI: 10.7270/Q2D50MFB
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 5


(Homo sapiens (Human))		BDBM50155207
PNG
(1-(5-Cyclobutyl-thiazol-2-yl)-3-quinolin-5-yl-urea...)
Show SMILES O=C(Nc1ncc(s1)C1CCC1)Nc1cccc2ncccc12
Show InChI InChI=1S/C17H16N4OS/c22-16(21-17-19-10-15(23-17)11-4-1-5-11)20-14-8-2-7-13-12(14)6-3-9-18-13/h2-3,6-11H,1,4-5H2,(H2,19,20,21,22)
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n/an/a 13n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Concentration required for inhibition of cyclin-dependent kinase 5 was measured by scintillation proximity assay

Bioorg Med Chem Lett 14: 5521-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.006
BindingDB Entry DOI: 10.7270/Q2D50MFB
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 5


(Homo sapiens (Human))		BDBM50155237
PNG
(CHEMBL184404 | N-(5-Cyclobutyl-thiazol-2-yl)-2-iso...)
Show SMILES O=C(Cc1cccc2cnccc12)Nc1ncc(s1)C1CCC1
Show InChI InChI=1S/C18H17N3OS/c22-17(21-18-20-11-16(23-18)12-3-1-4-12)9-13-5-2-6-14-10-19-8-7-15(13)14/h2,5-8,10-12H,1,3-4,9H2,(H,20,21,22)
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n/an/a 13n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Concentration required for inhibition of cyclin-dependent kinase 5 was measured by scintillation proximity assay

Bioorg Med Chem Lett 14: 5521-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.006
BindingDB Entry DOI: 10.7270/Q2D50MFB
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))		BDBM50553648
PNG
(CHEMBL4757003)
Show SMILES CNc1nc(Nc2ccc(c(OC)c2)-n2cnc(C)n2)nc2[C@@H](CC(=O)c12)c1ccc(F)cc1 |r|
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n/an/a 14n/an/an/an/an/an/a


TBA

Assay Description
Modulation of gamma secretase (unknown origin) assessed as inhibition of amyloid beta (1 to 42 residues) production

Citation and Details

Article DOI: 10.1016/j.bmcl.2020.127530
BindingDB Entry DOI: 10.7270/Q24X5CFF
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 5 activator 1


(Homo sapiens (Human))		BDBM50415044
PNG
(CHEMBL569587)
Show SMILES O=C(Cc1cccc2ccccc12)Nc1cn(cn1)[C@@H]1C[C@@H](C1)NC(=O)c1ccccn1 |r,wU:21.26,19.21,(28.29,2.47,;29.63,3.24,;30.96,2.46,;30.96,.92,;32.28,.16,;32.28,-1.38,;30.94,-2.15,;29.61,-1.38,;28.29,-2.14,;26.96,-1.38,;26.96,.16,;28.29,.93,;29.62,.16,;29.63,4.78,;28.3,5.55,;27.07,4.63,;25.81,5.53,;26.27,7,;27.81,7.01,;24.35,5.04,;22.96,5.72,;22.28,4.34,;23.66,3.66,;20.95,3.56,;19.61,4.32,;19.6,5.86,;18.29,3.53,;16.95,4.29,;15.63,3.51,;15.64,1.97,;16.99,1.21,;18.31,2,)|
Show InChI InChI=1S/C25H23N5O2/c31-24(12-18-8-5-7-17-6-1-2-9-21(17)18)29-23-15-30(16-27-23)20-13-19(14-20)28-25(32)22-10-3-4-11-26-22/h1-11,15-16,19-20H,12-14H2,(H,28,32)(H,29,31)/t19-,20+
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n/an/a 14n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of CDK5/p25 by scintillation proximity assay

Bioorg Med Chem Lett 19: 5703-7 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.019
BindingDB Entry DOI: 10.7270/Q29G5P29
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2/G1/S-specific cyclin-E1


(Homo sapiens (Human))		BDBM50155235
PNG
(CHEMBL186470 | N-(5-Cyclobutyl-thiazol-2-yl)-2-(2-...)
Show SMILES Cc1nc2ccc(CC(=O)Nc3ncc(s3)C3CCC3)cc2s1
Show InChI InChI=1S/C17H17N3OS2/c1-10-19-13-6-5-11(7-14(13)22-10)8-16(21)20-17-18-9-15(23-17)12-3-2-4-12/h5-7,9,12H,2-4,8H2,1H3,(H,18,20,21)
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n/an/a 16n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Concentration required for inhibition of cyclin dependant kinase 2-cyclin E was measured by scintillation proximity assay

Bioorg Med Chem Lett 14: 5521-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.006
BindingDB Entry DOI: 10.7270/Q2D50MFB
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 5


(Homo sapiens (Human))		BDBM50155214
PNG
(CHEMBL186240 | N-(5-Cyclobutyl-thiazol-2-yl)-2-(1H...)
Show SMILES O=C(Cc1c[nH]c2ccccc12)Nc1ncc(s1)C1CCC1
Show InChI InChI=1S/C17H17N3OS/c21-16(8-12-9-18-14-7-2-1-6-13(12)14)20-17-19-10-15(22-17)11-4-3-5-11/h1-2,6-7,9-11,18H,3-5,8H2,(H,19,20,21)
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n/an/a 16n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Concentration required for inhibition of cyclin-dependent kinase 5 was measured by scintillation proximity assay

Bioorg Med Chem Lett 14: 5521-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.006
BindingDB Entry DOI: 10.7270/Q2D50MFB
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))		BDBM50553651
PNG
(CHEMBL4782161)
Show SMILES CNc1nc(Nc2ccc(c(OC)c2)-n2cnc(C)n2)nc2[C@@H](C[C@@H](O)c12)c1ccc(F)cc1 |r|
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n/an/a 17n/an/an/an/an/an/a


TBA

Assay Description
Modulation of gamma secretase (unknown origin) assessed as inhibition of amyloid beta (1 to 42 residues) production

Citation and Details

Article DOI: 10.1016/j.bmcl.2020.127530
BindingDB Entry DOI: 10.7270/Q24X5CFF
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50012647
PNG
(CHEMBL2396989)
Show SMILES [H][C@@]12COC[C@@]1(N=C(N)SC2)c1cc(NC(=O)c2ccc(F)cn2)ccc1F |r,t:7|
Show InChI InChI=1S/C18H16F2N4O2S/c19-11-1-4-15(22-6-11)16(25)23-12-2-3-14(20)13(5-12)18-9-26-7-10(18)8-27-17(21)24-18/h1-6,10H,7-9H2,(H2,21,24)(H,23,25)/t10-,18-/m0/s1
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n/an/a 20n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE1 by FRET assay

Bioorg Med Chem Lett 26: 5729-5731 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.055
BindingDB Entry DOI: 10.7270/Q2W66NRR
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50203710
PNG
(CHEMBL3891534)
Show SMILES [H][C@@]12CCO[C@@]1(N=C(N)SC2)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F |r,t:7|
Show InChI InChI=1S/C18H16ClFN4O2S/c19-11-1-4-15(22-8-11)16(25)23-12-2-3-14(20)13(7-12)18-10(5-6-26-18)9-27-17(21)24-18/h1-4,7-8,10H,5-6,9H2,(H2,21,24)(H,23,25)/t10-,18+/m0/s1
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n/an/a 20n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of BACE1 (unknown origin)

Bioorg Med Chem Lett 26: 5729-5731 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.055
BindingDB Entry DOI: 10.7270/Q2W66NRR
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 5


(Homo sapiens (Human))		BDBM50155225
PNG
(CHEMBL365855 | N-(5-Cyclobutyl-thiazol-2-yl)-2-phe...)
Show SMILES O=C(Cc1ccccc1)Nc1ncc(s1)C1CCC1
Show InChI InChI=1S/C15H16N2OS/c18-14(9-11-5-2-1-3-6-11)17-15-16-10-13(19-15)12-7-4-8-12/h1-3,5-6,10,12H,4,7-9H2,(H,16,17,18)
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n/an/a 25n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Concentration required for inhibition of cyclin-dependent kinase 5 was measured by scintillation proximity assay

Bioorg Med Chem Lett 14: 5521-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.006
BindingDB Entry DOI: 10.7270/Q2D50MFB
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2/G1/S-specific cyclin-E1


(Homo sapiens (Human))		BDBM50155236
PNG
(CHEMBL363954 | N-(5-Cyclobutyl-thiazol-2-yl)-2-qui...)
Show SMILES O=C(Cc1ccc2ncccc2c1)Nc1ncc(s1)C1CCC1
Show InChI InChI=1S/C18H17N3OS/c22-17(21-18-20-11-16(23-18)13-3-1-4-13)10-12-6-7-15-14(9-12)5-2-8-19-15/h2,5-9,11,13H,1,3-4,10H2,(H,20,21,22)
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n/an/a 26n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Concentration required for inhibition of cyclin dependant kinase 2-cyclin E was measured by scintillation proximity assay

Bioorg Med Chem Lett 14: 5521-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.006
BindingDB Entry DOI: 10.7270/Q2D50MFB
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2/G1/S-specific cyclin-E1


(Homo sapiens (Human))		BDBM50155230
PNG
(CHEMBL187903 | N-(5-Cyclobutyl-thiazol-2-yl)-2-(5,...)
Show SMILES Cc1cc2ncn(CC(=O)Nc3ncc(s3)C3CCC3)c2cc1C
Show InChI InChI=1S/C18H20N4OS/c1-11-6-14-15(7-12(11)2)22(10-20-14)9-17(23)21-18-19-8-16(24-18)13-4-3-5-13/h6-8,10,13H,3-5,9H2,1-2H3,(H,19,21,23)
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n/an/a 26n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Concentration required for inhibition of cyclin dependant kinase 2-cyclin E was measured by scintillation proximity assay

Bioorg Med Chem Lett 14: 5521-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.006
BindingDB Entry DOI: 10.7270/Q2D50MFB
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 5 activator 1


(Homo sapiens (Human))		BDBM50415042
PNG
(CHEMBL582813)
Show SMILES O=C(Cc1cccc2ccccc12)Nc1cn(cn1)[C@@H]1C[C@@H](C1)NC(=O)c1ccncc1 |r,wU:21.26,19.21,(31.19,-43.99,;32.52,-43.23,;33.86,-44,;33.85,-45.54,;35.18,-46.31,;35.18,-47.84,;33.84,-48.62,;32.5,-47.84,;31.18,-48.6,;29.86,-47.84,;29.86,-46.3,;31.19,-45.54,;32.51,-46.31,;32.53,-41.68,;31.2,-40.91,;29.96,-41.83,;28.71,-40.93,;29.17,-39.47,;30.71,-39.45,;27.25,-41.42,;25.86,-40.74,;25.17,-42.12,;26.55,-42.81,;23.85,-42.9,;22.51,-42.15,;22.49,-40.61,;21.18,-42.93,;19.85,-42.17,;18.52,-42.95,;18.54,-44.49,;19.89,-45.25,;21.21,-44.46,)|
Show InChI InChI=1S/C25H23N5O2/c31-24(12-19-6-3-5-17-4-1-2-7-22(17)19)29-23-15-30(16-27-23)21-13-20(14-21)28-25(32)18-8-10-26-11-9-18/h1-11,15-16,20-21H,12-14H2,(H,28,32)(H,29,31)/t20-,21+
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n/an/a 28n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of CDK5/p25 by scintillation proximity assay

Bioorg Med Chem Lett 19: 5703-7 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.019
BindingDB Entry DOI: 10.7270/Q29G5P29
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50169367
PNG
(CHEMBL3804970)
Show SMILES Cc1noc(C)c1[C@@H]1C[C@](C)(N=C(N)S1)c1cc(NC(=O)c2ccc(Cl)cn2)c(F)cc1F |r,t:12|
Show InChI InChI=1S/C22H20ClF2N5O2S/c1-10-19(11(2)32-30-10)18-8-22(3,29-21(26)33-18)13-6-17(15(25)7-14(13)24)28-20(31)16-5-4-12(23)9-27-16/h4-7,9,18H,8H2,1-3H3,(H2,26,29)(H,28,31)/t18-,22-/m0/s1
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n/an/a 31n/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in human H4 cells expressing APP751 Swedish mutant assessed as inhibition of amyloid beta 40 or amyloid beta 42 production incuba...

ACS Med Chem Lett 7: 271-6 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00432
BindingDB Entry DOI: 10.7270/Q2NS0WTZ
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))		BDBM50553647
PNG
(CHEMBL4793756)
Show SMILES CNc1nc(Nc2ccc(c(OC)c2)-n2cnc(C)n2)nc2[C@H](CCc12)c1ccc(F)cc1 |r|
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n/an/a 32n/an/an/an/an/an/a


TBA

Assay Description
Modulation of gamma secretase (unknown origin) assessed as inhibition of amyloid beta (1 to 42 residues) production

Citation and Details

Article DOI: 10.1016/j.bmcl.2020.127530
BindingDB Entry DOI: 10.7270/Q24X5CFF
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50203709
PNG
(CHEMBL3909581)
Show SMILES [H][C@@]12CCO[C@@]1(N=C(N)SC2)c1cc(NC(=O)c2ncc(Cl)cc2Cl)ccc1F |r,t:7|
Show InChI InChI=1S/C18H15Cl2FN4O2S/c19-10-5-13(20)15(23-7-10)16(26)24-11-1-2-14(21)12(6-11)18-9(3-4-27-18)8-28-17(22)25-18/h1-2,5-7,9H,3-4,8H2,(H2,22,25)(H,24,26)/t9-,18+/m0/s1
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n/an/a 33n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of BACE1 (unknown origin)

Bioorg Med Chem Lett 26: 5729-5731 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.055
BindingDB Entry DOI: 10.7270/Q2W66NRR
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2/G1/S-specific cyclin-E1


(Homo sapiens (Human))		BDBM50155231
PNG
(2-(1H-Benzoimidazol-5-yl)-N-(5-cyclobutyl-thiazol-...)
Show SMILES O=C(Cc1ccc2nc[nH]c2c1)Nc1ncc(s1)C1CCC1
Show InChI InChI=1S/C16H16N4OS/c21-15(7-10-4-5-12-13(6-10)19-9-18-12)20-16-17-8-14(22-16)11-2-1-3-11/h4-6,8-9,11H,1-3,7H2,(H,18,19)(H,17,20,21)
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n/an/a 33n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Concentration required for inhibition of cyclin dependant kinase 2-cyclin E was measured by scintillation proximity assay

Bioorg Med Chem Lett 14: 5521-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.006
BindingDB Entry DOI: 10.7270/Q2D50MFB
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50203708
PNG
(CHEMBL3919597)
Show SMILES [H][C@@]12CCO[C@@]1(N=C(N)SC2)c1cc(NC(=O)c2ccc(Br)cn2)ccc1F |r,t:7|
Show InChI InChI=1S/C18H16BrFN4O2S/c19-11-1-4-15(22-8-11)16(25)23-12-2-3-14(20)13(7-12)18-10(5-6-26-18)9-27-17(21)24-18/h1-4,7-8,10H,5-6,9H2,(H2,21,24)(H,23,25)/t10-,18+/m0/s1
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n/an/a 33n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of BACE1 (unknown origin)

Bioorg Med Chem Lett 26: 5729-5731 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.055
BindingDB Entry DOI: 10.7270/Q2W66NRR
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50203703
PNG
(CHEMBL3980733)
Show SMILES [H][C@@]12CCO[C@@]1(N=C(N)SC2)c1cc(NC(=O)c2ccc(cn2)C#N)ccc1F |r,t:7|
Show InChI InChI=1S/C19H16FN5O2S/c20-15-3-2-13(24-17(26)16-4-1-11(8-21)9-23-16)7-14(15)19-12(5-6-27-19)10-28-18(22)25-19/h1-4,7,9,12H,5-6,10H2,(H2,22,25)(H,24,26)/t12-,19+/m0/s1
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n/an/a 37n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of BACE1 (unknown origin)

Bioorg Med Chem Lett 26: 5729-5731 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.055
BindingDB Entry DOI: 10.7270/Q2W66NRR
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2/G1/S-specific cyclin-E1


(Homo sapiens (Human))		BDBM50155214
PNG
(CHEMBL186240 | N-(5-Cyclobutyl-thiazol-2-yl)-2-(1H...)
Show SMILES O=C(Cc1c[nH]c2ccccc12)Nc1ncc(s1)C1CCC1
Show InChI InChI=1S/C17H17N3OS/c21-16(8-12-9-18-14-7-2-1-6-13(12)14)20-17-19-10-15(22-17)11-4-3-5-11/h1-2,6-7,9-11,18H,3-5,8H2,(H,19,20,21)
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n/an/a 40n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Concentration required for inhibition of cyclin dependant kinase 2-cyclin E was measured by scintillation proximity assay

Bioorg Med Chem Lett 14: 5521-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.006
BindingDB Entry DOI: 10.7270/Q2D50MFB
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 5


(Homo sapiens (Human))		BDBM50155232
PNG
(1-(3H-Benzotriazol-4-yl)-3-(5-cyclobutyl-thiazol-2...)
Show SMILES O=C(Nc1ncc(s1)C1CCC1)Nc1cccc2nn[nH]c12
Show InChI InChI=1S/C14H14N6OS/c21-13(16-9-5-2-6-10-12(9)19-20-18-10)17-14-15-7-11(22-14)8-3-1-4-8/h2,5-8H,1,3-4H2,(H,18,19,20)(H2,15,16,17,21)
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n/an/a 41n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Concentration required for inhibition of cyclin-dependent kinase 5 was measured by scintillation proximity assay

Bioorg Med Chem Lett 14: 5521-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.006
BindingDB Entry DOI: 10.7270/Q2D50MFB
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2/G1/S-specific cyclin-E1


(Homo sapiens (Human))		BDBM50155207
PNG
(1-(5-Cyclobutyl-thiazol-2-yl)-3-quinolin-5-yl-urea...)
Show SMILES O=C(Nc1ncc(s1)C1CCC1)Nc1cccc2ncccc12
Show InChI InChI=1S/C17H16N4OS/c22-16(21-17-19-10-15(23-17)11-4-1-5-11)20-14-8-2-7-13-12(14)6-3-9-18-13/h2-3,6-11H,1,4-5H2,(H2,19,20,21,22)
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n/an/a 43n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Concentration required for inhibition of cyclin dependant kinase 2-cyclin E was measured by scintillation proximity assay

Bioorg Med Chem Lett 14: 5521-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.006
BindingDB Entry DOI: 10.7270/Q2D50MFB
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 5


(Homo sapiens (Human))		BDBM50155221
PNG
(1-(5-Cyclobutyl-thiazol-2-yl)-3-quinolin-6-yl-urea...)
Show SMILES O=C(Nc1ncc(s1)C1CCC1)Nc1ccc2ncccc2c1
Show InChI InChI=1S/C17H16N4OS/c22-16(21-17-19-10-15(23-17)11-3-1-4-11)20-13-6-7-14-12(9-13)5-2-8-18-14/h2,5-11H,1,3-4H2,(H2,19,20,21,22)
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n/an/a 44n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Concentration required for inhibition of cyclin-dependent kinase 5 was measured by scintillation proximity assay

Bioorg Med Chem Lett 14: 5521-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.006
BindingDB Entry DOI: 10.7270/Q2D50MFB
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 5


(Homo sapiens (Human))		BDBM50155222
PNG
(1-(5-Cyclobutyl-thiazol-2-yl)-3-isoquinolin-6-yl-u...)
Show SMILES O=C(Nc1ncc(s1)C1CCC1)Nc1ccc2cnccc2c1
Show InChI InChI=1S/C17H16N4OS/c22-16(21-17-19-10-15(23-17)11-2-1-3-11)20-14-5-4-13-9-18-7-6-12(13)8-14/h4-11H,1-3H2,(H2,19,20,21,22)
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n/an/a 44n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Concentration required for inhibition of cyclin-dependent kinase 5 was measured by scintillation proximity assay

Bioorg Med Chem Lett 14: 5521-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.006
BindingDB Entry DOI: 10.7270/Q2D50MFB
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 5 activator 1


(Homo sapiens (Human))		BDBM50415026
PNG
(CHEMBL571565)
Show SMILES O=C(Cc1cccc2ccccc12)Nc1cn(cn1)C1CCC1
Show InChI InChI=1S/C19H19N3O/c23-19(21-18-12-22(13-20-18)16-8-4-9-16)11-15-7-3-6-14-5-1-2-10-17(14)15/h1-3,5-7,10,12-13,16H,4,8-9,11H2,(H,21,23)
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n/an/a 46n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of CDK5/p25 by scintillation proximity assay

Bioorg Med Chem Lett 19: 5703-7 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.019
BindingDB Entry DOI: 10.7270/Q29G5P29
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 5 activator 1


(Homo sapiens (Human))		BDBM50415043
PNG
(CHEMBL569586)
Show SMILES O=C(Cc1cccc2ccccc12)Nc1cn(cn1)[C@@H]1C[C@@H](C1)NC(=O)c1cccnc1 |r,wU:21.26,19.21,(3.14,2.57,;4.48,3.33,;5.81,2.56,;5.8,1.02,;7.13,.25,;7.13,-1.29,;5.79,-2.06,;4.46,-1.28,;3.13,-2.05,;1.81,-1.28,;1.81,.26,;3.14,1.02,;4.46,.25,;4.48,4.87,;3.15,5.65,;1.91,4.73,;.66,5.62,;1.12,7.09,;2.66,7.11,;-.8,5.13,;-2.19,5.82,;-2.88,4.44,;-1.5,3.75,;-4.2,3.65,;-5.54,4.41,;-5.56,5.95,;-6.87,3.63,;-8.2,4.39,;-9.53,3.61,;-9.51,2.07,;-8.16,1.31,;-6.84,2.09,)|
Show InChI InChI=1S/C25H23N5O2/c31-24(11-18-7-3-6-17-5-1-2-9-22(17)18)29-23-15-30(16-27-23)21-12-20(13-21)28-25(32)19-8-4-10-26-14-19/h1-10,14-16,20-21H,11-13H2,(H,28,32)(H,29,31)/t20-,21+
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n/an/a 46n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of CDK5/p25 by scintillation proximity assay

Bioorg Med Chem Lett 19: 5703-7 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.019
BindingDB Entry DOI: 10.7270/Q29G5P29
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 5


(Homo sapiens (Human))		BDBM50155220
PNG
(CHEMBL364338 | N-(5-Cyclobutyl-thiazol-2-yl)-2-ind...)
Show SMILES O=C(Cn1ccc2ccccc12)Nc1ncc(s1)C1CCC1
Show InChI InChI=1S/C17H17N3OS/c21-16(11-20-9-8-12-4-1-2-7-14(12)20)19-17-18-10-15(22-17)13-5-3-6-13/h1-2,4,7-10,13H,3,5-6,11H2,(H,18,19,21)
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n/an/a 48n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Concentration required for inhibition of cyclin-dependent kinase 5 was measured by scintillation proximity assay

Bioorg Med Chem Lett 14: 5521-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.006
BindingDB Entry DOI: 10.7270/Q2D50MFB
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2/G1/S-specific cyclin-E1


(Homo sapiens (Human))		BDBM50155213
PNG
(1-(5-Cyclobutyl-thiazol-2-yl)-3-isoquinolin-8-yl-u...)
Show SMILES O=C(Nc1ncc(s1)C1CCC1)Nc1cccc2ccncc12
Show InChI InChI=1S/C17H16N4OS/c22-16(21-17-19-10-15(23-17)12-4-1-5-12)20-14-6-2-3-11-7-8-18-9-13(11)14/h2-3,6-10,12H,1,4-5H2,(H2,19,20,21,22)
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n/an/a 55n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Concentration required for inhibition of cyclin dependant kinase 2-cyclin E was measured by scintillation proximity assay

Bioorg Med Chem Lett 14: 5521-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.006
BindingDB Entry DOI: 10.7270/Q2D50MFB
More data for this
Ligand-Target Pair
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