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Compile Data Set for Download or QSAR

Found 3216 hits with Last Name = 'machacek' and Initial = 'm'   
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
E3 ubiquitin-protein ligase Mdm2


(Homo sapiens (Human))		BDBM50433561
PNG
(CHEMBL2381408)
Show SMILES CC(C)(C)C[C@@H]1N[C@H]([C@H](c2cccc(Cl)c2F)[C@]11C(=O)Nc2cc(Cl)ccc12)C(=O)N[C@H]1CC[C@H](O)CC1 |r,wU:8.8,5.4,31.34,wD:17.29,7.31,34.38,(40.88,-57.18,;39.34,-57.18,;38.57,-58.51,;40.11,-58.5,;38.57,-55.84,;37.04,-55.84,;37.52,-54.37,;36.27,-53.47,;35.03,-54.37,;33.51,-54.09,;32.52,-55.27,;31.01,-54.99,;30.49,-53.53,;31.49,-52.36,;30.98,-50.9,;33,-52.64,;34.01,-51.48,;35.49,-55.84,;36.38,-57.1,;37.93,-57.11,;35.48,-58.34,;34.01,-57.86,;32.69,-58.61,;31.36,-57.84,;30.03,-58.6,;31.37,-56.3,;32.71,-55.54,;34.03,-56.32,;36.26,-51.93,;34.93,-51.16,;37.6,-51.15,;37.6,-49.61,;36.26,-48.86,;36.26,-47.31,;37.6,-46.54,;37.6,-45,;38.93,-47.32,;38.93,-48.85,)|
Show InChI InChI=1S/C29H34Cl2FN3O3/c1-28(2,3)14-22-29(19-12-7-15(30)13-21(19)34-27(29)38)23(18-5-4-6-20(31)24(18)32)25(35-22)26(37)33-16-8-10-17(36)11-9-16/h4-7,12-13,16-17,22-23,25,35-36H,8-11,14H2,1-3H3,(H,33,37)(H,34,38)/t16-,17-,22-,23-,25+,29+/m0/s1
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 0.880n/an/an/an/an/an/an/an/a


TBA

Assay Description
Binding affinity to recombinant human His6-tagged HDM2 (1 to 118 residues) assessed as reduction in PMDM6-F binding incubated for 15 to 30 mins by fl...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01524
BindingDB Entry DOI: 10.7270/Q2Z03D1V
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
cGMP-dependent 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))		BDBM50444037
PNG
(CHEMBL3092564 | US8680116, 1-15)
Show SMILES O=c1[nH]c2ccc(cc2c(OCC2CCNCC2)c1-c1cccs1)C#Cc1cccnc1
Show InChI InChI=1S/C26H23N3O2S/c30-26-24(23-4-2-14-32-23)25(31-17-20-9-12-27-13-10-20)21-15-18(7-8-22(21)29-26)5-6-19-3-1-11-28-16-19/h1-4,7-8,11,14-16,20,27H,9-10,12-13,17H2,(H,29,30)
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 1.30n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The activity of the compounds in accordance with the present invention as PDE2 inhibitors may be readily determined using a fluorescence polarization...

US Patent US8680116 (2014)


BindingDB Entry DOI: 10.7270/Q2N29VM1
More data for this
Ligand-Target Pair
cGMP-dependent 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))		BDBM119685
PNG
(US8680116, 1-57)
Show SMILES CC(C)(O)C#Cc1ccc2[nH]c(=O)c(-c3cccs3)c(OCC3CCOCC3)c2c1
Show InChI InChI=1S/C24H25NO4S/c1-24(2,27)10-7-16-5-6-19-18(14-16)22(29-15-17-8-11-28-12-9-17)21(23(26)25-19)20-4-3-13-30-20/h3-6,13-14,17,27H,8-9,11-12,15H2,1-2H3,(H,25,26)
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 1.80n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The activity of the compounds in accordance with the present invention as PDE2 inhibitors may be readily determined using a fluorescence polarization...

US Patent US8680116 (2014)


BindingDB Entry DOI: 10.7270/Q2N29VM1
More data for this
Ligand-Target Pair
cGMP-dependent 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))		BDBM119686
PNG
(US8680116, 1-63)
Show SMILES COc1cc2[nH]c(=O)c(-c3cccs3)c(-c3cccc(c3)-c3ccccn3)c2cc1OC
Show InChI InChI=1S/C26H20N2O3S/c1-30-21-14-18-20(15-22(21)31-2)28-26(29)25(23-10-6-12-32-23)24(18)17-8-5-7-16(13-17)19-9-3-4-11-27-19/h3-15H,1-2H3,(H,28,29)
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 34n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The activity of the compounds in accordance with the present invention as PDE2 inhibitors may be readily determined using a fluorescence polarization...

US Patent US8680116 (2014)


BindingDB Entry DOI: 10.7270/Q2N29VM1
More data for this
Ligand-Target Pair
cGMP-dependent 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))		BDBM119682
PNG
(US8680116, 1-23)
Show SMILES CN1CCC(COc2c(-c3cccs3)c(=O)[nH]c3ccc(cc23)C#Cc2cccnc2)CC1
Show InChI InChI=1S/C27H25N3O2S/c1-30-13-10-21(11-14-30)18-32-26-22-16-19(6-7-20-4-2-12-28-17-20)8-9-23(22)29-27(31)25(26)24-5-3-15-33-24/h2-5,8-9,12,15-17,21H,10-11,13-14,18H2,1H3,(H,29,31)
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 62n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The activity of the compounds in accordance with the present invention as PDE2 inhibitors may be readily determined using a fluorescence polarization...

US Patent US8680116 (2014)


BindingDB Entry DOI: 10.7270/Q2N29VM1
More data for this
Ligand-Target Pair
cGMP-dependent 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))		BDBM119680
PNG
(US8680116, 1-13)
Show SMILES CN1CCC(COc2c(-c3cccs3)c(=O)[nH]c3ccc(Br)cc23)CC1
Show InChI InChI=1S/C20H21BrN2O2S/c1-23-8-6-13(7-9-23)12-25-19-15-11-14(21)4-5-16(15)22-20(24)18(19)17-3-2-10-26-17/h2-5,10-11,13H,6-9,12H2,1H3,(H,22,24)
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 73n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The activity of the compounds in accordance with the present invention as PDE2 inhibitors may be readily determined using a fluorescence polarization...

US Patent US8680116 (2014)


BindingDB Entry DOI: 10.7270/Q2N29VM1
More data for this
Ligand-Target Pair
cGMP-dependent 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))		BDBM119687
PNG
(US8680116, 1-85)
Show SMILES COc1cc2[nH]c(=O)c(-c3cccs3)c(-c3cccc(c3)C3CCCC3)c2cc1OC
Show InChI InChI=1S/C26H25NO3S/c1-29-21-14-19-20(15-22(21)30-2)27-26(28)25(23-11-6-12-31-23)24(19)18-10-5-9-17(13-18)16-7-3-4-8-16/h5-6,9-16H,3-4,7-8H2,1-2H3,(H,27,28)
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 110n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The activity of the compounds in accordance with the present invention as PDE2 inhibitors may be readily determined using a fluorescence polarization...

US Patent US8680116 (2014)


BindingDB Entry DOI: 10.7270/Q2N29VM1
More data for this
Ligand-Target Pair
cGMP-dependent 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))		BDBM119683
PNG
(US8680116, 1-48)
Show SMILES O=c1[nH]c2ccc(cc2c(OCc2ccccn2)c1-c1cccs1)-c1ccncc1
Show InChI InChI=1S/C24H17N3O2S/c28-24-22(21-5-3-13-30-21)23(29-15-18-4-1-2-10-26-18)19-14-17(6-7-20(19)27-24)16-8-11-25-12-9-16/h1-14H,15H2,(H,27,28)
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 160n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The activity of the compounds in accordance with the present invention as PDE2 inhibitors may be readily determined using a fluorescence polarization...

US Patent US8680116 (2014)


BindingDB Entry DOI: 10.7270/Q2N29VM1
More data for this
Ligand-Target Pair
cGMP-dependent 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))		BDBM119681
PNG
(US8680116, 1-18)
Show SMILES COc1cc2[nH]c(=O)c(-c3cccs3)c(-c3cccc(c3)C#N)c2cc1-c1ccccc1
Show InChI InChI=1S/C27H18N2O2S/c1-31-23-15-22-21(14-20(23)18-8-3-2-4-9-18)25(19-10-5-7-17(13-19)16-28)26(27(30)29-22)24-11-6-12-32-24/h2-15H,1H3,(H,29,30)
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 200n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The activity of the compounds in accordance with the present invention as PDE2 inhibitors may be readily determined using a fluorescence polarization...

US Patent US8680116 (2014)


BindingDB Entry DOI: 10.7270/Q2N29VM1
More data for this
Ligand-Target Pair
Prostaglandin D2 receptor


(Homo sapiens (Human))		BDBM50460673
PNG
(CHEMBL4229054)
Show SMILES C[C@H](c1ccc(cc1)C(F)(F)F)n1c2[C@H](CC(O)=O)CCCc2c2cc(F)cc(c12)S(C)(=O)=O |r|
Show InChI InChI=1S/C24H23F4NO4S/c1-13(14-6-8-16(9-7-14)24(26,27)28)29-22-15(10-21(30)31)4-3-5-18(22)19-11-17(25)12-20(23(19)29)34(2,32)33/h6-9,11-13,15H,3-5,10H2,1-2H3,(H,30,31)/t13-,15+/m1/s1
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 674n/an/an/an/an/an/an/an/a



Merck & Co. Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at DP1 receptor (unknown origin)

Bioorg Med Chem Lett 28: 1122-1126 (2018)


Article DOI: 10.1016/j.bmcl.2018.01.039
BindingDB Entry DOI: 10.7270/Q2QV3Q4C
More data for this
Ligand-Target Pair
Prostaglandin D2 receptor


(Homo sapiens (Human))		BDBM50460670
PNG
(CHEMBL4228792)
Show SMILES C[C@H](c1ccc(Cl)cc1)n1c2[C@H](CC(O)=O)CCCc2c2cc(F)cc(c12)S(C)(=O)=O |r|
Show InChI InChI=1S/C23H23ClFNO4S/c1-13(14-6-8-16(24)9-7-14)26-22-15(10-21(27)28)4-3-5-18(22)19-11-17(25)12-20(23(19)26)31(2,29)30/h6-9,11-13,15H,3-5,10H2,1-2H3,(H,27,28)/t13-,15+/m1/s1
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 873n/an/an/an/an/an/an/an/a



Merck & Co. Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at DP1 receptor (unknown origin)

Bioorg Med Chem Lett 28: 1122-1126 (2018)


Article DOI: 10.1016/j.bmcl.2018.01.039
BindingDB Entry DOI: 10.7270/Q2QV3Q4C
More data for this
Ligand-Target Pair
cGMP-dependent 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))		BDBM119684
PNG
(US8680116, 1-51)
Show SMILES Brc1ccc2[nH]c(=O)c(-c3cccs3)c(\C=C\c3ccccn3)c2c1
Show InChI InChI=1S/C20H13BrN2OS/c21-13-6-9-17-16(12-13)15(8-7-14-4-1-2-10-22-14)19(20(24)23-17)18-5-3-11-25-18/h1-12H,(H,23,24)/b8-7+
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 900n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The activity of the compounds in accordance with the present invention as PDE2 inhibitors may be readily determined using a fluorescence polarization...

US Patent US8680116 (2014)


BindingDB Entry DOI: 10.7270/Q2N29VM1
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase Mdm2 [17-125]


(Homo sapiens (Human))		BDBM227653
PNG
(3-{6-(5-chloropyridin-3- yl)-8-[1-(2,6- difluoroph...)
Show SMILES C[C@H]1CC[C@H](Cn2c(nc3nc(nc(-c4cncc(Cl)c4)c23)-c2noc(=O)[nH]2)C(C)(F)c2c(F)cccc2F)CC1 |r,wU:4.4,wD:1.0,(7.09,-3.69,;5.6,-3.29,;5.21,-1.81,;3.72,-1.41,;2.63,-2.5,;1.14,-2.1,;.74,-.61,;1.65,.64,;.74,1.88,;-.72,1.41,;-2.05,2.18,;-3.39,1.41,;-3.39,-.13,;-2.05,-.9,;-2.05,-2.44,;-.72,-3.21,;-.72,-4.75,;-2.05,-5.52,;-3.39,-4.75,;-4.72,-5.52,;-3.39,-3.21,;-.72,-.13,;-4.72,2.18,;-6.19,1.7,;-7.09,2.95,;-6.19,4.19,;-6.96,5.52,;-4.72,3.72,;3.31,.64,;4.08,-.7,;4.85,.64,;4.08,1.97,;3.31,3.3,;1.77,3.3,;4.08,4.64,;5.62,4.64,;6.39,3.3,;5.62,1.97,;6.39,.64,;3.03,-3.98,;4.52,-4.38,)|
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n/an/a 0.156n/an/an/an/an/a25



Merck Sharp & Dohme Corp.

US Patent


Assay Description
An HDM2 FRET assay was developed to assess the compounds' inhibitory activity towards binding of p53 protein. A truncated version of HDM2 with re...

US Patent US9540377 (2017)


BindingDB Entry DOI: 10.7270/Q2RF5X1F
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase Mdm2 [17-125]


(Homo sapiens (Human))		BDBM227651
PNG
(6-(5-chloropyridin-3-yl)- 8-[1-fluoro-1-(2- fluoro...)
Show SMILES C[C@H]1CC[C@H](Cn2c(nc3nc(nc(-c4cncc(Cl)c4)c23)C(O)=O)C(C)(F)c2ccccc2F)CC1 |r,wU:4.4,wD:1.0,(6.57,-3.25,;5.09,-2.85,;4.69,-1.36,;3.2,-.96,;2.11,-2.05,;.62,-1.65,;.23,-.17,;1.13,1.08,;.23,2.33,;-1.24,1.85,;-2.57,2.62,;-3.91,1.85,;-3.91,.31,;-2.57,-.46,;-2.57,-2,;-1.24,-2.77,;-1.24,-4.31,;-2.57,-5.08,;-3.91,-4.31,;-5.24,-5.08,;-3.91,-2.77,;-1.24,.31,;-5.24,2.62,;-6.57,1.85,;-5.24,4.16,;2.8,1.08,;3.57,-.25,;4.34,1.08,;3.57,2.41,;5.11,2.41,;5.88,3.75,;5.11,5.08,;3.57,5.08,;2.8,3.75,;1.26,3.75,;2.51,-3.54,;4,-3.94,)|
Show InChI InChI=1S/C27H26ClF2N5O2/c1-15-7-9-16(10-8-15)14-35-22-21(17-11-18(28)13-31-12-17)32-24(25(36)37)33-23(22)34-26(35)27(2,30)19-5-3-4-6-20(19)29/h3-6,11-13,15-16H,7-10,14H2,1-2H3,(H,36,37)/t15-,16-,27?
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n/an/a 0.176n/an/an/an/an/a25



Merck Sharp & Dohme Corp.

US Patent


Assay Description
An HDM2 FRET assay was developed to assess the compounds' inhibitory activity towards binding of p53 protein. A truncated version of HDM2 with re...

US Patent US9540377 (2017)


BindingDB Entry DOI: 10.7270/Q2RF5X1F
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase Mdm2 [17-125]


(Homo sapiens (Human))		BDBM223046
PNG
(6-{[(1r)-1- cyclobutylethyl]amino}- 7-[(trans-4- m...)
Show SMILES C[C@@H](Nc1nc(nc2nc(N3CCOC[C@H]3c3ccccc3)n(C[C@H]3CC[C@H](C)CC3)c12)C(O)=O)C1CCC1 |r,wU:1.0,27.29,wD:24.25,15.16,(-5.24,-1.96,;-3.91,-2.73,;-2.57,-1.96,;-2.57,-.42,;-3.91,.35,;-3.91,1.89,;-2.57,2.66,;-1.24,1.89,;.23,2.36,;1.13,1.12,;2.67,1.12,;3.44,-.22,;4.98,-.22,;5.75,1.12,;4.98,2.45,;3.44,2.45,;2.67,3.78,;3.44,5.12,;2.67,6.45,;1.13,6.45,;.36,5.12,;1.13,3.78,;.23,-.13,;.62,-1.62,;2.11,-2.02,;2.51,-3.5,;4,-3.9,;5.09,-2.81,;6.57,-3.21,;4.69,-1.32,;3.2,-.93,;-1.24,.35,;-5.24,2.66,;-6.57,1.89,;-5.24,4.2,;-3.91,-4.27,;-5,-5.36,;-3.91,-6.45,;-2.82,-5.36,)|
Show InChI InChI=1S/C30H40N6O3/c1-19-11-13-21(14-12-19)17-36-25-26(31-20(2)22-9-6-10-22)32-28(29(37)38)33-27(25)34-30(36)35-15-16-39-18-24(35)23-7-4-3-5-8-23/h3-5,7-8,19-22,24H,6,9-18H2,1-2H3,(H,37,38)(H,31,32,33)/t19-,20-,21-,24+/m1/s1
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n/an/a 0.202n/an/an/an/an/a25



Merck Sharp & Dohme Corp.

US Patent


Assay Description
An HDM2 FRET assay was developed to assess the compounds' inhibitory activity towards binding of p53 protein. A truncated version of HDM2 with re...

US Patent US9540377 (2017)


BindingDB Entry DOI: 10.7270/Q2RF5X1F
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase Mdm2 [17-125]


(Homo sapiens (Human))		BDBM224125
PNG
(3-{6-[3-chloro-5- (hydroxymethyl)phen- yl]-7-[(tra...)
Show SMILES C[C@H]1CC[C@H](Cn2c(nc3nc(nc(-c4cc(Cl)cc(CO)c4)c23)-c2noc(=O)[nH]2)N2CCOC[C@H]2c2ccccc2)CC1 |r,wU:4.4,wD:1.0,35.40,(7.86,-3.92,;6.37,-3.52,;5.98,-2.03,;4.49,-1.63,;3.4,-2.72,;1.91,-2.32,;1.51,-.83,;2.42,.41,;1.51,1.66,;.05,1.18,;-1.28,1.95,;-2.62,1.18,;-2.62,-.36,;-1.28,-1.13,;-1.28,-2.67,;-2.62,-3.44,;-2.62,-4.98,;-3.95,-5.75,;-1.28,-5.75,;.05,-4.98,;1.38,-5.75,;2.72,-4.98,;.05,-3.44,;.05,-.36,;-3.95,1.95,;-3.95,3.49,;-5.42,3.97,;-6.32,2.72,;-7.86,2.72,;-5.42,1.48,;3.96,.41,;4.73,-.92,;6.27,-.92,;7.04,.41,;6.27,1.75,;4.73,1.75,;3.96,3.08,;4.73,4.41,;3.96,5.75,;2.42,5.75,;1.65,4.41,;2.42,3.08,;3.8,-4.21,;5.29,-4.61,)|
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US Patent
n/an/a 0.205n/an/an/an/an/a25



Merck Sharp & Dohme Corp.

US Patent


Assay Description
An HDM2 FRET assay was developed to assess the compounds' inhibitory activity towards binding of p53 protein. A truncated version of HDM2 with re...

US Patent US9540377 (2017)


BindingDB Entry DOI: 10.7270/Q2RF5X1F
More data for this
Ligand-Target Pair
Methylosome protein 50/Protein arginine N-methyltransferase 5


(Homo sapiens (Human))		BDBM515298
PNG
(US11098059, Example 2 | US11098059, Example 6)
Show SMILES CC[C@H]1CN(C[C@H](O)[C@@H]2Cc3ccccc3CN2)C(=O)c2ccc(Br)cc12 |r|
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TBA

Assay Description
In this assay, the potency (IC50) of each compound was determined from a twenty-point (1:2 serial dilution; top compound concentration of 100000 nM) ...

Citation and Details

BindingDB Entry DOI: 10.7270/Q26D5X5X
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase Mdm2 [17-125]


(Homo sapiens (Human))		BDBM224261
PNG
(3-{8-[(2r)-4-acetyl- 2-phenylpiperazin-1- yl]-6-{[...)
Show SMILES C[C@@H](Nc1nc(nc2nc(N3CCN(C[C@H]3c3ccccc3)C(C)=O)n(C[C@H]3CC[C@H](C)CC3)c12)-c1noc(=O)[nH]1)C1CCC1 |r,wU:1.0,27.28,wD:30.32,15.16,(-5.47,-1.96,;-4.13,-2.73,;-2.8,-1.96,;-2.8,-.42,;-4.13,.35,;-4.13,1.89,;-2.8,2.66,;-1.46,1.89,;0,2.36,;.91,1.12,;2.45,1.12,;3.22,-.22,;4.76,-.22,;5.53,1.12,;4.76,2.45,;3.22,2.45,;2.45,3.78,;3.22,5.12,;2.45,6.45,;.91,6.45,;.14,5.12,;.91,3.78,;7.07,1.12,;7.84,2.45,;7.84,-.22,;0,-.13,;.4,-1.62,;1.89,-2.02,;2.98,-.93,;4.46,-1.32,;4.86,-2.81,;6.35,-3.21,;3.77,-3.9,;2.28,-3.5,;-1.46,.35,;-5.47,2.66,;-6.93,2.18,;-7.84,3.43,;-6.93,4.67,;-7.7,6.01,;-5.47,4.2,;-4.13,-4.27,;-5.22,-5.36,;-4.13,-6.45,;-3.04,-5.36,)|
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n/an/a 0.215n/an/an/an/an/a25



Merck Sharp & Dohme Corp.

US Patent


Assay Description
An HDM2 FRET assay was developed to assess the compounds' inhibitory activity towards binding of p53 protein. A truncated version of HDM2 with re...

US Patent US9540377 (2017)


BindingDB Entry DOI: 10.7270/Q2RF5X1F
More data for this
Ligand-Target Pair
Methylosome protein 50/Protein arginine N-methyltransferase 5


(Homo sapiens (Human))		BDBM515310
PNG
(US11098059, Example 14)
Show SMILES CC[C@H]1CN(C[C@H](O)[C@@H]2Cc3ccccc3CN2)C(=O)c2ccc(cc12)C(=O)N1C2CCC1COC2 |r|
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TBA

Assay Description
In this assay, the potency (IC50) of each compound was determined from a twenty-point (1:2 serial dilution; top compound concentration of 100000 nM) ...

Citation and Details

BindingDB Entry DOI: 10.7270/Q26D5X5X
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase Mdm2 [17-125]


(Homo sapiens (Human))		BDBM227665
PNG
(5-{6-(5-chloropyridin-3- yl)-8-[1-(2,6- difluoroph...)
Show SMILES C[C@H]1CC[C@H](Cn2c(nc3nc(nc(-c4cncc(Cl)c4)c23)-c2n[nH]c(=O)o2)C(C)(F)c2c(F)cccc2F)CC1 |r,wU:4.4,wD:1.0,(7.09,-3.69,;5.6,-3.29,;5.21,-1.81,;3.72,-1.41,;2.63,-2.5,;1.14,-2.1,;.74,-.61,;1.65,.64,;.74,1.88,;-.72,1.41,;-2.05,2.18,;-3.39,1.41,;-3.39,-.13,;-2.05,-.9,;-2.05,-2.44,;-.72,-3.21,;-.72,-4.75,;-2.05,-5.52,;-3.39,-4.75,;-4.72,-5.52,;-3.39,-3.21,;-.72,-.13,;-4.72,2.18,;-6.19,1.7,;-7.09,2.95,;-6.19,4.19,;-6.96,5.52,;-4.72,3.72,;3.19,.64,;3.96,-.7,;4.73,.64,;3.96,1.97,;3.19,3.3,;1.65,3.3,;3.96,4.64,;5.5,4.64,;6.27,3.3,;5.5,1.97,;6.27,.64,;3.03,-3.98,;4.52,-4.38,)|
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
An HDM2 FRET assay was developed to assess the compounds' inhibitory activity towards binding of p53 protein. A truncated version of HDM2 with re...

US Patent US9540377 (2017)


BindingDB Entry DOI: 10.7270/Q2RF5X1F
More data for this
Ligand-Target Pair
Methylosome protein 50/Protein arginine N-methyltransferase 5


(Homo sapiens (Human))		BDBM515307
PNG
(6'-(1-cyclopropyl-1H-1,2,4- triazol-5-yl)-2'-{(2R)...)
Show SMILES O[C@H](CN1CC2(CCC2)c2cc(ccc2C1=O)-c1ncnn1C1CC1)[C@@H]1Cc2ccccc2CN1 |r|
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TBA

Assay Description
In this assay, the potency (IC50) of each compound was determined from a twenty-point (1:2 serial dilution; top compound concentration of 100000 nM) ...

Citation and Details

BindingDB Entry DOI: 10.7270/Q26D5X5X
More data for this
Ligand-Target Pair
Methylosome protein 50/Protein arginine N-methyltransferase 5


(Homo sapiens (Human))		BDBM515299
PNG
(US11098059, Example 3 | US11098059, Example 7)
Show SMILES CC[C@@H]1CN(C[C@@H](O)[C@@H]2Cc3ccccc3CN2)C(=O)c2ccc(Br)cc12 |r|
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TBA

Assay Description
In this assay, the potency (IC50) of each compound was determined from a twenty-point (1:2 serial dilution; top compound concentration of 100000 nM) ...

Citation and Details

BindingDB Entry DOI: 10.7270/Q26D5X5X
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase Mdm2 [17-125]


(Homo sapiens (Human))		BDBM227683
PNG
(3-{6-(5-chloropyridin-3- yl)-8-[1-fluoro-1-(3- flu...)
Show SMILES C[C@H]1CC[C@H](Cn2c(nc3nc(nc(-c4cncc(Cl)c4)c23)-c2noc(=O)[nH]2)C(C)(F)c2ncccc2F)CC1 |r,wU:4.4,wD:1.0,(7.09,-3.69,;5.6,-3.29,;5.21,-1.81,;3.72,-1.41,;2.63,-2.5,;1.14,-2.1,;.74,-.61,;1.65,.64,;.74,1.88,;-.72,1.41,;-2.05,2.18,;-3.39,1.41,;-3.39,-.13,;-2.05,-.9,;-2.05,-2.44,;-3.39,-3.21,;-3.39,-4.75,;-2.05,-5.52,;-.72,-4.75,;.61,-5.52,;-.72,-3.21,;-.72,-.13,;-4.72,2.18,;-6.19,1.7,;-7.09,2.95,;-6.19,4.19,;-6.96,5.52,;-4.72,3.72,;3.19,.64,;4.73,.64,;3.96,-.7,;3.96,1.97,;5.5,1.97,;6.27,3.3,;5.5,4.64,;3.96,4.64,;3.19,3.3,;1.65,3.3,;3.03,-3.98,;4.52,-4.38,)|
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
An HDM2 FRET assay was developed to assess the compounds' inhibitory activity towards binding of p53 protein. A truncated version of HDM2 with re...

US Patent US9540377 (2017)


BindingDB Entry DOI: 10.7270/Q2RF5X1F
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase Mdm2 [17-125]


(Homo sapiens (Human))		BDBM223705
PNG
(3-(6-{[(1r)-1- cyclobutylethyl]amino}- 8- (hexahyd...)
Show SMILES C[C@@H](Nc1nc(nc2nc(N3CCOC4CCCC34)n(C[C@H]3CC[C@H](C)CC3)c12)-c1noc(=O)[nH]1)C1CCC1 |r,wU:1.0,21.22,wD:24.26,(-4.51,-1.47,;-3.18,-2.24,;-1.85,-1.47,;-1.85,.07,;-3.18,.84,;-3.18,2.38,;-1.85,3.15,;-.51,2.38,;.95,2.86,;1.86,1.61,;3.4,1.61,;4.17,.28,;5.71,.28,;6.48,1.61,;5.71,2.95,;6.18,4.41,;4.94,5.32,;3.69,4.41,;4.17,2.95,;.95,.37,;1.35,-1.12,;2.84,-1.52,;3.93,-.43,;5.41,-.83,;5.81,-2.31,;7.3,-2.71,;4.72,-3.4,;3.24,-3,;-.51,.84,;-4.51,3.15,;-5.76,2.25,;-7.01,3.15,;-6.53,4.62,;-7.3,5.95,;-4.99,4.62,;-3.18,-3.78,;-4.27,-4.86,;-3.18,-5.95,;-2.09,-4.86,)|
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
An HDM2 FRET assay was developed to assess the compounds' inhibitory activity towards binding of p53 protein. A truncated version of HDM2 with re...

US Patent US9540377 (2017)


BindingDB Entry DOI: 10.7270/Q2RF5X1F
More data for this
Ligand-Target Pair
Methylosome protein 50/Protein arginine N-methyltransferase 5


(Homo sapiens (Human))		BDBM515323
PNG
(6-(hexahydro-3,6- epiminofuro[3,2-b]furan- 7-carbo...)
Show SMILES CC1(C)CN(C[C@@H](O)[C@@H]2Cc3ccccc3CN2)C(=O)c2ccc(cc12)C(=O)N1C2COC3C1COC23 |r,TLB:26:28:30.31:36,30:29:32:34.35,31:32:28.29:34.35,THB:26:28:32:34.35,34:33:30.31:36,35:36:30.31:33.28|
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TBA

Assay Description
In this assay, the potency (IC50) of each compound was determined from a twenty-point (1:2 serial dilution; top compound concentration of 100000 nM) ...

Citation and Details

BindingDB Entry DOI: 10.7270/Q26D5X5X
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase Mdm2 [17-125]


(Homo sapiens (Human))		BDBM227669
PNG
(5-{6-(5-chloropyridin-3- yl)-8-[1-fluoro-1-(3- flu...)
Show SMILES C[C@H]1CC[C@H](Cn2c(nc3nc(nc(-c4cncc(Cl)c4)c23)-c2n[nH]c(=O)o2)C(C)(F)c2ncccc2F)CC1 |r,wU:4.4,wD:1.0,(7.09,-3.69,;5.6,-3.29,;5.21,-1.81,;3.72,-1.41,;2.63,-2.5,;1.14,-2.1,;.74,-.61,;1.65,.64,;.74,1.88,;-.72,1.41,;-2.05,2.18,;-3.39,1.41,;-3.39,-.13,;-2.05,-.9,;-2.05,-2.44,;-.72,-3.21,;-.72,-4.75,;-2.05,-5.52,;-3.39,-4.75,;-4.72,-5.52,;-3.39,-3.21,;-.72,-.13,;-4.72,2.18,;-6.19,1.7,;-7.09,2.95,;-6.19,4.19,;-6.96,5.52,;-4.72,3.72,;3.19,.64,;4.73,.64,;3.96,-.7,;3.96,1.97,;5.5,1.97,;6.27,3.3,;5.5,4.64,;3.96,4.64,;3.19,3.3,;1.65,3.3,;3.03,-3.98,;4.52,-4.38,)|
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n/an/a 0.359n/an/an/an/an/a25



Merck Sharp & Dohme Corp.

US Patent


Assay Description
An HDM2 FRET assay was developed to assess the compounds' inhibitory activity towards binding of p53 protein. A truncated version of HDM2 with re...

US Patent US9540377 (2017)


BindingDB Entry DOI: 10.7270/Q2RF5X1F
More data for this
Ligand-Target Pair
Methylosome protein 50/Protein arginine N-methyltransferase 5


(Homo sapiens (Human))		BDBM515309
PNG
(US11098059, Example 13)
Show SMILES CC[C@H]1CN(C[C@@H](O)[C@@H]2Cc3ccccc3CN2)C(=O)c2ccc(cc12)C(=O)N1C2CCC1COC2 |r|
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TBA

Assay Description
In this assay, the potency (IC50) of each compound was determined from a twenty-point (1:2 serial dilution; top compound concentration of 100000 nM) ...

Citation and Details

BindingDB Entry DOI: 10.7270/Q26D5X5X
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase Mdm2 [17-125]


(Homo sapiens (Human))		BDBM223402
PNG
(6-{[(1r)-1- cyclobutylethyl]amino}- 7-[(trans-4- m...)
Show SMILES C[C@@H](Nc1nc(nc2nc(N3CCCC[C@H]3c3ccccc3)n(C[C@H]3CC[C@H](C)CC3)c12)C(O)=O)C1CCC1 |r,wU:1.0,27.29,wD:24.25,15.16,(-5.24,-1.96,;-3.91,-2.73,;-2.57,-1.96,;-2.57,-.42,;-3.91,.35,;-3.91,1.89,;-2.57,2.66,;-1.24,1.89,;.23,2.36,;1.13,1.12,;2.67,1.12,;3.44,-.22,;4.98,-.22,;5.75,1.12,;4.98,2.45,;3.44,2.45,;2.67,3.78,;3.44,5.12,;2.67,6.45,;1.13,6.45,;.36,5.12,;1.13,3.78,;.23,-.13,;.62,-1.62,;2.11,-2.02,;2.51,-3.5,;4,-3.9,;5.09,-2.81,;6.57,-3.21,;4.69,-1.32,;3.2,-.93,;-1.24,.35,;-5.24,2.66,;-6.57,1.89,;-5.24,4.2,;-3.91,-4.27,;-5,-5.36,;-3.91,-6.45,;-2.82,-5.36,)|
Show InChI InChI=1S/C31H42N6O2/c1-20-14-16-22(17-15-20)19-37-26-27(32-21(2)23-11-8-12-23)33-29(30(38)39)34-28(26)35-31(37)36-18-7-6-13-25(36)24-9-4-3-5-10-24/h3-5,9-10,20-23,25H,6-8,11-19H2,1-2H3,(H,38,39)(H,32,33,34)/t20-,21-,22-,25+/m1/s1
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
An HDM2 FRET assay was developed to assess the compounds' inhibitory activity towards binding of p53 protein. A truncated version of HDM2 with re...

US Patent US9540377 (2017)


BindingDB Entry DOI: 10.7270/Q2RF5X1F
More data for this
Ligand-Target Pair
Methylosome protein 50/Protein arginine N-methyltransferase 5


(Homo sapiens (Human))		BDBM515306
PNG
(6-(1-cyclopropyl-1H-1,2,4- triazol-5-yl)-4-ethyl-2...)
Show SMILES CCC1CN(C[C@@H](O)[C@@H]2Cc3ccccc3CN2)C(=O)c2ccc(cc12)-c1ncnn1C1CC1 |r|
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TBA

Assay Description
In this assay, the potency (IC50) of each compound was determined from a twenty-point (1:2 serial dilution; top compound concentration of 100000 nM) ...

Citation and Details

BindingDB Entry DOI: 10.7270/Q26D5X5X
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase Mdm2 [17-125]


(Homo sapiens (Human))		BDBM226428
PNG
(3-{6-(5-chloropyridin-3- yl)-8-[1-fluoro-1-(2- flu...)
Show SMILES C[C@H]1CC[C@H](Cn2c(nc3nc(nc(-c4cncc(Cl)c4)c23)-c2noc(=O)[nH]2)C(C)(F)c2ccccc2F)CC1 |r,wU:4.4,wD:1.0,(7.09,-3.69,;5.6,-3.29,;5.21,-1.81,;3.72,-1.41,;2.63,-2.5,;1.14,-2.1,;.74,-.61,;1.65,.64,;.74,1.88,;-.72,1.41,;-2.05,2.18,;-3.39,1.41,;-3.39,-.13,;-2.05,-.9,;-2.05,-2.44,;-.72,-3.21,;-.72,-4.75,;-2.05,-5.52,;-3.39,-4.75,;-4.72,-5.52,;-3.39,-3.21,;-.72,-.13,;-4.72,2.18,;-6.19,1.7,;-7.09,2.95,;-6.19,4.19,;-6.96,5.52,;-4.72,3.72,;3.19,.64,;3.96,-.7,;4.73,.64,;3.96,1.97,;5.5,1.97,;6.27,3.3,;5.5,4.64,;3.96,4.64,;3.19,3.3,;1.65,3.3,;3.03,-3.98,;4.52,-4.38,)|
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
An HDM2 FRET assay was developed to assess the compounds' inhibitory activity towards binding of p53 protein. A truncated version of HDM2 with re...

US Patent US9540377 (2017)


BindingDB Entry DOI: 10.7270/Q2RF5X1F
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase Mdm2 [17-125]


(Homo sapiens (Human))		BDBM227696
PNG
(2-{1-[6-(5-chloropyridin- 3-yl)-7-[(trans-4- methy...)
Show SMILES COC(C)(c1nc2nc(nc(-c3cncc(Cl)c3)c2n1C[C@H]1CC[C@H](C)CC1)-c1noc(=O)[nH]1)c1ccccc1C#N |r,wU:24.27,wD:21.23,(5.86,.64,;4.52,-.13,;3.19,.64,;2.42,-.7,;1.65,.64,;.74,1.88,;-.72,1.41,;-2.05,2.18,;-3.39,1.41,;-3.39,-.13,;-2.05,-.9,;-2.05,-2.44,;-.72,-3.21,;-.72,-4.75,;-2.05,-5.52,;-3.39,-4.75,;-4.72,-5.52,;-3.39,-3.21,;-.72,-.13,;.74,-.61,;1.14,-2.1,;2.63,-2.5,;3.03,-3.98,;4.52,-4.38,;5.6,-3.29,;7.09,-3.69,;5.21,-1.81,;3.72,-1.41,;-4.72,2.18,;-6.19,1.7,;-7.09,2.95,;-6.19,4.19,;-6.96,5.52,;-4.72,3.72,;3.96,1.97,;5.5,1.97,;6.27,3.3,;5.5,4.64,;3.96,4.64,;3.19,3.3,;1.65,3.3,;.11,3.3,)|
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n/an/a 0.435n/an/an/an/an/a25



Merck Sharp & Dohme Corp.

US Patent


Assay Description
An HDM2 FRET assay was developed to assess the compounds' inhibitory activity towards binding of p53 protein. A truncated version of HDM2 with re...

US Patent US9540377 (2017)


BindingDB Entry DOI: 10.7270/Q2RF5X1F
More data for this
Ligand-Target Pair
Methylosome protein 50/Protein arginine N-methyltransferase 5


(Homo sapiens (Human))		BDBM515321
PNG
(2-((R)-2-hydroxy-2-((S)- 1,2,3,4- tetrahydroisoqui...)
Show SMILES CO[C@H]1C[C@@H]2CC[C@H](C1)N2C(=O)c1ccc2C(=O)N(C[C@@H](O)[C@@H]3Cc4ccccc4CN3)CC(C)(C)c2c1 |r,THB:10:9:8.2.3:6.5|
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TBA

Assay Description
In this assay, the potency (IC50) of each compound was determined from a twenty-point (1:2 serial dilution; top compound concentration of 100000 nM) ...

Citation and Details

BindingDB Entry DOI: 10.7270/Q26D5X5X
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase Mdm2 [17-125]


(Homo sapiens (Human))		BDBM227678
PNG
(3-{6-(5-chloropyridin-3- yl)-8-[1-(2,6- difluoroph...)
Show SMILES COC(C)(c1nc2nc(nc(-c3cncc(Cl)c3)c2n1C[C@H]1CC[C@H](C)CC1)-c1noc(=O)[nH]1)c1c(F)cccc1F |r,wU:21.23,wD:24.27,(4.93,-1.67,;4.93,-.13,;3.6,.64,;3.6,-.9,;2.06,.64,;1.16,1.88,;-.31,1.41,;-1.64,2.18,;-2.98,1.41,;-2.98,-.13,;-1.64,-.9,;-1.64,-2.44,;-.31,-3.21,;-.31,-4.75,;-1.64,-5.52,;-2.98,-4.75,;-4.31,-5.52,;-2.98,-3.21,;-.31,-.13,;1.16,-.61,;1.16,-2.15,;2.49,-2.92,;3.82,-2.15,;5.16,-2.92,;5.16,-4.46,;6.49,-5.23,;3.82,-5.23,;2.49,-4.46,;-4.31,2.18,;-5.78,1.7,;-6.68,2.95,;-5.78,4.19,;-6.55,5.52,;-4.31,3.72,;4.37,1.97,;3.6,3.3,;2.06,3.3,;4.37,4.64,;5.91,4.64,;6.68,3.3,;5.91,1.97,;6.68,.64,)|
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n/an/a 0.452n/an/an/an/an/a25



Merck Sharp & Dohme Corp.

US Patent


Assay Description
An HDM2 FRET assay was developed to assess the compounds' inhibitory activity towards binding of p53 protein. A truncated version of HDM2 with re...

US Patent US9540377 (2017)


BindingDB Entry DOI: 10.7270/Q2RF5X1F
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase Mdm2 [17-125]


(Homo sapiens (Human))		BDBM226426
PNG
(5-{6-(5-chloropyridin-3- yl)-8-[1-fluoro-1-(2- flu...)
Show SMILES C[C@H]1CC[C@H](Cn2c(nc3nc(nc(-c4cncc(Cl)c4)c23)-c2n[nH]c(=O)o2)C(C)(F)c2ccccc2F)CC1 |r,wU:4.4,wD:1.0,(7.09,-3.69,;5.6,-3.29,;5.21,-1.81,;3.72,-1.41,;2.63,-2.5,;1.14,-2.1,;.74,-.61,;1.65,.64,;.74,1.88,;-.72,1.41,;-2.05,2.18,;-3.39,1.41,;-3.39,-.13,;-2.05,-.9,;-2.05,-2.44,;-.72,-3.21,;-.72,-4.75,;-2.05,-5.52,;-3.39,-4.75,;-4.72,-5.52,;-3.39,-3.21,;-.72,-.13,;-4.72,2.18,;-6.19,1.7,;-7.09,2.95,;-6.19,4.19,;-6.96,5.52,;-4.72,3.72,;3.19,.64,;3.96,-.7,;4.73,.64,;3.96,1.97,;5.5,1.97,;6.27,3.3,;5.5,4.64,;3.96,4.64,;3.19,3.3,;1.65,3.3,;3.03,-3.98,;4.52,-4.38,)|
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n/an/a 0.453n/an/an/an/an/a25



Merck Sharp & Dohme Corp.

US Patent


Assay Description
An HDM2 FRET assay was developed to assess the compounds' inhibitory activity towards binding of p53 protein. A truncated version of HDM2 with re...

US Patent US9540377 (2017)


BindingDB Entry DOI: 10.7270/Q2RF5X1F
More data for this
Ligand-Target Pair
Methylosome protein 50/Protein arginine N-methyltransferase 5


(Homo sapiens (Human))		BDBM515305
PNG
(6-(1-cyclopropyl-1H-1,2,4-triazol-5-yl)-2-{(2R)-2-...)
Show SMILES CC1(C)CN(C[C@@H](O)[C@@H]2Cc3ccccc3CN2)C(=O)c2ccc(cc12)-c1ncnn1C1CC1 |r|
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TBA

Assay Description
In this assay, the potency (IC50) of each compound was determined from a twenty-point (1:2 serial dilution; top compound concentration of 100000 nM) ...

Citation and Details

BindingDB Entry DOI: 10.7270/Q26D5X5X
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase Mdm2 [17-125]


(Homo sapiens (Human))		BDBM224176
PNG
(5-{6-(5- chloropyridin-3-yl)- 8-[(3r)-3-(2- fluoro...)
Show SMILES C[C@H]1CC[C@H](Cn2c(nc3nc(nc(-c4cncc(Cl)c4)c23)-c2n[nH]c(=O)o2)N2CCOC[C@H]2c2ccccc2F)CC1 |r,wU:4.4,wD:1.0,33.38,(7.09,-3.92,;5.6,-3.52,;5.21,-2.03,;3.72,-1.63,;2.63,-2.72,;1.14,-2.32,;.74,-.83,;1.65,.41,;.74,1.66,;-.72,1.18,;-2.05,1.95,;-3.39,1.18,;-3.39,-.36,;-2.05,-1.13,;-2.05,-2.67,;-.72,-3.44,;-.72,-4.98,;-2.05,-5.75,;-3.39,-4.98,;-4.72,-5.75,;-3.39,-3.44,;-.72,-.36,;-4.72,1.95,;-6.19,1.48,;-7.09,2.72,;-6.19,3.97,;-6.96,5.3,;-4.72,3.49,;3.19,.41,;3.96,-.92,;5.5,-.92,;6.27,.41,;5.5,1.75,;3.96,1.75,;3.19,3.08,;1.65,3.08,;.88,4.41,;1.65,5.75,;3.19,5.75,;3.96,4.41,;5.5,4.41,;3.03,-4.21,;4.52,-4.61,)|
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n/an/a 0.494n/an/an/an/an/a25



Merck Sharp & Dohme Corp.

US Patent


Assay Description
An HDM2 FRET assay was developed to assess the compounds' inhibitory activity towards binding of p53 protein. A truncated version of HDM2 with re...

US Patent US9540377 (2017)


BindingDB Entry DOI: 10.7270/Q2RF5X1F
More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (Human))		BDBM127952
PNG
(US8796310, 1U)
Show SMILES Cc1cc(Nc2cc(ccn2)C2CC2)nc(c1)-c1cnc(s1)C1(O)CCCc2cc(ccc12)C(O)=O
Show InChI InChI=1S/C28H26N4O3S/c1-16-11-22(31-25(12-16)32-24-14-18(8-10-29-24)17-4-5-17)23-15-30-27(36-23)28(35)9-2-3-19-13-20(26(33)34)6-7-21(19)28/h6-8,10-15,17,35H,2-5,9H2,1H3,(H,33,34)(H,29,31,32)
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
A recombinant GST-hSyk fusion protein was used to measure potency of compounds to inhibit human Syk activity. The recombinant human GST-Syk (Cama Bio...

US Patent US8796310 (2014)


BindingDB Entry DOI: 10.7270/Q29W0D61
More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (Human))		BDBM128020
PNG
(US8796310, 1V)
Show SMILES CC(C)c1ccnc(Nc2cc(C)cc(n2)-c2cnc(s2)C2(O)CCCc3cc(ccc23)C(O)=O)c1
Show InChI InChI=1S/C28H28N4O3S/c1-16(2)18-8-10-29-24(14-18)32-25-12-17(3)11-22(31-25)23-15-30-27(36-23)28(35)9-4-5-19-13-20(26(33)34)6-7-21(19)28/h6-8,10-16,35H,4-5,9H2,1-3H3,(H,33,34)(H,29,31,32)
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
A recombinant GST-hSyk fusion protein was used to measure potency of compounds to inhibit human Syk activity. The recombinant human GST-Syk (Cama Bio...

US Patent US8796310 (2014)


BindingDB Entry DOI: 10.7270/Q29W0D61
More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (Human))		BDBM127953
PNG
(US8796310, 2 | US8796310, 8)
Show SMILES Cc1cc(Nc2cc(ccn2)C(F)(F)F)nc(c1)-c1cnc(s1)[C@@]1(O)CCCc2cc(ccc12)C(O)=O
Show InChI InChI=1S/C26H21F3N4O3S/c1-14-9-19(32-22(10-14)33-21-12-17(6-8-30-21)26(27,28)29)20-13-31-24(37-20)25(36)7-2-3-15-11-16(23(34)35)4-5-18(15)25/h4-6,8-13,36H,2-3,7H2,1H3,(H,34,35)(H,30,32,33)/t25-/m1/s1
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
A recombinant GST-hSyk fusion protein was used to measure potency of compounds to inhibit human Syk activity. The recombinant human GST-Syk (Cama Bio...

US Patent US8796310 (2014)


BindingDB Entry DOI: 10.7270/Q29W0D61
More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (Human))		BDBM127956
PNG
(US8796310, 4 | US8796310, 4A)
Show SMILES Cc1cc(Nc2cc(ccn2)C(F)(F)F)nc(c1)-c1cnc(s1)[C@@]1(O)CCCc2cc(C(O)=O)c(F)cc12
Show InChI InChI=1S/C26H20F4N4O3S/c1-13-7-19(33-22(8-13)34-21-10-15(4-6-31-21)26(28,29)30)20-12-32-24(38-20)25(37)5-2-3-14-9-16(23(35)36)18(27)11-17(14)25/h4,6-12,37H,2-3,5H2,1H3,(H,35,36)(H,31,33,34)/t25-/m1/s1
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
A recombinant GST-hSyk fusion protein was used to measure potency of compounds to inhibit human Syk activity. The recombinant human GST-Syk (Cama Bio...

US Patent US8796310 (2014)


BindingDB Entry DOI: 10.7270/Q29W0D61
More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (Human))		BDBM127956
PNG
(US8796310, 4 | US8796310, 4A)
Show SMILES Cc1cc(Nc2cc(ccn2)C(F)(F)F)nc(c1)-c1cnc(s1)[C@@]1(O)CCCc2cc(C(O)=O)c(F)cc12
Show InChI InChI=1S/C26H20F4N4O3S/c1-13-7-19(33-22(8-13)34-21-10-15(4-6-31-21)26(28,29)30)20-12-32-24(38-20)25(37)5-2-3-14-9-16(23(35)36)18(27)11-17(14)25/h4,6-12,37H,2-3,5H2,1H3,(H,35,36)(H,31,33,34)/t25-/m1/s1
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
A recombinant GST-hSyk fusion protein was used to measure potency of compounds to inhibit human Syk activity. The recombinant human GST-Syk (Cama Bio...

US Patent US8796310 (2014)


BindingDB Entry DOI: 10.7270/Q29W0D61
More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (Human))		BDBM127960
PNG
(US8796310, 7)
Show SMILES Cc1cc(Nc2cc(ccn2)C(F)(F)F)nc(c1)-c1cnc(s1)C1(O)CCCc2cc(ccc12)C(O)=O
Show InChI InChI=1S/C26H21F3N4O3S/c1-14-9-19(32-22(10-14)33-21-12-17(6-8-30-21)26(27,28)29)20-13-31-24(37-20)25(36)7-2-3-15-11-16(23(34)35)4-5-18(15)25/h4-6,8-13,36H,2-3,7H2,1H3,(H,34,35)(H,30,32,33)
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
A recombinant GST-hSyk fusion protein was used to measure potency of compounds to inhibit human Syk activity. The recombinant human GST-Syk (Cama Bio...

US Patent US8796310 (2014)


BindingDB Entry DOI: 10.7270/Q29W0D61
More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (Human))		BDBM127964
PNG
(US8796310, 11)
Show SMILES Cc1cc(Nc2cc(ccn2)-c2c[nH]nn2)nc(c1)-c1cnc(s1)[C@@]1(O)CCCc2cc(ccc12)C(O)=O
Show InChI InChI=1S/C27H23N7O3S/c1-15-9-20(31-24(10-15)32-23-12-17(6-8-28-23)21-13-30-34-33-21)22-14-29-26(38-22)27(37)7-2-3-16-11-18(25(35)36)4-5-19(16)27/h4-6,8-14,37H,2-3,7H2,1H3,(H,35,36)(H,28,31,32)(H,30,33,34)/t27-/m1/s1
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
A recombinant GST-hSyk fusion protein was used to measure potency of compounds to inhibit human Syk activity. The recombinant human GST-Syk (Cama Bio...

US Patent US8796310 (2014)


BindingDB Entry DOI: 10.7270/Q29W0D61
More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (Human))		BDBM127965
PNG
(US8796310, 12A)
Show SMILES Cc1cc(Nc2cc(cc[nH+]2)C(F)(F)F)nc(-c2cnc(s2)[C@@]2(O)CCCc3cc(ccc23)C(O)=O)c1Br
Show InChI InChI=1S/C26H20BrF3N4O3S/c1-13-9-20(33-19-11-16(6-8-31-19)26(28,29)30)34-22(21(13)27)18-12-32-24(38-18)25(37)7-2-3-14-10-15(23(35)36)4-5-17(14)25/h4-6,8-12,37H,2-3,7H2,1H3,(H,35,36)(H,31,33,34)/p+1/t25-/m1/s1
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
A recombinant GST-hSyk fusion protein was used to measure potency of compounds to inhibit human Syk activity. The recombinant human GST-Syk (Cama Bio...

US Patent US8796310 (2014)


BindingDB Entry DOI: 10.7270/Q29W0D61
More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (Human))		BDBM127969
PNG
(US8796310, 13B)
Show SMILES Nc1cc(Nc2cc(ccn2)C(F)(F)F)nc(c1)-c1cnc(s1)[C@@]1(O)CCCc2cc(ccc12)C(O)=O
Show InChI InChI=1S/C25H20F3N5O3S/c26-25(27,28)15-5-7-30-20(9-15)33-21-11-16(29)10-18(32-21)19-12-31-23(37-19)24(36)6-1-2-13-8-14(22(34)35)3-4-17(13)24/h3-5,7-12,36H,1-2,6H2,(H,34,35)(H3,29,30,32,33)/t24-/m1/s1
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
A recombinant GST-hSyk fusion protein was used to measure potency of compounds to inhibit human Syk activity. The recombinant human GST-Syk (Cama Bio...

US Patent US8796310 (2014)


BindingDB Entry DOI: 10.7270/Q29W0D61
More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (Human))		BDBM127972
PNG
(US8796310, 14C)
Show SMILES Cc1cc(Nc2cc(ccn2)C(F)(F)F)nc(c1)-c1cnc(s1)[C@@]1(O)CCCc2c(cccc12)C(O)=O
Show InChI InChI=1S/C26H21F3N4O3S/c1-14-10-19(32-22(11-14)33-21-12-15(7-9-30-21)26(27,28)29)20-13-31-24(37-20)25(36)8-3-5-16-17(23(34)35)4-2-6-18(16)25/h2,4,6-7,9-13,36H,3,5,8H2,1H3,(H,34,35)(H,30,32,33)/t25-/m1/s1
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
A recombinant GST-hSyk fusion protein was used to measure potency of compounds to inhibit human Syk activity. The recombinant human GST-Syk (Cama Bio...

US Patent US8796310 (2014)


BindingDB Entry DOI: 10.7270/Q29W0D61
More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (Human))		BDBM127973
PNG
(US8796310, 14D)
Show SMILES Cc1cc(Nc2cc(ccn2)C(F)(F)F)nc(c1)-c1cnc(s1)[C@]1(O)CCCc2c(cccc12)C(O)=O
Show InChI InChI=1S/C26H21F3N4O3S/c1-14-10-19(32-22(11-14)33-21-12-15(7-9-30-21)26(27,28)29)20-13-31-24(37-20)25(36)8-3-5-16-17(23(34)35)4-2-6-18(16)25/h2,4,6-7,9-13,36H,3,5,8H2,1H3,(H,34,35)(H,30,32,33)/t25-/m0/s1
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n/an/a<0.5n/an/an/an/a7.5n/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
A recombinant GST-hSyk fusion protein was used to measure potency of compounds to inhibit human Syk activity. The recombinant human GST-Syk (Cama Bio...

US Patent US8796310 (2014)


BindingDB Entry DOI: 10.7270/Q29W0D61
More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (Human))		BDBM127975
PNG
(US8796310, 15B | US8796310, 15J)
Show SMILES Cc1cc(Nc2cc(ccn2)C(F)(F)F)nc(c1)-c1cnc(s1)[C@]1(O)CCc2ccc(cc12)C(O)=O
Show InChI InChI=1S/C25H19F3N4O3S/c1-13-8-18(31-21(9-13)32-20-11-16(5-7-29-20)25(26,27)28)19-12-30-23(36-19)24(35)6-4-14-2-3-15(22(33)34)10-17(14)24/h2-3,5,7-12,35H,4,6H2,1H3,(H,33,34)(H,29,31,32)/t24-/m0/s1
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n/an/a<0.5n/an/an/an/a7.5n/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
A recombinant GST-hSyk fusion protein was used to measure potency of compounds to inhibit human Syk activity. The recombinant human GST-Syk (Cama Bio...

US Patent US8796310 (2014)


BindingDB Entry DOI: 10.7270/Q29W0D61
More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (Human))		BDBM127978
PNG
(US8796310, 15E)
Show SMILES Cc1cc(Nc2cc(ccn2)C(F)(F)F)nc(c1)-c1cnc(s1)[C@@]1(O)CCCCc2cc(ccc12)C(O)=O
Show InChI InChI=1S/C27H23F3N4O3S/c1-15-10-20(33-23(11-15)34-22-13-18(7-9-31-22)27(28,29)30)21-14-32-25(38-21)26(37)8-3-2-4-16-12-17(24(35)36)5-6-19(16)26/h5-7,9-14,37H,2-4,8H2,1H3,(H,35,36)(H,31,33,34)/t26-/m1/s1
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n/an/a<0.5n/an/an/an/a7.5n/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
A recombinant GST-hSyk fusion protein was used to measure potency of compounds to inhibit human Syk activity. The recombinant human GST-Syk (Cama Bio...

US Patent US8796310 (2014)


BindingDB Entry DOI: 10.7270/Q29W0D61
More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (Human))		BDBM127980
PNG
(US8796310, 15G)
Show SMILES Cc1cc(Nc2cc(ccn2)C(F)(F)F)nc(c1)-c1cnc(s1)[C@@]1(O)CCCCc2c(cccc12)C(O)=O
Show InChI InChI=1S/C27H23F3N4O3S/c1-15-11-20(33-23(12-15)34-22-13-16(8-10-31-22)27(28,29)30)21-14-32-25(38-21)26(37)9-3-2-5-17-18(24(35)36)6-4-7-19(17)26/h4,6-8,10-14,37H,2-3,5,9H2,1H3,(H,35,36)(H,31,33,34)/t26-/m1/s1
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n/an/a<0.5n/an/an/an/a7.5n/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
A recombinant GST-hSyk fusion protein was used to measure potency of compounds to inhibit human Syk activity. The recombinant human GST-Syk (Cama Bio...

US Patent US8796310 (2014)


BindingDB Entry DOI: 10.7270/Q29W0D61
More data for this
Ligand-Target Pair
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