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Compile Data Set for Download or QSAR

Found 207 hits with Last Name = 'villaseñor' and Initial = 'ag'   
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
Tyrosine-protein kinase SYK


(Homo sapiens (Human))		BDBM50431385
PNG
(CHEMBL2346686)
Show SMILES Cn1nc(-c2cnc3[nH]cc(C(=O)NC(C)(C)C)c3n2)c2cc(OC(F)F)ccc12
Show InChI InChI=1S/C20H20F2N6O2/c1-20(2,3)26-18(29)12-8-23-17-16(12)25-13(9-24-17)15-11-7-10(30-19(21)22)5-6-14(11)28(4)27-15/h5-9,19H,1-4H3,(H,23,24)(H,26,29)
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n/an/a 1n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant truncated SYK (360 to 365 amino acid residues) using N-terminally biotinylated EPEGDYEEVLE peptide as substrate asses...

J Med Chem 56: 1677-92 (2013)


Article DOI: 10.1021/jm301720p
BindingDB Entry DOI: 10.7270/Q22N53M0
More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (Human))		BDBM50400047
PNG
(BIIB-057 | CHEMBL2177736 | US9579320, Example 87)
Show SMILES N[C@H]1CCCC[C@H]1Nc1ncc(C(N)=O)c(Nc2cccc(c2)-n2nccn2)n1 |r|
Show InChI InChI=1S/C19H23N9O/c20-15-6-1-2-7-16(15)26-19-22-11-14(17(21)29)18(27-19)25-12-4-3-5-13(10-12)28-23-8-9-24-28/h3-5,8-11,15-16H,1-2,6-7,20H2,(H2,21,29)(H2,22,25,26,27)/t15-,16+/m0/s1
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n/an/a 1n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant spleen tyrosine kinase (360 to 635 amino acid residues) after 10 mins by scintillation counting analysis

J Med Chem 55: 10414-23 (2012)


Article DOI: 10.1021/jm301367c
BindingDB Entry DOI: 10.7270/Q2057H23
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Tyrosine-protein kinase SYK


(Homo sapiens (Human))		BDBM50400044
PNG
(CHEMBL2177726 | US9169259, I-54)
Show SMILES COc1ccc(Nc2cc(nn3ccnc23)-c2cccc(c2)C(=O)Nc2ccc(cc2)C(O)=O)nc1OC
Show InChI InChI=1S/C27H22N6O5/c1-37-22-10-11-23(31-26(22)38-2)30-21-15-20(32-33-13-12-28-24(21)33)17-4-3-5-18(14-17)25(34)29-19-8-6-16(7-9-19)27(35)36/h3-15H,1-2H3,(H,29,34)(H,30,31)(H,35,36)
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n/an/a 1n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant spleen tyrosine kinase (360 to 635 amino acid residues) after 10 mins by scintillation counting analysis

J Med Chem 55: 10414-23 (2012)


Article DOI: 10.1021/jm301367c
BindingDB Entry DOI: 10.7270/Q2057H23
More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (Human))		BDBM50400047
PNG
(BIIB-057 | CHEMBL2177736 | US9579320, Example 87)
Show SMILES N[C@H]1CCCC[C@H]1Nc1ncc(C(N)=O)c(Nc2cccc(c2)-n2nccn2)n1 |r|
Show InChI InChI=1S/C19H23N9O/c20-15-6-1-2-7-16(15)26-19-22-11-14(17(21)29)18(27-19)25-12-4-3-5-13(10-12)28-23-8-9-24-28/h3-5,8-11,15-16H,1-2,6-7,20H2,(H2,21,29)(H2,22,25,26,27)/t15-,16+/m0/s1
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n/an/a 1n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant truncated SYK (360 to 365 amino acid residues) using N-terminally biotinylated EPEGDYEEVLE peptide as substrate asses...

J Med Chem 56: 1677-92 (2013)


Article DOI: 10.1021/jm301720p
BindingDB Entry DOI: 10.7270/Q22N53M0
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Tyrosine-protein kinase SYK


(Homo sapiens (Human))		BDBM50431372
PNG
(CHEMBL2347988)
Show SMILES CC(C)(C)NC(=O)c1c[nH]c2ncc(nc12)-c1nn(CCC(O)CO)c2ccc(OC(F)F)cc12
Show InChI InChI=1S/C23H26F2N6O4/c1-23(2,3)29-21(34)15-9-26-20-19(15)28-16(10-27-20)18-14-8-13(35-22(24)25)4-5-17(14)31(30-18)7-6-12(33)11-32/h4-5,8-10,12,22,32-33H,6-7,11H2,1-3H3,(H,26,27)(H,29,34)
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Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant truncated SYK (360 to 365 amino acid residues) using N-terminally biotinylated EPEGDYEEVLE peptide as substrate asses...

J Med Chem 56: 1677-92 (2013)


Article DOI: 10.1021/jm301720p
BindingDB Entry DOI: 10.7270/Q22N53M0
More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (Human))		BDBM50431383
PNG
(CHEMBL2347405)
Show SMILES CC(C)(C)NC(=O)c1c[nH]c2ncc(nc12)-c1n[nH]c2ccc(OC(F)F)cc12
Show InChI InChI=1S/C19H18F2N6O2/c1-19(2,3)25-17(28)11-7-22-16-15(11)24-13(8-23-16)14-10-6-9(29-18(20)21)4-5-12(10)26-27-14/h4-8,18H,1-3H3,(H,22,23)(H,25,28)(H,26,27)
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Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant truncated SYK (360 to 365 amino acid residues) using N-terminally biotinylated EPEGDYEEVLE peptide as substrate asses...

J Med Chem 56: 1677-92 (2013)


Article DOI: 10.1021/jm301720p
BindingDB Entry DOI: 10.7270/Q22N53M0
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [588-1027,K691N,Y769C]/[588-1147,K691N,Y769C]


(Human immunodeficiency virus type 1)		BDBM27614
PNG
(3-(6-bromo-2-fluoro-3-{1H-pyrazolo[3,4-c]pyridazin...)
Show SMILES Fc1c(Cc2n[nH]c3nnccc23)ccc(Br)c1Oc1cc(Cl)cc(c1)C#N
Show InChI InChI=1S/C19H10BrClFN5O/c20-15-2-1-11(7-16-14-3-4-24-26-19(14)27-25-16)17(22)18(15)28-13-6-10(9-23)5-12(21)8-13/h1-6,8H,7H2,(H,25,26,27)
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n/an/a 3n/a 4n/an/a8.030



Roche Palo Alto LLC



Assay Description
IC50s were obtained from the inhibition of the RNA-dependent DNA polymerase activity of the HIV-1 reverse transcriptase enzyme using a primer extensi...

J Med Chem 51: 7449-58 (2008)


Article DOI: 10.1021/jm800527x
BindingDB Entry DOI: 10.7270/Q2TQ5ZV0
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Tyrosine-protein kinase SYK


(Homo sapiens (Human))		BDBM50400045
PNG
(CHEMBL2177725)
Show SMILES COc1ccc(Nc2cc(cn3ncnc23)-c2cccc(c2)C(=O)Nc2ccc(cc2)C(O)=O)nc1OC
Show InChI InChI=1S/C27H22N6O5/c1-37-22-10-11-23(32-26(22)38-2)31-21-13-19(14-33-24(21)28-15-29-33)17-4-3-5-18(12-17)25(34)30-20-8-6-16(7-9-20)27(35)36/h3-15H,1-2H3,(H,30,34)(H,31,32)(H,35,36)
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Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant spleen tyrosine kinase (360 to 635 amino acid residues) after 10 mins by scintillation counting analysis

J Med Chem 55: 10414-23 (2012)


Article DOI: 10.1021/jm301367c
BindingDB Entry DOI: 10.7270/Q2057H23
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [588-1027]


(Human immunodeficiency virus type 1 group M subtyp...)		BDBM27615
PNG
(3-(6-bromo-2-fluoro-3-{1H-pyrazolo[3,4-b]pyrazin-3...)
Show SMILES Fc1c(Cc2n[nH]c3nccnc23)ccc(Br)c1Oc1cc(Cl)cc(c1)C#N
Show InChI InChI=1S/C19H10BrClFN5O/c20-14-2-1-11(7-15-17-19(27-26-15)25-4-3-24-17)16(22)18(14)28-13-6-10(9-23)5-12(21)8-13/h1-6,8H,7H2,(H,25,26,27)
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n/an/a 3n/a>25n/an/a8.030



Roche Palo Alto LLC



Assay Description
IC50s were obtained from the inhibition of the RNA-dependent DNA polymerase activity of the HIV-1 reverse transcriptase enzyme using a primer extensi...

J Med Chem 51: 7449-58 (2008)


Article DOI: 10.1021/jm800527x
BindingDB Entry DOI: 10.7270/Q2TQ5ZV0
More data for this
Ligand-Target Pair		3D
3D Structure (docked)
Tyrosine-protein kinase SYK


(Homo sapiens (Human))		BDBM50431382
PNG
(CHEMBL2347406)
Show SMILES CC(C)(C)NC(=O)c1c[nH]c2ncc(nc12)-c1n[nH]c2c(CO)cccc12
Show InChI InChI=1S/C19H20N6O2/c1-19(2,3)23-18(27)12-7-20-17-16(12)22-13(8-21-17)15-11-6-4-5-10(9-26)14(11)24-25-15/h4-8,26H,9H2,1-3H3,(H,20,21)(H,23,27)(H,24,25)
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Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant truncated SYK (360 to 365 amino acid residues) using N-terminally biotinylated EPEGDYEEVLE peptide as substrate asses...

J Med Chem 56: 1677-92 (2013)


Article DOI: 10.1021/jm301720p
BindingDB Entry DOI: 10.7270/Q22N53M0
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [588-1027]


(Human immunodeficiency virus type 1 group M subtyp...)		BDBM27614
PNG
(3-(6-bromo-2-fluoro-3-{1H-pyrazolo[3,4-c]pyridazin...)
Show SMILES Fc1c(Cc2n[nH]c3nnccc23)ccc(Br)c1Oc1cc(Cl)cc(c1)C#N
Show InChI InChI=1S/C19H10BrClFN5O/c20-15-2-1-11(7-16-14-3-4-24-26-19(14)27-25-16)17(22)18(15)28-13-6-10(9-23)5-12(21)8-13/h1-6,8H,7H2,(H,25,26,27)
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n/an/a 3n/a 1n/an/a8.030



Roche Palo Alto LLC



Assay Description
IC50s were obtained from the inhibition of the RNA-dependent DNA polymerase activity of the HIV-1 reverse transcriptase enzyme using a primer extensi...

J Med Chem 51: 7449-58 (2008)


Article DOI: 10.1021/jm800527x
BindingDB Entry DOI: 10.7270/Q2TQ5ZV0
More data for this
Ligand-Target Pair		3D
3D Structure (docked)
Tyrosine-protein kinase SYK


(Homo sapiens (Human))		BDBM50431375
PNG
(CHEMBL2347418)
Show SMILES CC(C)(C)NC(=O)c1c[nH]c2ncc(nc12)-c1nn(CCCN2CCOCC2)c2ccc(OC(F)F)cc12
Show InChI InChI=1S/C26H31F2N7O3/c1-26(2,3)32-24(36)18-14-29-23-22(18)31-19(15-30-23)21-17-13-16(38-25(27)28)5-6-20(17)35(33-21)8-4-7-34-9-11-37-12-10-34/h5-6,13-15,25H,4,7-12H2,1-3H3,(H,29,30)(H,32,36)
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Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant truncated SYK (360 to 365 amino acid residues) using N-terminally biotinylated EPEGDYEEVLE peptide as substrate asses...

J Med Chem 56: 1677-92 (2013)


Article DOI: 10.1021/jm301720p
BindingDB Entry DOI: 10.7270/Q22N53M0
More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (Human))		BDBM50431373
PNG
(CHEMBL2347420)
Show SMILES CC(C)(C)NC(=O)c1c[nH]c2ncc(nc12)-c1nn(CCCS(C)(=O)=O)c2ccc(OC(F)F)cc12
Show InChI InChI=1S/C23H26F2N6O4S/c1-23(2,3)29-21(32)15-11-26-20-19(15)28-16(12-27-20)18-14-10-13(35-22(24)25)6-7-17(14)31(30-18)8-5-9-36(4,33)34/h6-7,10-12,22H,5,8-9H2,1-4H3,(H,26,27)(H,29,32)
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Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant truncated SYK (360 to 365 amino acid residues) using N-terminally biotinylated EPEGDYEEVLE peptide as substrate asses...

J Med Chem 56: 1677-92 (2013)


Article DOI: 10.1021/jm301720p
BindingDB Entry DOI: 10.7270/Q22N53M0
More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (Human))		BDBM50431389
PNG
(CHEMBL2348854)
Show SMILES Cn1nc(-c2cnc3[nH]cc(C(=O)NC(C)(C)C)c3n2)c2ccc(F)cc12
Show InChI InChI=1S/C19H19FN6O/c1-19(2,3)24-18(27)12-8-21-17-16(12)23-13(9-22-17)15-11-6-5-10(20)7-14(11)26(4)25-15/h5-9H,1-4H3,(H,21,22)(H,24,27)
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Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant truncated SYK (360 to 365 amino acid residues) using N-terminally biotinylated EPEGDYEEVLE peptide as substrate asses...

J Med Chem 56: 1677-92 (2013)


Article DOI: 10.1021/jm301720p
BindingDB Entry DOI: 10.7270/Q22N53M0
More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (Human))		BDBM50431376
PNG
(CHEMBL2347417)
Show SMILES CC(C)(C)NC(=O)c1c[nH]c2ncc(nc12)-c1nn(CCCN2CC(C2)C#N)c2ccc(OC(F)F)cc12
Show InChI InChI=1S/C26H28F2N8O2/c1-26(2,3)33-24(37)18-11-30-23-22(18)32-19(12-31-23)21-17-9-16(38-25(27)28)5-6-20(17)36(34-21)8-4-7-35-13-15(10-29)14-35/h5-6,9,11-12,15,25H,4,7-8,13-14H2,1-3H3,(H,30,31)(H,33,37)
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Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant truncated SYK (360 to 365 amino acid residues) using N-terminally biotinylated EPEGDYEEVLE peptide as substrate asses...

J Med Chem 56: 1677-92 (2013)


Article DOI: 10.1021/jm301720p
BindingDB Entry DOI: 10.7270/Q22N53M0
More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (Human))		BDBM50431379
PNG
(CHEMBL2347413)
Show SMILES Cn1nc(-c2cnc3[nH]cc(C(=O)N[C@]4(C)C[C@H](N)C4)c3n2)c2ccc(F)cc12 |r,wU:14.13,17.17,wD:14.14,(33.77,-18.94,;32.23,-18.78,;31.21,-19.93,;29.8,-19.32,;28.47,-20.09,;28.47,-21.64,;27.14,-22.41,;25.8,-21.64,;24.33,-22.13,;23.42,-20.88,;24.32,-19.62,;23.84,-18.16,;24.87,-17.01,;22.33,-17.85,;21.85,-16.38,;20.75,-17.47,;22.55,-15.01,;21.17,-14.32,;20.69,-12.86,;20.48,-15.69,;25.8,-20.1,;27.13,-19.33,;29.95,-17.78,;28.93,-16.65,;29.39,-15.19,;30.89,-14.86,;31.36,-13.39,;31.93,-16,;31.46,-17.46,)|
Show InChI InChI=1S/C20H20FN7O/c1-20(6-11(22)7-20)26-19(29)13-8-23-18-17(13)25-14(9-24-18)16-12-4-3-10(21)5-15(12)28(2)27-16/h3-5,8-9,11H,6-7,22H2,1-2H3,(H,23,24)(H,26,29)/t11-,20+
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Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant truncated SYK (360 to 365 amino acid residues) using N-terminally biotinylated EPEGDYEEVLE peptide as substrate asses...

J Med Chem 56: 1677-92 (2013)


Article DOI: 10.1021/jm301720p
BindingDB Entry DOI: 10.7270/Q22N53M0
More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (Human))		BDBM50431367
PNG
(CHEMBL2347994)
Show SMILES CC(C)(C)NC(=O)c1c[nH]c2ncc(nc12)-c1nn(C2CCNCC2)c2cc(F)ccc12
Show InChI InChI=1S/C23H26FN7O/c1-23(2,3)29-22(32)16-11-26-21-20(16)28-17(12-27-21)19-15-5-4-13(24)10-18(15)31(30-19)14-6-8-25-9-7-14/h4-5,10-12,14,25H,6-9H2,1-3H3,(H,26,27)(H,29,32)
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n/an/a 4n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant truncated SYK (360 to 365 amino acid residues) using N-terminally biotinylated EPEGDYEEVLE peptide as substrate asses...

J Med Chem 56: 1677-92 (2013)


Article DOI: 10.1021/jm301720p
BindingDB Entry DOI: 10.7270/Q22N53M0
More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (Human))		BDBM50431384
PNG
(CHEMBL2348858)
Show SMILES Cn1nc(-c2cnc3[nH]cc(C(=O)NC(C)(C)C)c3n2)c2cc(CO)ccc12
Show InChI InChI=1S/C20H22N6O2/c1-20(2,3)24-19(28)13-8-21-18-17(13)23-14(9-22-18)16-12-7-11(10-27)5-6-15(12)26(4)25-16/h5-9,27H,10H2,1-4H3,(H,21,22)(H,24,28)
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n/an/a 5n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant truncated SYK (360 to 365 amino acid residues) using N-terminally biotinylated EPEGDYEEVLE peptide as substrate asses...

J Med Chem 56: 1677-92 (2013)


Article DOI: 10.1021/jm301720p
BindingDB Entry DOI: 10.7270/Q22N53M0
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [588-1027]


(Human immunodeficiency virus type 1 group M subtyp...)		BDBM27613
PNG
(3-(6-bromo-2-fluoro-3-{1H-pyrazolo[3,4-c]pyridin-3...)
Show SMILES Fc1c(Cc2n[nH]c3cnccc23)ccc(Br)c1Oc1cc(Cl)cc(c1)C#N
Show InChI InChI=1S/C20H11BrClFN4O/c21-16-2-1-12(7-17-15-3-4-25-10-18(15)27-26-17)19(23)20(16)28-14-6-11(9-24)5-13(22)8-14/h1-6,8,10H,7H2,(H,26,27)
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n/an/a 5n/a 2n/an/a8.030



Roche Palo Alto LLC



Assay Description
IC50s were obtained from the inhibition of the RNA-dependent DNA polymerase activity of the HIV-1 reverse transcriptase enzyme using a primer extensi...

J Med Chem 51: 7449-58 (2008)


Article DOI: 10.1021/jm800527x
BindingDB Entry DOI: 10.7270/Q2TQ5ZV0
More data for this
Ligand-Target Pair		3D
3D Structure (docked)
Tyrosine-protein kinase SYK


(Homo sapiens (Human))		BDBM50431370
PNG
(CHEMBL2347991)
Show SMILES CC(C)(C)NC(=O)c1c[nH]c2ncc(nc12)-c1nn(CCC(O)CO)c2cc(F)ccc12
Show InChI InChI=1S/C22H25FN6O3/c1-22(2,3)27-21(32)15-9-24-20-19(15)26-16(10-25-20)18-14-5-4-12(23)8-17(14)29(28-18)7-6-13(31)11-30/h4-5,8-10,13,30-31H,6-7,11H2,1-3H3,(H,24,25)(H,27,32)
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n/an/a 5n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant truncated SYK (360 to 365 amino acid residues) using N-terminally biotinylated EPEGDYEEVLE peptide as substrate asses...

J Med Chem 56: 1677-92 (2013)


Article DOI: 10.1021/jm301720p
BindingDB Entry DOI: 10.7270/Q22N53M0
More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (Human))		BDBM50431395
PNG
(CHEMBL2347415)
Show SMILES CN(C)CCCn1nc(-c2cnc3[nH]cc(C(=O)NC(C)(C)C)c3n2)c2cc(OC(F)F)ccc12
Show InChI InChI=1S/C24H29F2N7O2/c1-24(2,3)30-22(34)16-12-27-21-20(16)29-17(13-28-21)19-15-11-14(35-23(25)26)7-8-18(15)33(31-19)10-6-9-32(4)5/h7-8,11-13,23H,6,9-10H2,1-5H3,(H,27,28)(H,30,34)
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n/an/a 5n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant truncated SYK (360 to 365 amino acid residues) using N-terminally biotinylated EPEGDYEEVLE peptide as substrate asses...

J Med Chem 56: 1677-92 (2013)


Article DOI: 10.1021/jm301720p
BindingDB Entry DOI: 10.7270/Q22N53M0
More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (Human))		BDBM50431371
PNG
(CHEMBL2347989)
Show SMILES CC(C)(C)NC(=O)c1c[nH]c2ncc(nc12)-c1nn(CCCS(C)(=O)=O)c2cc(F)ccc12
Show InChI InChI=1S/C22H25FN6O3S/c1-22(2,3)27-21(30)15-11-24-20-19(15)26-16(12-25-20)18-14-7-6-13(23)10-17(14)29(28-18)8-5-9-33(4,31)32/h6-7,10-12H,5,8-9H2,1-4H3,(H,24,25)(H,27,30)
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n/an/a 5n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant truncated SYK (360 to 365 amino acid residues) using N-terminally biotinylated EPEGDYEEVLE peptide as substrate asses...

J Med Chem 56: 1677-92 (2013)


Article DOI: 10.1021/jm301720p
BindingDB Entry DOI: 10.7270/Q22N53M0
More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (Human))		BDBM50431387
PNG
(CHEMBL2348856)
Show SMILES Cn1nc(-c2cnc3[nH]cc(C(=O)NC(C)(C)CO)c3n2)c2ccc(Cl)cc12
Show InChI InChI=1S/C19H19ClN6O2/c1-19(2,9-27)24-18(28)12-7-21-17-16(12)23-13(8-22-17)15-11-5-4-10(20)6-14(11)26(3)25-15/h4-8,27H,9H2,1-3H3,(H,21,22)(H,24,28)
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n/an/a 6n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant truncated SYK (360 to 365 amino acid residues) using N-terminally biotinylated EPEGDYEEVLE peptide as substrate asses...

J Med Chem 56: 1677-92 (2013)


Article DOI: 10.1021/jm301720p
BindingDB Entry DOI: 10.7270/Q22N53M0
More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (Human))		BDBM50400046
PNG
(CHEMBL2177737)
Show SMILES COc1ccc(Nc2nc(nc3scnc23)-c2cccc(c2)C(=O)Nc2ccc(cc2)C(O)=O)cc1OC
Show InChI InChI=1S/C27H21N5O5S/c1-36-20-11-10-19(13-21(20)37-2)29-24-22-26(38-14-28-22)32-23(31-24)16-4-3-5-17(12-16)25(33)30-18-8-6-15(7-9-18)27(34)35/h3-14H,1-2H3,(H,30,33)(H,34,35)(H,29,31,32)
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n/an/a 7n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant truncated SYK (360 to 365 amino acid residues) using N-terminally biotinylated EPEGDYEEVLE peptide as substrate asses...

J Med Chem 56: 1677-92 (2013)


Article DOI: 10.1021/jm301720p
BindingDB Entry DOI: 10.7270/Q22N53M0
More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (Human))		BDBM50431390
PNG
(CHEMBL2348853)
Show SMILES Cn1nc(-c2cnc3[nH]cc(C(=O)NC(C)(C)C)c3n2)c2ccc(Cl)cc12
Show InChI InChI=1S/C19H19ClN6O/c1-19(2,3)24-18(27)12-8-21-17-16(12)23-13(9-22-17)15-11-6-5-10(20)7-14(11)26(4)25-15/h5-9H,1-4H3,(H,21,22)(H,24,27)
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n/an/a 7n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant truncated SYK (360 to 365 amino acid residues) using N-terminally biotinylated EPEGDYEEVLE peptide as substrate asses...

J Med Chem 56: 1677-92 (2013)


Article DOI: 10.1021/jm301720p
BindingDB Entry DOI: 10.7270/Q22N53M0
More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (Human))		BDBM50400046
PNG
(CHEMBL2177737)
Show SMILES COc1ccc(Nc2nc(nc3scnc23)-c2cccc(c2)C(=O)Nc2ccc(cc2)C(O)=O)cc1OC
Show InChI InChI=1S/C27H21N5O5S/c1-36-20-11-10-19(13-21(20)37-2)29-24-22-26(38-14-28-22)32-23(31-24)16-4-3-5-17(12-16)25(33)30-18-8-6-15(7-9-18)27(34)35/h3-14H,1-2H3,(H,30,33)(H,34,35)(H,29,31,32)
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n/an/a 7n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant spleen tyrosine kinase (360 to 635 amino acid residues) after 10 mins by scintillation counting analysis

J Med Chem 55: 10414-23 (2012)


Article DOI: 10.1021/jm301367c
BindingDB Entry DOI: 10.7270/Q2057H23
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [588-1027]


(Human immunodeficiency virus type 1 group M subtyp...)		BDBM27611
PNG
(3-[6-bromo-2-fluoro-3-({6-methyl-7-oxo-1H,6H,7H-py...)
Show SMILES Cn1ccc2c(Cc3ccc(Br)c(Oc4cc(Cl)cc(c4)C#N)c3F)[nH]nc2c1=O
Show InChI InChI=1S/C21H13BrClFN4O2/c1-28-5-4-15-17(26-27-19(15)21(28)29)8-12-2-3-16(22)20(18(12)24)30-14-7-11(10-25)6-13(23)9-14/h2-7,9H,8H2,1H3,(H,26,27)
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n/an/a 8n/a 4n/an/a8.030



Roche Palo Alto LLC



Assay Description
IC50s were obtained from the inhibition of the RNA-dependent DNA polymerase activity of the HIV-1 reverse transcriptase enzyme using a primer extensi...

J Med Chem 51: 7449-58 (2008)


Article DOI: 10.1021/jm800527x
BindingDB Entry DOI: 10.7270/Q2TQ5ZV0
More data for this
Ligand-Target Pair		3D
3D Structure (docked)
Gag-Pol polyprotein [588-1027]


(Human immunodeficiency virus type 1 group M subtyp...)		BDBM27612
PNG
(3-(6-bromo-2-fluoro-3-{1H-pyrazolo[3,4-b]pyridin-3...)
Show SMILES Fc1c(Cc2n[nH]c3ncccc23)ccc(Br)c1Oc1cc(Cl)cc(c1)C#N
Show InChI InChI=1S/C20H11BrClFN4O/c21-16-4-3-12(8-17-15-2-1-5-25-20(15)27-26-17)18(23)19(16)28-14-7-11(10-24)6-13(22)9-14/h1-7,9H,8H2,(H,25,26,27)
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n/an/a 8n/a 1n/an/a8.030



Roche Palo Alto LLC



Assay Description
IC50s were obtained from the inhibition of the RNA-dependent DNA polymerase activity of the HIV-1 reverse transcriptase enzyme using a primer extensi...

J Med Chem 51: 7449-58 (2008)


Article DOI: 10.1021/jm800527x
BindingDB Entry DOI: 10.7270/Q2TQ5ZV0
More data for this
Ligand-Target Pair		3D
3D Structure (docked)
Gag-Pol polyprotein [588-1027,K691N,Y769C]/[588-1147,K691N,Y769C]


(Human immunodeficiency virus type 1)		BDBM27613
PNG
(3-(6-bromo-2-fluoro-3-{1H-pyrazolo[3,4-c]pyridin-3...)
Show SMILES Fc1c(Cc2n[nH]c3cnccc23)ccc(Br)c1Oc1cc(Cl)cc(c1)C#N
Show InChI InChI=1S/C20H11BrClFN4O/c21-16-2-1-12(7-17-15-3-4-25-10-18(15)27-26-17)19(23)20(16)28-14-6-11(9-24)5-13(22)8-14/h1-6,8,10H,7H2,(H,26,27)
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n/an/a 9n/a 18n/an/a8.030



Roche Palo Alto LLC



Assay Description
IC50s were obtained from the inhibition of the RNA-dependent DNA polymerase activity of the HIV-1 reverse transcriptase enzyme using a primer extensi...

J Med Chem 51: 7449-58 (2008)


Article DOI: 10.1021/jm800527x
BindingDB Entry DOI: 10.7270/Q2TQ5ZV0
More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (Human))		BDBM50431378
PNG
(CHEMBL2347414)
Show SMILES Cn1nc(-c2cnc3[nH]cc(C(=O)N[C@@]4(C)C[C@H](N)C4)c3n2)c2ccc(F)cc12 |r,wU:17.17,14.14,wD:14.13,(53.18,-18.88,;51.65,-18.73,;50.62,-19.88,;49.21,-19.26,;47.88,-20.04,;47.89,-21.59,;46.55,-22.36,;45.21,-21.59,;43.75,-22.07,;42.83,-20.82,;43.74,-19.57,;43.25,-18.11,;44.28,-16.96,;41.75,-17.79,;41.26,-16.33,;40.16,-17.41,;41.96,-14.96,;40.58,-14.26,;40.1,-12.8,;39.89,-15.64,;45.21,-20.04,;46.55,-19.27,;49.37,-17.72,;48.34,-16.59,;48.8,-15.14,;50.3,-14.8,;50.77,-13.34,;51.34,-15.94,;50.87,-17.4,)|
Show InChI InChI=1S/C20H20FN7O/c1-20(6-11(22)7-20)26-19(29)13-8-23-18-17(13)25-14(9-24-18)16-12-4-3-10(21)5-15(12)28(2)27-16/h3-5,8-9,11H,6-7,22H2,1-2H3,(H,23,24)(H,26,29)/t11-,20-
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n/an/a 10n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant truncated SYK (360 to 365 amino acid residues) using N-terminally biotinylated EPEGDYEEVLE peptide as substrate asses...

J Med Chem 56: 1677-92 (2013)


Article DOI: 10.1021/jm301720p
BindingDB Entry DOI: 10.7270/Q22N53M0
More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (Human))		BDBM50431380
PNG
(CHEMBL2347407)
Show SMILES CC(C)(C)NC(=O)c1c[nH]c2ncc(nc12)-c1n[nH]c2c(cccc12)C(C)(C)O
Show InChI InChI=1S/C21H24N6O2/c1-20(2,3)25-19(28)12-9-22-18-17(12)24-14(10-23-18)16-11-7-6-8-13(21(4,5)29)15(11)26-27-16/h6-10,29H,1-5H3,(H,22,23)(H,25,28)(H,26,27)
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n/an/a 10n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant truncated SYK (360 to 365 amino acid residues) using N-terminally biotinylated EPEGDYEEVLE peptide as substrate asses...

J Med Chem 56: 1677-92 (2013)


Article DOI: 10.1021/jm301720p
BindingDB Entry DOI: 10.7270/Q22N53M0
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [588-1027,K691N,Y769C]/[588-1147,K691N,Y769C]


(Human immunodeficiency virus type 1)		BDBM27611
PNG
(3-[6-bromo-2-fluoro-3-({6-methyl-7-oxo-1H,6H,7H-py...)
Show SMILES Cn1ccc2c(Cc3ccc(Br)c(Oc4cc(Cl)cc(c4)C#N)c3F)[nH]nc2c1=O
Show InChI InChI=1S/C21H13BrClFN4O2/c1-28-5-4-15-17(26-27-19(15)21(28)29)8-12-2-3-16(22)20(18(12)24)30-14-7-11(10-25)6-13(23)9-14/h2-7,9H,8H2,1H3,(H,26,27)
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n/an/a 12n/a 97n/an/a8.030



Roche Palo Alto LLC



Assay Description
IC50s were obtained from the inhibition of the RNA-dependent DNA polymerase activity of the HIV-1 reverse transcriptase enzyme using a primer extensi...

J Med Chem 51: 7449-58 (2008)


Article DOI: 10.1021/jm800527x
BindingDB Entry DOI: 10.7270/Q2TQ5ZV0
More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (Human))		BDBM50431388
PNG
(CHEMBL2348855)
Show SMILES C[C@@H](CO)NC(=O)c1c[nH]c2ncc(nc12)-c1nn(C)c2cc(Cl)ccc12 |r|
Show InChI InChI=1S/C18H17ClN6O2/c1-9(8-26)22-18(27)12-6-20-17-16(12)23-13(7-21-17)15-11-4-3-10(19)5-14(11)25(2)24-15/h3-7,9,26H,8H2,1-2H3,(H,20,21)(H,22,27)/t9-/m0/s1
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n/an/a 13n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant truncated SYK (360 to 365 amino acid residues) using N-terminally biotinylated EPEGDYEEVLE peptide as substrate asses...

J Med Chem 56: 1677-92 (2013)


Article DOI: 10.1021/jm301720p
BindingDB Entry DOI: 10.7270/Q22N53M0
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [588-1027,K691N,Y769C]/[588-1147,K691N,Y769C]


(Human immunodeficiency virus type 1)		BDBM27615
PNG
(3-(6-bromo-2-fluoro-3-{1H-pyrazolo[3,4-b]pyrazin-3...)
Show SMILES Fc1c(Cc2n[nH]c3nccnc23)ccc(Br)c1Oc1cc(Cl)cc(c1)C#N
Show InChI InChI=1S/C19H10BrClFN5O/c20-14-2-1-11(7-15-17-19(27-26-15)25-4-3-24-17)16(22)18(14)28-13-6-10(9-23)5-12(21)8-13/h1-6,8H,7H2,(H,25,26,27)
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n/an/a 14n/a>100n/an/a8.030



Roche Palo Alto LLC



Assay Description
IC50s were obtained from the inhibition of the RNA-dependent DNA polymerase activity of the HIV-1 reverse transcriptase enzyme using a primer extensi...

J Med Chem 51: 7449-58 (2008)


Article DOI: 10.1021/jm800527x
BindingDB Entry DOI: 10.7270/Q2TQ5ZV0
More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (Human))		BDBM50431393
PNG
(CHEMBL2348850)
Show SMILES COc1cc(cc(OC)c1OC)-c1cnc2[nH]cc(C(=O)NC(C)C)c2n1
Show InChI InChI=1S/C19H22N4O4/c1-10(2)22-19(24)12-8-20-18-16(12)23-13(9-21-18)11-6-14(25-3)17(27-5)15(7-11)26-4/h6-10H,1-5H3,(H,20,21)(H,22,24)
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n/an/a 14n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant truncated SYK (360 to 365 amino acid residues) using N-terminally biotinylated EPEGDYEEVLE peptide as substrate asses...

J Med Chem 56: 1677-92 (2013)


Article DOI: 10.1021/jm301720p
BindingDB Entry DOI: 10.7270/Q22N53M0
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Gag-Pol polyprotein [588-1027,K691N,Y769C]/[588-1147,K691N,Y769C]


(Human immunodeficiency virus type 1)		BDBM27609
PNG
(3-{[4-bromo-3-(3-chloro-5-cyanophenoxy)-2-fluoroph...)
Show SMILES Fc1c(Cc2n[nH]c3c(cccc23)C#N)ccc(Br)c1Oc1cc(Cl)cc(c1)C#N
Show InChI InChI=1S/C22H11BrClFN4O/c23-18-5-4-13(8-19-17-3-1-2-14(11-27)21(17)29-28-19)20(25)22(18)30-16-7-12(10-26)6-15(24)9-16/h1-7,9H,8H2,(H,28,29)
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n/an/a 15n/a 53n/an/a8.030



Roche Palo Alto LLC



Assay Description
IC50s were obtained from the inhibition of the RNA-dependent DNA polymerase activity of the HIV-1 reverse transcriptase enzyme using a primer extensi...

J Med Chem 51: 7449-58 (2008)


Article DOI: 10.1021/jm800527x
BindingDB Entry DOI: 10.7270/Q2TQ5ZV0
More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (Human))		BDBM50431369
PNG
(CHEMBL2347992)
Show SMILES CC(C)(CO)NC(=O)c1c[nH]c2ncc(nc12)-c1nn(CCCS(C)(=O)=O)c2cc(F)ccc12
Show InChI InChI=1S/C22H25FN6O4S/c1-22(2,12-30)27-21(31)15-10-24-20-19(15)26-16(11-25-20)18-14-6-5-13(23)9-17(14)29(28-18)7-4-8-34(3,32)33/h5-6,9-11,30H,4,7-8,12H2,1-3H3,(H,24,25)(H,27,31)
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n/an/a 16n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant truncated SYK (360 to 365 amino acid residues) using N-terminally biotinylated EPEGDYEEVLE peptide as substrate asses...

J Med Chem 56: 1677-92 (2013)


Article DOI: 10.1021/jm301720p
BindingDB Entry DOI: 10.7270/Q22N53M0
More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (Human))		BDBM50431402
PNG
(CHEMBL2347990)
Show SMILES CC(C)(CO)NC(=O)c1c[nH]c2ncc(nc12)-c1nn(CCC(O)CO)c2cc(F)ccc12
Show InChI InChI=1S/C22H25FN6O4/c1-22(2,11-31)27-21(33)15-8-24-20-19(15)26-16(9-25-20)18-14-4-3-12(23)7-17(14)29(28-18)6-5-13(32)10-30/h3-4,7-9,13,30-32H,5-6,10-11H2,1-2H3,(H,24,25)(H,27,33)
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n/an/a 16n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant truncated SYK (360 to 365 amino acid residues) using N-terminally biotinylated EPEGDYEEVLE peptide as substrate asses...

J Med Chem 56: 1677-92 (2013)


Article DOI: 10.1021/jm301720p
BindingDB Entry DOI: 10.7270/Q22N53M0
More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (Human))		BDBM50400035
PNG
(CHEMBL2177735 | US9169259, I-84)
Show SMILES CC1CCCN1c1cccc(Nc2cc(nn3ccnc23)-c2cccc(CN)c2)n1
Show InChI InChI=1S/C23H25N7/c1-16-5-4-11-29(16)22-9-3-8-21(27-22)26-20-14-19(28-30-12-10-25-23(20)30)18-7-2-6-17(13-18)15-24/h2-3,6-10,12-14,16H,4-5,11,15,24H2,1H3,(H,26,27)
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n/an/a 16n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant spleen tyrosine kinase (360 to 635 amino acid residues) after 10 mins by scintillation counting analysis

J Med Chem 55: 10414-23 (2012)


Article DOI: 10.1021/jm301367c
BindingDB Entry DOI: 10.7270/Q2057H23
More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (Human))		BDBM50431381
PNG
(FOSTAMATINIB | R-788 Free acid | R-935788 Free aci...)
Show SMILES COc1cc(Nc2ncc(F)c(Nc3ccc4OC(C)(C)C(=O)N(COP(O)(O)=O)c4n3)n2)cc(OC)c1OC
Show InChI InChI=1S/C23H26FN6O9P/c1-23(2)21(31)30(11-38-40(32,33)34)20-14(39-23)6-7-17(28-20)27-19-13(24)10-25-22(29-19)26-12-8-15(35-3)18(37-5)16(9-12)36-4/h6-10H,11H2,1-5H3,(H2,32,33,34)(H2,25,26,27,28,29)
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n/an/a 17n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant truncated SYK (360 to 365 amino acid residues) using N-terminally biotinylated EPEGDYEEVLE peptide as substrate asses...

J Med Chem 56: 1677-92 (2013)


Article DOI: 10.1021/jm301720p
BindingDB Entry DOI: 10.7270/Q22N53M0
More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (Human))		BDBM50400034
PNG
(FOSTAMATINIB DISODIUM | R788 SODIUM | R935788 SODI...)
Show SMILES COc1cc(Nc2ncc(F)c(Nc3ccc4OC(C)(C)C(=O)N(COP([O-])([O-])=O)c4n3)n2)cc(OC)c1OC
Show InChI InChI=1S/C23H26FN6O9P/c1-23(2)21(31)30(11-38-40(32,33)34)20-14(39-23)6-7-17(28-20)27-19-13(24)10-25-22(29-19)26-12-8-15(35-3)18(37-5)16(9-12)36-4/h6-10H,11H2,1-5H3,(H2,32,33,34)(H2,25,26,27,28,29)/p-2
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n/an/a 17n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant spleen tyrosine kinase (360 to 635 amino acid residues) after 10 mins by scintillation counting analysis

J Med Chem 55: 10414-23 (2012)


Article DOI: 10.1021/jm301367c
BindingDB Entry DOI: 10.7270/Q2057H23
More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (Human))		BDBM50431365
PNG
(CHEMBL2347999)
Show SMILES CN1CCC(CC1)c1nn(-c2cnc3[nH]cc(C(=O)NC(C)(C)CO)c3n2)c2ccccc12
Show InChI InChI=1S/C24H29N7O2/c1-24(2,14-32)28-23(33)17-12-25-22-21(17)27-19(13-26-22)31-18-7-5-4-6-16(18)20(29-31)15-8-10-30(3)11-9-15/h4-7,12-13,15,32H,8-11,14H2,1-3H3,(H,25,26)(H,28,33)
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n/an/a 19n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant truncated SYK (360 to 365 amino acid residues) using N-terminally biotinylated EPEGDYEEVLE peptide as substrate asses...

J Med Chem 56: 1677-92 (2013)


Article DOI: 10.1021/jm301720p
BindingDB Entry DOI: 10.7270/Q22N53M0
More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (Human))		BDBM50431377
PNG
(CHEMBL2347416)
Show SMILES CN1CC(Cn2nc(-c3cnc4[nH]cc(C(=O)NC(C)(C)C)c4n3)c3cc(OC(F)F)ccc23)C1
Show InChI InChI=1S/C24H27F2N7O2/c1-24(2,3)30-22(34)16-8-27-21-20(16)29-17(9-28-21)19-15-7-14(35-23(25)26)5-6-18(15)33(31-19)12-13-10-32(4)11-13/h5-9,13,23H,10-12H2,1-4H3,(H,27,28)(H,30,34)
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n/an/a 19n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant truncated SYK (360 to 365 amino acid residues) using N-terminally biotinylated EPEGDYEEVLE peptide as substrate asses...

J Med Chem 56: 1677-92 (2013)


Article DOI: 10.1021/jm301720p
BindingDB Entry DOI: 10.7270/Q22N53M0
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [588-1027,K691N,Y769C]/[588-1147,K691N,Y769C]


(Human immunodeficiency virus type 1)		BDBM27610
PNG
(3-{3-[(7-amino-1H-indazol-3-yl)methyl]-6-bromo-2-f...)
Show SMILES Nc1cccc2c(Cc3ccc(Br)c(Oc4cc(Cl)cc(c4)C#N)c3F)n[nH]c12
Show InChI InChI=1S/C21H13BrClFN4O/c22-16-5-4-12(8-18-15-2-1-3-17(26)20(15)28-27-18)19(24)21(16)29-14-7-11(10-25)6-13(23)9-14/h1-7,9H,8,26H2,(H,27,28)
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n/an/a 22n/a 84n/an/a8.030



Roche Palo Alto LLC



Assay Description
IC50s were obtained from the inhibition of the RNA-dependent DNA polymerase activity of the HIV-1 reverse transcriptase enzyme using a primer extensi...

J Med Chem 51: 7449-58 (2008)


Article DOI: 10.1021/jm800527x
BindingDB Entry DOI: 10.7270/Q2TQ5ZV0
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [588-1027]


(Human immunodeficiency virus type 1 group M subtyp...)		BDBM27610
PNG
(3-{3-[(7-amino-1H-indazol-3-yl)methyl]-6-bromo-2-f...)
Show SMILES Nc1cccc2c(Cc3ccc(Br)c(Oc4cc(Cl)cc(c4)C#N)c3F)n[nH]c12
Show InChI InChI=1S/C21H13BrClFN4O/c22-16-5-4-12(8-18-15-2-1-3-17(26)20(15)28-27-18)19(24)21(16)29-14-7-11(10-25)6-13(23)9-14/h1-7,9H,8,26H2,(H,27,28)
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n/an/a 24n/a 8n/an/a8.030



Roche Palo Alto LLC



Assay Description
IC50s were obtained from the inhibition of the RNA-dependent DNA polymerase activity of the HIV-1 reverse transcriptase enzyme using a primer extensi...

J Med Chem 51: 7449-58 (2008)


Article DOI: 10.1021/jm800527x
BindingDB Entry DOI: 10.7270/Q2TQ5ZV0
More data for this
Ligand-Target Pair		3D
3D Structure (docked)
Gag-Pol polyprotein [588-1027]


(Human immunodeficiency virus type 1 group M subtyp...)		BDBM27609
PNG
(3-{[4-bromo-3-(3-chloro-5-cyanophenoxy)-2-fluoroph...)
Show SMILES Fc1c(Cc2n[nH]c3c(cccc23)C#N)ccc(Br)c1Oc1cc(Cl)cc(c1)C#N
Show InChI InChI=1S/C22H11BrClFN4O/c23-18-5-4-13(8-19-17-3-1-2-14(11-27)21(17)29-28-19)20(25)22(18)30-16-7-12(10-26)6-15(24)9-16/h1-7,9H,8H2,(H,28,29)
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n/an/a 24n/a 5n/an/a8.030



Roche Palo Alto LLC



Assay Description
IC50s were obtained from the inhibition of the RNA-dependent DNA polymerase activity of the HIV-1 reverse transcriptase enzyme using a primer extensi...

J Med Chem 51: 7449-58 (2008)


Article DOI: 10.1021/jm800527x
BindingDB Entry DOI: 10.7270/Q2TQ5ZV0
More data for this
Ligand-Target Pair		3D
3D Structure (docked)
Tyrosine-protein kinase SYK


(Homo sapiens (Human))		BDBM50431394
PNG
(CHEMBL2347998)
Show SMILES CC(C)(CO)NC(=O)c1c[nH]c2ncc(nc12)-n1ncc2ccc(Cl)cc12
Show InChI InChI=1S/C18H17ClN6O2/c1-18(2,9-26)24-17(27)12-7-20-16-15(12)23-14(8-21-16)25-13-5-11(19)4-3-10(13)6-22-25/h3-8,26H,9H2,1-2H3,(H,20,21)(H,24,27)
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n/an/a 24n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant truncated SYK (360 to 365 amino acid residues) using N-terminally biotinylated EPEGDYEEVLE peptide as substrate asses...

J Med Chem 56: 1677-92 (2013)


Article DOI: 10.1021/jm301720p
BindingDB Entry DOI: 10.7270/Q22N53M0
More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (Human))		BDBM50400036
PNG
(CHEMBL2177734 | US9169259, I-68)
Show SMILES CC1CCCN1c1cccc(Nc2cc(nn3ccnc23)-c2cccc(CO)c2)n1
Show InChI InChI=1S/C23H24N6O/c1-16-5-4-11-28(16)22-9-3-8-21(26-22)25-20-14-19(27-29-12-10-24-23(20)29)18-7-2-6-17(13-18)15-30/h2-3,6-10,12-14,16,30H,4-5,11,15H2,1H3,(H,25,26)
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n/an/a 25n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant spleen tyrosine kinase (360 to 635 amino acid residues) after 10 mins by scintillation counting analysis

J Med Chem 55: 10414-23 (2012)


Article DOI: 10.1021/jm301367c
BindingDB Entry DOI: 10.7270/Q2057H23
More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (Human))		BDBM50431366
PNG
(CHEMBL2347996)
Show SMILES CC(C)(C)NC(=O)c1c[nH]c2ncc(nc12)-c1ncn2CCCCc12
Show InChI InChI=1S/C18H22N6O/c1-18(2,3)23-17(25)11-8-19-16-14(11)22-12(9-20-16)15-13-6-4-5-7-24(13)10-21-15/h8-10H,4-7H2,1-3H3,(H,19,20)(H,23,25)
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n/an/a 26n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant truncated SYK (360 to 365 amino acid residues) using N-terminally biotinylated EPEGDYEEVLE peptide as substrate asses...

J Med Chem 56: 1677-92 (2013)


Article DOI: 10.1021/jm301720p
BindingDB Entry DOI: 10.7270/Q22N53M0
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Tyrosine-protein kinase SYK


(Homo sapiens (Human))		BDBM50431374
PNG
(CHEMBL2347419)
Show SMILES CN(C)CCCn1nc(-c2cnc3[nH]cc(C(=O)NC(C)(C)CO)c3n2)c2cc(OC(F)F)ccc12
Show InChI InChI=1S/C24H29F2N7O3/c1-24(2,13-34)30-22(35)16-11-27-21-20(16)29-17(12-28-21)19-15-10-14(36-23(25)26)6-7-18(15)33(31-19)9-5-8-32(3)4/h6-7,10-12,23,34H,5,8-9,13H2,1-4H3,(H,27,28)(H,30,35)
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n/an/a 30n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant truncated SYK (360 to 365 amino acid residues) using N-terminally biotinylated EPEGDYEEVLE peptide as substrate asses...

J Med Chem 56: 1677-92 (2013)


Article DOI: 10.1021/jm301720p
BindingDB Entry DOI: 10.7270/Q22N53M0
More data for this
Ligand-Target Pair
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