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BDBM50175196 A-770041::CHEMBL197603::N-(4-(1-(4-(4-acetylpiperazin-1-yl)cyclohexyl)-4-amino-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl)-1-methyl-1H-indole-2-carboxamide::N-(4-{1-[4-(4-ACETYLPIPERAZIN-1-YL)-TRANS-CYCLOHEXYL]-4-AMINO-1H-PYRAZOLO[3,4-D]PYRIMIDIN-3-YL}-2-METHOXYPHENYL)-1-METHYL-1H-INDOLE-2-CARBOXAMIDE

SMILES: COc1cc(ccc1NC(=O)c1cc2ccccc2n1C)-c1nn([C@H]2CC[C@@H](CC2)N2CCN(CC2)C(C)=O)c2ncnc(N)c12

InChI Key: InChIKey=ZMNWFTYYYCSSTF-SOAUALDESA-N

Data: 22 IC50  1 EC50

PDB links: 1 PDB ID matches this monomer.

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 23 hits for monomerid = 50175196   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Tyrosine-protein kinase Lck


(Homo sapiens (Human))
BDBM50175196
PNG
(A-770041 | CHEMBL197603 | N-(4-(1-(4-(4-acetylpipe...)
Show SMILES COc1cc(ccc1NC(=O)c1cc2ccccc2n1C)-c1nn([C@H]2CC[C@@H](CC2)N2CCN(CC2)C(C)=O)c2ncnc(N)c12 |wU:24.26,wD:27.33,(12.01,-40.62,;10.65,-39.9,;9.34,-40.71,;7.98,-39.99,;6.69,-40.8,;6.72,-42.34,;8.08,-43.07,;9.39,-42.26,;10.75,-42.99,;10.8,-44.53,;9.49,-45.34,;12.15,-45.25,;13.55,-44.59,;14.61,-45.7,;16.14,-45.65,;16.95,-46.95,;16.22,-48.31,;14.69,-48.35,;13.88,-47.05,;12.37,-46.78,;11.26,-47.85,;5.33,-40.07,;3.93,-40.75,;2.86,-39.63,;1.34,-39.83,;.76,-41.26,;-.77,-41.46,;-1.71,-40.23,;-1.12,-38.81,;.4,-38.61,;-3.24,-40.44,;-4.16,-39.21,;-5.67,-39.41,;-6.27,-40.83,;-5.34,-42.05,;-3.81,-41.86,;-7.79,-41.02,;-8.73,-39.8,;-8.4,-42.44,;3.6,-38.26,;3.09,-36.8,;4.09,-35.63,;5.61,-35.92,;6.12,-37.37,;7.63,-37.64,;5.12,-38.54,)|
Show InChI InChI=1S/C34H39N9O3/c1-21(44)41-14-16-42(17-15-41)24-9-11-25(12-10-24)43-33-30(32(35)36-20-37-33)31(39-43)23-8-13-26(29(19-23)46-3)38-34(45)28-18-22-6-4-5-7-27(22)40(28)2/h4-8,13,18-20,24-25H,9-12,14-17H2,1-3H3,(H,38,45)(H2,35,36,37)/t24-,25-
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n/an/a 147n/an/an/an/an/an/a



Abbott Bioresearch Center

Curated by ChEMBL


Assay Description
Inhibitory activity against lck


Bioorg Med Chem Lett 16: 118-22 (2005)


Article DOI: 10.1016/j.bmcl.2005.09.039
BindingDB Entry DOI: 10.7270/Q22F7N07
More data for this
Ligand-Target Pair
Tyrosine-protein kinase LCK


(Mus musculus)
BDBM50175196
PNG
(A-770041 | CHEMBL197603 | N-(4-(1-(4-(4-acetylpipe...)
Show SMILES COc1cc(ccc1NC(=O)c1cc2ccccc2n1C)-c1nn([C@H]2CC[C@@H](CC2)N2CCN(CC2)C(C)=O)c2ncnc(N)c12 |wU:24.26,wD:27.33,(12.01,-40.62,;10.65,-39.9,;9.34,-40.71,;7.98,-39.99,;6.69,-40.8,;6.72,-42.34,;8.08,-43.07,;9.39,-42.26,;10.75,-42.99,;10.8,-44.53,;9.49,-45.34,;12.15,-45.25,;13.55,-44.59,;14.61,-45.7,;16.14,-45.65,;16.95,-46.95,;16.22,-48.31,;14.69,-48.35,;13.88,-47.05,;12.37,-46.78,;11.26,-47.85,;5.33,-40.07,;3.93,-40.75,;2.86,-39.63,;1.34,-39.83,;.76,-41.26,;-.77,-41.46,;-1.71,-40.23,;-1.12,-38.81,;.4,-38.61,;-3.24,-40.44,;-4.16,-39.21,;-5.67,-39.41,;-6.27,-40.83,;-5.34,-42.05,;-3.81,-41.86,;-7.79,-41.02,;-8.73,-39.8,;-8.4,-42.44,;3.6,-38.26,;3.09,-36.8,;4.09,-35.63,;5.61,-35.92,;6.12,-37.37,;7.63,-37.64,;5.12,-38.54,)|
Show InChI InChI=1S/C34H39N9O3/c1-21(44)41-14-16-42(17-15-41)24-9-11-25(12-10-24)43-33-30(32(35)36-20-37-33)31(39-43)23-8-13-26(29(19-23)46-3)38-34(45)28-18-22-6-4-5-7-27(22)40(28)2/h4-8,13,18-20,24-25H,9-12,14-17H2,1-3H3,(H,38,45)(H2,35,36,37)/t24-,25-
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n/an/an/an/a 78n/an/an/an/a



Abbott Bioresearch Center

Curated by ChEMBL


Assay Description
Inhibition of TCR stimulated IL2 production in mice administered orally


Bioorg Med Chem Lett 16: 118-22 (2005)


Article DOI: 10.1016/j.bmcl.2005.09.039
BindingDB Entry DOI: 10.7270/Q22F7N07
More data for this
Ligand-Target Pair
Protein kinase C (PKC)


(Homo sapiens (Human))
BDBM50175196
PNG
(A-770041 | CHEMBL197603 | N-(4-(1-(4-(4-acetylpipe...)
Show SMILES COc1cc(ccc1NC(=O)c1cc2ccccc2n1C)-c1nn([C@H]2CC[C@@H](CC2)N2CCN(CC2)C(C)=O)c2ncnc(N)c12 |wU:24.26,wD:27.33,(12.01,-40.62,;10.65,-39.9,;9.34,-40.71,;7.98,-39.99,;6.69,-40.8,;6.72,-42.34,;8.08,-43.07,;9.39,-42.26,;10.75,-42.99,;10.8,-44.53,;9.49,-45.34,;12.15,-45.25,;13.55,-44.59,;14.61,-45.7,;16.14,-45.65,;16.95,-46.95,;16.22,-48.31,;14.69,-48.35,;13.88,-47.05,;12.37,-46.78,;11.26,-47.85,;5.33,-40.07,;3.93,-40.75,;2.86,-39.63,;1.34,-39.83,;.76,-41.26,;-.77,-41.46,;-1.71,-40.23,;-1.12,-38.81,;.4,-38.61,;-3.24,-40.44,;-4.16,-39.21,;-5.67,-39.41,;-6.27,-40.83,;-5.34,-42.05,;-3.81,-41.86,;-7.79,-41.02,;-8.73,-39.8,;-8.4,-42.44,;3.6,-38.26,;3.09,-36.8,;4.09,-35.63,;5.61,-35.92,;6.12,-37.37,;7.63,-37.64,;5.12,-38.54,)|
Show InChI InChI=1S/C34H39N9O3/c1-21(44)41-14-16-42(17-15-41)24-9-11-25(12-10-24)43-33-30(32(35)36-20-37-33)31(39-43)23-8-13-26(29(19-23)46-3)38-34(45)28-18-22-6-4-5-7-27(22)40(28)2/h4-8,13,18-20,24-25H,9-12,14-17H2,1-3H3,(H,38,45)(H2,35,36,37)/t24-,25-
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n/an/a>2.50E+4n/an/an/an/an/an/a



Abbott Bioresearch Center

Curated by ChEMBL


Assay Description
Inhibitory activity against PKC


Bioorg Med Chem Lett 16: 118-22 (2005)


Article DOI: 10.1016/j.bmcl.2005.09.039
BindingDB Entry DOI: 10.7270/Q22F7N07
More data for this
Ligand-Target Pair
MAP kinase p38


(Homo sapiens (Human))
BDBM50175196
PNG
(A-770041 | CHEMBL197603 | N-(4-(1-(4-(4-acetylpipe...)
Show SMILES COc1cc(ccc1NC(=O)c1cc2ccccc2n1C)-c1nn([C@H]2CC[C@@H](CC2)N2CCN(CC2)C(C)=O)c2ncnc(N)c12 |wU:24.26,wD:27.33,(12.01,-40.62,;10.65,-39.9,;9.34,-40.71,;7.98,-39.99,;6.69,-40.8,;6.72,-42.34,;8.08,-43.07,;9.39,-42.26,;10.75,-42.99,;10.8,-44.53,;9.49,-45.34,;12.15,-45.25,;13.55,-44.59,;14.61,-45.7,;16.14,-45.65,;16.95,-46.95,;16.22,-48.31,;14.69,-48.35,;13.88,-47.05,;12.37,-46.78,;11.26,-47.85,;5.33,-40.07,;3.93,-40.75,;2.86,-39.63,;1.34,-39.83,;.76,-41.26,;-.77,-41.46,;-1.71,-40.23,;-1.12,-38.81,;.4,-38.61,;-3.24,-40.44,;-4.16,-39.21,;-5.67,-39.41,;-6.27,-40.83,;-5.34,-42.05,;-3.81,-41.86,;-7.79,-41.02,;-8.73,-39.8,;-8.4,-42.44,;3.6,-38.26,;3.09,-36.8,;4.09,-35.63,;5.61,-35.92,;6.12,-37.37,;7.63,-37.64,;5.12,-38.54,)|
Show InChI InChI=1S/C34H39N9O3/c1-21(44)41-14-16-42(17-15-41)24-9-11-25(12-10-24)43-33-30(32(35)36-20-37-33)31(39-43)23-8-13-26(29(19-23)46-3)38-34(45)28-18-22-6-4-5-7-27(22)40(28)2/h4-8,13,18-20,24-25H,9-12,14-17H2,1-3H3,(H,38,45)(H2,35,36,37)/t24-,25-
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n/an/a>2.50E+4n/an/an/an/an/an/a



Abbott Bioresearch Center

Curated by ChEMBL


Assay Description
Inhibitory activity against p38


Bioorg Med Chem Lett 16: 118-22 (2005)


Article DOI: 10.1016/j.bmcl.2005.09.039
BindingDB Entry DOI: 10.7270/Q22F7N07
More data for this
Ligand-Target Pair
Inhibitor of NF-kappa-B kinase (IKK)


(Homo sapiens (Human))
BDBM50175196
PNG
(A-770041 | CHEMBL197603 | N-(4-(1-(4-(4-acetylpipe...)
Show SMILES COc1cc(ccc1NC(=O)c1cc2ccccc2n1C)-c1nn([C@H]2CC[C@@H](CC2)N2CCN(CC2)C(C)=O)c2ncnc(N)c12 |wU:24.26,wD:27.33,(12.01,-40.62,;10.65,-39.9,;9.34,-40.71,;7.98,-39.99,;6.69,-40.8,;6.72,-42.34,;8.08,-43.07,;9.39,-42.26,;10.75,-42.99,;10.8,-44.53,;9.49,-45.34,;12.15,-45.25,;13.55,-44.59,;14.61,-45.7,;16.14,-45.65,;16.95,-46.95,;16.22,-48.31,;14.69,-48.35,;13.88,-47.05,;12.37,-46.78,;11.26,-47.85,;5.33,-40.07,;3.93,-40.75,;2.86,-39.63,;1.34,-39.83,;.76,-41.26,;-.77,-41.46,;-1.71,-40.23,;-1.12,-38.81,;.4,-38.61,;-3.24,-40.44,;-4.16,-39.21,;-5.67,-39.41,;-6.27,-40.83,;-5.34,-42.05,;-3.81,-41.86,;-7.79,-41.02,;-8.73,-39.8,;-8.4,-42.44,;3.6,-38.26,;3.09,-36.8,;4.09,-35.63,;5.61,-35.92,;6.12,-37.37,;7.63,-37.64,;5.12,-38.54,)|
Show InChI InChI=1S/C34H39N9O3/c1-21(44)41-14-16-42(17-15-41)24-9-11-25(12-10-24)43-33-30(32(35)36-20-37-33)31(39-43)23-8-13-26(29(19-23)46-3)38-34(45)28-18-22-6-4-5-7-27(22)40(28)2/h4-8,13,18-20,24-25H,9-12,14-17H2,1-3H3,(H,38,45)(H2,35,36,37)/t24-,25-
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n/an/a>2.50E+4n/an/an/an/an/an/a



Abbott Bioresearch Center

Curated by ChEMBL


Assay Description
Inhibitory activity against IKK1


Bioorg Med Chem Lett 16: 118-22 (2005)


Article DOI: 10.1016/j.bmcl.2005.09.039
BindingDB Entry DOI: 10.7270/Q22F7N07
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Lyn


(Homo sapiens (Human))
BDBM50175196
PNG
(A-770041 | CHEMBL197603 | N-(4-(1-(4-(4-acetylpipe...)
Show SMILES COc1cc(ccc1NC(=O)c1cc2ccccc2n1C)-c1nn([C@H]2CC[C@@H](CC2)N2CCN(CC2)C(C)=O)c2ncnc(N)c12 |wU:24.26,wD:27.33,(12.01,-40.62,;10.65,-39.9,;9.34,-40.71,;7.98,-39.99,;6.69,-40.8,;6.72,-42.34,;8.08,-43.07,;9.39,-42.26,;10.75,-42.99,;10.8,-44.53,;9.49,-45.34,;12.15,-45.25,;13.55,-44.59,;14.61,-45.7,;16.14,-45.65,;16.95,-46.95,;16.22,-48.31,;14.69,-48.35,;13.88,-47.05,;12.37,-46.78,;11.26,-47.85,;5.33,-40.07,;3.93,-40.75,;2.86,-39.63,;1.34,-39.83,;.76,-41.26,;-.77,-41.46,;-1.71,-40.23,;-1.12,-38.81,;.4,-38.61,;-3.24,-40.44,;-4.16,-39.21,;-5.67,-39.41,;-6.27,-40.83,;-5.34,-42.05,;-3.81,-41.86,;-7.79,-41.02,;-8.73,-39.8,;-8.4,-42.44,;3.6,-38.26,;3.09,-36.8,;4.09,-35.63,;5.61,-35.92,;6.12,-37.37,;7.63,-37.64,;5.12,-38.54,)|
Show InChI InChI=1S/C34H39N9O3/c1-21(44)41-14-16-42(17-15-41)24-9-11-25(12-10-24)43-33-30(32(35)36-20-37-33)31(39-43)23-8-13-26(29(19-23)46-3)38-34(45)28-18-22-6-4-5-7-27(22)40(28)2/h4-8,13,18-20,24-25H,9-12,14-17H2,1-3H3,(H,38,45)(H2,35,36,37)/t24-,25-
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n/an/a 1.18E+3n/an/an/an/an/an/a



Abbott Bioresearch Center

Curated by ChEMBL


Assay Description
Inhibitory activity against lyn


Bioorg Med Chem Lett 16: 118-22 (2005)


Article DOI: 10.1016/j.bmcl.2005.09.039
BindingDB Entry DOI: 10.7270/Q22F7N07
More data for this
Ligand-Target Pair
MAP kinase-activated protein kinase 2


(Homo sapiens (Human))
BDBM50175196
PNG
(A-770041 | CHEMBL197603 | N-(4-(1-(4-(4-acetylpipe...)
Show SMILES COc1cc(ccc1NC(=O)c1cc2ccccc2n1C)-c1nn([C@H]2CC[C@@H](CC2)N2CCN(CC2)C(C)=O)c2ncnc(N)c12 |wU:24.26,wD:27.33,(12.01,-40.62,;10.65,-39.9,;9.34,-40.71,;7.98,-39.99,;6.69,-40.8,;6.72,-42.34,;8.08,-43.07,;9.39,-42.26,;10.75,-42.99,;10.8,-44.53,;9.49,-45.34,;12.15,-45.25,;13.55,-44.59,;14.61,-45.7,;16.14,-45.65,;16.95,-46.95,;16.22,-48.31,;14.69,-48.35,;13.88,-47.05,;12.37,-46.78,;11.26,-47.85,;5.33,-40.07,;3.93,-40.75,;2.86,-39.63,;1.34,-39.83,;.76,-41.26,;-.77,-41.46,;-1.71,-40.23,;-1.12,-38.81,;.4,-38.61,;-3.24,-40.44,;-4.16,-39.21,;-5.67,-39.41,;-6.27,-40.83,;-5.34,-42.05,;-3.81,-41.86,;-7.79,-41.02,;-8.73,-39.8,;-8.4,-42.44,;3.6,-38.26,;3.09,-36.8,;4.09,-35.63,;5.61,-35.92,;6.12,-37.37,;7.63,-37.64,;5.12,-38.54,)|
Show InChI InChI=1S/C34H39N9O3/c1-21(44)41-14-16-42(17-15-41)24-9-11-25(12-10-24)43-33-30(32(35)36-20-37-33)31(39-43)23-8-13-26(29(19-23)46-3)38-34(45)28-18-22-6-4-5-7-27(22)40(28)2/h4-8,13,18-20,24-25H,9-12,14-17H2,1-3H3,(H,38,45)(H2,35,36,37)/t24-,25-
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n/an/a>2.50E+4n/an/an/an/an/an/a



Abbott Bioresearch Center

Curated by ChEMBL


Assay Description
Inhibitory activity against MK2


Bioorg Med Chem Lett 16: 118-22 (2005)


Article DOI: 10.1016/j.bmcl.2005.09.039
BindingDB Entry DOI: 10.7270/Q22F7N07
More data for this
Ligand-Target Pair
SRC


(Homo sapiens (Human))
BDBM50175196
PNG
(A-770041 | CHEMBL197603 | N-(4-(1-(4-(4-acetylpipe...)
Show SMILES COc1cc(ccc1NC(=O)c1cc2ccccc2n1C)-c1nn([C@H]2CC[C@@H](CC2)N2CCN(CC2)C(C)=O)c2ncnc(N)c12 |wU:24.26,wD:27.33,(12.01,-40.62,;10.65,-39.9,;9.34,-40.71,;7.98,-39.99,;6.69,-40.8,;6.72,-42.34,;8.08,-43.07,;9.39,-42.26,;10.75,-42.99,;10.8,-44.53,;9.49,-45.34,;12.15,-45.25,;13.55,-44.59,;14.61,-45.7,;16.14,-45.65,;16.95,-46.95,;16.22,-48.31,;14.69,-48.35,;13.88,-47.05,;12.37,-46.78,;11.26,-47.85,;5.33,-40.07,;3.93,-40.75,;2.86,-39.63,;1.34,-39.83,;.76,-41.26,;-.77,-41.46,;-1.71,-40.23,;-1.12,-38.81,;.4,-38.61,;-3.24,-40.44,;-4.16,-39.21,;-5.67,-39.41,;-6.27,-40.83,;-5.34,-42.05,;-3.81,-41.86,;-7.79,-41.02,;-8.73,-39.8,;-8.4,-42.44,;3.6,-38.26,;3.09,-36.8,;4.09,-35.63,;5.61,-35.92,;6.12,-37.37,;7.63,-37.64,;5.12,-38.54,)|
Show InChI InChI=1S/C34H39N9O3/c1-21(44)41-14-16-42(17-15-41)24-9-11-25(12-10-24)43-33-30(32(35)36-20-37-33)31(39-43)23-8-13-26(29(19-23)46-3)38-34(45)28-18-22-6-4-5-7-27(22)40(28)2/h4-8,13,18-20,24-25H,9-12,14-17H2,1-3H3,(H,38,45)(H2,35,36,37)/t24-,25-
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n/an/a 1.41E+4n/an/an/an/an/an/a



Abbott Bioresearch Center

Curated by ChEMBL


Assay Description
Inhibitory activity against fgr


Bioorg Med Chem Lett 16: 118-22 (2005)


Article DOI: 10.1016/j.bmcl.2005.09.039
BindingDB Entry DOI: 10.7270/Q22F7N07
More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (Human))
BDBM50175196
PNG
(A-770041 | CHEMBL197603 | N-(4-(1-(4-(4-acetylpipe...)
Show SMILES COc1cc(ccc1NC(=O)c1cc2ccccc2n1C)-c1nn([C@H]2CC[C@@H](CC2)N2CCN(CC2)C(C)=O)c2ncnc(N)c12 |wU:24.26,wD:27.33,(12.01,-40.62,;10.65,-39.9,;9.34,-40.71,;7.98,-39.99,;6.69,-40.8,;6.72,-42.34,;8.08,-43.07,;9.39,-42.26,;10.75,-42.99,;10.8,-44.53,;9.49,-45.34,;12.15,-45.25,;13.55,-44.59,;14.61,-45.7,;16.14,-45.65,;16.95,-46.95,;16.22,-48.31,;14.69,-48.35,;13.88,-47.05,;12.37,-46.78,;11.26,-47.85,;5.33,-40.07,;3.93,-40.75,;2.86,-39.63,;1.34,-39.83,;.76,-41.26,;-.77,-41.46,;-1.71,-40.23,;-1.12,-38.81,;.4,-38.61,;-3.24,-40.44,;-4.16,-39.21,;-5.67,-39.41,;-6.27,-40.83,;-5.34,-42.05,;-3.81,-41.86,;-7.79,-41.02,;-8.73,-39.8,;-8.4,-42.44,;3.6,-38.26,;3.09,-36.8,;4.09,-35.63,;5.61,-35.92,;6.12,-37.37,;7.63,-37.64,;5.12,-38.54,)|
Show InChI InChI=1S/C34H39N9O3/c1-21(44)41-14-16-42(17-15-41)24-9-11-25(12-10-24)43-33-30(32(35)36-20-37-33)31(39-43)23-8-13-26(29(19-23)46-3)38-34(45)28-18-22-6-4-5-7-27(22)40(28)2/h4-8,13,18-20,24-25H,9-12,14-17H2,1-3H3,(H,38,45)(H2,35,36,37)/t24-,25-
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n/an/a>2.50E+4n/an/an/an/an/an/a



Abbott Bioresearch Center

Curated by ChEMBL


Assay Description
Inhibitory activity against Syk


Bioorg Med Chem Lett 16: 118-22 (2005)


Article DOI: 10.1016/j.bmcl.2005.09.039
BindingDB Entry DOI: 10.7270/Q22F7N07
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM50175196
PNG
(A-770041 | CHEMBL197603 | N-(4-(1-(4-(4-acetylpipe...)
Show SMILES COc1cc(ccc1NC(=O)c1cc2ccccc2n1C)-c1nn([C@H]2CC[C@@H](CC2)N2CCN(CC2)C(C)=O)c2ncnc(N)c12 |wU:24.26,wD:27.33,(12.01,-40.62,;10.65,-39.9,;9.34,-40.71,;7.98,-39.99,;6.69,-40.8,;6.72,-42.34,;8.08,-43.07,;9.39,-42.26,;10.75,-42.99,;10.8,-44.53,;9.49,-45.34,;12.15,-45.25,;13.55,-44.59,;14.61,-45.7,;16.14,-45.65,;16.95,-46.95,;16.22,-48.31,;14.69,-48.35,;13.88,-47.05,;12.37,-46.78,;11.26,-47.85,;5.33,-40.07,;3.93,-40.75,;2.86,-39.63,;1.34,-39.83,;.76,-41.26,;-.77,-41.46,;-1.71,-40.23,;-1.12,-38.81,;.4,-38.61,;-3.24,-40.44,;-4.16,-39.21,;-5.67,-39.41,;-6.27,-40.83,;-5.34,-42.05,;-3.81,-41.86,;-7.79,-41.02,;-8.73,-39.8,;-8.4,-42.44,;3.6,-38.26,;3.09,-36.8,;4.09,-35.63,;5.61,-35.92,;6.12,-37.37,;7.63,-37.64,;5.12,-38.54,)|
Show InChI InChI=1S/C34H39N9O3/c1-21(44)41-14-16-42(17-15-41)24-9-11-25(12-10-24)43-33-30(32(35)36-20-37-33)31(39-43)23-8-13-26(29(19-23)46-3)38-34(45)28-18-22-6-4-5-7-27(22)40(28)2/h4-8,13,18-20,24-25H,9-12,14-17H2,1-3H3,(H,38,45)(H2,35,36,37)/t24-,25-
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n/an/a>2.50E+4n/an/an/an/an/an/a



Abbott Bioresearch Center

Curated by ChEMBL


Assay Description
Inhibitory activity against IRAK4


Bioorg Med Chem Lett 16: 118-22 (2005)


Article DOI: 10.1016/j.bmcl.2005.09.039
BindingDB Entry DOI: 10.7270/Q22F7N07
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 8


(Homo sapiens (Human))
BDBM50175196
PNG
(A-770041 | CHEMBL197603 | N-(4-(1-(4-(4-acetylpipe...)
Show SMILES COc1cc(ccc1NC(=O)c1cc2ccccc2n1C)-c1nn([C@H]2CC[C@@H](CC2)N2CCN(CC2)C(C)=O)c2ncnc(N)c12 |wU:24.26,wD:27.33,(12.01,-40.62,;10.65,-39.9,;9.34,-40.71,;7.98,-39.99,;6.69,-40.8,;6.72,-42.34,;8.08,-43.07,;9.39,-42.26,;10.75,-42.99,;10.8,-44.53,;9.49,-45.34,;12.15,-45.25,;13.55,-44.59,;14.61,-45.7,;16.14,-45.65,;16.95,-46.95,;16.22,-48.31,;14.69,-48.35,;13.88,-47.05,;12.37,-46.78,;11.26,-47.85,;5.33,-40.07,;3.93,-40.75,;2.86,-39.63,;1.34,-39.83,;.76,-41.26,;-.77,-41.46,;-1.71,-40.23,;-1.12,-38.81,;.4,-38.61,;-3.24,-40.44,;-4.16,-39.21,;-5.67,-39.41,;-6.27,-40.83,;-5.34,-42.05,;-3.81,-41.86,;-7.79,-41.02,;-8.73,-39.8,;-8.4,-42.44,;3.6,-38.26,;3.09,-36.8,;4.09,-35.63,;5.61,-35.92,;6.12,-37.37,;7.63,-37.64,;5.12,-38.54,)|
Show InChI InChI=1S/C34H39N9O3/c1-21(44)41-14-16-42(17-15-41)24-9-11-25(12-10-24)43-33-30(32(35)36-20-37-33)31(39-43)23-8-13-26(29(19-23)46-3)38-34(45)28-18-22-6-4-5-7-27(22)40(28)2/h4-8,13,18-20,24-25H,9-12,14-17H2,1-3H3,(H,38,45)(H2,35,36,37)/t24-,25-
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n/an/a>2.50E+4n/an/an/an/an/an/a



Abbott Bioresearch Center

Curated by ChEMBL


Assay Description
Inhibitory activity against COT


Bioorg Med Chem Lett 16: 118-22 (2005)


Article DOI: 10.1016/j.bmcl.2005.09.039
BindingDB Entry DOI: 10.7270/Q22F7N07
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2 and tyrosine-protein kinase TIE-2 (KDR and TIE2)


(Homo sapiens (Human))
BDBM50175196
PNG
(A-770041 | CHEMBL197603 | N-(4-(1-(4-(4-acetylpipe...)
Show SMILES COc1cc(ccc1NC(=O)c1cc2ccccc2n1C)-c1nn([C@H]2CC[C@@H](CC2)N2CCN(CC2)C(C)=O)c2ncnc(N)c12 |wU:24.26,wD:27.33,(12.01,-40.62,;10.65,-39.9,;9.34,-40.71,;7.98,-39.99,;6.69,-40.8,;6.72,-42.34,;8.08,-43.07,;9.39,-42.26,;10.75,-42.99,;10.8,-44.53,;9.49,-45.34,;12.15,-45.25,;13.55,-44.59,;14.61,-45.7,;16.14,-45.65,;16.95,-46.95,;16.22,-48.31,;14.69,-48.35,;13.88,-47.05,;12.37,-46.78,;11.26,-47.85,;5.33,-40.07,;3.93,-40.75,;2.86,-39.63,;1.34,-39.83,;.76,-41.26,;-.77,-41.46,;-1.71,-40.23,;-1.12,-38.81,;.4,-38.61,;-3.24,-40.44,;-4.16,-39.21,;-5.67,-39.41,;-6.27,-40.83,;-5.34,-42.05,;-3.81,-41.86,;-7.79,-41.02,;-8.73,-39.8,;-8.4,-42.44,;3.6,-38.26,;3.09,-36.8,;4.09,-35.63,;5.61,-35.92,;6.12,-37.37,;7.63,-37.64,;5.12,-38.54,)|
Show InChI InChI=1S/C34H39N9O3/c1-21(44)41-14-16-42(17-15-41)24-9-11-25(12-10-24)43-33-30(32(35)36-20-37-33)31(39-43)23-8-13-26(29(19-23)46-3)38-34(45)28-18-22-6-4-5-7-27(22)40(28)2/h4-8,13,18-20,24-25H,9-12,14-17H2,1-3H3,(H,38,45)(H2,35,36,37)/t24-,25-
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n/an/a>5.00E+4n/an/an/an/an/an/a



Abbott Bioresearch Center

Curated by ChEMBL


Assay Description
Inhibitory activity against tie2


Bioorg Med Chem Lett 16: 118-22 (2005)


Article DOI: 10.1016/j.bmcl.2005.09.039
BindingDB Entry DOI: 10.7270/Q22F7N07
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))
BDBM50175196
PNG
(A-770041 | CHEMBL197603 | N-(4-(1-(4-(4-acetylpipe...)
Show SMILES COc1cc(ccc1NC(=O)c1cc2ccccc2n1C)-c1nn([C@H]2CC[C@@H](CC2)N2CCN(CC2)C(C)=O)c2ncnc(N)c12 |wU:24.26,wD:27.33,(12.01,-40.62,;10.65,-39.9,;9.34,-40.71,;7.98,-39.99,;6.69,-40.8,;6.72,-42.34,;8.08,-43.07,;9.39,-42.26,;10.75,-42.99,;10.8,-44.53,;9.49,-45.34,;12.15,-45.25,;13.55,-44.59,;14.61,-45.7,;16.14,-45.65,;16.95,-46.95,;16.22,-48.31,;14.69,-48.35,;13.88,-47.05,;12.37,-46.78,;11.26,-47.85,;5.33,-40.07,;3.93,-40.75,;2.86,-39.63,;1.34,-39.83,;.76,-41.26,;-.77,-41.46,;-1.71,-40.23,;-1.12,-38.81,;.4,-38.61,;-3.24,-40.44,;-4.16,-39.21,;-5.67,-39.41,;-6.27,-40.83,;-5.34,-42.05,;-3.81,-41.86,;-7.79,-41.02,;-8.73,-39.8,;-8.4,-42.44,;3.6,-38.26,;3.09,-36.8,;4.09,-35.63,;5.61,-35.92,;6.12,-37.37,;7.63,-37.64,;5.12,-38.54,)|
Show InChI InChI=1S/C34H39N9O3/c1-21(44)41-14-16-42(17-15-41)24-9-11-25(12-10-24)43-33-30(32(35)36-20-37-33)31(39-43)23-8-13-26(29(19-23)46-3)38-34(45)28-18-22-6-4-5-7-27(22)40(28)2/h4-8,13,18-20,24-25H,9-12,14-17H2,1-3H3,(H,38,45)(H2,35,36,37)/t24-,25-
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n/an/a 9.05E+3n/an/an/an/an/an/a



Abbott Bioresearch Center

Curated by ChEMBL


Assay Description
Inhibitory activity against src


Bioorg Med Chem Lett 16: 118-22 (2005)


Article DOI: 10.1016/j.bmcl.2005.09.039
BindingDB Entry DOI: 10.7270/Q22F7N07
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2 and tyrosine-protein kinase TIE-2 (KDR and TIE2)


(Homo sapiens (Human))
BDBM50175196
PNG
(A-770041 | CHEMBL197603 | N-(4-(1-(4-(4-acetylpipe...)
Show SMILES COc1cc(ccc1NC(=O)c1cc2ccccc2n1C)-c1nn([C@H]2CC[C@@H](CC2)N2CCN(CC2)C(C)=O)c2ncnc(N)c12 |wU:24.26,wD:27.33,(12.01,-40.62,;10.65,-39.9,;9.34,-40.71,;7.98,-39.99,;6.69,-40.8,;6.72,-42.34,;8.08,-43.07,;9.39,-42.26,;10.75,-42.99,;10.8,-44.53,;9.49,-45.34,;12.15,-45.25,;13.55,-44.59,;14.61,-45.7,;16.14,-45.65,;16.95,-46.95,;16.22,-48.31,;14.69,-48.35,;13.88,-47.05,;12.37,-46.78,;11.26,-47.85,;5.33,-40.07,;3.93,-40.75,;2.86,-39.63,;1.34,-39.83,;.76,-41.26,;-.77,-41.46,;-1.71,-40.23,;-1.12,-38.81,;.4,-38.61,;-3.24,-40.44,;-4.16,-39.21,;-5.67,-39.41,;-6.27,-40.83,;-5.34,-42.05,;-3.81,-41.86,;-7.79,-41.02,;-8.73,-39.8,;-8.4,-42.44,;3.6,-38.26,;3.09,-36.8,;4.09,-35.63,;5.61,-35.92,;6.12,-37.37,;7.63,-37.64,;5.12,-38.54,)|
Show InChI InChI=1S/C34H39N9O3/c1-21(44)41-14-16-42(17-15-41)24-9-11-25(12-10-24)43-33-30(32(35)36-20-37-33)31(39-43)23-8-13-26(29(19-23)46-3)38-34(45)28-18-22-6-4-5-7-27(22)40(28)2/h4-8,13,18-20,24-25H,9-12,14-17H2,1-3H3,(H,38,45)(H2,35,36,37)/t24-,25-
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n/an/a>5.00E+4n/an/an/an/an/an/a



Abbott Bioresearch Center

Curated by ChEMBL


Assay Description
Inhibitory activity against kdr


Bioorg Med Chem Lett 16: 118-22 (2005)


Article DOI: 10.1016/j.bmcl.2005.09.039
BindingDB Entry DOI: 10.7270/Q22F7N07
More data for this
Ligand-Target Pair
Non-receptor tyrosine-protein kinase TYK2


(Homo sapiens (Human))
BDBM50175196
PNG
(A-770041 | CHEMBL197603 | N-(4-(1-(4-(4-acetylpipe...)
Show SMILES COc1cc(ccc1NC(=O)c1cc2ccccc2n1C)-c1nn([C@H]2CC[C@@H](CC2)N2CCN(CC2)C(C)=O)c2ncnc(N)c12 |wU:24.26,wD:27.33,(12.01,-40.62,;10.65,-39.9,;9.34,-40.71,;7.98,-39.99,;6.69,-40.8,;6.72,-42.34,;8.08,-43.07,;9.39,-42.26,;10.75,-42.99,;10.8,-44.53,;9.49,-45.34,;12.15,-45.25,;13.55,-44.59,;14.61,-45.7,;16.14,-45.65,;16.95,-46.95,;16.22,-48.31,;14.69,-48.35,;13.88,-47.05,;12.37,-46.78,;11.26,-47.85,;5.33,-40.07,;3.93,-40.75,;2.86,-39.63,;1.34,-39.83,;.76,-41.26,;-.77,-41.46,;-1.71,-40.23,;-1.12,-38.81,;.4,-38.61,;-3.24,-40.44,;-4.16,-39.21,;-5.67,-39.41,;-6.27,-40.83,;-5.34,-42.05,;-3.81,-41.86,;-7.79,-41.02,;-8.73,-39.8,;-8.4,-42.44,;3.6,-38.26,;3.09,-36.8,;4.09,-35.63,;5.61,-35.92,;6.12,-37.37,;7.63,-37.64,;5.12,-38.54,)|
Show InChI InChI=1S/C34H39N9O3/c1-21(44)41-14-16-42(17-15-41)24-9-11-25(12-10-24)43-33-30(32(35)36-20-37-33)31(39-43)23-8-13-26(29(19-23)46-3)38-34(45)28-18-22-6-4-5-7-27(22)40(28)2/h4-8,13,18-20,24-25H,9-12,14-17H2,1-3H3,(H,38,45)(H2,35,36,37)/t24-,25-
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n/an/a>2.50E+4n/an/an/an/an/an/a



Abbott Bioresearch Center

Curated by ChEMBL


Assay Description
Inhibitory activity against TYK2


Bioorg Med Chem Lett 16: 118-22 (2005)


Article DOI: 10.1016/j.bmcl.2005.09.039
BindingDB Entry DOI: 10.7270/Q22F7N07
More data for this
Ligand-Target Pair
Inhibitor of NF-kappa-B kinase (IKK)


(Homo sapiens (Human))
BDBM50175196
PNG
(A-770041 | CHEMBL197603 | N-(4-(1-(4-(4-acetylpipe...)
Show SMILES COc1cc(ccc1NC(=O)c1cc2ccccc2n1C)-c1nn([C@H]2CC[C@@H](CC2)N2CCN(CC2)C(C)=O)c2ncnc(N)c12 |wU:24.26,wD:27.33,(12.01,-40.62,;10.65,-39.9,;9.34,-40.71,;7.98,-39.99,;6.69,-40.8,;6.72,-42.34,;8.08,-43.07,;9.39,-42.26,;10.75,-42.99,;10.8,-44.53,;9.49,-45.34,;12.15,-45.25,;13.55,-44.59,;14.61,-45.7,;16.14,-45.65,;16.95,-46.95,;16.22,-48.31,;14.69,-48.35,;13.88,-47.05,;12.37,-46.78,;11.26,-47.85,;5.33,-40.07,;3.93,-40.75,;2.86,-39.63,;1.34,-39.83,;.76,-41.26,;-.77,-41.46,;-1.71,-40.23,;-1.12,-38.81,;.4,-38.61,;-3.24,-40.44,;-4.16,-39.21,;-5.67,-39.41,;-6.27,-40.83,;-5.34,-42.05,;-3.81,-41.86,;-7.79,-41.02,;-8.73,-39.8,;-8.4,-42.44,;3.6,-38.26,;3.09,-36.8,;4.09,-35.63,;5.61,-35.92,;6.12,-37.37,;7.63,-37.64,;5.12,-38.54,)|
Show InChI InChI=1S/C34H39N9O3/c1-21(44)41-14-16-42(17-15-41)24-9-11-25(12-10-24)43-33-30(32(35)36-20-37-33)31(39-43)23-8-13-26(29(19-23)46-3)38-34(45)28-18-22-6-4-5-7-27(22)40(28)2/h4-8,13,18-20,24-25H,9-12,14-17H2,1-3H3,(H,38,45)(H2,35,36,37)/t24-,25-
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n/an/a>2.50E+4n/an/an/an/an/an/a



Abbott Bioresearch Center

Curated by ChEMBL


Assay Description
Inhibitory activity against IKK2


Bioorg Med Chem Lett 16: 118-22 (2005)


Article DOI: 10.1016/j.bmcl.2005.09.039
BindingDB Entry DOI: 10.7270/Q22F7N07
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Lck


(Homo sapiens (Human))
BDBM50175196
PNG
(A-770041 | CHEMBL197603 | N-(4-(1-(4-(4-acetylpipe...)
Show SMILES COc1cc(ccc1NC(=O)c1cc2ccccc2n1C)-c1nn([C@H]2CC[C@@H](CC2)N2CCN(CC2)C(C)=O)c2ncnc(N)c12 |wU:24.26,wD:27.33,(12.01,-40.62,;10.65,-39.9,;9.34,-40.71,;7.98,-39.99,;6.69,-40.8,;6.72,-42.34,;8.08,-43.07,;9.39,-42.26,;10.75,-42.99,;10.8,-44.53,;9.49,-45.34,;12.15,-45.25,;13.55,-44.59,;14.61,-45.7,;16.14,-45.65,;16.95,-46.95,;16.22,-48.31,;14.69,-48.35,;13.88,-47.05,;12.37,-46.78,;11.26,-47.85,;5.33,-40.07,;3.93,-40.75,;2.86,-39.63,;1.34,-39.83,;.76,-41.26,;-.77,-41.46,;-1.71,-40.23,;-1.12,-38.81,;.4,-38.61,;-3.24,-40.44,;-4.16,-39.21,;-5.67,-39.41,;-6.27,-40.83,;-5.34,-42.05,;-3.81,-41.86,;-7.79,-41.02,;-8.73,-39.8,;-8.4,-42.44,;3.6,-38.26,;3.09,-36.8,;4.09,-35.63,;5.61,-35.92,;6.12,-37.37,;7.63,-37.64,;5.12,-38.54,)|
Show InChI InChI=1S/C34H39N9O3/c1-21(44)41-14-16-42(17-15-41)24-9-11-25(12-10-24)43-33-30(32(35)36-20-37-33)31(39-43)23-8-13-26(29(19-23)46-3)38-34(45)28-18-22-6-4-5-7-27(22)40(28)2/h4-8,13,18-20,24-25H,9-12,14-17H2,1-3H3,(H,38,45)(H2,35,36,37)/t24-,25-
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n/an/a 80n/an/an/an/an/an/a



Abbott Bioresearch Center

Curated by ChEMBL


Assay Description
Inhibitory activity against anti-CD3 mAb-induced IL2 production in human whole blood


Bioorg Med Chem Lett 16: 118-22 (2005)


Article DOI: 10.1016/j.bmcl.2005.09.039
BindingDB Entry DOI: 10.7270/Q22F7N07
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM50175196
PNG
(A-770041 | CHEMBL197603 | N-(4-(1-(4-(4-acetylpipe...)
Show SMILES COc1cc(ccc1NC(=O)c1cc2ccccc2n1C)-c1nn([C@H]2CC[C@@H](CC2)N2CCN(CC2)C(C)=O)c2ncnc(N)c12 |wU:24.26,wD:27.33,(12.01,-40.62,;10.65,-39.9,;9.34,-40.71,;7.98,-39.99,;6.69,-40.8,;6.72,-42.34,;8.08,-43.07,;9.39,-42.26,;10.75,-42.99,;10.8,-44.53,;9.49,-45.34,;12.15,-45.25,;13.55,-44.59,;14.61,-45.7,;16.14,-45.65,;16.95,-46.95,;16.22,-48.31,;14.69,-48.35,;13.88,-47.05,;12.37,-46.78,;11.26,-47.85,;5.33,-40.07,;3.93,-40.75,;2.86,-39.63,;1.34,-39.83,;.76,-41.26,;-.77,-41.46,;-1.71,-40.23,;-1.12,-38.81,;.4,-38.61,;-3.24,-40.44,;-4.16,-39.21,;-5.67,-39.41,;-6.27,-40.83,;-5.34,-42.05,;-3.81,-41.86,;-7.79,-41.02,;-8.73,-39.8,;-8.4,-42.44,;3.6,-38.26,;3.09,-36.8,;4.09,-35.63,;5.61,-35.92,;6.12,-37.37,;7.63,-37.64,;5.12,-38.54,)|
Show InChI InChI=1S/C34H39N9O3/c1-21(44)41-14-16-42(17-15-41)24-9-11-25(12-10-24)43-33-30(32(35)36-20-37-33)31(39-43)23-8-13-26(29(19-23)46-3)38-34(45)28-18-22-6-4-5-7-27(22)40(28)2/h4-8,13,18-20,24-25H,9-12,14-17H2,1-3H3,(H,38,45)(H2,35,36,37)/t24-,25-
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n/an/a>2.50E+4n/an/an/an/an/an/a



Abbott Bioresearch Center

Curated by ChEMBL


Assay Description
Inhibitory activity against JAK3


Bioorg Med Chem Lett 16: 118-22 (2005)


Article DOI: 10.1016/j.bmcl.2005.09.039
BindingDB Entry DOI: 10.7270/Q22F7N07
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ZAP-70


(Homo sapiens (Human))
BDBM50175196
PNG
(A-770041 | CHEMBL197603 | N-(4-(1-(4-(4-acetylpipe...)
Show SMILES COc1cc(ccc1NC(=O)c1cc2ccccc2n1C)-c1nn([C@H]2CC[C@@H](CC2)N2CCN(CC2)C(C)=O)c2ncnc(N)c12 |wU:24.26,wD:27.33,(12.01,-40.62,;10.65,-39.9,;9.34,-40.71,;7.98,-39.99,;6.69,-40.8,;6.72,-42.34,;8.08,-43.07,;9.39,-42.26,;10.75,-42.99,;10.8,-44.53,;9.49,-45.34,;12.15,-45.25,;13.55,-44.59,;14.61,-45.7,;16.14,-45.65,;16.95,-46.95,;16.22,-48.31,;14.69,-48.35,;13.88,-47.05,;12.37,-46.78,;11.26,-47.85,;5.33,-40.07,;3.93,-40.75,;2.86,-39.63,;1.34,-39.83,;.76,-41.26,;-.77,-41.46,;-1.71,-40.23,;-1.12,-38.81,;.4,-38.61,;-3.24,-40.44,;-4.16,-39.21,;-5.67,-39.41,;-6.27,-40.83,;-5.34,-42.05,;-3.81,-41.86,;-7.79,-41.02,;-8.73,-39.8,;-8.4,-42.44,;3.6,-38.26,;3.09,-36.8,;4.09,-35.63,;5.61,-35.92,;6.12,-37.37,;7.63,-37.64,;5.12,-38.54,)|
Show InChI InChI=1S/C34H39N9O3/c1-21(44)41-14-16-42(17-15-41)24-9-11-25(12-10-24)43-33-30(32(35)36-20-37-33)31(39-43)23-8-13-26(29(19-23)46-3)38-34(45)28-18-22-6-4-5-7-27(22)40(28)2/h4-8,13,18-20,24-25H,9-12,14-17H2,1-3H3,(H,38,45)(H2,35,36,37)/t24-,25-
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n/an/a>2.50E+4n/an/an/an/an/an/a



Abbott Bioresearch Center

Curated by ChEMBL


Assay Description
Inhibitory activity against ZAP70


Bioorg Med Chem Lett 16: 118-22 (2005)


Article DOI: 10.1016/j.bmcl.2005.09.039
BindingDB Entry DOI: 10.7270/Q22F7N07
More data for this
Ligand-Target Pair
SRC


(Homo sapiens (Human))
BDBM50175196
PNG
(A-770041 | CHEMBL197603 | N-(4-(1-(4-(4-acetylpipe...)
Show SMILES COc1cc(ccc1NC(=O)c1cc2ccccc2n1C)-c1nn([C@H]2CC[C@@H](CC2)N2CCN(CC2)C(C)=O)c2ncnc(N)c12 |wU:24.26,wD:27.33,(12.01,-40.62,;10.65,-39.9,;9.34,-40.71,;7.98,-39.99,;6.69,-40.8,;6.72,-42.34,;8.08,-43.07,;9.39,-42.26,;10.75,-42.99,;10.8,-44.53,;9.49,-45.34,;12.15,-45.25,;13.55,-44.59,;14.61,-45.7,;16.14,-45.65,;16.95,-46.95,;16.22,-48.31,;14.69,-48.35,;13.88,-47.05,;12.37,-46.78,;11.26,-47.85,;5.33,-40.07,;3.93,-40.75,;2.86,-39.63,;1.34,-39.83,;.76,-41.26,;-.77,-41.46,;-1.71,-40.23,;-1.12,-38.81,;.4,-38.61,;-3.24,-40.44,;-4.16,-39.21,;-5.67,-39.41,;-6.27,-40.83,;-5.34,-42.05,;-3.81,-41.86,;-7.79,-41.02,;-8.73,-39.8,;-8.4,-42.44,;3.6,-38.26,;3.09,-36.8,;4.09,-35.63,;5.61,-35.92,;6.12,-37.37,;7.63,-37.64,;5.12,-38.54,)|
Show InChI InChI=1S/C34H39N9O3/c1-21(44)41-14-16-42(17-15-41)24-9-11-25(12-10-24)43-33-30(32(35)36-20-37-33)31(39-43)23-8-13-26(29(19-23)46-3)38-34(45)28-18-22-6-4-5-7-27(22)40(28)2/h4-8,13,18-20,24-25H,9-12,14-17H2,1-3H3,(H,38,45)(H2,35,36,37)/t24-,25-
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n/an/a 4.41E+4n/an/an/an/an/an/a



Abbott Bioresearch Center

Curated by ChEMBL


Assay Description
Inhibitory activity against fyn


Bioorg Med Chem Lett 16: 118-22 (2005)


Article DOI: 10.1016/j.bmcl.2005.09.039
BindingDB Entry DOI: 10.7270/Q22F7N07
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50175196
PNG
(A-770041 | CHEMBL197603 | N-(4-(1-(4-(4-acetylpipe...)
Show SMILES COc1cc(ccc1NC(=O)c1cc2ccccc2n1C)-c1nn([C@H]2CC[C@@H](CC2)N2CCN(CC2)C(C)=O)c2ncnc(N)c12 |wU:24.26,wD:27.33,(12.01,-40.62,;10.65,-39.9,;9.34,-40.71,;7.98,-39.99,;6.69,-40.8,;6.72,-42.34,;8.08,-43.07,;9.39,-42.26,;10.75,-42.99,;10.8,-44.53,;9.49,-45.34,;12.15,-45.25,;13.55,-44.59,;14.61,-45.7,;16.14,-45.65,;16.95,-46.95,;16.22,-48.31,;14.69,-48.35,;13.88,-47.05,;12.37,-46.78,;11.26,-47.85,;5.33,-40.07,;3.93,-40.75,;2.86,-39.63,;1.34,-39.83,;.76,-41.26,;-.77,-41.46,;-1.71,-40.23,;-1.12,-38.81,;.4,-38.61,;-3.24,-40.44,;-4.16,-39.21,;-5.67,-39.41,;-6.27,-40.83,;-5.34,-42.05,;-3.81,-41.86,;-7.79,-41.02,;-8.73,-39.8,;-8.4,-42.44,;3.6,-38.26,;3.09,-36.8,;4.09,-35.63,;5.61,-35.92,;6.12,-37.37,;7.63,-37.64,;5.12,-38.54,)|
Show InChI InChI=1S/C34H39N9O3/c1-21(44)41-14-16-42(17-15-41)24-9-11-25(12-10-24)43-33-30(32(35)36-20-37-33)31(39-43)23-8-13-26(29(19-23)46-3)38-34(45)28-18-22-6-4-5-7-27(22)40(28)2/h4-8,13,18-20,24-25H,9-12,14-17H2,1-3H3,(H,38,45)(H2,35,36,37)/t24-,25-
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n/an/a>2.50E+4n/an/an/an/an/an/a



Abbott Bioresearch Center

Curated by ChEMBL


Assay Description
Inhibitory activity against ITK


Bioorg Med Chem Lett 16: 118-22 (2005)


Article DOI: 10.1016/j.bmcl.2005.09.039
BindingDB Entry DOI: 10.7270/Q22F7N07
More data for this
Ligand-Target Pair
SRC


(Homo sapiens (Human))
BDBM50175196
PNG
(A-770041 | CHEMBL197603 | N-(4-(1-(4-(4-acetylpipe...)
Show SMILES COc1cc(ccc1NC(=O)c1cc2ccccc2n1C)-c1nn([C@H]2CC[C@@H](CC2)N2CCN(CC2)C(C)=O)c2ncnc(N)c12 |wU:24.26,wD:27.33,(12.01,-40.62,;10.65,-39.9,;9.34,-40.71,;7.98,-39.99,;6.69,-40.8,;6.72,-42.34,;8.08,-43.07,;9.39,-42.26,;10.75,-42.99,;10.8,-44.53,;9.49,-45.34,;12.15,-45.25,;13.55,-44.59,;14.61,-45.7,;16.14,-45.65,;16.95,-46.95,;16.22,-48.31,;14.69,-48.35,;13.88,-47.05,;12.37,-46.78,;11.26,-47.85,;5.33,-40.07,;3.93,-40.75,;2.86,-39.63,;1.34,-39.83,;.76,-41.26,;-.77,-41.46,;-1.71,-40.23,;-1.12,-38.81,;.4,-38.61,;-3.24,-40.44,;-4.16,-39.21,;-5.67,-39.41,;-6.27,-40.83,;-5.34,-42.05,;-3.81,-41.86,;-7.79,-41.02,;-8.73,-39.8,;-8.4,-42.44,;3.6,-38.26,;3.09,-36.8,;4.09,-35.63,;5.61,-35.92,;6.12,-37.37,;7.63,-37.64,;5.12,-38.54,)|
Show InChI InChI=1S/C34H39N9O3/c1-21(44)41-14-16-42(17-15-41)24-9-11-25(12-10-24)43-33-30(32(35)36-20-37-33)31(39-43)23-8-13-26(29(19-23)46-3)38-34(45)28-18-22-6-4-5-7-27(22)40(28)2/h4-8,13,18-20,24-25H,9-12,14-17H2,1-3H3,(H,38,45)(H2,35,36,37)/t24-,25-
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n/an/a 1.22E+3n/an/an/an/an/an/a



Abbott Bioresearch Center

Curated by ChEMBL


Assay Description
Inhibitory activity against hck


Bioorg Med Chem Lett 16: 118-22 (2005)


Article DOI: 10.1016/j.bmcl.2005.09.039
BindingDB Entry DOI: 10.7270/Q22F7N07
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
cAMP-dependent protein kinase (PKA)


(Homo sapiens (Human))
BDBM50175196
PNG
(A-770041 | CHEMBL197603 | N-(4-(1-(4-(4-acetylpipe...)
Show SMILES COc1cc(ccc1NC(=O)c1cc2ccccc2n1C)-c1nn([C@H]2CC[C@@H](CC2)N2CCN(CC2)C(C)=O)c2ncnc(N)c12 |wU:24.26,wD:27.33,(12.01,-40.62,;10.65,-39.9,;9.34,-40.71,;7.98,-39.99,;6.69,-40.8,;6.72,-42.34,;8.08,-43.07,;9.39,-42.26,;10.75,-42.99,;10.8,-44.53,;9.49,-45.34,;12.15,-45.25,;13.55,-44.59,;14.61,-45.7,;16.14,-45.65,;16.95,-46.95,;16.22,-48.31,;14.69,-48.35,;13.88,-47.05,;12.37,-46.78,;11.26,-47.85,;5.33,-40.07,;3.93,-40.75,;2.86,-39.63,;1.34,-39.83,;.76,-41.26,;-.77,-41.46,;-1.71,-40.23,;-1.12,-38.81,;.4,-38.61,;-3.24,-40.44,;-4.16,-39.21,;-5.67,-39.41,;-6.27,-40.83,;-5.34,-42.05,;-3.81,-41.86,;-7.79,-41.02,;-8.73,-39.8,;-8.4,-42.44,;3.6,-38.26,;3.09,-36.8,;4.09,-35.63,;5.61,-35.92,;6.12,-37.37,;7.63,-37.64,;5.12,-38.54,)|
Show InChI InChI=1S/C34H39N9O3/c1-21(44)41-14-16-42(17-15-41)24-9-11-25(12-10-24)43-33-30(32(35)36-20-37-33)31(39-43)23-8-13-26(29(19-23)46-3)38-34(45)28-18-22-6-4-5-7-27(22)40(28)2/h4-8,13,18-20,24-25H,9-12,14-17H2,1-3H3,(H,38,45)(H2,35,36,37)/t24-,25-
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n/an/a>2.50E+4n/an/an/an/an/an/a



Abbott Bioresearch Center

Curated by ChEMBL


Assay Description
Inhibitory activity against PKA


Bioorg Med Chem Lett 16: 118-22 (2005)


Article DOI: 10.1016/j.bmcl.2005.09.039
BindingDB Entry DOI: 10.7270/Q22F7N07
More data for this
Ligand-Target Pair