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Compile Data Set for Download or QSAR

Found 678 hits with Last Name = 'fischmann' and Initial = 'to'   
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
Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM50444921
PNG
(CHEMBL3099750)
Show SMILES CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1cc(C(O)=O)c2cc(\C=C\c3ccc(Cl)cc3)ccc2n1 |r|
Show InChI InChI=1S/C29H24ClN3O5/c1-31-27(35)25(15-19-6-11-21(34)12-7-19)33-28(36)26-16-23(29(37)38)22-14-18(8-13-24(22)32-26)3-2-17-4-9-20(30)10-5-17/h2-14,16,25,34H,15H2,1H3,(H,31,35)(H,33,36)(H,37,38)/b3-2+/t25-/m0/s1
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100n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of B-Alexa-Fluor647 from CDK2 (unknown origin) by fluorescence polarization assay


Bioorg Med Chem Lett 24: 199-203 (2013)


Article DOI: 10.1016/j.bmcl.2013.11.041
BindingDB Entry DOI: 10.7270/Q2SN0BF8
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM50444934
PNG
(CHEMBL3099762)
Show SMILES COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1cc(C(O)=O)c2cc(CCc3ccc(Cl)cc3)ccc2n1 |r|
Show InChI InChI=1S/C29H25ClN2O6/c1-38-29(37)26(15-19-6-11-21(33)12-7-19)32-27(34)25-16-23(28(35)36)22-14-18(8-13-24(22)31-25)3-2-17-4-9-20(30)10-5-17/h4-14,16,26,33H,2-3,15H2,1H3,(H,32,34)(H,35,36)/t26-/m0/s1
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<100n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of B-Alexa-Fluor647 from CDK2 (unknown origin) by fluorescence polarization assay


Bioorg Med Chem Lett 24: 199-203 (2013)


Article DOI: 10.1016/j.bmcl.2013.11.041
BindingDB Entry DOI: 10.7270/Q2SN0BF8
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM50444919
PNG
(CHEMBL3099752)
Show SMILES COC[C@H](Cc1ccc(O)cc1)NC(=O)c1cc(C(O)=O)c2cc(ccc2n1)-c1cccc(c1)C(F)(F)F |r|
Show InChI InChI=1S/C28H23F3N2O5/c1-38-15-20(11-16-5-8-21(34)9-6-16)32-26(35)25-14-23(27(36)37)22-13-18(7-10-24(22)33-25)17-3-2-4-19(12-17)28(29,30)31/h2-10,12-14,20,34H,11,15H2,1H3,(H,32,35)(H,36,37)/t20-/m0/s1
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100n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of B-Alexa-Fluor647 from CDK2 (unknown origin) by fluorescence polarization assay


Bioorg Med Chem Lett 24: 199-203 (2013)


Article DOI: 10.1016/j.bmcl.2013.11.041
BindingDB Entry DOI: 10.7270/Q2SN0BF8
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM50444932
PNG
(CHEMBL3099764)
Show SMILES CCCCCCc1ccc2nc(cc(C(O)=O)c2c1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)OC |r|
Show InChI InChI=1S/C27H30N2O6/c1-3-4-5-6-7-17-10-13-22-20(14-17)21(26(32)33)16-23(28-22)25(31)29-24(27(34)35-2)15-18-8-11-19(30)12-9-18/h8-14,16,24,30H,3-7,15H2,1-2H3,(H,29,31)(H,32,33)/t24-/m0/s1
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<100n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of B-Alexa-Fluor647 from CDK2 (unknown origin) by fluorescence polarization assay


Bioorg Med Chem Lett 24: 199-203 (2013)


Article DOI: 10.1016/j.bmcl.2013.11.041
BindingDB Entry DOI: 10.7270/Q2SN0BF8
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM50444933
PNG
(CHEMBL3099763)
Show SMILES COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1cc(C(O)=O)c2cc(\C=C\c3ccc(Cl)cc3)ccc2n1 |r|
Show InChI InChI=1S/C29H23ClN2O6/c1-38-29(37)26(15-19-6-11-21(33)12-7-19)32-27(34)25-16-23(28(35)36)22-14-18(8-13-24(22)31-25)3-2-17-4-9-20(30)10-5-17/h2-14,16,26,33H,15H2,1H3,(H,32,34)(H,35,36)/b3-2+/t26-/m0/s1
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<100n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of B-Alexa-Fluor647 from CDK2 (unknown origin) by fluorescence polarization assay


Bioorg Med Chem Lett 24: 199-203 (2013)


Article DOI: 10.1016/j.bmcl.2013.11.041
BindingDB Entry DOI: 10.7270/Q2SN0BF8
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM50444918
PNG
(CHEMBL3099753)
Show SMILES COC[C@H](Cc1ccc(O)cc1)NC(=O)c1cc(C(O)=O)c2cc(\C=C\c3ccc(Cl)cc3)ccc2n1 |r|
Show InChI InChI=1S/C29H25ClN2O5/c1-37-17-22(14-19-6-11-23(33)12-7-19)31-28(34)27-16-25(29(35)36)24-15-20(8-13-26(24)32-27)3-2-18-4-9-21(30)10-5-18/h2-13,15-16,22,33H,14,17H2,1H3,(H,31,34)(H,35,36)/b3-2+/t22-/m0/s1
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<100n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of B-Alexa-Fluor647 from CDK2 (unknown origin) by fluorescence polarization assay


Bioorg Med Chem Lett 24: 199-203 (2013)


Article DOI: 10.1016/j.bmcl.2013.11.041
BindingDB Entry DOI: 10.7270/Q2SN0BF8
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM50444935
PNG
(CHEMBL3099761)
Show SMILES COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1cc(C(O)=O)c2cc(ccc2n1)-c1cccc(c1)C(F)(F)F |r|
Show InChI InChI=1S/C28H21F3N2O6/c1-39-27(38)24(11-15-5-8-19(34)9-6-15)33-25(35)23-14-21(26(36)37)20-13-17(7-10-22(20)32-23)16-3-2-4-18(12-16)28(29,30)31/h2-10,12-14,24,34H,11H2,1H3,(H,33,35)(H,36,37)/t24-/m0/s1
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<100n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of B-Alexa-Fluor647 from CDK2 (unknown origin) by fluorescence polarization assay


Bioorg Med Chem Lett 24: 199-203 (2013)


Article DOI: 10.1016/j.bmcl.2013.11.041
BindingDB Entry DOI: 10.7270/Q2SN0BF8
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM50444941
PNG
(CHEMBL3099755)
Show SMILES COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1cc(C(O)=O)c2cc(ccc2n1)-c1cccc(Cl)c1 |r|
Show InChI InChI=1S/C27H21ClN2O6/c1-36-27(35)24(11-15-5-8-19(31)9-6-15)30-25(32)23-14-21(26(33)34)20-13-17(7-10-22(20)29-23)16-3-2-4-18(28)12-16/h2-10,12-14,24,31H,11H2,1H3,(H,30,32)(H,33,34)/t24-/m0/s1
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140n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of B-Alexa-Fluor647 from CDK2 (unknown origin) by fluorescence polarization assay


Bioorg Med Chem Lett 24: 199-203 (2013)


Article DOI: 10.1016/j.bmcl.2013.11.041
BindingDB Entry DOI: 10.7270/Q2SN0BF8
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM50444920
PNG
(CHEMBL3099751)
Show SMILES CN(C)C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1cc(C(O)=O)c2cc(\C=C\c3ccc(Cl)cc3)ccc2n1 |r|
Show InChI InChI=1S/C30H26ClN3O5/c1-34(2)29(37)27(16-20-7-12-22(35)13-8-20)33-28(36)26-17-24(30(38)39)23-15-19(9-14-25(23)32-26)4-3-18-5-10-21(31)11-6-18/h3-15,17,27,35H,16H2,1-2H3,(H,33,36)(H,38,39)/b4-3+/t27-/m0/s1
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160n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of B-Alexa-Fluor647 from CDK2 (unknown origin) by fluorescence polarization assay


Bioorg Med Chem Lett 24: 199-203 (2013)


Article DOI: 10.1016/j.bmcl.2013.11.041
BindingDB Entry DOI: 10.7270/Q2SN0BF8
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM50444938
PNG
(CHEMBL3099758)
Show SMILES COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1cc(C(O)=O)c2cc(ccc2n1)-c1cc(Cl)cc(Cl)c1 |r|
Show InChI InChI=1S/C27H20Cl2N2O6/c1-37-27(36)24(8-14-2-5-19(32)6-3-14)31-25(33)23-13-21(26(34)35)20-11-15(4-7-22(20)30-23)16-9-17(28)12-18(29)10-16/h2-7,9-13,24,32H,8H2,1H3,(H,31,33)(H,34,35)/t24-/m0/s1
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200n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of B-Alexa-Fluor647 from CDK2 (unknown origin) by fluorescence polarization assay


Bioorg Med Chem Lett 24: 199-203 (2013)


Article DOI: 10.1016/j.bmcl.2013.11.041
BindingDB Entry DOI: 10.7270/Q2SN0BF8
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM50444922
PNG
(CHEMBL3099749)
Show SMILES CCC[C@H](Cc1ccc(O)cc1)NC(=O)c1cc(C(O)=O)c2cc(ccc2n1)-c1cccc(c1)C(F)(F)F |r|
Show InChI InChI=1S/C29H25F3N2O4/c1-2-4-21(13-17-7-10-22(35)11-8-17)33-27(36)26-16-24(28(37)38)23-15-19(9-12-25(23)34-26)18-5-3-6-20(14-18)29(30,31)32/h3,5-12,14-16,21,35H,2,4,13H2,1H3,(H,33,36)(H,37,38)/t21-/m1/s1
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300n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of B-Alexa-Fluor647 from CDK2 (unknown origin) by fluorescence polarization assay


Bioorg Med Chem Lett 24: 199-203 (2013)


Article DOI: 10.1016/j.bmcl.2013.11.041
BindingDB Entry DOI: 10.7270/Q2SN0BF8
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM50444940
PNG
(CHEMBL3099756)
Show SMILES COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1cc(C(O)=O)c2cc(ccc2n1)-c1ccccc1Cl |r|
Show InChI InChI=1S/C27H21ClN2O6/c1-36-27(35)24(12-15-6-9-17(31)10-7-15)30-25(32)23-14-20(26(33)34)19-13-16(8-11-22(19)29-23)18-4-2-3-5-21(18)28/h2-11,13-14,24,31H,12H2,1H3,(H,30,32)(H,33,34)/t24-/m0/s1
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700n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of B-Alexa-Fluor647 from CDK2 (unknown origin) by fluorescence polarization assay


Bioorg Med Chem Lett 24: 199-203 (2013)


Article DOI: 10.1016/j.bmcl.2013.11.041
BindingDB Entry DOI: 10.7270/Q2SN0BF8
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM50444942
PNG
(CHEMBL3099754)
Show SMILES COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1cc(C(O)=O)c2cc(ccc2n1)-c1cccs1 |r|
Show InChI InChI=1S/C25H20N2O6S/c1-33-25(32)21(11-14-4-7-16(28)8-5-14)27-23(29)20-13-18(24(30)31)17-12-15(6-9-19(17)26-20)22-3-2-10-34-22/h2-10,12-13,21,28H,11H2,1H3,(H,27,29)(H,30,31)/t21-/m0/s1
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900n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of B-Alexa-Fluor647 from CDK2 (unknown origin) by fluorescence polarization assay


Bioorg Med Chem Lett 24: 199-203 (2013)


Article DOI: 10.1016/j.bmcl.2013.11.041
BindingDB Entry DOI: 10.7270/Q2SN0BF8
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM50444939
PNG
(CHEMBL3099757)
Show SMILES COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1cc(C(O)=O)c2cc(ccc2n1)-c1ccc(Cl)cc1 |r|
Show InChI InChI=1S/C27H21ClN2O6/c1-36-27(35)24(12-15-2-9-19(31)10-3-15)30-25(32)23-14-21(26(33)34)20-13-17(6-11-22(20)29-23)16-4-7-18(28)8-5-16/h2-11,13-14,24,31H,12H2,1H3,(H,30,32)(H,33,34)/t24-/m0/s1
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900n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of B-Alexa-Fluor647 from CDK2 (unknown origin) by fluorescence polarization assay


Bioorg Med Chem Lett 24: 199-203 (2013)


Article DOI: 10.1016/j.bmcl.2013.11.041
BindingDB Entry DOI: 10.7270/Q2SN0BF8
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM50444923
PNG
(CHEMBL3099748)
Show SMILES C[C@H](Cc1ccc(O)cc1)NC(=O)c1cc(C(O)=O)c2cc(ccc2n1)-c1cccc(c1)C(F)(F)F |r|
Show InChI InChI=1S/C27H21F3N2O4/c1-15(11-16-5-8-20(33)9-6-16)31-25(34)24-14-22(26(35)36)21-13-18(7-10-23(21)32-24)17-3-2-4-19(12-17)27(28,29)30/h2-10,12-15,33H,11H2,1H3,(H,31,34)(H,35,36)/t15-/m1/s1
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2.50E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of B-Alexa-Fluor647 from CDK2 (unknown origin) by fluorescence polarization assay


Bioorg Med Chem Lett 24: 199-203 (2013)


Article DOI: 10.1016/j.bmcl.2013.11.041
BindingDB Entry DOI: 10.7270/Q2SN0BF8
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM50444928
PNG
(CHEMBL3099743)
Show SMILES COC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)c1cc(C(O)=O)c2cc(ccc2n1)-c1cccc(c1)C(F)(F)F |r|
Show InChI InChI=1S/C28H20F4N2O5/c1-39-27(38)24(11-15-5-8-19(29)9-6-15)34-25(35)23-14-21(26(36)37)20-13-17(7-10-22(20)33-23)16-3-2-4-18(12-16)28(30,31)32/h2-10,12-14,24H,11H2,1H3,(H,34,35)(H,36,37)/t24-/m0/s1
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2.50E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of B-Alexa-Fluor647 from CDK2 (unknown origin) by fluorescence polarization assay


Bioorg Med Chem Lett 24: 199-203 (2013)


Article DOI: 10.1016/j.bmcl.2013.11.041
BindingDB Entry DOI: 10.7270/Q2SN0BF8
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM50444936
PNG
(CHEMBL3099760)
Show SMILES COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1cc(C(O)=O)c2cc(ccc2n1)N1CCOCC1 |r|
Show InChI InChI=1S/C25H25N3O7/c1-34-25(33)22(12-15-2-5-17(29)6-3-15)27-23(30)21-14-19(24(31)32)18-13-16(4-7-20(18)26-21)28-8-10-35-11-9-28/h2-7,13-14,22,29H,8-12H2,1H3,(H,27,30)(H,31,32)/t22-/m0/s1
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2.80E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of B-Alexa-Fluor647 from CDK2 (unknown origin) by fluorescence polarization assay


Bioorg Med Chem Lett 24: 199-203 (2013)


Article DOI: 10.1016/j.bmcl.2013.11.041
BindingDB Entry DOI: 10.7270/Q2SN0BF8
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM50444937
PNG
(CHEMBL3099759)
Show SMILES COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1cc(C(O)=O)c2cc(ccc2n1)-c1ccccc1 |r|
Show InChI InChI=1S/C27H22N2O6/c1-35-27(34)24(13-16-7-10-19(30)11-8-16)29-25(31)23-15-21(26(32)33)20-14-18(9-12-22(20)28-23)17-5-3-2-4-6-17/h2-12,14-15,24,30H,13H2,1H3,(H,29,31)(H,32,33)/t24-/m0/s1
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1.00E+4n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of B-Alexa-Fluor647 from CDK2 (unknown origin) by fluorescence polarization assay


Bioorg Med Chem Lett 24: 199-203 (2013)


Article DOI: 10.1016/j.bmcl.2013.11.041
BindingDB Entry DOI: 10.7270/Q2SN0BF8
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM50444924
PNG
(CHEMBL3099747)
Show SMILES OC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1cc(C(O)=O)c2cc(ccc2n1)-c1cccc(c1)C(F)(F)F |r|
Show InChI InChI=1S/C27H19F3N2O6/c28-27(29,30)17-3-1-2-15(11-17)16-6-9-21-19(12-16)20(25(35)36)13-22(31-21)24(34)32-23(26(37)38)10-14-4-7-18(33)8-5-14/h1-9,11-13,23,33H,10H2,(H,32,34)(H,35,36)(H,37,38)/t23-/m0/s1
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1.20E+4n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of B-Alexa-Fluor647 from CDK2 (unknown origin) by fluorescence polarization assay


Bioorg Med Chem Lett 24: 199-203 (2013)


Article DOI: 10.1016/j.bmcl.2013.11.041
BindingDB Entry DOI: 10.7270/Q2SN0BF8
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM50444925
PNG
(CHEMBL3099746)
Show SMILES OC(=O)c1cc(nc2ccc(cc12)-c1cccs1)C(=O)NCCc1ccc(O)cc1
Show InChI InChI=1S/C23H18N2O4S/c26-16-6-3-14(4-7-16)9-10-24-22(27)20-13-18(23(28)29)17-12-15(5-8-19(17)25-20)21-2-1-11-30-21/h1-8,11-13,26H,9-10H2,(H,24,27)(H,28,29)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of B-Alexa-Fluor647 from CDK2 (unknown origin) by fluorescence polarization assay


Bioorg Med Chem Lett 24: 199-203 (2013)


Article DOI: 10.1016/j.bmcl.2013.11.041
BindingDB Entry DOI: 10.7270/Q2SN0BF8
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM50444926
PNG
(CHEMBL3099745)
Show SMILES COC(=O)[C@H](Cc1cccc(O)c1)NC(=O)c1cc(C(O)=O)c2cc(ccc2n1)-c1cccc(c1)C(F)(F)F |r|
Show InChI InChI=1S/C28H21F3N2O6/c1-39-27(38)24(11-15-4-2-7-19(34)10-15)33-25(35)23-14-21(26(36)37)20-13-17(8-9-22(20)32-23)16-5-3-6-18(12-16)28(29,30)31/h2-10,12-14,24,34H,11H2,1H3,(H,33,35)(H,36,37)/t24-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of B-Alexa-Fluor647 from CDK2 (unknown origin) by fluorescence polarization assay


Bioorg Med Chem Lett 24: 199-203 (2013)


Article DOI: 10.1016/j.bmcl.2013.11.041
BindingDB Entry DOI: 10.7270/Q2SN0BF8
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM50444929
PNG
(CHEMBL3099742)
Show SMILES COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1cc(C(=O)NS(C)(=O)=O)c2cc(ccc2n1)-c1cccs1 |r|
Show InChI InChI=1S/C26H23N3O7S2/c1-36-26(33)22(12-15-5-8-17(30)9-6-15)28-25(32)21-14-19(24(31)29-38(2,34)35)18-13-16(7-10-20(18)27-21)23-4-3-11-37-23/h3-11,13-14,22,30H,12H2,1-2H3,(H,28,32)(H,29,31)/t22-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of B-Alexa-Fluor647 from CDK2 (unknown origin) by fluorescence polarization assay


Bioorg Med Chem Lett 24: 199-203 (2013)


Article DOI: 10.1016/j.bmcl.2013.11.041
BindingDB Entry DOI: 10.7270/Q2SN0BF8
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM50444927
PNG
(CHEMBL3099744)
Show SMILES COC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)c1cc(C(O)=O)c2cc(ccc2n1)-c1cccc(c1)C(F)(F)F |r|
Show InChI InChI=1S/C29H23F3N2O6/c1-39-20-9-6-16(7-10-20)12-25(28(38)40-2)34-26(35)24-15-22(27(36)37)21-14-18(8-11-23(21)33-24)17-4-3-5-19(13-17)29(30,31)32/h3-11,13-15,25H,12H2,1-2H3,(H,34,35)(H,36,37)/t25-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of B-Alexa-Fluor647 from CDK2 (unknown origin) by fluorescence polarization assay


Bioorg Med Chem Lett 24: 199-203 (2013)


Article DOI: 10.1016/j.bmcl.2013.11.041
BindingDB Entry DOI: 10.7270/Q2SN0BF8
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM50444930
PNG
(CHEMBL3099766)
Show SMILES COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1cc(C(N)=O)c2cc(ccc2n1)-c1cccs1 |r|
Show InChI InChI=1S/C25H21N3O5S/c1-33-25(32)21(11-14-4-7-16(29)8-5-14)28-24(31)20-13-18(23(26)30)17-12-15(6-9-19(17)27-20)22-3-2-10-34-22/h2-10,12-13,21,29H,11H2,1H3,(H2,26,30)(H,28,31)/t21-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of B-Alexa-Fluor647 from CDK2 (unknown origin) by fluorescence polarization assay


Bioorg Med Chem Lett 24: 199-203 (2013)


Article DOI: 10.1016/j.bmcl.2013.11.041
BindingDB Entry DOI: 10.7270/Q2SN0BF8
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM50444931
PNG
(CHEMBL3099765)
Show SMILES COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1cc(CO)c2cc(ccc2n1)-c1cccc(c1)C(F)(F)F |r|
Show InChI InChI=1S/C28H23F3N2O5/c1-38-27(37)25(11-16-5-8-21(35)9-6-16)33-26(36)24-14-19(15-34)22-13-18(7-10-23(22)32-24)17-3-2-4-20(12-17)28(29,30)31/h2-10,12-14,25,34-35H,11,15H2,1H3,(H,33,36)/t25-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of B-Alexa-Fluor647 from CDK2 (unknown origin) by fluorescence polarization assay


Bioorg Med Chem Lett 24: 199-203 (2013)


Article DOI: 10.1016/j.bmcl.2013.11.041
BindingDB Entry DOI: 10.7270/Q2SN0BF8
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM288463
PNG
(4-(8-amino-1-(2- fluoro-4-((4- (trifluoromethyl) p...)
Show SMILES Nc1nccn2c(nc(-c3ccc(cc3F)C(=O)Nc3cc(ccn3)C(F)(F)F)c12)C12C3C4C1C1C2C3C41C(O)=O |(-5.29,2.33,;-5.68,.84,;-7.19,.52,;-7.67,-.95,;-6.64,-2.09,;-5.13,-1.77,;-3.88,-2.68,;-2.64,-1.77,;-3.11,-.31,;-2.34,1.03,;-3.11,2.36,;-2.34,3.69,;-.8,3.69,;-.03,2.36,;-.8,1.03,;-.03,-.31,;-.03,5.03,;-.8,6.36,;1.51,5.03,;2.28,6.36,;3.82,6.36,;4.59,7.7,;3.82,9.03,;2.28,9.03,;1.51,7.7,;6.13,7.7,;6.9,9.03,;6.9,6.36,;7.67,7.7,;-4.65,-.31,;-3.88,-4.22,;-2.4,-4.61,;-1.63,-5.95,;-3.11,-5.55,;-4.45,-6.32,;-5.22,-4.99,;-3.73,-5.38,;-2.96,-6.72,;-2.96,-8.26,;-4.3,-9.03,;-1.63,-9.03,)|
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n/an/a 0.100n/an/an/an/an/an/a



Merck & Co Inc

Curated by ChEMBL




Bioorg Med Chem Lett 27: 1471-1477 (2017)


BindingDB Entry DOI: 10.7270/Q20867K5
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM288531
PNG
((1R,3R,5S,6r)-3-[8- amino-1-(4-{[4- (trifluorometh...)
Show SMILES Nc1nccn2c(nc(-c3ccc(cc3)C(=O)Nc3cc(ccn3)C(F)(F)F)c12)[C@@H]1C[C@H]2[C@@H](C1)[C@@H]2C(O)=O |r|
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n/an/a 0.100n/an/an/an/an/an/a



Merck & Co Inc

Curated by ChEMBL




Bioorg Med Chem Lett 27: 1471-1477 (2017)


BindingDB Entry DOI: 10.7270/Q20867K5
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM50233382
PNG
(CHEMBL4074833)
Show SMILES C[C@@]1(CCC[C@](C)(C1)c1nc(-c2ccc(cc2)C(=O)Nc2cc(ccn2)C(F)(F)F)c2c(N)nccn12)C(O)=O |r|
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Merck & Co Inc

Curated by ChEMBL




Bioorg Med Chem Lett 27: 1471-1477 (2017)


BindingDB Entry DOI: 10.7270/Q20867K5
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM50233389
PNG
(CHEMBL4070865)
Show SMILES NC(=O)[C@H]1CCC[C@H](C1)c1nc(-c2ccc(cc2)C(=O)Nc2cc(ccn2)C(F)(F)F)c2c(N)nccn12 |r|
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n/an/a 0.200n/an/an/an/an/an/a



Merck & Co Inc

Curated by ChEMBL




Bioorg Med Chem Lett 27: 1471-1477 (2017)


BindingDB Entry DOI: 10.7270/Q20867K5
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM50233392
PNG
(CHEMBL4068131)
Show SMILES Nc1nccn2c(nc(-c3ccc(cc3)C(=O)Nc3cc(ccn3)C(F)(F)F)c12)[C@@]12CC[C@@](CC1)(C2)C(O)=O |r|
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Merck & Co Inc

Curated by ChEMBL




Bioorg Med Chem Lett 27: 1471-1477 (2017)


BindingDB Entry DOI: 10.7270/Q20867K5
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM288473
PNG
((1S,3R)-3-[8-amino-1- (4-{[4- (trifluoromethyl) py...)
Show SMILES C[C@@]1(CC[C@](C)(C1)c1nc(-c2ccc(cc2)C(=O)Nc2cc(ccn2)C(F)(F)F)c2c(N)nccn12)C(O)=O |r|
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Merck & Co Inc

Curated by ChEMBL




Bioorg Med Chem Lett 27: 1471-1477 (2017)


BindingDB Entry DOI: 10.7270/Q20867K5
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM288560
PNG
(4-[8-amino-1-(4-{[4- (trifluoromethyl) pyridin-2- ...)
Show SMILES Nc1nccn2c(nc(-c3ccc(cc3)C(=O)Nc3cc(ccn3)C(F)(F)F)c12)C12CCC(CC1)(CC2)C(O)=O
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Merck & Co Inc

Curated by ChEMBL




Bioorg Med Chem Lett 27: 1471-1477 (2017)


BindingDB Entry DOI: 10.7270/Q20867K5
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM267790
PNG
(4-(8-amino-3-{(3R,6S)-6-methyl-1-[(3-methyloxetan-...)
Show SMILES C[C@H]1CC[C@H](CN1C(=O)C1CC1)c1nc(-c2ccc(cc2F)C(=O)Nc2cc(ccn2)C(F)(F)F)c2c(N)nccn12 |r|
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n/an/a 0.300n/an/an/an/an/an/a



Merck & Co Inc

Curated by ChEMBL




Bioorg Med Chem Lett 27: 1471-1477 (2017)


BindingDB Entry DOI: 10.7270/Q20867K5
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM50233388
PNG
(CHEMBL4081452)
Show SMILES Cn1nnnc1[C@H]1CCC[C@H](C1)c1nc(-c2ccc(cc2)C(=O)Nc2cc(ccn2)C(F)(F)F)c2c(N)nccn12 |r|
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n/an/a 0.300n/an/an/an/an/an/a



Merck & Co Inc

Curated by ChEMBL




Bioorg Med Chem Lett 27: 1471-1477 (2017)


BindingDB Entry DOI: 10.7270/Q20867K5
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM50233386
PNG
(CHEMBL4100424)
Show SMILES Nc1nccn2c(nc(-c3ccc(cc3)C(=O)Nc3cc(ccn3)C(F)(F)F)c12)[C@@H]1CCC[C@@H](C1)c1nnc[nH]1 |r|
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n/an/a 0.300n/an/an/an/an/an/a



Merck & Co Inc

Curated by ChEMBL




Bioorg Med Chem Lett 27: 1471-1477 (2017)


BindingDB Entry DOI: 10.7270/Q20867K5
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM288564
PNG
(4-[8-amino-1-(2- ethoxy-4-{[4- (trifluoromethyl) p...)
Show SMILES CCOc1cc(ccc1-c1nc(n2ccnc(N)c12)C12CCC(CC1)(CC2)C(O)=O)C(=O)Nc1cc(ccn1)C(F)(F)F
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n/an/a 0.300n/an/an/an/an/an/a



Merck & Co Inc

Curated by ChEMBL




Bioorg Med Chem Lett 27: 1471-1477 (2017)


BindingDB Entry DOI: 10.7270/Q20867K5
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM50233391
PNG
(CHEMBL4081444)
Show SMILES Nc1nccn2c(nc(-c3ccc(cc3)C(=O)Nc3cc(ccn3)C(F)(F)F)c12)[C@@]12CC[C@@](CC1)(CCC2)C(O)=O |r,wU:29.32,32.43,(2.92,-37.12,;2.92,-38.66,;1.59,-39.44,;1.59,-40.98,;2.92,-41.74,;4.24,-40.98,;5.71,-41.47,;6.62,-40.21,;5.71,-38.97,;6.19,-37.51,;7.7,-37.19,;8.17,-35.73,;7.14,-34.58,;5.62,-34.9,;5.16,-36.37,;7.62,-33.11,;6.58,-31.98,;9.13,-32.79,;9.6,-31.33,;8.56,-30.19,;9.03,-28.73,;10.54,-28.4,;11.57,-29.55,;11.1,-31.02,;8,-27.59,;7.05,-26.56,;8.24,-26,;6.39,-27.68,;4.24,-39.44,;6.44,-42.82,;7.97,-42.88,;8.68,-44.25,;7.86,-45.54,;6.32,-45.48,;5.61,-44.13,;9.47,-44.29,;9.08,-42.82,;7.75,-42.05,;8.57,-46.91,;7.74,-48.22,;10.11,-46.98,)|
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Merck & Co Inc

Curated by ChEMBL




Bioorg Med Chem Lett 27: 1471-1477 (2017)


BindingDB Entry DOI: 10.7270/Q20867K5
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM288308
PNG
(US10087188, Example 1 | US10087188, Example 6)
Show SMILES Nc1nccn2c(nc(-c3ccc(cc3)C(=O)Nc3cc(ccn3)C(F)(F)F)c12)[C@@H]1CCC[C@@H](C1)C(O)=O |r|
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n/an/a 0.400n/an/an/an/an/an/a



Merck & Co Inc

Curated by ChEMBL




Bioorg Med Chem Lett 27: 1471-1477 (2017)


BindingDB Entry DOI: 10.7270/Q20867K5
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM50233393
PNG
(CHEMBL4096195)
Show SMILES CC(C)[C@]1(CC[C@](C)(C1)c1nc(-c2ccc(cc2)C(=O)Nc2cc(ccn2)C(F)(F)F)c2c(N)nccn12)C(O)=O |r|
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n/an/a 0.400n/an/an/an/an/an/a



Merck & Co Inc

Curated by ChEMBL




Bioorg Med Chem Lett 27: 1471-1477 (2017)


BindingDB Entry DOI: 10.7270/Q20867K5
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM288429
PNG
(3-[8-amino-1-(4-{[4- (trifluoromethyl) pyridin-2- ...)
Show SMILES Nc1nccn2c(nc(-c3ccc(cc3)C(=O)Nc3cc(ccn3)C(F)(F)F)c12)C12CC(C1)(C2)C(O)=O
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n/an/a 0.400n/an/an/an/an/an/a



Merck & Co Inc

Curated by ChEMBL




Bioorg Med Chem Lett 27: 1471-1477 (2017)


BindingDB Entry DOI: 10.7270/Q20867K5
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM288492
PNG
((1R,2R,5R)-5-[8- amino-1-(4-{[4- (trifluoromethyl)...)
Show SMILES CC(C)[C@H]1CC[C@H](C[C@H]1C(O)=O)c1nc(-c2ccc(cc2)C(=O)Nc2cc(ccn2)C(F)(F)F)c2c(N)nccn12 |r|
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n/an/a 0.400n/an/an/an/an/an/a



Merck & Co Inc

Curated by ChEMBL




Bioorg Med Chem Lett 27: 1471-1477 (2017)


BindingDB Entry DOI: 10.7270/Q20867K5
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM50233385
PNG
(CHEMBL4062247)
Show SMILES Nc1nccn2c(nc(-c3ccc(cc3)C(=O)Nc3cc(ccn3)C(F)(F)F)c12)[C@@H]1CCC[C@@H](C1)c1nn[nH]n1 |r|
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n/an/a 0.5n/an/an/an/an/an/a



Merck & Co Inc

Curated by ChEMBL




Bioorg Med Chem Lett 27: 1471-1477 (2017)


BindingDB Entry DOI: 10.7270/Q20867K5
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM50233396
PNG
(CHEMBL4059483)
Show SMILES Nc1nccn2c(nc(-c3ccc(cc3)C(=O)Nc3cc(ccn3)C(F)(F)F)c12)[C@@H]1CCC[C@@H](C1)c1n[nH]c(=O)o1 |r|
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n/an/a 0.5n/an/an/an/an/an/a



Merck & Co Inc

Curated by ChEMBL




Bioorg Med Chem Lett 27: 1471-1477 (2017)


BindingDB Entry DOI: 10.7270/Q20867K5
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM288550
PNG
(US10087188, Example 158 | cis-4-[8-amino-1-(4- {[4...)
Show SMILES Nc1nccn2c(nc(-c3ccc(cc3)C(=O)Nc3cc(ccn3)C(F)(F)F)c12)[C@@H]1CC[C@@H](CC1)C(O)=O |r,wU:29.32,32.39,(-4.9,.8,;-4.9,-.74,;-6.24,-1.51,;-6.24,-3.05,;-4.9,-3.82,;-3.57,-3.05,;-2.1,-3.53,;-1.2,-2.28,;-2.1,-1.04,;-1.71,.45,;-.22,.85,;.18,2.33,;-.91,3.42,;-2.4,3.03,;-2.8,1.54,;-.51,4.91,;-1.6,6,;.98,5.31,;1.38,6.8,;2.86,7.2,;3.26,8.68,;2.17,9.77,;.69,9.37,;.29,7.89,;4.75,9.08,;5.84,7.99,;5.15,10.57,;6.24,9.48,;-3.57,-1.51,;-1.71,-5.02,;-2.8,-6.11,;-2.4,-7.59,;-.91,-7.99,;.18,-6.9,;-.22,-5.42,;-.51,-9.48,;.98,-9.88,;-1.6,-10.57,)|
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n/an/a 0.5n/an/an/an/an/an/a



Merck & Co Inc

Curated by ChEMBL




Bioorg Med Chem Lett 27: 1471-1477 (2017)


BindingDB Entry DOI: 10.7270/Q20867K5
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM50233387
PNG
(CHEMBL4082411)
Show SMILES Cn1nnc(n1)[C@H]1CCC[C@H](C1)c1nc(-c2ccc(cc2)C(=O)Nc2cc(ccn2)C(F)(F)F)c2c(N)nccn12 |r|
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n/an/a 0.600n/an/an/an/an/an/a



Merck & Co Inc

Curated by ChEMBL




Bioorg Med Chem Lett 27: 1471-1477 (2017)


BindingDB Entry DOI: 10.7270/Q20867K5
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM288374
PNG
(US10087188, Example 13)
Show SMILES Nc1nccn2c(nc(-c3ccc(cc3)C(=O)Nc3cc(ccn3)C(F)(F)F)c12)[C@@H]1CC[C@@H](C1)C(O)=O |r|
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n/an/a 0.800n/an/an/an/an/an/a



Merck & Co Inc

Curated by ChEMBL




Bioorg Med Chem Lett 27: 1471-1477 (2017)


BindingDB Entry DOI: 10.7270/Q20867K5
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM288546
PNG
((1S,3R)-3-[8-amino-1- (4-{[4- (trifluoromethyl) py...)
Show SMILES C[C@@]1(CCC[C@H](C1)c1nc(-c2ccc(cc2)C(=O)Nc2cc(ccn2)C(F)(F)F)c2c(N)nccn12)C(O)=O |r|
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n/an/a 0.900n/an/an/an/an/an/a



Merck & Co Inc

Curated by ChEMBL




Bioorg Med Chem Lett 27: 1471-1477 (2017)


BindingDB Entry DOI: 10.7270/Q20867K5
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50433476
PNG
(CHEMBL2381116)
Show SMILES COc1ccc2CN(C(=O)c2c1)c1nc(cs1)C(=O)Nc1cnccc1N1CCNCC1
Show InChI InChI=1S/C22H22N6O3S/c1-31-15-3-2-14-12-28(21(30)16(14)10-15)22-26-18(13-32-22)20(29)25-17-11-24-5-4-19(17)27-8-6-23-7-9-27/h2-5,10-11,13,23H,6-9,12H2,1H3,(H,25,29)
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n/an/a 1n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant His-tagged CHK1 (unknown origin) expressed in baculovirus expression system using biotin-RSGLYRSPSMPENLNRPR as substrate af...


Bioorg Med Chem Lett 23: 2590-4 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.108
BindingDB Entry DOI: 10.7270/Q2125V19
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM50233394
PNG
(CHEMBL4079697)
Show SMILES C[C@]1(CC[C@@](C)(CC1)c1nc(-c2ccc(cc2)C(=O)Nc2cc(ccn2)C(F)(F)F)c2c(N)nccn12)C(O)=O |r,wU:4.8,1.41,(41.47,-42.39,;39.94,-42.39,;40.76,-41.1,;40.05,-39.72,;38.52,-39.67,;39.27,-38.33,;37.69,-40.97,;38.4,-42.32,;37.78,-38.31,;38.7,-37.05,;37.78,-35.8,;38.26,-34.34,;39.78,-34.03,;40.25,-32.56,;39.21,-31.41,;37.7,-31.74,;37.23,-33.2,;39.69,-29.95,;38.66,-28.81,;41.2,-29.62,;41.68,-28.16,;40.64,-27.02,;41.11,-25.56,;42.62,-25.23,;43.65,-26.38,;43.18,-27.85,;40.08,-24.42,;39.13,-23.38,;40.31,-22.83,;38.47,-24.51,;36.32,-36.28,;34.99,-35.5,;34.99,-33.96,;33.66,-36.28,;33.66,-37.82,;34.99,-38.59,;36.32,-37.82,;40.65,-43.76,;39.83,-45.05,;42.19,-43.82,)|
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n/an/a 1n/an/an/an/an/an/a



Merck & Co Inc

Curated by ChEMBL




Bioorg Med Chem Lett 27: 1471-1477 (2017)


BindingDB Entry DOI: 10.7270/Q20867K5
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM288439
PNG
((1S,3R)-3-[8-amino-1- (4-{[4- (trifluoromethyl) py...)
Show SMILES CC(C)[C@@]1(CC[C@H](C1)c1nc(-c2ccc(cc2)C(=O)Nc2cc(ccn2)C(F)(F)F)c2c(N)nccn12)C(O)=O |r|
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n/an/a 1.10n/an/an/an/an/an/a



Merck & Co Inc

Curated by ChEMBL




Bioorg Med Chem Lett 27: 1471-1477 (2017)


BindingDB Entry DOI: 10.7270/Q20867K5
More data for this
Ligand-Target Pair
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