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Compile Data Set for Download or QSAR

Found 2171 hits with Last Name = 'xing' and Initial = 'l'   
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
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50314073
PNG
(3-(3-bromo-4-(2,4-difluorobenzyloxy)-6-methyl-2-ox...)
Show SMILES CNC(=O)c1ccc(C)c(c1)-n1c(C)cc(OCc2ccc(F)cc2F)c(Br)c1=O |(29.32,-4.45,;29.32,-2.91,;27.99,-2.14,;26.65,-2.91,;27.99,-.6,;29.32,.17,;29.31,1.72,;27.98,2.48,;27.97,4.02,;26.66,1.71,;26.65,.17,;25.32,2.48,;25.32,4.03,;26.65,4.8,;23.98,4.79,;22.65,4.02,;21.32,4.79,;19.99,4.02,;18.65,4.79,;18.65,6.33,;17.32,7.1,;16,6.33,;14.66,7.1,;15.99,4.78,;17.32,4.02,;17.33,2.48,;22.65,2.48,;21.32,1.71,;23.99,1.71,;23.99,.17,)|
Show InChI InChI=1S/C22H19BrF2N2O3/c1-12-4-5-14(21(28)26-3)9-18(12)27-13(2)8-19(20(23)22(27)29)30-11-15-6-7-16(24)10-17(15)25/h4-10H,11H2,1-3H3,(H,26,28)
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2.90n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of p38alpha kinase


Bioorg Med Chem Lett 21: 3856-60 (2011)


Article DOI: 10.1016/j.bmcl.2011.05.006
BindingDB Entry DOI: 10.7270/Q2G73F2S
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Mitogen-activated protein kinase 11


(Homo sapiens (Human))
BDBM50346920
PNG
(CHEMBL1795686)
Show SMILES CCc1c(OCc2ccc(F)cc2F)ncn(-c2cc(ccc2C)C(=O)NCCO)c1=O
Show InChI InChI=1S/C23H23F2N3O4/c1-3-18-22(32-12-16-6-7-17(24)11-19(16)25)27-13-28(23(18)31)20-10-15(5-4-14(20)2)21(30)26-8-9-29/h4-7,10-11,13,29H,3,8-9,12H2,1-2H3,(H,26,30)
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6n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of p38beta kinase


Bioorg Med Chem Lett 21: 3856-60 (2011)


Article DOI: 10.1016/j.bmcl.2011.05.006
BindingDB Entry DOI: 10.7270/Q2G73F2S
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 11


(Homo sapiens (Human))
BDBM50346919
PNG
(CHEMBL1795685)
Show SMILES Cc1ccc(cc1-n1cnc(OCc2ccc(F)cc2F)c(C)c1=O)C(=O)NCCO
Show InChI InChI=1S/C22H21F2N3O4/c1-13-3-4-15(20(29)25-7-8-28)9-19(13)27-12-26-21(14(2)22(27)30)31-11-16-5-6-17(23)10-18(16)24/h3-6,9-10,12,28H,7-8,11H2,1-2H3,(H,25,29)
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17n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of p38beta kinase


Bioorg Med Chem Lett 21: 3856-60 (2011)


Article DOI: 10.1016/j.bmcl.2011.05.006
BindingDB Entry DOI: 10.7270/Q2G73F2S
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 11


(Homo sapiens (Human))
BDBM50314073
PNG
(3-(3-bromo-4-(2,4-difluorobenzyloxy)-6-methyl-2-ox...)
Show SMILES CNC(=O)c1ccc(C)c(c1)-n1c(C)cc(OCc2ccc(F)cc2F)c(Br)c1=O |(29.32,-4.45,;29.32,-2.91,;27.99,-2.14,;26.65,-2.91,;27.99,-.6,;29.32,.17,;29.31,1.72,;27.98,2.48,;27.97,4.02,;26.66,1.71,;26.65,.17,;25.32,2.48,;25.32,4.03,;26.65,4.8,;23.98,4.79,;22.65,4.02,;21.32,4.79,;19.99,4.02,;18.65,4.79,;18.65,6.33,;17.32,7.1,;16,6.33,;14.66,7.1,;15.99,4.78,;17.32,4.02,;17.33,2.48,;22.65,2.48,;21.32,1.71,;23.99,1.71,;23.99,.17,)|
Show InChI InChI=1S/C22H19BrF2N2O3/c1-12-4-5-14(21(28)26-3)9-18(12)27-13(2)8-19(20(23)22(27)29)30-11-15-6-7-16(24)10-17(15)25/h4-10H,11H2,1-3H3,(H,26,28)
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40n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of p38beta kinase


Bioorg Med Chem Lett 21: 3856-60 (2011)


Article DOI: 10.1016/j.bmcl.2011.05.006
BindingDB Entry DOI: 10.7270/Q2G73F2S
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50346918
PNG
(CHEMBL1738710)
Show SMILES Cc1ccc(cc1-n1cnc(OCc2ccc(F)cc2F)c(Cl)c1=O)C(=O)NCCO
Show InChI InChI=1S/C21H18ClF2N3O4/c1-12-2-3-13(19(29)25-6-7-28)8-17(12)27-11-26-20(18(22)21(27)30)31-10-14-4-5-15(23)9-16(14)24/h2-5,8-9,11,28H,6-7,10H2,1H3,(H,25,29)
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193n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of p38alpha kinase


Bioorg Med Chem Lett 21: 3856-60 (2011)


Article DOI: 10.1016/j.bmcl.2011.05.006
BindingDB Entry DOI: 10.7270/Q2G73F2S
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Mitogen-activated protein kinase 9


(Homo sapiens (Human))
BDBM50314073
PNG
(3-(3-bromo-4-(2,4-difluorobenzyloxy)-6-methyl-2-ox...)
Show SMILES CNC(=O)c1ccc(C)c(c1)-n1c(C)cc(OCc2ccc(F)cc2F)c(Br)c1=O |(29.32,-4.45,;29.32,-2.91,;27.99,-2.14,;26.65,-2.91,;27.99,-.6,;29.32,.17,;29.31,1.72,;27.98,2.48,;27.97,4.02,;26.66,1.71,;26.65,.17,;25.32,2.48,;25.32,4.03,;26.65,4.8,;23.98,4.79,;22.65,4.02,;21.32,4.79,;19.99,4.02,;18.65,4.79,;18.65,6.33,;17.32,7.1,;16,6.33,;14.66,7.1,;15.99,4.78,;17.32,4.02,;17.33,2.48,;22.65,2.48,;21.32,1.71,;23.99,1.71,;23.99,.17,)|
Show InChI InChI=1S/C22H19BrF2N2O3/c1-12-4-5-14(21(28)26-3)9-18(12)27-13(2)8-19(20(23)22(27)29)30-11-15-6-7-16(24)10-17(15)25/h4-10H,11H2,1-3H3,(H,26,28)
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>4.00E+5n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of JNK2


Bioorg Med Chem Lett 21: 3856-60 (2011)


Article DOI: 10.1016/j.bmcl.2011.05.006
BindingDB Entry DOI: 10.7270/Q2G73F2S
More data for this
Ligand-Target Pair
Collagenase 3


(Homo sapiens (Human))
BDBM50356215
PNG
(CHEMBL1910473)
Show SMILES CC(C)[C@@H](NS(=O)(=O)c1ccc(cc1)-c1ccc(OCc2ccc(cc2)C#N)cc1)C(O)=O |r|
Show InChI InChI=1S/C25H24N2O5S/c1-17(2)24(25(28)29)27-33(30,31)23-13-9-21(10-14-23)20-7-11-22(12-8-20)32-16-19-5-3-18(15-26)4-6-19/h3-14,17,24,27H,16H2,1-2H3,(H,28,29)/t24-/m1/s1
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n/an/a 0.100n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of MMP13


Bioorg Med Chem Lett 21: 6800-3 (2011)


Article DOI: 10.1016/j.bmcl.2011.09.036
BindingDB Entry DOI: 10.7270/Q2BV7H23
More data for this
Ligand-Target Pair
Collagenase 3


(Homo sapiens (Human))
BDBM50356214
PNG
(CHEMBL1910471)
Show SMILES CC(C)[C@@H](NS(=O)(=O)c1ccc(cc1)-c1ccc(OCc2cccc(c2)C#N)cc1)C(O)=O |r|
Show InChI InChI=1S/C25H24N2O5S/c1-17(2)24(25(28)29)27-33(30,31)23-12-8-21(9-13-23)20-6-10-22(11-7-20)32-16-19-5-3-4-18(14-19)15-26/h3-14,17,24,27H,16H2,1-2H3,(H,28,29)/t24-/m1/s1
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n/an/a 0.100n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of MMP13


Bioorg Med Chem Lett 21: 6800-3 (2011)


Article DOI: 10.1016/j.bmcl.2011.09.036
BindingDB Entry DOI: 10.7270/Q2BV7H23
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM377836
PNG
(1-[(3R)-1-acryloyl piperidin-3-yl]-5-amino-3-[4-(4...)
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n/an/a 0.170n/an/an/an/an/an/a



Institut Claudius Regaud





J Med Chem 48: 287-91 (2005)


Article DOI: 10.1021/jm0498194
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM303543
PNG
(US10138229, Example 54 | US10266513, Example 127 |...)
Show SMILES NC(=O)c1c(N)n(nc1-c1ccc(Oc2ccccc2)cc1)[C@@H]1CCCN(C1)C(=O)C=C |r|
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n/an/a 0.180n/an/an/an/an/an/a



Institut Claudius Regaud





J Med Chem 48: 287-91 (2005)


Article DOI: 10.1021/jm0498194
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM377842
PNG
(1-[(3S)-1-acryloyl piperidin-3-yl]-5-amino-3-[4-(2...)
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n/an/a 0.25n/an/an/an/an/an/a



Institut Claudius Regaud





J Med Chem 48: 287-91 (2005)


Article DOI: 10.1021/jm0498194
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM377707
PNG
(5-amino-1-(1-cyanopiperidin-3-yl)-3-(4-phenoxyphen...)
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n/an/a 0.370n/an/an/an/an/an/a



Institut Claudius Regaud





J Med Chem 48: 287-91 (2005)


Article DOI: 10.1021/jm0498194
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM377839
PNG
(5-amino-3-[4-(4-chlorophenoxy)phenyl]-1-{(3R)-1-[(...)
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n/an/a 0.380n/an/an/an/an/an/a



Institut Claudius Regaud





J Med Chem 48: 287-91 (2005)


Article DOI: 10.1021/jm0498194
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM377722
PNG
(5-amino-1-(1-cyanopiperidin-3-yl)-3-[4-(3,4-dimeth...)
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n/an/a 0.400n/an/an/an/an/an/a



Institut Claudius Regaud





J Med Chem 48: 287-91 (2005)


Article DOI: 10.1021/jm0498194
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM377831
PNG
(5-amino-1-(1-cyanopiperidin-3-yl)-3-[4-(phenylthio...)
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n/an/a 0.400n/an/an/an/an/an/a



Institut Claudius Regaud





J Med Chem 48: 287-91 (2005)


Article DOI: 10.1021/jm0498194
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM377850
PNG
(5-amino-1-{(3R)-1-[(2E)-4,4-difluorobut-2-enoyl]pi...)
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n/an/a 0.410n/an/an/an/an/an/a



Institut Claudius Regaud





J Med Chem 48: 287-91 (2005)


Article DOI: 10.1021/jm0498194
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM377734
PNG
(5-amino-1-(1-cyanopiperidin-3-yl)-3-[4-(3-fluoro-4...)
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n/an/a 0.430n/an/an/an/an/an/a



Institut Claudius Regaud





J Med Chem 48: 287-91 (2005)


Article DOI: 10.1021/jm0498194
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM377754
PNG
(5-amino-1-(1-cyanopiperidin-3-yl)- 3-[4-(3-methoxy...)
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n/an/a 0.440n/an/an/an/an/an/a



Institut Claudius Regaud





J Med Chem 48: 287-91 (2005)


Article DOI: 10.1021/jm0498194
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM377827
PNG
(5-amino-1-[(3R*,6S*)-1-cyano-6-methylpiperidin-3-y...)
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n/an/a 0.460n/an/an/an/an/an/a



Institut Claudius Regaud





J Med Chem 48: 287-91 (2005)


Article DOI: 10.1021/jm0498194
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM377859
PNG
(1-[(3R)-1-acryloyl piperidin-3-yl]-5-amino-3-{4-[(...)
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n/an/a 0.480n/an/an/an/an/an/a



Institut Claudius Regaud





J Med Chem 48: 287-91 (2005)


Article DOI: 10.1021/jm0498194
More data for this
Ligand-Target Pair
hmuan vanin-1 assay 3


(Homo sapiens (Human))
US10308615, Example 12
PNG
(preparation of {2-[(pyridin-3-ylmethyl)amino]pyrim...)
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n/an/a 0.5n/an/an/an/an/an/a



GSK





Bioorg Med Chem Lett 19: 3664-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.165
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM377778
PNG
((R)-5-amino-3-(4-(2-chlorobenzyl)phenyl)-1-(1-cyan...)
PDB
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n/an/a 0.540n/an/an/an/an/an/a



Institut Claudius Regaud





J Med Chem 48: 287-91 (2005)


Article DOI: 10.1021/jm0498194
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM377775
PNG
((R)-5-amino-1-(1-cyanopiperidin-3-yl)-3-(4-(3-meth...)
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n/an/a 0.600n/an/an/an/an/an/a



Institut Claudius Regaud





J Med Chem 48: 287-91 (2005)


Article DOI: 10.1021/jm0498194
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM377719
PNG
(5-amino-3-[4-(4-chlorophenoxy)phenyl]-1-(1-cyanopi...)
PDB
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n/an/a 0.640n/an/an/an/an/an/a



Institut Claudius Regaud





J Med Chem 48: 287-91 (2005)


Article DOI: 10.1021/jm0498194
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM377861
PNG
(5-amino-3-{4-[(5-chloro-3-fluoropyridin-2-yl)oxy]p...)
PDB
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n/an/a 0.700n/an/an/an/an/an/a



Institut Claudius Regaud





J Med Chem 48: 287-91 (2005)


Article DOI: 10.1021/jm0498194
More data for this
Ligand-Target Pair
Collagenase 3


(Homo sapiens (Human))
BDBM50356209
PNG
(CHEMBL1910466)
Show SMILES CC(C)[C@@H](NS(=O)(=O)c1ccc(cc1)-c1ccc(OCc2ccnc(C)c2)cc1)C(O)=O |r|
Show InChI InChI=1S/C24H26N2O5S/c1-16(2)23(24(27)28)26-32(29,30)22-10-6-20(7-11-22)19-4-8-21(9-5-19)31-15-18-12-13-25-17(3)14-18/h4-14,16,23,26H,15H2,1-3H3,(H,27,28)/t23-/m1/s1
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n/an/a 0.700n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of MMP13


Bioorg Med Chem Lett 21: 6800-3 (2011)


Article DOI: 10.1016/j.bmcl.2011.09.036
BindingDB Entry DOI: 10.7270/Q2BV7H23
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM377830
PNG
(5-amino-3-{4-[(4-chlorophenyl)thio]phenyl}-1-(1-cy...)
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n/an/a 0.740n/an/an/an/an/an/a



Institut Claudius Regaud





J Med Chem 48: 287-91 (2005)


Article DOI: 10.1021/jm0498194
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM377749
PNG
(5-amino-1-(1-cyanopiperidin-3-yl)-3-[4-(2, 5-diflu...)
PDB
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n/an/a 0.770n/an/an/an/an/an/a



Institut Claudius Regaud





J Med Chem 48: 287-91 (2005)


Article DOI: 10.1021/jm0498194
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM377741
PNG
(5-amino-3-[4-(2-chloro-4-fluorophenoxy)phenyl]-1-(...)
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n/an/a 0.790n/an/an/an/an/an/a



Institut Claudius Regaud





J Med Chem 48: 287-91 (2005)


Article DOI: 10.1021/jm0498194
More data for this
Ligand-Target Pair
Pantetheinase


(Homo sapiens (Human))
US10308615, Example 17
PNG
(preparation of [3-(methylsulfonyl)phenyl](2-{[1-(p...)
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n/an/a 0.800n/an/an/an/an/an/a



GSK





Bioorg Med Chem Lett 19: 3664-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.165
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM377751
PNG
(5-amino-3-[4-(2-chloro-5-fluoro- phenoxy)phenyl]-1...)
PDB
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n/an/a 0.810n/an/an/an/an/an/a



Institut Claudius Regaud





J Med Chem 48: 287-91 (2005)


Article DOI: 10.1021/jm0498194
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM377781
PNG
((R)-5-amino-1-(1-cyanopiperidin-3-yl)-3-(4-(2-fluo...)
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n/an/a 0.810n/an/an/an/an/an/a



Institut Claudius Regaud





J Med Chem 48: 287-91 (2005)


Article DOI: 10.1021/jm0498194
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM189904
PNG
(US10227346, Example 29 | US9670201, 29 (S)-3-cyano...)
Show SMILES Cn1cc(C2CCN(CC2)C(=O)[C@@H]2CCCS2)c2c(c(NC(=O)c3cccc(c3)C#N)cnc12)C(F)(F)F |r|
Show InChI InChI=1/C27H26F3N5O2S/c1-34-15-19(17-7-9-35(10-8-17)26(37)21-6-3-11-38-21)22-23(27(28,29)30)20(14-32-24(22)34)33-25(36)18-5-2-4-16(12-18)13-31/h2,4-5,12,14-15,17,21H,3,6-11H2,1H3,(H,33,36)/t21-/s2
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n/an/a 0.900n/an/an/an/an/an/a



Universita di Napoli





J Med Chem 51: 1764-70 (2008)


Article DOI: 10.1021/jm701159t
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM377725
PNG
(5-amino-1-(1-cyanopiperidin-3-yl)-3-[4-(4-ethylphe...)
PDB
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Institut Claudius Regaud





J Med Chem 48: 287-91 (2005)


Article DOI: 10.1021/jm0498194
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM377734
PNG
(5-amino-1-(1-cyanopiperidin-3-yl)-3-[4-(3-fluoro-4...)
PDB
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Institut Claudius Regaud





J Med Chem 48: 287-91 (2005)


Article DOI: 10.1021/jm0498194
More data for this
Ligand-Target Pair
Collagenase 3


(Homo sapiens (Human))
BDBM50356210
PNG
(CHEMBL1910467)
Show SMILES CC(C)[C@@H](NS(=O)(=O)c1ccc(cc1)-c1ccc(OCc2ccnc(c2)C(F)(F)F)cc1)C(O)=O |r|
Show InChI InChI=1S/C24H23F3N2O5S/c1-15(2)22(23(30)31)29-35(32,33)20-9-5-18(6-10-20)17-3-7-19(8-4-17)34-14-16-11-12-28-21(13-16)24(25,26)27/h3-13,15,22,29H,14H2,1-2H3,(H,30,31)/t22-/m1/s1
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Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of MMP13


Bioorg Med Chem Lett 21: 6800-3 (2011)


Article DOI: 10.1016/j.bmcl.2011.09.036
BindingDB Entry DOI: 10.7270/Q2BV7H23
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50347099
PNG
(CHEMBL1797202)
Show SMILES Cc1cc(OCc2ccc(F)cc2F)c(Br)c(=O)n1-c1c(Cl)cccc1Cl |(3.97,-20.05,;2.63,-20.81,;1.31,-20.04,;-.02,-20.81,;-1.36,-20.05,;-2.69,-20.82,;-4.03,-20.06,;-5.35,-20.83,;-6.68,-20.07,;-6.69,-18.52,;-8.03,-17.76,;-5.36,-17.75,;-4.02,-18.52,;-2.69,-17.75,;-.02,-22.35,;-1.36,-23.13,;1.31,-23.12,;1.31,-24.66,;2.63,-22.35,;3.97,-23.13,;5.29,-22.36,;5.29,-20.82,;6.62,-23.12,;6.63,-24.67,;5.29,-25.44,;3.96,-24.67,;2.62,-25.43,)|
Show InChI InChI=1S/C19H12BrCl2F2NO2/c1-10-7-16(27-9-11-5-6-12(23)8-15(11)24)17(20)19(26)25(10)18-13(21)3-2-4-14(18)22/h2-8H,9H2,1H3
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Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of p38alpha assessed as phosphorylation of fluorescently-labelled MK2 using Hsp27 peptide as substrate after 60 mins by fluorescence assay


Bioorg Med Chem Lett 21: 4059-65 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.120
BindingDB Entry DOI: 10.7270/Q25Q4WFH
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM377726
PNG
(5-amino-3-[4-(4-chloro-2-methylphenoxy)phenyl]-1-(...)
PDB
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Institut Claudius Regaud





J Med Chem 48: 287-91 (2005)


Article DOI: 10.1021/jm0498194
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM377780
PNG
(5-amino-1-(1-cyanopiperidn-3-yl)-3-[4-(2-fluoroben...)
PDB
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Institut Claudius Regaud





J Med Chem 48: 287-91 (2005)


Article DOI: 10.1021/jm0498194
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM377835
PNG
(5-amino-1-{(3R)-1-[(2E)-4-hydroxybut-2-enoyl]piper...)
PDB
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Institut Claudius Regaud





J Med Chem 48: 287-91 (2005)


Article DOI: 10.1021/jm0498194
More data for this
Ligand-Target Pair
Focal adhesion kinase 1


(Homo sapiens (Human))
BDBM50246060
PNG
(CHEMBL472212 | CHEMBL541649 | N-methyl-N-(2-((2-(2...)
Show SMILES CN(c1ccccc1CNc1nc(Nc2ccc3NC(=O)Cc3c2)ncc1C(F)(F)F)S(C)(=O)=O
Show InChI InChI=1S/C22H21F3N6O3S/c1-31(35(2,33)34)18-6-4-3-5-13(18)11-26-20-16(22(23,24)25)12-27-21(30-20)28-15-7-8-17-14(9-15)10-19(32)29-17/h3-9,12H,10-11H2,1-2H3,(H,29,32)(H2,26,27,28,30)
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Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of purified activated FAK kinase domain (410-689) using ATP and Glu and Tyr random peptide polymer substrate by fluorescence polarization ...


Bioorg Med Chem Lett 19: 3253-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.04.093
BindingDB Entry DOI: 10.7270/Q2GH9J96
More data for this
Ligand-Target Pair
Collagenase 3


(Homo sapiens (Human))
BDBM50356208
PNG
(CHEMBL1910465)
Show SMILES CC(C)[C@@H](NS(=O)(=O)c1ccc(cc1)-c1ccc(OCc2ccncc2)cc1)C(O)=O |r|
Show InChI InChI=1S/C23H24N2O5S/c1-16(2)22(23(26)27)25-31(28,29)21-9-5-19(6-10-21)18-3-7-20(8-4-18)30-15-17-11-13-24-14-12-17/h3-14,16,22,25H,15H2,1-2H3,(H,26,27)/t22-/m1/s1
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n/an/a 1.10n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of MMP13


Bioorg Med Chem Lett 21: 6800-3 (2011)


Article DOI: 10.1016/j.bmcl.2011.09.036
BindingDB Entry DOI: 10.7270/Q2BV7H23
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50314073
PNG
(3-(3-bromo-4-(2,4-difluorobenzyloxy)-6-methyl-2-ox...)
Show SMILES CNC(=O)c1ccc(C)c(c1)-n1c(C)cc(OCc2ccc(F)cc2F)c(Br)c1=O |(29.32,-4.45,;29.32,-2.91,;27.99,-2.14,;26.65,-2.91,;27.99,-.6,;29.32,.17,;29.31,1.72,;27.98,2.48,;27.97,4.02,;26.66,1.71,;26.65,.17,;25.32,2.48,;25.32,4.03,;26.65,4.8,;23.98,4.79,;22.65,4.02,;21.32,4.79,;19.99,4.02,;18.65,4.79,;18.65,6.33,;17.32,7.1,;16,6.33,;14.66,7.1,;15.99,4.78,;17.32,4.02,;17.33,2.48,;22.65,2.48,;21.32,1.71,;23.99,1.71,;23.99,.17,)|
Show InChI InChI=1S/C22H19BrF2N2O3/c1-12-4-5-14(21(28)26-3)9-18(12)27-13(2)8-19(20(23)22(27)29)30-11-15-6-7-16(24)10-17(15)25/h4-10H,11H2,1-3H3,(H,26,28)
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n/an/a 1.10n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of p38alpha kinase-dependent HSP-27 phosphorylation in human U937 cells


Bioorg Med Chem Lett 21: 3856-60 (2011)


Article DOI: 10.1016/j.bmcl.2011.05.006
BindingDB Entry DOI: 10.7270/Q2G73F2S
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM377745
PNG
(5-amino-1-(1-cyanopiperidin-3-yl)-3-[4-(2-fluoro-4...)
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n/an/a 1.10n/an/an/an/an/an/a



Institut Claudius Regaud





J Med Chem 48: 287-91 (2005)


Article DOI: 10.1021/jm0498194
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM377838
PNG
(5-amino-3-[4-(4-chlorophenoxy)phenyl]-1-{(3R)-1-[(...)
PDB
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Institut Claudius Regaud





J Med Chem 48: 287-91 (2005)


Article DOI: 10.1021/jm0498194
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM377760
PNG
(5-amino-1-(1-cyanopiperidin-3-yl)- 3-[4-(3-fluoro-...)
PDB
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Institut Claudius Regaud





J Med Chem 48: 287-91 (2005)


Article DOI: 10.1021/jm0498194
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM190325
PNG
(US10227346, Example 81 | US9670201, 81 3-cyano-N-(...)
Show SMILES C[C@H]1CN(CC[C@H]1c1cn(C)c2ncc(NC(=O)c3cccc(c3)C#N)c(c12)C(F)(F)F)C(=O)C1CCCC1 |r|
Show InChI InChI=1/C29H30F3N5O2/c1-17-15-37(28(39)19-7-3-4-8-19)11-10-21(17)22-16-36(2)26-24(22)25(29(30,31)32)23(14-34-26)35-27(38)20-9-5-6-18(12-20)13-33/h5-6,9,12,14,16-17,19,21H,3-4,7-8,10-11,15H2,1-2H3,(H,35,38)/t17-,21+/s2
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Universita di Napoli





J Med Chem 51: 1764-70 (2008)


Article DOI: 10.1021/jm701159t
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM377867
PNG
(1-[(3R)-1-acryloyl piperidin-3-yl]-5-amino-3-(4-{[...)
PDB
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Institut Claudius Regaud





J Med Chem 48: 287-91 (2005)


Article DOI: 10.1021/jm0498194
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM377748
PNG
(5-amino-1-(1-cyanopiperidin-3-yl)-3-[4-(4-methylph...)
PDB
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Institut Claudius Regaud





J Med Chem 48: 287-91 (2005)


Article DOI: 10.1021/jm0498194
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM377841
PNG
(5-amino-3-[4-(4-chlorophenoxy)phenyl]-1-{(3R)-1-[(...)
PDB
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Institut Claudius Regaud





J Med Chem 48: 287-91 (2005)


Article DOI: 10.1021/jm0498194
More data for this
Ligand-Target Pair
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