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Compile Data Set for Download or QSAR

Found 622 hits with Last Name = 'zapf' and Initial = 'cw'   
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
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM319575
PNG
(5-(((2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-...)
Show SMILES CC[C@H]1[C@@H](COc2cccc3cc(C(N)=O)c(OC)cc23)NC(=O)[C@H]1F |r|
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n/an/a 0.100n/an/an/an/an/an/a



Pfizer Inc.

US Patent




US Patent US10174000 (2019)


BindingDB Entry DOI: 10.7270/Q27S7QWQ
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM50239500
PNG
(CHEMBL4066705)
Show SMILES CC[C@H]1[C@@H](COc2nccc3cc(C(N)=O)c(OC)cc23)NC(=O)[C@@H]1F |r|
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n/an/a 0.100n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL




J Med Chem 60: 5521-5542 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00231
BindingDB Entry DOI: 10.7270/Q26D5W42
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...)
PDB
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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
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM50239499
PNG
(CHEMBL4081711)
Show SMILES CC[C@H]1[C@@H](COc2nccc3cc(C(N)=O)c(OC)cc23)NC(=O)[C@H]1F |r|
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n/an/a 0.200n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL




J Med Chem 60: 5521-5542 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00231
BindingDB Entry DOI: 10.7270/Q26D5W42
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM377842
PNG
(1-[(3S)-1-acryloyl piperidin-3-yl]-5-amino-3-[4-(2...)
PDB
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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
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM50239498
PNG
(CHEMBL4093120)
Show SMILES COc1cc2c(OC[C@H]3NC(=O)[C@@H](F)[C@H]3C)nccc2cc1C(N)=O |r|
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n/an/a 0.300n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL




J Med Chem 60: 5521-5542 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00231
BindingDB Entry DOI: 10.7270/Q26D5W42
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM319574
PNG
(4-(((2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-...)
Show SMILES CC[C@H]1[C@@H](COc2cncc3cc(C(N)=O)c(OC)cc23)NC(=O)[C@H]1F |r|
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n/an/a 0.300n/an/an/an/an/an/a



Pfizer Inc.

US Patent




US Patent US10174000 (2019)


BindingDB Entry DOI: 10.7270/Q27S7QWQ
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase B-raf


(Homo sapiens (Human))
BDBM50303103
PNG
(1-(3-(3-(4-chloro-3-hydroxyphenyl)-2-(pyridin-4-yl...)
Show SMILES CC(=O)N1C2CCC1CC(C2)c1ccnc2c(c(nn12)-c1ccncc1)-c1ccc(Cl)c(O)c1 |THB:11:9:3:5.6|
Show InChI InChI=1S/C26H24ClN5O2/c1-15(33)31-19-3-4-20(31)13-18(12-19)22-8-11-29-26-24(17-2-5-21(27)23(34)14-17)25(30-32(22)26)16-6-9-28-10-7-16/h2,5-11,14,18-20,34H,3-4,12-13H2,1H3
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n/an/a 0.300n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of B-Raf


Bioorg Med Chem Lett 19: 6957-61 (2009)


Article DOI: 10.1016/j.bmcl.2009.10.058
BindingDB Entry DOI: 10.7270/Q2833S34
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...)
PDB
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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-[(...)
PDB
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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
Serine/threonine-protein kinase B-raf


(Homo sapiens (Human))
BDBM50303123
PNG
(CHEMBL570681 | ethyl 3-(3-(7-fluoro-1H-indazol-4-y...)
Show SMILES CCOC(=O)N1C2CCC1CC(C2)c1ccnc2c(c(nn12)-c1ccncc1)-c1ccc(F)c2[nH]ncc12 |THB:13:11:5:7.8,(15.45,-16.9,;14.13,-17.7,;12.78,-16.95,;11.46,-17.75,;10.11,-17,;11.49,-19.29,;10.96,-20.75,;9.44,-21.43,;10.81,-21.4,;12,-20.54,;13.54,-21.38,;13,-22.85,;12.55,-21.67,;13,-24.39,;11.67,-25.16,;11.67,-26.71,;13,-27.48,;14.34,-26.71,;15.81,-27.18,;16.72,-25.93,;15.81,-24.68,;14.34,-25.16,;18.26,-25.93,;19.02,-27.26,;20.56,-27.26,;21.33,-25.93,;20.55,-24.59,;19.02,-24.6,;15.88,-28.72,;14.58,-29.54,;14.64,-31.08,;16,-31.8,;16.06,-33.34,;17.31,-30.98,;18.8,-31.39,;19.66,-30.1,;18.69,-28.88,;17.24,-29.43,)|
Show InChI InChI=1S/C28H26FN7O2/c1-2-38-28(37)35-18-3-4-19(35)14-17(13-18)23-9-12-31-27-24(20-5-6-22(29)26-21(20)15-32-33-26)25(34-36(23)27)16-7-10-30-11-8-16/h5-12,15,17-19H,2-4,13-14H2,1H3,(H,32,33)
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n/an/a 0.400n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of B-Raf


Bioorg Med Chem Lett 19: 6957-61 (2009)


Article DOI: 10.1016/j.bmcl.2009.10.058
BindingDB Entry DOI: 10.7270/Q2833S34
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase B-raf


(Homo sapiens (Human))
BDBM50303121
PNG
(CHEMBL585144 | ethyl 3-(3-(7-chloro-1H-indazol-4-y...)
Show SMILES CCOC(=O)N1C2CCC1CC(C2)c1ccnc2c(c(nn12)-c1ccncc1)-c1ccc(Cl)c2[nH]ncc12 |THB:13:11:5:7.8,(29.95,2.2,;28.63,1.41,;27.29,2.16,;25.97,1.36,;24.62,2.11,;26,-.18,;25.46,-1.65,;23.94,-2.33,;25.31,-2.29,;26.51,-1.43,;28.04,-2.27,;27.5,-3.75,;27.06,-2.56,;27.51,-5.29,;26.18,-6.06,;26.18,-7.6,;27.51,-8.37,;28.84,-7.6,;30.32,-8.07,;31.23,-6.82,;30.31,-5.57,;28.84,-6.05,;32.76,-6.82,;33.53,-8.16,;35.07,-8.16,;35.84,-6.82,;35.06,-5.48,;33.52,-5.49,;30.38,-9.61,;29.08,-10.43,;29.14,-11.97,;30.5,-12.69,;30.56,-14.23,;31.81,-11.87,;33.31,-12.28,;34.16,-10.99,;33.2,-9.78,;31.74,-10.32,)|
Show InChI InChI=1S/C28H26ClN7O2/c1-2-38-28(37)35-18-3-4-19(35)14-17(13-18)23-9-12-31-27-24(20-5-6-22(29)26-21(20)15-32-33-26)25(34-36(23)27)16-7-10-30-11-8-16/h5-12,15,17-19H,2-4,13-14H2,1H3,(H,32,33)
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n/an/a 0.400n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of B-Raf


Bioorg Med Chem Lett 19: 6957-61 (2009)


Article DOI: 10.1016/j.bmcl.2009.10.058
BindingDB Entry DOI: 10.7270/Q2833S34
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase B-raf


(Homo sapiens (Human))
BDBM50303098
PNG
(5-(7-(8-azabicyclo[3.2.1]octan-3-yl)-2-(pyridin-4-...)
Show SMILES Oc1cc(ccc1Cl)-c1c(nn2c(ccnc12)C1CC2CCC(C1)N2)-c1ccncc1 |TLB:12:17:24:20.21|
Show InChI InChI=1S/C24H22ClN5O/c25-19-4-1-15(13-21(19)31)22-23(14-5-8-26-9-6-14)29-30-20(7-10-27-24(22)30)16-11-17-2-3-18(12-16)28-17/h1,4-10,13,16-18,28,31H,2-3,11-12H2
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n/an/a 0.400n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of B-Raf


Bioorg Med Chem Lett 19: 6957-61 (2009)


Article DOI: 10.1016/j.bmcl.2009.10.058
BindingDB Entry DOI: 10.7270/Q2833S34
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...)
PDB
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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))
BDBM377722
PNG
(5-amino-1-(1-cyanopiperidin-3-yl)-3-[4-(3,4-dimeth...)
PDB
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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...)
PDB
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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...)
PDB
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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...)
PDB
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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...)
PDB
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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-[(...)
PDB
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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
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM319564
PNG
(4-Amino-1-{[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrro...)
Show SMILES CC[C@H]1[C@@H](COc2ncc(N)c3cc(C(N)=O)c(OC)cc23)NC(=O)[C@H]1F |r|
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n/an/a 0.5n/an/an/an/an/an/a



Pfizer Inc.

US Patent




US Patent US10174000 (2019)


BindingDB Entry DOI: 10.7270/Q27S7QWQ
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM50239507
PNG
(CHEMBL4091434)
Show SMILES CC[C@@H]1CC(=O)N[C@@H]1COc1nccc2cc(C(N)=O)c(OC)cc12 |r|
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n/an/a 0.5n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL




J Med Chem 60: 5521-5542 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00231
BindingDB Entry DOI: 10.7270/Q26D5W42
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase B-raf


(Homo sapiens (Human))
BDBM50303100
PNG
(2-chloro-5-(7-(8-ethyl-8-azabicyclo[3.2.1]octan-3-...)
Show SMILES CCN1C2CCC1CC(C2)c1ccnc2c(c(nn12)-c1ccncc1)-c1ccc(Cl)c(O)c1 |THB:10:8:2:4.5|
Show InChI InChI=1S/C26H26ClN5O/c1-2-31-19-4-5-20(31)14-18(13-19)22-9-12-29-26-24(17-3-6-21(27)23(33)15-17)25(30-32(22)26)16-7-10-28-11-8-16/h3,6-12,15,18-20,33H,2,4-5,13-14H2,1H3
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n/an/a 0.5n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of B-Raf


Bioorg Med Chem Lett 19: 6957-61 (2009)


Article DOI: 10.1016/j.bmcl.2009.10.058
BindingDB Entry DOI: 10.7270/Q2833S34
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...)
PDB
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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
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM319568
PNG
(1-(((4S,7S)-7-fluoro-6-oxo-5-azaspiro[2.4]heptan-4...)
Show SMILES CC(C)Oc1cc2c(OC[C@H]3NC(=O)[C@@H](F)C33CC3)nccc2cc1C(N)=O |r|
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n/an/a 0.600n/an/an/an/an/an/a



Pfizer Inc.

US Patent




US Patent US10174000 (2019)


BindingDB Entry DOI: 10.7270/Q27S7QWQ
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM50239508
PNG
(CHEMBL4085199)
Show SMILES [H][C@]12[C@H](C)[C@@]1(F)C(=O)N[C@@H]2COc1nccc2cc(C(N)=O)c(OC)cc12 |r|
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n/an/a 0.600n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL




J Med Chem 60: 5521-5542 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00231
BindingDB Entry DOI: 10.7270/Q26D5W42
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase B-raf


(Homo sapiens (Human))
BDBM50303131
PNG
(2-chloro-5-[13-(hydroxymethyl)-15-methyl-5-(pyridi...)
Show SMILES CN1C2Cc3cnc4c(c(nn4c3C1CC2CO)-c1ccncc1)-c1ccc(Cl)c(O)c1 |TLB:11:12:1:15.14,THB:5:4:1:15.14|
Show InChI InChI=1S/C24H22ClN5O2/c1-29-18-8-15-11-27-24-21(14-2-3-17(25)20(32)10-14)22(13-4-6-26-7-5-13)28-30(24)23(15)19(29)9-16(18)12-31/h2-7,10-11,16,18-19,31-32H,8-9,12H2,1H3
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n/an/a 0.600n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of B-Raf


Bioorg Med Chem Lett 19: 6957-61 (2009)


Article DOI: 10.1016/j.bmcl.2009.10.058
BindingDB Entry DOI: 10.7270/Q2833S34
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
Serine/threonine-protein kinase B-raf


(Homo sapiens (Human))
BDBM50303127
PNG
(CHEMBL583133 | ethyl 3-(3-(7-methyl-1H-indazol-4-y...)
Show SMILES CCOC(=O)N1C2CCC1CC(C2)c1ccnc2c(c(nn12)-c1ccncc1)-c1ccc(C)c2[nH]ncc12 |THB:13:11:5:7.8,(-1.88,2.01,;-3.2,1.22,;-4.55,1.96,;-5.86,1.17,;-7.21,1.91,;-5.83,-.37,;-6.37,-1.84,;-7.89,-2.52,;-6.52,-2.48,;-5.33,-1.62,;-3.79,-2.47,;-4.33,-3.94,;-4.77,-2.75,;-4.33,-5.48,;-5.65,-6.25,;-5.66,-7.79,;-4.32,-8.56,;-2.99,-7.79,;-1.52,-8.27,;-.6,-7.02,;-1.52,-5.76,;-2.99,-6.24,;.93,-7.01,;1.7,-8.35,;3.23,-8.35,;4.01,-7.02,;3.23,-5.68,;1.69,-5.68,;-1.45,-9.8,;-2.75,-10.63,;-2.69,-12.17,;-1.33,-12.89,;-1.27,-14.42,;-.02,-12.06,;1.48,-12.48,;2.33,-11.18,;1.36,-9.97,;-.09,-10.51,)|
Show InChI InChI=1S/C29H29N7O2/c1-3-38-29(37)35-20-5-6-21(35)15-19(14-20)24-10-13-31-28-25(22-7-4-17(2)26-23(22)16-32-33-26)27(34-36(24)28)18-8-11-30-12-9-18/h4,7-13,16,19-21H,3,5-6,14-15H2,1-2H3,(H,32,33)
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n/an/a 0.700n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of B-Raf


Bioorg Med Chem Lett 19: 6957-61 (2009)


Article DOI: 10.1016/j.bmcl.2009.10.058
BindingDB Entry DOI: 10.7270/Q2833S34
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...)
PDB
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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-(...)
PDB
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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
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM319575
PNG
(5-(((2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-...)
Show SMILES CC[C@H]1[C@@H](COc2cccc3cc(C(N)=O)c(OC)cc23)NC(=O)[C@H]1F |r|
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n/an/a 0.800n/an/an/an/an/an/a



Pfizer Inc.

US Patent




US Patent US10174000 (2019)


BindingDB Entry DOI: 10.7270/Q27S7QWQ
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase B-raf


(Homo sapiens (Human))
BDBM50303132
PNG
(2-chloro-5-[13-(hydroxymethyl)-15-methyl-5-(pyridi...)
Show SMILES CN1C2Cc3cnc4c(c(nn4c3C1CC2S(=O)(=O)c1ccccc1)-c1ccncc1)-c1ccc(Cl)c(O)c1 |TLB:11:12:1:15.14,THB:5:4:1:15.14|
Show InChI InChI=1S/C29H24ClN5O3S/c1-34-22-13-19-16-32-29-26(18-7-8-21(30)24(36)14-18)27(17-9-11-31-12-10-17)33-35(29)28(19)23(34)15-25(22)39(37,38)20-5-3-2-4-6-20/h2-12,14,16,22-23,25,36H,13,15H2,1H3
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n/an/a 0.800n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of B-Raf


Bioorg Med Chem Lett 19: 6957-61 (2009)


Article DOI: 10.1016/j.bmcl.2009.10.058
BindingDB Entry DOI: 10.7270/Q2833S34
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM319572
PNG
(1-(((4S,7S)-7-fluoro-6-oxo-5-azaspiro[2.4]heptan-4...)
Show SMILES COc1cc2c(OC[C@H]3NC(=O)[C@@H](F)C33CC3)nccc2cc1C(N)=O |r|
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n/an/a 0.800n/an/an/an/an/an/a



Pfizer Inc.

US Patent




US Patent US10174000 (2019)


BindingDB Entry DOI: 10.7270/Q27S7QWQ
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...)
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))
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))
BDBM377725
PNG
(5-amino-1-(1-cyanopiperidin-3-yl)-3-[4-(4-ethylphe...)
PDB
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n/an/a 1n/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))
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))
BDBM377734
PNG
(5-amino-1-(1-cyanopiperidin-3-yl)-3-[4-(3-fluoro-4...)
PDB
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n/an/a 1n/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))
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
Serine/threonine-protein kinase B-raf


(Homo sapiens (Human))
BDBM50303094
PNG
(CHEMBL571129 | ethyl 3-(3-(3-hydroxyphenyl)-2-(pyr...)
Show SMILES CCOC(=O)N1C2CCC1CC(C2)c1ccnc2c(c(nn12)-c1ccncc1)-c1cccc(O)c1 |THB:13:11:5:7.8|
Show InChI InChI=1S/C27H27N5O3/c1-2-35-27(34)31-20-6-7-21(31)15-19(14-20)23-10-13-29-26-24(18-4-3-5-22(33)16-18)25(30-32(23)26)17-8-11-28-12-9-17/h3-5,8-13,16,19-21,33H,2,6-7,14-15H2,1H3
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Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of B-Raf


Bioorg Med Chem Lett 19: 6957-61 (2009)


Article DOI: 10.1016/j.bmcl.2009.10.058
BindingDB Entry DOI: 10.7270/Q2833S34
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))
BDBM377838
PNG
(5-amino-3-[4-(4-chlorophenoxy)phenyl]-1-{(3R)-1-[(...)
PDB
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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))
BDBM377745
PNG
(5-amino-1-(1-cyanopiperidin-3-yl)-3-[4-(2-fluoro-4...)
PDB
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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
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM319554
PNG
(4-(1-methyl-1H-pyrazol-4-yl)-1-{[(2S)-5-oxopyrroli...)
Show SMILES CC(C)Oc1cc2c(OC[C@@H]3CCC(=O)N3)ncc(-c3cnn(C)c3)c2cc1C(N)=O |r|
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n/an/a 1.10n/an/an/an/an/an/a



Pfizer Inc.

US Patent




US Patent US10174000 (2019)


BindingDB Entry DOI: 10.7270/Q27S7QWQ
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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n/an/a 1.20n/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
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