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Compile Data Set for Download or QSAR

Found 217 hits with Last Name = 'bloom' and Initial = 'jd'   
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
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
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
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))
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))
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
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
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
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
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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n/an/a 1n/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))
BDBM50303130
PNG
(CHEMBL585148 | Methyl 6-(4-chloro-3-hydroxyphenyl)...)
Show SMILES COC(=O)C1CC2N(C)C1Cc1cnc3c(c(nn3c21)-c1ccncc1)-c1ccc(Cl)c(O)c1 |TLB:12:11:7:4.5,THB:18:19:7:4.5|
Show InChI InChI=1S/C25H22ClN5O3/c1-30-18-9-15-12-28-24-21(14-3-4-17(26)20(32)10-14)22(13-5-7-27-8-6-13)29-31(24)23(15)19(30)11-16(18)25(33)34-2/h3-8,10,12,16,18-19,32H,9,11H2,1-2H3
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n/an/a 1.60n/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))
BDBM50303110
PNG
(CHEMBL585334 | ethyl 3-(3-(1H-indazol-4-yl)-2-(pyr...)
Show SMILES CCOC(=O)N1C2CCC1CC(C2)c1ccnc2c(c(nn12)-c1ccncc1)-c1cccc2[nH]ncc12 |THB:13:11:5:7.8,(16.08,-21.46,;14.76,-22.25,;13.41,-21.51,;12.09,-22.3,;10.75,-21.56,;12.12,-23.84,;11.59,-25.31,;10.07,-25.99,;11.44,-25.95,;12.63,-25.09,;14.17,-25.94,;13.63,-27.41,;13.18,-26.22,;13.63,-28.95,;12.3,-29.72,;12.3,-31.26,;13.63,-32.03,;14.97,-31.26,;16.44,-31.73,;17.35,-30.49,;16.44,-29.23,;14.97,-29.71,;18.88,-30.48,;19.65,-31.82,;21.19,-31.82,;21.96,-30.48,;21.18,-29.15,;19.65,-29.15,;16.51,-33.27,;15.21,-34.09,;15.27,-35.64,;16.63,-36.35,;17.94,-35.53,;19.43,-35.94,;20.29,-34.65,;19.32,-33.44,;17.87,-33.98,)|
Show InChI InChI=1S/C28H27N7O2/c1-2-37-28(36)34-19-6-7-20(34)15-18(14-19)24-10-13-30-27-25(21-4-3-5-23-22(21)16-31-32-23)26(33-35(24)27)17-8-11-29-12-9-17/h3-5,8-13,16,18-20H,2,6-7,14-15H2,1H3,(H,31,32)
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n/an/a 2n/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))
BDBM50303111
PNG
((2R)-1-(3-(3-(1H-indazol-4-yl)-2-(pyridin-4-yl)pyr...)
Show SMILES OC(=O)[C@H]1CCCN1C(=O)N1C2CCC1CC(C2)c1ccnc2c(c(nn12)-c1ccncc1)-c1cccc2[nH]ncc12 |r,wU:3.2,THB:18:16:10:12.13,(28.67,-19.29,;28.61,-20.83,;27.25,-21.54,;29.91,-21.65,;31.37,-21.16,;32.29,-22.4,;31.39,-23.66,;29.92,-23.2,;28.69,-24.11,;27.34,-23.37,;28.71,-25.65,;28.18,-27.12,;26.66,-27.8,;28.03,-27.77,;29.22,-26.9,;30.76,-27.75,;30.22,-29.22,;29.78,-28.03,;30.22,-30.76,;28.89,-31.53,;28.89,-33.08,;30.23,-33.85,;31.56,-33.08,;33.03,-33.55,;33.94,-32.3,;33.03,-31.05,;31.56,-31.53,;35.48,-32.3,;36.25,-33.63,;37.79,-33.63,;38.56,-32.3,;37.78,-30.96,;36.24,-30.97,;33.1,-35.09,;31.8,-35.91,;31.86,-37.45,;33.22,-38.17,;34.53,-37.35,;36.03,-37.76,;36.88,-36.47,;35.91,-35.26,;34.46,-35.8,)|
Show InChI InChI=1S/C31H30N8O3/c40-30(41)26-5-2-14-37(26)31(42)38-20-6-7-21(38)16-19(15-20)25-10-13-33-29-27(22-3-1-4-24-23(22)17-34-35-24)28(36-39(25)29)18-8-11-32-12-9-18/h1,3-4,8-13,17,19-21,26H,2,5-7,14-16H2,(H,34,35)(H,40,41)/t19?,20?,21?,26-/m1/s1
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n/an/a 2.10n/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))
BDBM50303102
PNG
(5-(7-(8-ethyl-8-azabicyclo[3.2.1]octan-3-yl)-2-(py...)
Show SMILES CCN1C2CCC1CC(C2)c1ccnc2c(c(nn12)-c1ccncc1)-c1ccc(F)c(O)c1 |THB:10:8:2:4.5|
Show InChI InChI=1S/C26H26FN5O/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 3n/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))
BDBM50303124
PNG
(7-(8-azabicyclo[3.2.1]octan-3-yl)-3-(7-fluoro-1H-i...)
Show SMILES Fc1ccc(-c2c(nn3c(ccnc23)C2CC3CCC(C2)N3)-c2ccncc2)c2cn[nH]c12 |TLB:9:14:21:17.18,(31.91,-31.64,;31.85,-30.1,;30.48,-29.38,;30.43,-27.84,;31.72,-27.02,;31.66,-25.48,;32.57,-24.24,;31.66,-22.98,;30.18,-23.46,;28.85,-22.7,;27.52,-23.47,;27.52,-25.01,;28.85,-25.78,;30.18,-25.01,;28.84,-21.16,;28.4,-19.97,;26.81,-19.06,;25.29,-19.74,;26.66,-19.7,;27.85,-18.84,;29.39,-19.69,;27.34,-17.59,;34.1,-24.23,;34.87,-25.57,;36.41,-25.57,;37.18,-24.23,;36.4,-22.9,;34.86,-22.9,;33.09,-27.73,;34.54,-27.19,;35.5,-28.4,;34.65,-29.69,;33.16,-29.28,)|
Show InChI InChI=1S/C25H22FN7/c26-20-4-3-18(19-13-29-31-24(19)20)22-23(14-5-8-27-9-6-14)32-33-21(7-10-28-25(22)33)15-11-16-1-2-17(12-15)30-16/h3-10,13,15-17,30H,1-2,11-12H2,(H,29,31)
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n/an/a 3.80n/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))
BDBM50303097
PNG
(3-(7-(8-azabicyclo[3.2.1]octan-3-yl)-2-(pyridin-4-...)
Show SMILES Oc1cccc(c1)-c1c(nn2c(ccnc12)C1CC2CCC(C1)N2)-c1ccncc1 |TLB:11:16:23:19.20|
Show InChI InChI=1S/C24H23N5O/c30-20-3-1-2-16(14-20)22-23(15-6-9-25-10-7-15)28-29-21(8-11-26-24(22)29)17-12-18-4-5-19(13-17)27-18/h1-3,6-11,14,17-19,27,30H,4-5,12-13H2
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n/an/a 4n/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))
BDBM50303125
PNG
(CHEMBL571744 | ethyl 3-(2-(pyridin-4-yl)-3-(7-(tri...)
Show SMILES CCOC(=O)N1C2CCC1CC(C2)c1ccnc2c(c(nn12)-c1ccncc1)-c1ccc(c2[nH]ncc12)C(F)(F)F |THB:13:11:5:7.8,(.29,-34.91,;-1.03,-35.7,;-2.38,-34.96,;-3.7,-35.75,;-5.05,-35.01,;-3.67,-37.29,;-4.2,-38.76,;-5.73,-39.44,;-4.35,-39.41,;-3.16,-38.54,;-1.62,-39.39,;-2.16,-40.86,;-2.61,-39.67,;-2.16,-42.4,;-3.49,-43.17,;-3.49,-44.72,;-2.15,-45.49,;-.82,-44.72,;.65,-45.19,;1.56,-43.94,;.65,-42.69,;-.82,-43.17,;3.1,-43.94,;3.87,-45.28,;5.41,-45.28,;6.18,-43.94,;5.4,-42.6,;3.86,-42.61,;.72,-46.73,;-.58,-47.55,;-.52,-49.1,;.84,-49.81,;2.15,-48.99,;3.65,-49.4,;4.5,-48.11,;3.53,-46.9,;2.08,-47.44,;.9,-51.35,;-.4,-52.17,;2.26,-52.07,;.89,-52.89,)|
Show InChI InChI=1S/C29H26F3N7O2/c1-2-41-28(40)38-18-3-4-19(38)14-17(13-18)23-9-12-34-27-24(25(37-39(23)27)16-7-10-33-11-8-16)20-5-6-22(29(30,31)32)26-21(20)15-35-36-26/h5-12,15,17-19H,2-4,13-14H2,1H3,(H,35,36)
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n/an/a 4.40n/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))
BDBM50303122
PNG
(3-(7-chloro-1H-indazol-4-yl)-7-(8-ethyl-8-azabicyc...)
Show SMILES CCN1C2CCC1CC(C2)c1ccnc2c(c(nn12)-c1ccncc1)-c1ccc(Cl)c2[nH]ncc12 |THB:10:8:2:4.5,(-4.54,-15.7,;-5.86,-16.5,;-5.83,-18.03,;-6.37,-19.5,;-7.89,-20.18,;-6.52,-20.15,;-5.33,-19.28,;-3.79,-20.13,;-4.33,-21.6,;-4.77,-20.41,;-4.33,-23.14,;-5.65,-23.91,;-5.66,-25.45,;-4.32,-26.22,;-2.99,-25.45,;-1.52,-25.93,;-.6,-24.68,;-1.52,-23.42,;-2.99,-23.9,;.93,-24.68,;1.7,-26.01,;3.23,-26.01,;4.01,-24.68,;3.23,-23.34,;1.69,-23.35,;-1.45,-27.47,;-2.75,-28.29,;-2.69,-29.83,;-1.33,-30.55,;-1.27,-32.09,;-.02,-29.73,;1.48,-30.14,;2.33,-28.84,;1.36,-27.63,;-.09,-28.18,)|
Show InChI InChI=1S/C27H26ClN7/c1-2-34-18-3-4-19(34)14-17(13-18)23-9-12-30-27-24(20-5-6-22(28)26-21(20)15-31-32-26)25(33-35(23)27)16-7-10-29-11-8-16/h5-12,15,17-19H,2-4,13-14H2,1H3,(H,31,32)
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n/an/a 4.40n/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))
BDBM50303112
PNG
(3-(1H-indazol-4-yl)-7-(8-(methylsulfonyl)-8-azabic...)
Show SMILES CS(=O)(=O)N1C2CCC1CC(C2)c1ccnc2c(c(nn12)-c1ccncc1)-c1cccc2[nH]ncc12 |THB:12:10:4:6.7,(-3.77,1.28,;-5.1,.49,;-6.44,-.27,;-6.43,1.27,;-5.06,-1.05,;-5.6,-2.52,;-7.12,-3.2,;-5.75,-3.16,;-4.56,-2.3,;-3.02,-3.14,;-3.56,-4.62,;-4,-3.43,;-3.56,-6.16,;-4.88,-6.93,;-4.89,-8.47,;-3.55,-9.24,;-2.22,-8.47,;-.75,-8.94,;.16,-7.69,;-.75,-6.44,;-2.22,-6.92,;1.7,-7.69,;2.47,-9.03,;4,-9.03,;4.77,-7.69,;4,-6.35,;2.46,-6.36,;-.68,-10.48,;-1.98,-11.3,;-1.92,-12.84,;-.56,-13.56,;.75,-12.74,;2.25,-13.15,;3.1,-11.86,;2.13,-10.65,;.68,-11.19,)|
Show InChI InChI=1S/C26H25N7O2S/c1-36(34,35)33-18-5-6-19(33)14-17(13-18)23-9-12-28-26-24(20-3-2-4-22-21(20)15-29-30-22)25(31-32(23)26)16-7-10-27-11-8-16/h2-4,7-12,15,17-19H,5-6,13-14H2,1H3,(H,29,30)
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n/an/a 4.90n/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
Adrenergic receptor beta


(Rattus norvegicus (Rat))
BDBM25392
PNG
(4-[1-hydroxy-2-(isopropylamino)ethyl]pyrocatechol;...)
Show SMILES CC(C)NCC(O)c1ccc(O)c(O)c1
Show InChI InChI=1S/C11H17NO3/c1-7(2)12-6-11(15)8-3-4-9(13)10(14)5-8/h3-5,7,11-15H,6H2,1-2H3
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n/an/a 5.30n/an/an/an/an/an/a



American Cyanamid Company

Curated by ChEMBL


Assay Description
Compound was evaluated in vitro for beta-adrenergic activity against beta-1 adrenergic receptor by the inhibition of insulin stimulated [14C]- glucos...


J Med Chem 35: 3081-4 (1992)


BindingDB Entry DOI: 10.7270/Q2PR7TWN
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase B-raf


(Homo sapiens (Human))
BDBM50303113
PNG
(3-(3-(1H-indazol-4-yl)-2-(pyridin-4-yl)-1,2-dihydr...)
Show SMILES CN(C)C(=O)N1C2CCC1CC(C2)c1ccnc2c(c(nn12)-c1ccncc1)-c1cccc2[nH]ncc12 |THB:13:11:5:7.8,(13.39,-1.4,;12.04,-.65,;12.02,.89,;10.72,-1.45,;9.38,-.7,;10.75,-2.98,;10.22,-4.45,;8.7,-5.13,;10.07,-5.1,;11.26,-4.23,;12.8,-5.08,;12.26,-6.55,;11.81,-5.36,;12.26,-8.09,;10.93,-8.86,;10.93,-10.4,;12.26,-11.17,;13.6,-10.4,;15.07,-10.88,;15.98,-9.63,;15.07,-8.37,;13.6,-8.85,;17.51,-9.62,;18.28,-10.96,;19.82,-10.96,;20.59,-9.63,;19.81,-8.29,;18.28,-8.3,;15.14,-12.41,;13.84,-13.24,;13.9,-14.78,;15.26,-15.5,;16.57,-14.67,;18.06,-15.09,;18.92,-13.79,;17.95,-12.58,;16.5,-13.13,)|
Show InChI InChI=1S/C28H28N8O/c1-34(2)28(37)35-19-6-7-20(35)15-18(14-19)24-10-13-30-27-25(21-4-3-5-23-22(21)16-31-32-23)26(33-36(24)27)17-8-11-29-12-9-17/h3-5,8-13,16,18-20H,6-7,14-15H2,1-2H3,(H,31,32)
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n/an/a 6.40n/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))
BDBM50303114
PNG
(3-(3-(1H-indazol-4-yl)-2-(pyridin-4-yl)-1,2-dihydr...)
Show SMILES CCNC(=O)N1C2CCC1CC(C2)c1ccnc2c(c(nn12)-c1ccncc1)-c1cccc2[nH]ncc12 |THB:13:11:5:7.8,(29.22,-.78,;27.9,-1.58,;26.56,-.83,;25.24,-1.63,;23.89,-.88,;25.27,-3.16,;24.73,-4.63,;23.21,-5.31,;24.58,-5.28,;25.77,-4.41,;27.31,-5.26,;26.77,-6.73,;26.33,-5.54,;26.78,-8.27,;25.45,-9.04,;25.45,-10.58,;26.78,-11.35,;28.11,-10.58,;29.59,-11.06,;30.5,-9.81,;29.58,-8.55,;28.11,-9.03,;32.03,-9.8,;32.8,-11.14,;34.34,-11.14,;35.11,-9.81,;34.33,-8.47,;32.79,-8.48,;29.65,-12.6,;28.35,-13.42,;28.41,-14.96,;29.77,-15.68,;31.08,-14.85,;32.58,-15.27,;33.43,-13.97,;32.47,-12.76,;31.01,-13.31,)|
Show InChI InChI=1S/C28H28N8O/c1-2-30-28(37)35-19-6-7-20(35)15-18(14-19)24-10-13-31-27-25(21-4-3-5-23-22(21)16-32-33-23)26(34-36(24)27)17-8-11-29-12-9-17/h3-5,8-13,16,18-20H,2,6-7,14-15H2,1H3,(H,30,37)(H,32,33)
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n/an/a 6.70n/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))
BDBM50303129
PNG
(CHEMBL585335 | ethyl 3-(3-(1H-indazol-4-yl)-6-meth...)
Show SMILES CCOC(=O)N1C2CCC1CC(C2)c1c(C)cnc2c(c(nn12)-c1ccncc1)-c1cccc2[nH]ncc12 |THB:13:11:5:7.8,(5.99,.06,;4.67,-.73,;3.32,.01,;2,-.78,;.65,-.04,;2.03,-2.32,;1.5,-3.79,;-.02,-4.47,;1.35,-4.44,;2.54,-3.57,;4.08,-4.42,;3.54,-5.89,;3.09,-4.7,;3.54,-7.43,;2.21,-8.2,;.88,-7.43,;2.21,-9.74,;3.54,-10.51,;4.88,-9.74,;6.35,-10.22,;7.26,-8.97,;6.35,-7.71,;4.88,-8.19,;8.79,-8.97,;9.56,-10.3,;11.1,-10.3,;11.87,-8.97,;11.09,-7.63,;9.56,-7.64,;6.42,-11.76,;5.12,-12.58,;5.18,-14.12,;6.54,-14.84,;7.85,-14.02,;9.34,-14.43,;10.2,-13.13,;9.23,-11.92,;7.78,-12.47,)|
Show InChI InChI=1S/C29H29N7O2/c1-3-38-29(37)35-20-7-8-21(35)14-19(13-20)27-17(2)15-31-28-25(22-5-4-6-24-23(22)16-32-33-24)26(34-36(27)28)18-9-11-30-12-10-18/h4-6,9-12,15-16,19-21H,3,7-8,13-14H2,1-2H3,(H,32,33)
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n/an/a 8.40n/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))
BDBM50303096
PNG
(7-(8-azabicyclo[3.2.1]octan-3-yl)-3-(4-chloro-3-me...)
Show SMILES COc1cc(ccc1Cl)-c1c(nn2c(ccnc12)C1CC2CCC(C1)N2)-c1ccncc1 |TLB:13:18:25:21.22|
Show InChI InChI=1S/C25H24ClN5O/c1-32-22-14-16(2-5-20(22)26)23-24(15-6-9-27-10-7-15)30-31-21(8-11-28-25(23)31)17-12-18-3-4-19(13-17)29-18/h2,5-11,14,17-19,29H,3-4,12-13H2,1H3
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n/an/a 8.5n/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
Serine/threonine-protein kinase B-raf


(Homo sapiens (Human))
BDBM50303115
PNG
(1-(3-(3-(1H-indazol-4-yl)-2-(pyridin-4-yl)-1,2-dih...)
Show SMILES CC(=O)N1C2CCC1CC(C2)c1ccnc2c(c(nn12)-c1ccncc1)-c1cccc2[nH]ncc12 |THB:11:9:3:5.6,(42.06,-.04,;40.74,-.83,;39.39,-.09,;40.77,-2.37,;40.23,-3.84,;38.71,-4.52,;40.08,-4.48,;41.27,-3.62,;42.81,-4.47,;42.27,-5.94,;41.83,-4.75,;42.28,-7.48,;40.95,-8.25,;40.95,-9.79,;42.28,-10.56,;43.61,-9.79,;45.09,-10.26,;46,-9.02,;45.08,-7.76,;43.61,-8.24,;47.53,-9.01,;48.3,-10.35,;49.84,-10.35,;50.61,-9.01,;49.83,-7.68,;48.29,-7.68,;45.15,-11.8,;43.85,-12.62,;43.91,-14.17,;45.27,-14.88,;46.58,-14.06,;48.08,-14.47,;48.93,-13.18,;47.97,-11.97,;46.51,-12.51,)|
Show InChI InChI=1S/C27H25N7O/c1-16(35)33-19-5-6-20(33)14-18(13-19)24-9-12-29-27-25(21-3-2-4-23-22(21)15-30-31-23)26(32-34(24)27)17-7-10-28-11-8-17/h2-4,7-12,15,18-20H,5-6,13-14H2,1H3,(H,30,31)
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n/an/a 9.10n/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))
BDBM50303128
PNG
(7-(8-ethyl-8-azabicyclo[3.2.1]octan-3-yl)-3-(7-met...)
Show SMILES CCN1C2CCC1CC(C2)c1ccnc2c(c(nn12)-c1ccncc1)-c1ccc(C)c2[nH]ncc12 |THB:10:8:2:4.5,(10.62,1.13,;9.3,.33,;9.33,-1.21,;8.8,-2.67,;7.28,-3.35,;8.65,-3.32,;9.84,-2.45,;11.38,-3.3,;10.84,-4.77,;10.39,-3.58,;10.84,-6.31,;9.51,-7.08,;9.51,-8.63,;10.84,-9.4,;12.18,-8.63,;13.65,-9.1,;14.56,-7.85,;13.65,-6.6,;12.17,-7.07,;16.09,-7.85,;16.86,-9.18,;18.4,-9.18,;19.17,-7.85,;18.39,-6.51,;16.86,-6.52,;13.72,-10.64,;12.42,-11.46,;12.48,-13,;13.84,-13.72,;13.9,-15.26,;15.15,-12.9,;16.64,-13.31,;17.5,-12.01,;16.53,-10.8,;15.08,-11.35,)|
Show InChI InChI=1S/C28H29N7/c1-3-34-20-5-6-21(34)15-19(14-20)24-10-13-30-28-25(22-7-4-17(2)26-23(22)16-31-32-26)27(33-35(24)28)18-8-11-29-12-9-18/h4,7-13,16,19-21H,3,5-6,14-15H2,1-2H3,(H,31,32)
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n/an/a 17n/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))
BDBM50303116
PNG
(2-(3-(3-(1H-indazol-4-yl)-2-(pyridin-4-yl)-1,2-dih...)
Show SMILES OCCN1C2CCC1CC(C2)c1ccnc2c(c(nn12)-c1ccncc1)-c1cccc2[nH]ncc12 |THB:11:9:3:5.6,(-4.35,-23.89,;-5.7,-23.15,;-7.02,-23.94,;-6.99,-25.48,;-7.53,-26.95,;-9.05,-27.63,;-7.68,-27.59,;-6.48,-26.73,;-4.95,-27.58,;-5.49,-29.05,;-5.93,-27.86,;-5.48,-30.59,;-6.81,-31.36,;-6.81,-32.9,;-5.48,-33.67,;-4.15,-32.9,;-2.67,-33.38,;-1.76,-32.13,;-2.68,-30.87,;-4.15,-31.35,;-.23,-32.12,;.54,-33.46,;2.08,-33.46,;2.85,-32.12,;2.07,-30.79,;.53,-30.79,;-2.61,-34.91,;-3.91,-35.73,;-3.85,-37.28,;-2.49,-37.99,;-1.18,-37.17,;.32,-37.58,;1.17,-36.29,;.21,-35.08,;-1.25,-35.62,)|
Show InChI InChI=1S/C27H27N7O/c35-13-12-33-19-4-5-20(33)15-18(14-19)24-8-11-29-27-25(21-2-1-3-23-22(21)16-30-31-23)26(32-34(24)27)17-6-9-28-10-7-17/h1-3,6-11,16,18-20,35H,4-5,12-15H2,(H,30,31)
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n/an/a 22.8n/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
Adrenergic receptor beta


(Rattus norvegicus)
BDBM50002132
PNG
((4-{(R)-2-[(R)-2-(3-Chloro-phenyl)-2-hydroxy-ethyl...)
Show SMILES COC(=O)COc1ccc(C[C@@H](C)NC[C@H](O)c2cccc(Cl)c2)cc1
Show InChI InChI=1S/C20H24ClNO4/c1-14(22-12-19(23)16-4-3-5-17(21)11-16)10-15-6-8-18(9-7-15)26-13-20(24)25-2/h3-9,11,14,19,22-23H,10,12-13H2,1-2H3/t14-,19+/m1/s1
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n/an/a 30n/an/an/an/an/an/a



American Cyanamid Company

Curated by ChEMBL


Assay Description
Compound was evaluated for its binding affinity towards Beta-2 adrenergic receptor in rat soleus membrane by displacing (-)-isoproterenol (50 microM)


J Med Chem 35: 3081-4 (1992)


BindingDB Entry DOI: 10.7270/Q2PR7TWN
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase B-raf


(Homo sapiens (Human))
BDBM50303106
PNG
(CHEMBL583894 | ethyl 3-(3-(1H-indol-6-yl)-2-(pyrid...)
Show SMILES CCOC(=O)N1C2CCC1CC(C2)c1ccnc2c(c(nn12)-c1ccncc1)-c1ccc2cc[nH]c2c1 |THB:13:11:5:7.8|
Show InChI InChI=1S/C29H28N6O2/c1-2-37-29(36)34-22-5-6-23(34)16-21(15-22)25-10-14-32-28-26(20-4-3-18-9-13-31-24(18)17-20)27(33-35(25)28)19-7-11-30-12-8-19/h3-4,7-14,17,21-23,31H,2,5-6,15-16H2,1H3
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n/an/a 36n/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))
BDBM50303117
PNG
((2R)-tert-butyl 1-(3-(3-(1H-indazol-4-yl)-2-(pyrid...)
Show SMILES CC(C)(C)OC(=O)[C@H]1CCCN1C(=O)N1C2CCC1CC(C2)c1ccnc2c(c(nn12)-c1ccncc1)-c1cccc2[nH]ncc12 |r,wU:7.6,THB:22:20:14:16.17,(10.21,-19.41,;10,-20.93,;8.57,-21.52,;8.74,-20.04,;11.22,-21.88,;11.15,-23.42,;9.79,-24.13,;12.45,-24.24,;13.91,-23.75,;14.83,-24.99,;13.93,-26.25,;12.47,-25.79,;11.23,-26.71,;9.88,-25.96,;11.26,-28.24,;10.72,-29.71,;9.2,-30.39,;10.57,-30.36,;11.76,-29.49,;13.3,-30.34,;12.76,-31.81,;12.32,-30.62,;12.77,-33.35,;11.44,-34.12,;11.43,-35.67,;12.77,-36.44,;14.1,-35.67,;15.58,-36.14,;16.49,-34.89,;15.58,-33.64,;14.1,-34.12,;18.02,-34.89,;18.79,-36.22,;20.33,-36.22,;21.1,-34.89,;20.32,-33.55,;18.79,-33.56,;15.64,-37.68,;14.34,-38.5,;14.4,-40.05,;15.77,-40.76,;17.07,-39.94,;18.57,-40.35,;19.42,-39.06,;18.46,-37.85,;17.01,-38.39,)|
Show InChI InChI=1S/C35H38N8O3/c1-35(2,3)46-33(44)29-8-5-17-41(29)34(45)42-23-9-10-24(42)19-22(18-23)28-13-16-37-32-30(25-6-4-7-27-26(25)20-38-39-27)31(40-43(28)32)21-11-14-36-15-12-21/h4,6-7,11-16,20,22-24,29H,5,8-10,17-19H2,1-3H3,(H,38,39)/t22?,23?,24?,29-/m1/s1
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n/an/a 39.4n/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
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM20732
PNG
((4E,6Z,8S,9S,10E,12S,13R,14S,16R)-13-hydroxy-8,14,...)
Show SMILES CO[C@H]1CC(C)=Cc2c(O)c(NC(=O)C(C)=CC=C[C@H](OC)[C@@H](OC(N)=O)\C(C)=C\[C@H](C)[C@H]1O)cc(O)c2OC |r,w:16.16,6.6,t:28|
Show InChI InChI=1S/C29H40N2O9/c1-15-11-19-25(34)20(14-21(32)27(19)39-7)31-28(35)16(2)9-8-10-22(37-5)26(40-29(30)36)18(4)13-17(3)24(33)23(12-15)38-6/h8-11,13-14,17,22-24,26,32-34H,12H2,1-7H3,(H2,30,36)(H,31,35)/b10-8?,15-11?,16-9?,18-13+/t17-,22-,23-,24+,26-/m0/s1
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n/an/a 40n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Binding affinity to HSP90alpha after 3 hrs by fluorescence polarization assay


Bioorg Med Chem Lett 21: 4602-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.05.102
BindingDB Entry DOI: 10.7270/Q2833SD5
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM20732
PNG
((4E,6Z,8S,9S,10E,12S,13R,14S,16R)-13-hydroxy-8,14,...)
Show SMILES CO[C@H]1CC(C)=Cc2c(O)c(NC(=O)C(C)=CC=C[C@H](OC)[C@@H](OC(N)=O)\C(C)=C\[C@H](C)[C@H]1O)cc(O)c2OC |r,w:16.16,6.6,t:28|
Show InChI InChI=1S/C29H40N2O9/c1-15-11-19-25(34)20(14-21(32)27(19)39-7)31-28(35)16(2)9-8-10-22(37-5)26(40-29(30)36)18(4)13-17(3)24(33)23(12-15)38-6/h8-11,13-14,17,22-24,26,32-34H,12H2,1-7H3,(H2,30,36)(H,31,35)/b10-8?,15-11?,16-9?,18-13+/t17-,22-,23-,24+,26-/m0/s1
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n/an/a 40n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of Hsp90alpha after 3 hrs by fluorescence polarization assay


Bioorg Med Chem Lett 21: 2278-82 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.101
BindingDB Entry DOI: 10.7270/Q2RF5VBN
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM20732
PNG
((4E,6Z,8S,9S,10E,12S,13R,14S,16R)-13-hydroxy-8,14,...)
Show SMILES CO[C@H]1CC(C)=Cc2c(O)c(NC(=O)C(C)=CC=C[C@H](OC)[C@@H](OC(N)=O)\C(C)=C\[C@H](C)[C@H]1O)cc(O)c2OC |r,w:16.16,6.6,t:28|
Show InChI InChI=1S/C29H40N2O9/c1-15-11-19-25(34)20(14-21(32)27(19)39-7)31-28(35)16(2)9-8-10-22(37-5)26(40-29(30)36)18(4)13-17(3)24(33)23(12-15)38-6/h8-11,13-14,17,22-24,26,32-34H,12H2,1-7H3,(H2,30,36)(H,31,35)/b10-8?,15-11?,16-9?,18-13+/t17-,22-,23-,24+,26-/m0/s1
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n/an/a 40n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of HSP90alpha after 3 hrs by fluorescence polarization binding assay


Bioorg Med Chem Lett 21: 3627-31 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.102
BindingDB Entry DOI: 10.7270/Q2VX0GVP
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase B-raf


(Homo sapiens (Human))
BDBM50303099
PNG
(3-(4-chloro-3-methoxyphenyl)-7-(8-ethyl-8-azabicyc...)
Show SMILES CCN1C2CCC1CC(C2)c1ccnc2c(c(nn12)-c1ccncc1)-c1ccc(Cl)c(OC)c1 |THB:10:8:2:4.5|
Show InChI InChI=1S/C27H28ClN5O/c1-3-32-20-5-6-21(32)15-19(14-20)23-10-13-30-27-25(18-4-7-22(28)24(16-18)34-2)26(31-33(23)27)17-8-11-29-12-9-17/h4,7-13,16,19-21H,3,5-6,14-15H2,1-2H3
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n/an/a 43.5n/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
Serine/threonine-protein kinase B-raf


(Homo sapiens (Human))
BDBM50303126
PNG
(7-(8-ethyl-8-azabicyclo[3.2.1]octan-3-yl)-2-(pyrid...)
Show SMILES CCN1C2CCC1CC(C2)c1ccnc2c(c(nn12)-c1ccncc1)-c1ccc(c2[nH]ncc12)C(F)(F)F |THB:10:8:2:4.5,(12.5,-34.61,;11.19,-35.41,;11.21,-36.95,;10.68,-38.41,;9.16,-39.09,;10.53,-39.06,;11.72,-38.2,;13.26,-39.04,;12.72,-40.51,;12.27,-39.33,;12.72,-42.05,;11.39,-42.82,;11.39,-44.37,;12.72,-45.14,;14.06,-44.37,;15.53,-44.84,;16.44,-43.59,;15.53,-42.34,;14.06,-42.82,;17.97,-43.59,;18.74,-44.92,;20.28,-44.92,;21.05,-43.59,;20.27,-42.25,;18.74,-42.26,;15.6,-46.38,;14.3,-47.2,;14.36,-48.74,;15.72,-49.46,;17.03,-48.64,;18.52,-49.05,;19.38,-47.76,;18.41,-46.54,;16.96,-47.09,;15.78,-51,;14.48,-51.82,;17.14,-51.72,;15.76,-52.72,)|
Show InChI InChI=1S/C28H26F3N7/c1-2-37-18-3-4-19(37)14-17(13-18)23-9-12-33-27-24(25(36-38(23)27)16-7-10-32-11-8-16)20-5-6-22(28(29,30)31)26-21(20)15-34-35-26/h5-12,15,17-19H,2-4,13-14H2,1H3,(H,34,35)
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n/an/a 45n/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))
BDBM50303118
PNG
(7-(8-ethyl-8-azabicyclo[3.2.1]octan-3-yl)-3-(1H-in...)
Show SMILES CCN1C2CCC1CC(C2)c1ccnc2c(c(nn12)-c1ccncc1)-c1cccc2[nH]ncc12 |THB:10:8:2:4.5,(30.67,-24,;29.35,-24.8,;29.38,-26.34,;28.85,-27.8,;27.32,-28.48,;28.7,-28.45,;29.89,-27.59,;31.43,-28.43,;30.88,-29.9,;30.44,-28.71,;30.89,-31.44,;29.56,-32.21,;29.56,-33.76,;30.89,-34.53,;32.22,-33.76,;33.7,-34.23,;34.61,-32.98,;33.7,-31.73,;32.22,-32.21,;36.14,-32.98,;36.91,-34.31,;38.45,-34.31,;39.22,-32.98,;38.44,-31.64,;36.9,-31.65,;33.76,-35.77,;32.47,-36.59,;32.52,-38.13,;33.89,-38.85,;35.2,-38.03,;36.69,-38.44,;37.54,-37.15,;36.58,-35.93,;35.13,-36.48,)|
Show InChI InChI=1S/C27H27N7/c1-2-33-19-6-7-20(33)15-18(14-19)24-10-13-29-27-25(21-4-3-5-23-22(21)16-30-31-23)26(32-34(24)27)17-8-11-28-12-9-17/h3-5,8-13,16,18-20H,2,6-7,14-15H2,1H3,(H,30,31)
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n/an/a 46.6n/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))
BDBM50303093
PNG
(CHEMBL584739 | ethyl 3-(3-(4-chloro-3-methoxypheny...)
Show SMILES CCOC(=O)N1C2CCC1CC(C2)c1ccnc2c(c(nn12)-c1ccncc1)-c1ccc(Cl)c(OC)c1 |THB:13:11:5:7.8|
Show InChI InChI=1S/C28H28ClN5O3/c1-3-37-28(35)33-20-5-6-21(33)15-19(14-20)23-10-13-31-27-25(18-4-7-22(29)24(16-18)36-2)26(32-34(23)27)17-8-11-30-12-9-17/h4,7-13,16,19-21H,3,5-6,14-15H2,1-2H3
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n/an/a 54.1n/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))
BDBM50303101
PNG
(4-(7-(8-ethyl-8-azabicyclo[3.2.1]octan-3-yl)-2-(py...)
Show SMILES CCN1C2CCC1CC(C2)c1ccnc2c(c(nn12)-c1ccncc1)-c1ccc(C#N)c(O)c1 |THB:10:8:2:4.5|
Show InChI InChI=1S/C27H26N6O/c1-2-32-21-5-6-22(32)14-20(13-21)23-9-12-30-27-25(18-3-4-19(16-28)24(34)15-18)26(31-33(23)27)17-7-10-29-11-8-17/h3-4,7-12,15,20-22,34H,2,5-6,13-14H2,1H3
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n/an/a 57.9n/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
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50349038
PNG
(CHEMBL1807797)
Show SMILES C[C@@H]1CN(CCc2c(C)c3c(CC(C)(C)CC3=O)n2-c2ccc(C(N)=O)c(N[C@H]1C)c2)C(C)=O |r|
Show InChI InChI=1S/C27H36N4O3/c1-15-14-30(18(4)32)10-9-22-16(2)25-23(12-27(5,6)13-24(25)33)31(22)19-7-8-20(26(28)34)21(11-19)29-17(15)3/h7-8,11,15,17,29H,9-10,12-14H2,1-6H3,(H2,28,34)/t15-,17+/m1/s1
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n/an/a 58n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Binding affinity to HSP90alpha after 3 hrs by fluorescence polarization assay


Bioorg Med Chem Lett 21: 4602-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.05.102
BindingDB Entry DOI: 10.7270/Q2833SD5
More data for this
Ligand-Target Pair
Adrenergic receptor beta


(Rattus norvegicus (Rat))
BDBM50002132
PNG
((4-{(R)-2-[(R)-2-(3-Chloro-phenyl)-2-hydroxy-ethyl...)
Show SMILES COC(=O)COc1ccc(C[C@@H](C)NC[C@H](O)c2cccc(Cl)c2)cc1
Show InChI InChI=1S/C20H24ClNO4/c1-14(22-12-19(23)16-4-3-5-17(21)11-16)10-15-6-8-18(9-7-15)26-13-20(24)25-2/h3-9,11,14,19,22-23H,10,12-13H2,1-2H3/t14-,19+/m1/s1
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n/an/a 59n/an/an/an/an/an/a



American Cyanamid Company

Curated by ChEMBL




J Med Chem 35: 3081-4 (1992)


BindingDB Entry DOI: 10.7270/Q2PR7TWN
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50349047
PNG
(CHEMBL1807807)
Show SMILES C[C@@H]1CN(CCc2c(C)c3c(CC(C)(C)CC3=O)n2-c2ccc(C(N)=O)c(N[C@H]1C)c2)C(=O)C(C)(C)N |r|
Show InChI InChI=1S/C29H41N5O3/c1-16-15-33(27(37)29(6,7)31)11-10-22-17(2)25-23(13-28(4,5)14-24(25)35)34(22)19-8-9-20(26(30)36)21(12-19)32-18(16)3/h8-9,12,16,18,32H,10-11,13-15,31H2,1-7H3,(H2,30,36)/t16-,18+/m1/s1
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n/an/a 60n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Binding affinity to HSP90alpha after 3 hrs by fluorescence polarization assay


Bioorg Med Chem Lett 21: 4602-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.05.102
BindingDB Entry DOI: 10.7270/Q2833SD5
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50345159
PNG
(CHEMBL1779539)
Show SMILES Cc1c2CCCN3C[C@@H](F)C[C@@H]3CNc3cc(ccc3C(N)=O)-n2c2CC(C)(C)CC(=O)c12 |r|
Show InChI InChI=1S/C26H33FN4O2/c1-15-21-5-4-8-30-14-16(27)9-18(30)13-29-20-10-17(6-7-19(20)25(28)33)31(21)22-11-26(2,3)12-23(32)24(15)22/h6-7,10,16,18,29H,4-5,8-9,11-14H2,1-3H3,(H2,28,33)/t16-,18+/m0/s1
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n/an/a 61n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of HSP90alpha after 3 hrs by fluorescence polarization binding assay


Bioorg Med Chem Lett 21: 3627-31 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.102
BindingDB Entry DOI: 10.7270/Q2VX0GVP
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50349032
PNG
(CHEMBL1807791)
Show SMILES C[C@@H]1CNCCc2c(C)c3c(CC(C)(C)CC3=O)n2-c2ccc(C(N)=O)c(N[C@H]1C)c2 |r|
Show InChI InChI=1S/C25H34N4O2/c1-14-13-27-9-8-20-15(2)23-21(11-25(4,5)12-22(23)30)29(20)17-6-7-18(24(26)31)19(10-17)28-16(14)3/h6-7,10,14,16,27-28H,8-9,11-13H2,1-5H3,(H2,26,31)/t14-,16+/m1/s1
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n/an/a 64n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Binding affinity to HSP90alpha after 3 hrs by fluorescence polarization assay


Bioorg Med Chem Lett 21: 4602-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.05.102
BindingDB Entry DOI: 10.7270/Q2833SD5
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50349045
PNG
(CHEMBL1807805)
Show SMILES CC[C@H](N)C(=O)N1CCc2c(C)c3c(CC(C)(C)CC3=O)n2-c2ccc(C(N)=O)c(N[C@@H](C)[C@H](C)C1)c2 |r|
Show InChI InChI=1S/C29H41N5O3/c1-7-21(30)28(37)33-11-10-23-17(3)26-24(13-29(5,6)14-25(26)35)34(23)19-8-9-20(27(31)36)22(12-19)32-18(4)16(2)15-33/h8-9,12,16,18,21,32H,7,10-11,13-15,30H2,1-6H3,(H2,31,36)/t16-,18+,21+/m1/s1
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n/an/a 65n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Binding affinity to HSP90alpha after 3 hrs by fluorescence polarization assay


Bioorg Med Chem Lett 21: 4602-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.05.102
BindingDB Entry DOI: 10.7270/Q2833SD5
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50349042
PNG
(CHEMBL1807801)
Show SMILES C[C@@H]1CN(CCc2c(C)c3c(CC(C)(C)CC3=O)n2-c2ccc(C(N)=O)c(N[C@H]1C)c2)C(=O)CO |r|
Show InChI InChI=1S/C27H36N4O4/c1-15-13-30(24(34)14-32)9-8-21-16(2)25-22(11-27(4,5)12-23(25)33)31(21)18-6-7-19(26(28)35)20(10-18)29-17(15)3/h6-7,10,15,17,29,32H,8-9,11-14H2,1-5H3,(H2,28,35)/t15-,17+/m1/s1
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n/an/a 66n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Binding affinity to HSP90alpha after 3 hrs by fluorescence polarization assay


Bioorg Med Chem Lett 21: 4602-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.05.102
BindingDB Entry DOI: 10.7270/Q2833SD5
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase B-raf


(Homo sapiens (Human))
BDBM50303119
PNG
(3-(1H-indazol-4-yl)-7-(8-isopropyl-8-azabicyclo[3....)
Show SMILES CC(C)N1C2CCC1CC(C2)c1ccnc2c(c(nn12)-c1ccncc1)-c1cccc2[nH]ncc12 |THB:11:9:3:5.6,(-4.36,3.26,;-5.68,2.47,;-7.03,3.22,;-5.65,.93,;-6.19,-.53,;-7.71,-1.21,;-6.34,-1.18,;-5.15,-.32,;-3.61,-1.16,;-4.15,-2.63,;-4.59,-1.45,;-4.15,-4.17,;-5.47,-4.94,;-5.48,-6.49,;-4.14,-7.26,;-2.81,-6.49,;-1.34,-6.96,;-.43,-5.71,;-1.34,-4.46,;-2.81,-4.94,;1.11,-5.71,;1.88,-7.04,;3.41,-7.04,;4.18,-5.71,;3.41,-4.37,;1.87,-4.38,;-1.27,-8.5,;-2.57,-9.32,;-2.51,-10.86,;-1.15,-11.58,;.16,-10.76,;1.66,-11.17,;2.51,-9.88,;1.54,-8.66,;.09,-9.21,)|
Show InChI InChI=1S/C28H29N7/c1-17(2)34-20-6-7-21(34)15-19(14-20)25-10-13-30-28-26(22-4-3-5-24-23(22)16-31-32-24)27(33-35(25)28)18-8-11-29-12-9-18/h3-5,8-13,16-17,19-21H,6-7,14-15H2,1-2H3,(H,31,32)
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n/an/a 67n/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
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50349050
PNG
(CHEMBL1807810)
Show SMILES C[C@@H]1CN(CCc2c(C)c3c(CC(C)(C)CC3=O)n2-c2ccc(C(N)=O)c(N[C@H]1C)c2)C(=O)[C@@H]1CCCN1 |r|
Show InChI InChI=1S/C30H41N5O3/c1-17-16-34(29(38)22-7-6-11-32-22)12-10-24-18(2)27-25(14-30(4,5)15-26(27)36)35(24)20-8-9-21(28(31)37)23(13-20)33-19(17)3/h8-9,13,17,19,22,32-33H,6-7,10-12,14-16H2,1-5H3,(H2,31,37)/t17-,19+,22+/m1/s1
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n/an/a 68n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Binding affinity to HSP90alpha after 3 hrs by fluorescence polarization assay


Bioorg Med Chem Lett 21: 4602-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.05.102
BindingDB Entry DOI: 10.7270/Q2833SD5
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50349046
PNG
(CHEMBL1807806)
Show SMILES CC(C)[C@H](N)C(=O)N1CCc2c(C)c3c(CC(C)(C)CC3=O)n2-c2ccc(C(N)=O)c(N[C@@H](C)[C@H](C)C1)c2 |r|
Show InChI InChI=1S/C30H43N5O3/c1-16(2)27(31)29(38)34-11-10-23-18(4)26-24(13-30(6,7)14-25(26)36)35(23)20-8-9-21(28(32)37)22(12-20)33-19(5)17(3)15-34/h8-9,12,16-17,19,27,33H,10-11,13-15,31H2,1-7H3,(H2,32,37)/t17-,19+,27+/m1/s1
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n/an/a 70n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Binding affinity to HSP90alpha after 3 hrs by fluorescence polarization assay


Bioorg Med Chem Lett 21: 4602-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.05.102
BindingDB Entry DOI: 10.7270/Q2833SD5
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase B-raf


(Homo sapiens (Human))
BDBM50303095
PNG
(7-(8-azabicyclo[3.2.1]octan-3-yl)-3-(3-methoxyphen...)
Show SMILES COc1cccc(c1)-c1c(nn2c(ccnc12)C1CC2CCC(C1)N2)-c1ccncc1 |TLB:12:17:24:20.21|
Show InChI InChI=1S/C25H25N5O/c1-31-21-4-2-3-17(15-21)23-24(16-7-10-26-11-8-16)29-30-22(9-12-27-25(23)30)18-13-19-5-6-20(14-18)28-19/h2-4,7-12,15,18-20,28H,5-6,13-14H2,1H3
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n/an/a 70.8n/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
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50349040
PNG
(CHEMBL1807799)
Show SMILES C[C@@H]1CN(CCc2c(C)c3c(CC(C)(C)CC3=O)n2-c2ccc(C(N)=O)c(N[C@H]1C)c2)C(=O)CN |r|
Show InChI InChI=1S/C27H37N5O3/c1-15-14-31(24(34)13-28)9-8-21-16(2)25-22(11-27(4,5)12-23(25)33)32(21)18-6-7-19(26(29)35)20(10-18)30-17(15)3/h6-7,10,15,17,30H,8-9,11-14,28H2,1-5H3,(H2,29,35)/t15-,17+/m1/s1
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n/an/a 74n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Binding affinity to HSP90alpha after 3 hrs by fluorescence polarization assay


Bioorg Med Chem Lett 21: 4602-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.05.102
BindingDB Entry DOI: 10.7270/Q2833SD5
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase B-raf


(Homo sapiens (Human))
BDBM50303120
PNG
(1-(3-(3-(1H-indazol-4-yl)-2-(pyridin-4-yl)-1,2-dih...)
Show SMILES CC(=O)CN1C2CCC1CC(C2)c1ccnc2c(c(nn12)-c1ccncc1)-c1cccc2[nH]ncc12 |THB:12:10:4:6.7,(13.66,1.58,;12.31,2.32,;12.28,3.86,;10.99,1.53,;11.02,-.01,;10.48,-1.47,;8.96,-2.16,;10.33,-2.12,;11.53,-1.26,;13.07,-2.1,;12.52,-3.58,;12.08,-2.39,;12.53,-5.11,;11.2,-5.88,;11.2,-7.43,;12.53,-8.2,;13.86,-7.43,;15.34,-7.9,;16.25,-6.65,;15.34,-5.4,;13.86,-5.88,;17.78,-6.65,;18.55,-7.98,;20.09,-7.98,;20.86,-6.65,;20.08,-5.31,;18.54,-5.32,;15.4,-9.44,;14.1,-10.26,;14.16,-11.8,;15.53,-12.52,;16.83,-11.7,;18.33,-12.11,;19.18,-10.82,;18.22,-9.61,;16.77,-10.15,)|
Show InChI InChI=1S/C28H27N7O/c1-17(36)16-34-20-5-6-21(34)14-19(13-20)25-9-12-30-28-26(22-3-2-4-24-23(22)15-31-32-24)27(33-35(25)28)18-7-10-29-11-8-18/h2-4,7-12,15,19-21H,5-6,13-14,16H2,1H3,(H,31,32)
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n/an/a 75.9n/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
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