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Compile Data Set for Download or QSAR

Found 148 hits with Last Name = 'garcia' and Initial = 'k'   
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
Lipoxygenase-1


(Glycine max (soybean))
BDBM50304296
PNG
(CHEMBL594396 | Oleyl sulfate)
Show SMILES CCCCCCCC\C=C/CCCCCCCCOS(O)(=O)=O
Show InChI InChI=1S/C18H36O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-23(19,20)21/h9-10H,2-8,11-18H2,1H3,(H,19,20,21)/b10-9-
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700n/an/an/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Binding affinity to soybean LO1


Bioorg Med Chem 17: 6534-9 (2009)


Article DOI: 10.1016/j.bmc.2009.08.005
BindingDB Entry DOI: 10.7270/Q2SQ90GP
More data for this
Ligand-Target Pair
Lipoxygenase-1


(Glycine max (soybean))
BDBM50150484
PNG
((Z)-9-octadecenoic acid | (Z)-Octadec-9-enoic acid...)
Show SMILES CCCCCCCC\C=C/CCCCCCCC(O)=O
Show InChI InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9-
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2.20E+4n/an/an/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Binding affinity to soybean LO1


Bioorg Med Chem 17: 6534-9 (2009)


Article DOI: 10.1016/j.bmc.2009.08.005
BindingDB Entry DOI: 10.7270/Q2SQ90GP
More data for this
Ligand-Target Pair
Lipoxygenase-1


(Glycine max (soybean))
BDBM50304295
PNG
(CHEMBL611951 | Palmitoleyl sulfate)
Show SMILES CCCCCCCC\C=C/CCCCCCOS(O)(=O)=O
Show InChI InChI=1S/C16H32O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-21(17,18)19/h9-10H,2-8,11-16H2,1H3,(H,17,18,19)/b10-9-
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1.40E+5n/an/an/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Binding affinity to allosteric site of soybean LO1


Bioorg Med Chem 17: 6534-9 (2009)


Article DOI: 10.1016/j.bmc.2009.08.005
BindingDB Entry DOI: 10.7270/Q2SQ90GP
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase receptor Ret


(Homo sapiens (Human))
BDBM50339608
PNG
(3-(1-Amino-1-methylethyl)-N-{(2R)-7-[(7-oxo-5,6,7,...)
Show SMILES CC(C)(N)c1cc(cc(c1)C(F)(F)F)C(=O)N[C@@H]1CCc2ccc(Oc3ccnc4NC(=O)CCc34)cc2C1 |r|
Show InChI InChI=1S/C29H29F3N4O3/c1-28(2,33)19-11-18(12-20(15-19)29(30,31)32)27(38)35-21-5-3-16-4-6-22(14-17(16)13-21)39-24-9-10-34-26-23(24)7-8-25(37)36-26/h4,6,9-12,14-15,21H,3,5,7-8,13,33H2,1-2H3,(H,35,38)(H,34,36,37)/t21-/m1/s1
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n/an/a 0.800n/an/an/an/an/an/a



Millennium Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of RET


J Med Chem 54: 1836-46 (2011)


Article DOI: 10.1021/jm101479y
BindingDB Entry DOI: 10.7270/Q2DB824F
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM50339609
PNG
(3-[(Dimethylamino)methyl]-N-{(2R)-7-[(7-oxo-5,6,7,...)
Show SMILES CN(C)Cc1cc(cc(c1)C(F)(F)F)C(=O)N[C@@H]1CCc2ccc(Oc3ccnc4NC(=O)CCc34)cc2C1 |r|
Show InChI InChI=1S/C29H29F3N4O3/c1-36(2)16-17-11-20(13-21(12-17)29(30,31)32)28(38)34-22-5-3-18-4-6-23(15-19(18)14-22)39-25-9-10-33-27-24(25)7-8-26(37)35-27/h4,6,9-13,15,22H,3,5,7-8,14,16H2,1-2H3,(H,34,38)(H,33,35,37)/t22-/m1/s1
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n/an/a 1.20n/an/an/an/an/an/a



Millennium Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Abl1


J Med Chem 54: 1836-46 (2011)


Article DOI: 10.1021/jm101479y
BindingDB Entry DOI: 10.7270/Q2DB824F
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase receptor Ret


(Homo sapiens (Human))
BDBM50339609
PNG
(3-[(Dimethylamino)methyl]-N-{(2R)-7-[(7-oxo-5,6,7,...)
Show SMILES CN(C)Cc1cc(cc(c1)C(F)(F)F)C(=O)N[C@@H]1CCc2ccc(Oc3ccnc4NC(=O)CCc34)cc2C1 |r|
Show InChI InChI=1S/C29H29F3N4O3/c1-36(2)16-17-11-20(13-21(12-17)29(30,31)32)28(38)34-22-5-3-18-4-6-23(15-19(18)14-22)39-25-9-10-33-27-24(25)7-8-26(37)35-27/h4,6,9-13,15,22H,3,5,7-8,14,16H2,1-2H3,(H,34,38)(H,33,35,37)/t22-/m1/s1
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n/an/a 1.60n/an/an/an/an/an/a



Millennium Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of RET


J Med Chem 54: 1836-46 (2011)


Article DOI: 10.1021/jm101479y
BindingDB Entry DOI: 10.7270/Q2DB824F
More data for this
Ligand-Target Pair
RAF proto-oncogene serine/threonine-protein kinase


(Homo sapiens (Human))
BDBM50339609
PNG
(3-[(Dimethylamino)methyl]-N-{(2R)-7-[(7-oxo-5,6,7,...)
Show SMILES CN(C)Cc1cc(cc(c1)C(F)(F)F)C(=O)N[C@@H]1CCc2ccc(Oc3ccnc4NC(=O)CCc34)cc2C1 |r|
Show InChI InChI=1S/C29H29F3N4O3/c1-36(2)16-17-11-20(13-21(12-17)29(30,31)32)28(38)34-22-5-3-18-4-6-23(15-19(18)14-22)39-25-9-10-33-27-24(25)7-8-26(37)35-27/h4,6,9-13,15,22H,3,5,7-8,14,16H2,1-2H3,(H,34,38)(H,33,35,37)/t22-/m1/s1
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n/an/a 2.20n/an/an/an/an/an/a



Millennium Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of C-Raf


J Med Chem 54: 1836-46 (2011)


Article DOI: 10.1021/jm101479y
BindingDB Entry DOI: 10.7270/Q2DB824F
More data for this
Ligand-Target Pair
RAF proto-oncogene serine/threonine-protein kinase


(Homo sapiens (Human))
BDBM50339608
PNG
(3-(1-Amino-1-methylethyl)-N-{(2R)-7-[(7-oxo-5,6,7,...)
Show SMILES CC(C)(N)c1cc(cc(c1)C(F)(F)F)C(=O)N[C@@H]1CCc2ccc(Oc3ccnc4NC(=O)CCc34)cc2C1 |r|
Show InChI InChI=1S/C29H29F3N4O3/c1-28(2,33)19-11-18(12-20(15-19)29(30,31)32)27(38)35-21-5-3-16-4-6-22(14-17(16)13-21)39-24-9-10-34-26-23(24)7-8-25(37)36-26/h4,6,9-12,14-15,21H,3,5,7-8,13,33H2,1-2H3,(H,35,38)(H,34,36,37)/t21-/m1/s1
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n/an/a 2.5n/an/an/an/an/an/a



Millennium Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of C-Raf


J Med Chem 54: 1836-46 (2011)


Article DOI: 10.1021/jm101479y
BindingDB Entry DOI: 10.7270/Q2DB824F
More data for this
Ligand-Target Pair
Discoidin domain-containing receptor 2


(Homo sapiens (Human))
BDBM50339609
PNG
(3-[(Dimethylamino)methyl]-N-{(2R)-7-[(7-oxo-5,6,7,...)
Show SMILES CN(C)Cc1cc(cc(c1)C(F)(F)F)C(=O)N[C@@H]1CCc2ccc(Oc3ccnc4NC(=O)CCc34)cc2C1 |r|
Show InChI InChI=1S/C29H29F3N4O3/c1-36(2)16-17-11-20(13-21(12-17)29(30,31)32)28(38)34-22-5-3-18-4-6-23(15-19(18)14-22)39-25-9-10-33-27-24(25)7-8-26(37)35-27/h4,6,9-13,15,22H,3,5,7-8,14,16H2,1-2H3,(H,34,38)(H,33,35,37)/t22-/m1/s1
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n/an/a 2.60n/an/an/an/an/an/a



Millennium Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of DDR2


J Med Chem 54: 1836-46 (2011)


Article DOI: 10.1021/jm101479y
BindingDB Entry DOI: 10.7270/Q2DB824F
More data for this
Ligand-Target Pair
RAF proto-oncogene serine/threonine-protein kinase


(Homo sapiens (Human))
BDBM50339615
PNG
((2S)-7-({2-[(Cyclopropylcarbonyl)amino]pyridin-4-y...)
Show SMILES CN(C)Cc1cc(NC(=O)[C@H]2CCc3ccc(Oc4ccnc(NC(=O)C5CC5)c4)cc3C2)cc(c1)C(F)(F)F |r|
Show InChI InChI=1S/C30H31F3N4O3/c1-37(2)17-18-11-23(30(31,32)33)15-24(12-18)35-29(39)21-6-3-19-7-8-25(14-22(19)13-21)40-26-9-10-34-27(16-26)36-28(38)20-4-5-20/h7-12,14-16,20-21H,3-6,13,17H2,1-2H3,(H,35,39)(H,34,36,38)/t21-/m0/s1
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n/an/a 3.30n/an/an/an/an/an/a



Millennium Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of C-Raf assessed as reduction in [33P]ATP incorporation into biotinylated substrate peptide after 3 hrs by flash plate assay


J Med Chem 54: 1836-46 (2011)


Article DOI: 10.1021/jm101479y
BindingDB Entry DOI: 10.7270/Q2DB824F
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM22449
PNG
(CHEMBL356769 | N-(4-{(2R,4R,6S)-4-{[(4,5-diphenyl-...)
Show SMILES OCc1ccc(cc1)[C@@H]1C[C@H](CSc2nc(c(o2)-c2ccccc2)-c2ccccc2)O[C@@H](O1)c1ccc(NC(=O)CCCCCCC(=O)NO)cc1 |r|
Show InChI InChI=1S/C41H43N3O7S/c45-26-28-17-19-29(20-18-28)35-25-34(27-52-41-43-38(30-11-5-3-6-12-30)39(51-41)31-13-7-4-8-14-31)49-40(50-35)32-21-23-33(24-22-32)42-36(46)15-9-1-2-10-16-37(47)44-48/h3-8,11-14,17-24,34-35,40,45,48H,1-2,9-10,15-16,25-27H2,(H,42,46)(H,44,47)/t34-,35+,40+/m1/s1
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n/an/a 4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of recombinant N-GST-tagged HDAC6 (unknown origin) assessed as reduction in deacetylation of Ac-Arg-Gly-Lys(Ac)-AMC substrate by fluoresce...


Bioorg Med Chem Lett 24: 5450-4 (2015)


Article DOI: 10.1016/j.bmcl.2014.10.022
BindingDB Entry DOI: 10.7270/Q2B859QH
More data for this
Ligand-Target Pair
RAF serine/threonine protein kinase


(Homo sapiens (Human))
BDBM50339608
PNG
(3-(1-Amino-1-methylethyl)-N-{(2R)-7-[(7-oxo-5,6,7,...)
Show SMILES CC(C)(N)c1cc(cc(c1)C(F)(F)F)C(=O)N[C@@H]1CCc2ccc(Oc3ccnc4NC(=O)CCc34)cc2C1 |r|
Show InChI InChI=1S/C29H29F3N4O3/c1-28(2,33)19-11-18(12-20(15-19)29(30,31)32)27(38)35-21-5-3-16-4-6-22(14-17(16)13-21)39-24-9-10-34-26-23(24)7-8-25(37)36-26/h4,6,9-12,14-15,21H,3,5,7-8,13,33H2,1-2H3,(H,35,38)(H,34,36,37)/t21-/m1/s1
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n/an/a 4.20n/an/an/an/an/an/a



Millennium Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of wild-type B-Raf


J Med Chem 54: 1836-46 (2011)


Article DOI: 10.1021/jm101479y
BindingDB Entry DOI: 10.7270/Q2DB824F
More data for this
Ligand-Target Pair
RAF proto-oncogene serine/threonine-protein kinase


(Homo sapiens (Human))
BDBM50339613
PNG
((2S)-N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]...)
Show SMILES NCc1cc(NC(=O)[C@H]2CCc3ccc(Oc4ccnc(NC(=O)C5CC5)c4)cc3C2)cc(c1)C(F)(F)F |r|
Show InChI InChI=1S/C28H27F3N4O3/c29-28(30,31)21-9-16(15-32)10-22(13-21)34-27(37)19-4-1-17-5-6-23(12-20(17)11-19)38-24-7-8-33-25(14-24)35-26(36)18-2-3-18/h5-10,12-14,18-19H,1-4,11,15,32H2,(H,34,37)(H,33,35,36)/t19-/m0/s1
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n/an/a 4.5n/an/an/an/an/an/a



Millennium Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of C-Raf assessed as reduction in [33P]ATP incorporation into biotinylated substrate peptide after 3 hrs by flash plate assay


J Med Chem 54: 1836-46 (2011)


Article DOI: 10.1021/jm101479y
BindingDB Entry DOI: 10.7270/Q2DB824F
More data for this
Ligand-Target Pair
RAF proto-oncogene serine/threonine-protein kinase


(Homo sapiens (Human))
BDBM50339616
PNG
(7-({2-[(Cyclopropylcarbonyl)amino]pyridin-4-yl}oxy...)
Show SMILES CC(C)NCc1cc(NC(=O)C2CCc3ccc(Oc4ccnc(NC(=O)C5CC5)c4)cc3C2)cc(c1)C(F)(F)F
Show InChI InChI=1S/C31H33F3N4O3/c1-18(2)36-17-19-11-24(31(32,33)34)15-25(12-19)37-30(40)22-6-3-20-7-8-26(14-23(20)13-22)41-27-9-10-35-28(16-27)38-29(39)21-4-5-21/h7-12,14-16,18,21-22,36H,3-6,13,17H2,1-2H3,(H,37,40)(H,35,38,39)
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n/an/a 4.60n/an/an/an/an/an/a



Millennium Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of C-Raf assessed as reduction in [33P]ATP incorporation into biotinylated substrate peptide after 3 hrs by flash plate assay


J Med Chem 54: 1836-46 (2011)


Article DOI: 10.1021/jm101479y
BindingDB Entry DOI: 10.7270/Q2DB824F
More data for this
Ligand-Target Pair
RAF serine/threonine protein kinase


(Homo sapiens (Human))
BDBM50339609
PNG
(3-[(Dimethylamino)methyl]-N-{(2R)-7-[(7-oxo-5,6,7,...)
Show SMILES CN(C)Cc1cc(cc(c1)C(F)(F)F)C(=O)N[C@@H]1CCc2ccc(Oc3ccnc4NC(=O)CCc34)cc2C1 |r|
Show InChI InChI=1S/C29H29F3N4O3/c1-36(2)16-17-11-20(13-21(12-17)29(30,31)32)28(38)34-22-5-3-18-4-6-23(15-19(18)14-22)39-25-9-10-33-27-24(25)7-8-26(37)35-27/h4,6,9-13,15,22H,3,5,7-8,14,16H2,1-2H3,(H,34,38)(H,33,35,37)/t22-/m1/s1
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n/an/a 4.70n/an/an/an/an/an/a



Millennium Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of wild-type B-Raf


J Med Chem 54: 1836-46 (2011)


Article DOI: 10.1021/jm101479y
BindingDB Entry DOI: 10.7270/Q2DB824F
More data for this
Ligand-Target Pair
RAF proto-oncogene serine/threonine-protein kinase


(Homo sapiens (Human))
BDBM50339611
PNG
((2S)-7-{[2-(acetylamino)pyridin-4-yl]oxy}-N-[3-(am...)
Show SMILES CC(=O)Nc1cc(Oc2ccc3CC[C@@H](Cc3c2)C(=O)Nc2cc(CN)cc(c2)C(F)(F)F)ccn1 |r|
Show InChI InChI=1S/C26H25F3N4O3/c1-15(34)32-24-13-23(6-7-31-24)36-22-5-4-17-2-3-18(10-19(17)11-22)25(35)33-21-9-16(14-30)8-20(12-21)26(27,28)29/h4-9,11-13,18H,2-3,10,14,30H2,1H3,(H,33,35)(H,31,32,34)/t18-/m0/s1
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n/an/a 6n/an/an/an/an/an/a



Millennium Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of C-Raf assessed as reduction in [33P]ATP incorporation into biotinylated substrate peptide after 3 hrs by flash plate assay


J Med Chem 54: 1836-46 (2011)


Article DOI: 10.1021/jm101479y
BindingDB Entry DOI: 10.7270/Q2DB824F
More data for this
Ligand-Target Pair
RAF proto-oncogene serine/threonine-protein kinase


(Homo sapiens (Human))
BDBM50339614
PNG
((2R)-N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]...)
Show SMILES NCc1cc(NC(=O)[C@@H]2CCc3ccc(Oc4ccnc(NC(=O)C5CC5)c4)cc3C2)cc(c1)C(F)(F)F |r|
Show InChI InChI=1S/C28H27F3N4O3/c29-28(30,31)21-9-16(15-32)10-22(13-21)34-27(37)19-4-1-17-5-6-23(12-20(17)11-19)38-24-7-8-33-25(14-24)35-26(36)18-2-3-18/h5-10,12-14,18-19H,1-4,11,15,32H2,(H,34,37)(H,33,35,36)/t19-/m1/s1
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n/an/a 6n/an/an/an/an/an/a



Millennium Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of C-Raf assessed as reduction in [33P]ATP incorporation into biotinylated substrate peptide after 3 hrs by flash plate assay


J Med Chem 54: 1836-46 (2011)


Article DOI: 10.1021/jm101479y
BindingDB Entry DOI: 10.7270/Q2DB824F
More data for this
Ligand-Target Pair
RAF proto-oncogene serine/threonine-protein kinase


(Homo sapiens (Human))
BDBM16673
PNG
(4-[4-({[4-chloro-3-(trifluoromethyl)phenyl]carbamo...)
Show SMILES CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(c3)C(F)(F)F)cc2)ccn1
Show InChI InChI=1S/C21H16ClF3N4O3/c1-26-19(30)18-11-15(8-9-27-18)32-14-5-2-12(3-6-14)28-20(31)29-13-4-7-17(22)16(10-13)21(23,24)25/h2-11H,1H3,(H,26,30)(H2,28,29,31)
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n/an/a 6n/an/an/an/an/an/a



Millennium Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of C-Raf


J Med Chem 54: 1836-46 (2011)


Article DOI: 10.1021/jm101479y
BindingDB Entry DOI: 10.7270/Q2DB824F
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2 and tyrosine-protein kinase TIE-2 (KDR and TIE2)


(Homo sapiens (Human))
BDBM50339608
PNG
(3-(1-Amino-1-methylethyl)-N-{(2R)-7-[(7-oxo-5,6,7,...)
Show SMILES CC(C)(N)c1cc(cc(c1)C(F)(F)F)C(=O)N[C@@H]1CCc2ccc(Oc3ccnc4NC(=O)CCc34)cc2C1 |r|
Show InChI InChI=1S/C29H29F3N4O3/c1-28(2,33)19-11-18(12-20(15-19)29(30,31)32)27(38)35-21-5-3-16-4-6-22(14-17(16)13-21)39-24-9-10-34-26-23(24)7-8-25(37)36-26/h4,6,9-12,14-15,21H,3,5,7-8,13,33H2,1-2H3,(H,35,38)(H,34,36,37)/t21-/m1/s1
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n/an/a 6.20n/an/an/an/an/an/a



Millennium Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of KDR


J Med Chem 54: 1836-46 (2011)


Article DOI: 10.1021/jm101479y
BindingDB Entry DOI: 10.7270/Q2DB824F
More data for this
Ligand-Target Pair
RAF proto-oncogene serine/threonine-protein kinase


(Homo sapiens (Human))
BDBM50339612
PNG
(CHEMBL1688868 | N-[3-(Aminomethyl)-5-(trifluoromet...)
Show SMILES NCc1cc(NC(=O)C2CCc3ccc(Oc4ccnc(NC(=O)C5CC5)c4)cc3C2)cc(c1)C(F)(F)F
Show InChI InChI=1S/C28H27F3N4O3/c29-28(30,31)21-9-16(15-32)10-22(13-21)34-27(37)19-4-1-17-5-6-23(12-20(17)11-19)38-24-7-8-33-25(14-24)35-26(36)18-2-3-18/h5-10,12-14,18-19H,1-4,11,15,32H2,(H,34,37)(H,33,35,36)
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n/an/a 6.20n/an/an/an/an/an/a



Millennium Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of C-Raf assessed as reduction in [33P]ATP incorporation into biotinylated substrate peptide after 3 hrs by flash plate assay


J Med Chem 54: 1836-46 (2011)


Article DOI: 10.1021/jm101479y
BindingDB Entry DOI: 10.7270/Q2DB824F
More data for this
Ligand-Target Pair
Discoidin domain-containing receptor 2


(Homo sapiens (Human))
BDBM50339608
PNG
(3-(1-Amino-1-methylethyl)-N-{(2R)-7-[(7-oxo-5,6,7,...)
Show SMILES CC(C)(N)c1cc(cc(c1)C(F)(F)F)C(=O)N[C@@H]1CCc2ccc(Oc3ccnc4NC(=O)CCc34)cc2C1 |r|
Show InChI InChI=1S/C29H29F3N4O3/c1-28(2,33)19-11-18(12-20(15-19)29(30,31)32)27(38)35-21-5-3-16-4-6-22(14-17(16)13-21)39-24-9-10-34-26-23(24)7-8-25(37)36-26/h4,6,9-12,14-15,21H,3,5,7-8,13,33H2,1-2H3,(H,35,38)(H,34,36,37)/t21-/m1/s1
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n/an/a 7n/an/an/an/an/an/a



Millennium Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of DDR2


J Med Chem 54: 1836-46 (2011)


Article DOI: 10.1021/jm101479y
BindingDB Entry DOI: 10.7270/Q2DB824F
More data for this
Ligand-Target Pair
RAF proto-oncogene serine/threonine-protein kinase


(Homo sapiens (Human))
BDBM50339623
PNG
(4-[3-(3-{[4-Chloro-3-(trifluoromethyl)phenyl]amino...)
Show SMILES CNC(=O)c1cc(Oc2cccc(CCC(=O)Nc3ccc(Cl)c(c3)C(F)(F)F)c2)ccn1
Show InChI InChI=1S/C23H19ClF3N3O3/c1-28-22(32)20-13-17(9-10-29-20)33-16-4-2-3-14(11-16)5-8-21(31)30-15-6-7-19(24)18(12-15)23(25,26)27/h2-4,6-7,9-13H,5,8H2,1H3,(H,28,32)(H,30,31)
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n/an/a 9n/an/an/an/an/an/a



Millennium Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of C-Raf assessed as reduction in [33P]ATP incorporation into biotinylated substrate peptide after 3 hrs by flash plate assay


J Med Chem 54: 1836-46 (2011)


Article DOI: 10.1021/jm101479y
BindingDB Entry DOI: 10.7270/Q2DB824F
More data for this
Ligand-Target Pair
RAF proto-oncogene serine/threonine-protein kinase


(Homo sapiens (Human))
BDBM50339622
PNG
(4-[4-(3-{[4-Chloro-3-(trifluoromethyl)phenyl]amino...)
Show SMILES CNC(=O)c1cc(Oc2ccc(CCC(=O)Nc3ccc(Cl)c(c3)C(F)(F)F)cc2)ccn1
Show InChI InChI=1S/C23H19ClF3N3O3/c1-28-22(32)20-13-17(10-11-29-20)33-16-6-2-14(3-7-16)4-9-21(31)30-15-5-8-19(24)18(12-15)23(25,26)27/h2-3,5-8,10-13H,4,9H2,1H3,(H,28,32)(H,30,31)
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n/an/a 10n/an/an/an/an/an/a



Millennium Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of C-Raf assessed as reduction in [33P]ATP incorporation into biotinylated substrate peptide after 3 hrs by flash plate assay


J Med Chem 54: 1836-46 (2011)


Article DOI: 10.1021/jm101479y
BindingDB Entry DOI: 10.7270/Q2DB824F
More data for this
Ligand-Target Pair
Ephrin receptor


(Homo sapiens (Human))
BDBM50339608
PNG
(3-(1-Amino-1-methylethyl)-N-{(2R)-7-[(7-oxo-5,6,7,...)
Show SMILES CC(C)(N)c1cc(cc(c1)C(F)(F)F)C(=O)N[C@@H]1CCc2ccc(Oc3ccnc4NC(=O)CCc34)cc2C1 |r|
Show InChI InChI=1S/C29H29F3N4O3/c1-28(2,33)19-11-18(12-20(15-19)29(30,31)32)27(38)35-21-5-3-16-4-6-22(14-17(16)13-21)39-24-9-10-34-26-23(24)7-8-25(37)36-26/h4,6,9-12,14-15,21H,3,5,7-8,13,33H2,1-2H3,(H,35,38)(H,34,36,37)/t21-/m1/s1
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n/an/a 11n/an/an/an/an/an/a



Millennium Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of EPHA2


J Med Chem 54: 1836-46 (2011)


Article DOI: 10.1021/jm101479y
BindingDB Entry DOI: 10.7270/Q2DB824F
More data for this
Ligand-Target Pair
RAF proto-oncogene serine/threonine-protein kinase


(Homo sapiens (Human))
BDBM50339610
PNG
(4-{[7-({[3-(Aminomethyl)-5-(trifluoromethyl)phenyl...)
Show SMILES CNC(=O)c1cc(Oc2ccc3CCC(Cc3c2)C(=O)Nc2cc(CN)cc(c2)C(F)(F)F)ccn1
Show InChI InChI=1S/C26H25F3N4O3/c1-31-25(35)23-13-22(6-7-32-23)36-21-5-4-16-2-3-17(10-18(16)11-21)24(34)33-20-9-15(14-30)8-19(12-20)26(27,28)29/h4-9,11-13,17H,2-3,10,14,30H2,1H3,(H,31,35)(H,33,34)
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n/an/a 11n/an/an/an/an/an/a



Millennium Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of C-Raf assessed as reduction in [33P]ATP incorporation into biotinylated substrate peptide after 3 hrs by flash plate assay


J Med Chem 54: 1836-46 (2011)


Article DOI: 10.1021/jm101479y
BindingDB Entry DOI: 10.7270/Q2DB824F
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50380399
PNG
(CHEMBL2018302 | Tubastatin A | US8748451, 6 | US92...)
Show SMILES CN1CCc2c(C1)c1ccccc1n2Cc1ccc(cc1)C(=O)NO
Show InChI InChI=1S/C20H21N3O2/c1-22-11-10-19-17(13-22)16-4-2-3-5-18(16)23(19)12-14-6-8-15(9-7-14)20(24)21-25/h2-9,25H,10-13H2,1H3,(H,21,24)
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n/an/a 15n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of recombinant N-GST-tagged HDAC6 (unknown origin) assessed as reduction in deacetylation of Ac-Arg-Gly-Lys(Ac)-AMC substrate by fluoresce...


Bioorg Med Chem Lett 24: 5450-4 (2015)


Article DOI: 10.1016/j.bmcl.2014.10.022
BindingDB Entry DOI: 10.7270/Q2B859QH
More data for this
Ligand-Target Pair
RAF proto-oncogene serine/threonine-protein kinase


(Homo sapiens (Human))
BDBM50339625
PNG
(4-{[7-({[4-(Aminomethyl)-3-(trifluoromethyl)phenyl...)
Show SMILES CNC(=O)c1cc(Oc2ccc3CCC(Cc3c2)C(=O)Nc2ccc(CN)c(c2)C(F)(F)F)ccn1
Show InChI InChI=1S/C26H25F3N4O3/c1-31-25(35)23-13-21(8-9-32-23)36-20-7-5-15-2-3-16(10-18(15)11-20)24(34)33-19-6-4-17(14-30)22(12-19)26(27,28)29/h4-9,11-13,16H,2-3,10,14,30H2,1H3,(H,31,35)(H,33,34)
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n/an/a 16n/an/an/an/an/an/a



Millennium Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of C-Raf assessed as reduction in [33P]ATP incorporation into biotinylated substrate peptide after 3 hrs by flash plate assay


J Med Chem 54: 1836-46 (2011)


Article DOI: 10.1021/jm101479y
BindingDB Entry DOI: 10.7270/Q2DB824F
More data for this
Ligand-Target Pair
RAF serine/threonine protein kinase


(Homo sapiens (Human))
BDBM50343948
PNG
((5-(2-hydroxyphenyl)-3-(pyridin-3-yl)-4,5-dihydro-...)
Show SMILES Oc1ccccc1C1CC(=NN1C(=O)c1ccc(s1)-c1ccccn1)c1cccnc1 |c:10|
Show InChI InChI=1S/C24H18N4O2S/c29-21-9-2-1-7-17(21)20-14-19(16-6-5-12-25-15-16)27-28(20)24(30)23-11-10-22(31-23)18-8-3-4-13-26-18/h1-13,15,20,29H,14H2
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n/an/a 17n/an/an/an/an/an/a



Millennium Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of B-Raf


Bioorg Med Chem Lett 20: 4800-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.113
BindingDB Entry DOI: 10.7270/Q2MP53M9
More data for this
Ligand-Target Pair
Ephrin receptor


(Homo sapiens (Human))
BDBM50339609
PNG
(3-[(Dimethylamino)methyl]-N-{(2R)-7-[(7-oxo-5,6,7,...)
Show SMILES CN(C)Cc1cc(cc(c1)C(F)(F)F)C(=O)N[C@@H]1CCc2ccc(Oc3ccnc4NC(=O)CCc34)cc2C1 |r|
Show InChI InChI=1S/C29H29F3N4O3/c1-36(2)16-17-11-20(13-21(12-17)29(30,31)32)28(38)34-22-5-3-18-4-6-23(15-19(18)14-22)39-25-9-10-33-27-24(25)7-8-26(37)35-27/h4,6,9-13,15,22H,3,5,7-8,14,16H2,1-2H3,(H,34,38)(H,33,35,37)/t22-/m1/s1
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n/an/a 18n/an/an/an/an/an/a



Millennium Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of EPHA2


J Med Chem 54: 1836-46 (2011)


Article DOI: 10.1021/jm101479y
BindingDB Entry DOI: 10.7270/Q2DB824F
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50440912
PNG
(CHEMBL2431862)
Show SMILES Cn1cccc1C(=O)NCc1ccc(cc1)C(=O)NO
Show InChI InChI=1S/C14H15N3O3/c1-17-8-2-3-12(17)14(19)15-9-10-4-6-11(7-5-10)13(18)16-20/h2-8,20H,9H2,1H3,(H,15,19)(H,16,18)
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n/an/a 19n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of recombinant N-GST-tagged HDAC6 (unknown origin) assessed as reduction in deacetylation of Ac-Arg-Gly-Lys(Ac)-AMC substrate by fluoresce...


Bioorg Med Chem Lett 24: 5450-4 (2015)


Article DOI: 10.1016/j.bmcl.2014.10.022
BindingDB Entry DOI: 10.7270/Q2B859QH
More data for this
Ligand-Target Pair
RAF proto-oncogene serine/threonine-protein kinase


(Homo sapiens (Human))
BDBM50343948
PNG
((5-(2-hydroxyphenyl)-3-(pyridin-3-yl)-4,5-dihydro-...)
Show SMILES Oc1ccccc1C1CC(=NN1C(=O)c1ccc(s1)-c1ccccn1)c1cccnc1 |c:10|
Show InChI InChI=1S/C24H18N4O2S/c29-21-9-2-1-7-17(21)20-14-19(16-6-5-12-25-15-16)27-28(20)24(30)23-11-10-22(31-23)18-8-3-4-13-26-18/h1-13,15,20,29H,14H2
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n/an/a 27n/an/an/an/an/an/a



Millennium Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of C-Raf


Bioorg Med Chem Lett 20: 4800-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.113
BindingDB Entry DOI: 10.7270/Q2MP53M9
More data for this
Ligand-Target Pair
RAF proto-oncogene serine/threonine-protein kinase


(Homo sapiens (Human))
BDBM50339624
PNG
(CHEMBL1688864 | rac-4-{[7-({[4-Chloro-3-(trifluoro...)
Show SMILES CNC(=O)c1cc(Oc2ccc3CCC(Cc3c2)C(=O)Nc2ccc(Cl)c(c2)C(F)(F)F)ccn1
Show InChI InChI=1S/C25H21ClF3N3O3/c1-30-24(34)22-13-19(8-9-31-22)35-18-6-4-14-2-3-15(10-16(14)11-18)23(33)32-17-5-7-21(26)20(12-17)25(27,28)29/h4-9,11-13,15H,2-3,10H2,1H3,(H,30,34)(H,32,33)
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n/an/a 28n/an/an/an/an/an/a



Millennium Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of C-Raf assessed as reduction in [33P]ATP incorporation into biotinylated substrate peptide after 3 hrs by flash plate assay


J Med Chem 54: 1836-46 (2011)


Article DOI: 10.1021/jm101479y
BindingDB Entry DOI: 10.7270/Q2DB824F
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50036295
PNG
(CHEMBL3353062)
Show SMILES ONC(=O)c1cc2CN(CCn2c1)C(=O)c1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C21H19N3O3/c25-20(22-27)18-12-19-14-24(11-10-23(19)13-18)21(26)17-8-6-16(7-9-17)15-4-2-1-3-5-15/h1-9,12-13,27H,10-11,14H2,(H,22,25)
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n/an/a 32n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of recombinant N-GST-tagged HDAC6 (unknown origin) assessed as reduction in deacetylation of Ac-Arg-Gly-Lys(Ac)-AMC substrate by fluoresce...


Bioorg Med Chem Lett 24: 5450-4 (2015)


Article DOI: 10.1016/j.bmcl.2014.10.022
BindingDB Entry DOI: 10.7270/Q2B859QH
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50036285
PNG
(CHEMBL3353053)
Show SMILES Cn1cccc1C(=O)N1CCn2cc(cc2C1)C(=O)NO
Show InChI InChI=1S/C14H16N4O3/c1-16-4-2-3-12(16)14(20)18-6-5-17-8-10(13(19)15-21)7-11(17)9-18/h2-4,7-8,21H,5-6,9H2,1H3,(H,15,19)
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n/an/a 33n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of recombinant N-GST-tagged HDAC6 (unknown origin) assessed as reduction in deacetylation of Ac-Arg-Gly-Lys(Ac)-AMC substrate by fluoresce...


Bioorg Med Chem Lett 24: 5450-4 (2015)


Article DOI: 10.1016/j.bmcl.2014.10.022
BindingDB Entry DOI: 10.7270/Q2B859QH
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50036303
PNG
(CHEMBL3353054)
Show SMILES Cn1c(Cl)c(Cl)cc1C(=O)N1CCn2cc(cc2C1)C(=O)NO
Show InChI InChI=1S/C14H14Cl2N4O3/c1-18-11(5-10(15)12(18)16)14(22)20-3-2-19-6-8(13(21)17-23)4-9(19)7-20/h4-6,23H,2-3,7H2,1H3,(H,17,21)
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n/an/a 33n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of recombinant N-GST-tagged HDAC6 (unknown origin) assessed as reduction in deacetylation of Ac-Arg-Gly-Lys(Ac)-AMC substrate by fluoresce...


Bioorg Med Chem Lett 24: 5450-4 (2015)


Article DOI: 10.1016/j.bmcl.2014.10.022
BindingDB Entry DOI: 10.7270/Q2B859QH
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50440907
PNG
(CHEMBL2431901)
Show SMILES Cn1cccc1C(=O)N1CCc2cc(ccc2C1)C(=O)NO
Show InChI InChI=1S/C16H17N3O3/c1-18-7-2-3-14(18)16(21)19-8-6-11-9-12(15(20)17-22)4-5-13(11)10-19/h2-5,7,9,22H,6,8,10H2,1H3,(H,17,20)
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n/an/a 36n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of recombinant N-GST-tagged HDAC6 (unknown origin) assessed as reduction in deacetylation of Ac-Arg-Gly-Lys(Ac)-AMC substrate by fluoresce...


Bioorg Med Chem Lett 24: 5450-4 (2015)


Article DOI: 10.1016/j.bmcl.2014.10.022
BindingDB Entry DOI: 10.7270/Q2B859QH
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50036301
PNG
(CHEMBL3353056)
Show SMILES ONC(=O)c1cc2CN(CCn2c1)C(=O)c1cc2ccccc2s1
Show InChI InChI=1S/C17H15N3O3S/c21-16(18-23)12-7-13-10-20(6-5-19(13)9-12)17(22)15-8-11-3-1-2-4-14(11)24-15/h1-4,7-9,23H,5-6,10H2,(H,18,21)
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n/an/a 39n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of recombinant N-GST-tagged HDAC6 (unknown origin) assessed as reduction in deacetylation of Ac-Arg-Gly-Lys(Ac)-AMC substrate by fluoresce...


Bioorg Med Chem Lett 24: 5450-4 (2015)


Article DOI: 10.1016/j.bmcl.2014.10.022
BindingDB Entry DOI: 10.7270/Q2B859QH
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50339608
PNG
(3-(1-Amino-1-methylethyl)-N-{(2R)-7-[(7-oxo-5,6,7,...)
Show SMILES CC(C)(N)c1cc(cc(c1)C(F)(F)F)C(=O)N[C@@H]1CCc2ccc(Oc3ccnc4NC(=O)CCc34)cc2C1 |r|
Show InChI InChI=1S/C29H29F3N4O3/c1-28(2,33)19-11-18(12-20(15-19)29(30,31)32)27(38)35-21-5-3-16-4-6-22(14-17(16)13-21)39-24-9-10-34-26-23(24)7-8-25(37)36-26/h4,6,9-12,14-15,21H,3,5,7-8,13,33H2,1-2H3,(H,35,38)(H,34,36,37)/t21-/m1/s1
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n/an/a 42n/an/an/an/an/an/a



Millennium Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of p38alpha


J Med Chem 54: 1836-46 (2011)


Article DOI: 10.1021/jm101479y
BindingDB Entry DOI: 10.7270/Q2DB824F
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50036300
PNG
(CHEMBL3353057)
Show SMILES COc1ccc(cc1)C(=O)N1CCn2cc(cc2C1)C(=O)NO
Show InChI InChI=1S/C16H17N3O4/c1-23-14-4-2-11(3-5-14)16(21)19-7-6-18-9-12(15(20)17-22)8-13(18)10-19/h2-5,8-9,22H,6-7,10H2,1H3,(H,17,20)
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n/an/a 43n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of recombinant N-GST-tagged HDAC6 (unknown origin) assessed as reduction in deacetylation of Ac-Arg-Gly-Lys(Ac)-AMC substrate by fluoresce...


Bioorg Med Chem Lett 24: 5450-4 (2015)


Article DOI: 10.1016/j.bmcl.2014.10.022
BindingDB Entry DOI: 10.7270/Q2B859QH
More data for this
Ligand-Target Pair
RAF proto-oncogene serine/threonine-protein kinase


(Homo sapiens (Human))
BDBM50339621
PNG
(3-[(methylamino)methyl]-N-{(2R)-7-[(7-oxo-5,6,7,8-...)
Show SMILES CNCc1cc(cc(c1)C(F)(F)F)C(=O)N[C@@H]1CCc2ccc(Oc3ccnc4NC(=O)CCc34)cc2C1 |r|
Show InChI InChI=1S/C28H27F3N4O3/c1-32-15-16-10-19(12-20(11-16)28(29,30)31)27(37)34-21-4-2-17-3-5-22(14-18(17)13-21)38-24-8-9-33-26-23(24)6-7-25(36)35-26/h3,5,8-12,14,21,32H,2,4,6-7,13,15H2,1H3,(H,34,37)(H,33,35,36)/t21-/m1/s1
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n/an/a 45n/an/an/an/an/an/a



Millennium Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of raf kinase in human A375 cells assessed as decrease in MEK-mediated ERK phosphorylation after 3 hrs using 3,3',5,5'-tetramethylbenzidin...


J Med Chem 54: 1836-46 (2011)


Article DOI: 10.1021/jm101479y
BindingDB Entry DOI: 10.7270/Q2DB824F
More data for this
Ligand-Target Pair
RAF proto-oncogene serine/threonine-protein kinase


(Homo sapiens (Human))
BDBM50339609
PNG
(3-[(Dimethylamino)methyl]-N-{(2R)-7-[(7-oxo-5,6,7,...)
Show SMILES CN(C)Cc1cc(cc(c1)C(F)(F)F)C(=O)N[C@@H]1CCc2ccc(Oc3ccnc4NC(=O)CCc34)cc2C1 |r|
Show InChI InChI=1S/C29H29F3N4O3/c1-36(2)16-17-11-20(13-21(12-17)29(30,31)32)28(38)34-22-5-3-18-4-6-23(15-19(18)14-22)39-25-9-10-33-27-24(25)7-8-26(37)35-27/h4,6,9-13,15,22H,3,5,7-8,14,16H2,1-2H3,(H,34,38)(H,33,35,37)/t22-/m1/s1
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n/an/a 50n/an/an/an/an/an/a



Millennium Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of raf kinase in human A375 cells assessed as decrease in MEK-mediated ERK phosphorylation after 3 hrs using 3,3',5,5'-tetramethylbenzidin...


J Med Chem 54: 1836-46 (2011)


Article DOI: 10.1021/jm101479y
BindingDB Entry DOI: 10.7270/Q2DB824F
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2 and tyrosine-protein kinase TIE-2 (KDR and TIE2)


(Homo sapiens (Human))
BDBM50339609
PNG
(3-[(Dimethylamino)methyl]-N-{(2R)-7-[(7-oxo-5,6,7,...)
Show SMILES CN(C)Cc1cc(cc(c1)C(F)(F)F)C(=O)N[C@@H]1CCc2ccc(Oc3ccnc4NC(=O)CCc34)cc2C1 |r|
Show InChI InChI=1S/C29H29F3N4O3/c1-36(2)16-17-11-20(13-21(12-17)29(30,31)32)28(38)34-22-5-3-18-4-6-23(15-19(18)14-22)39-25-9-10-33-27-24(25)7-8-26(37)35-27/h4,6,9-13,15,22H,3,5,7-8,14,16H2,1-2H3,(H,34,38)(H,33,35,37)/t22-/m1/s1
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n/an/a 59n/an/an/an/an/an/a



Millennium Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of KDR


J Med Chem 54: 1836-46 (2011)


Article DOI: 10.1021/jm101479y
BindingDB Entry DOI: 10.7270/Q2DB824F
More data for this
Ligand-Target Pair
RAF proto-oncogene serine/threonine-protein kinase


(Homo sapiens (Human))
BDBM50339608
PNG
(3-(1-Amino-1-methylethyl)-N-{(2R)-7-[(7-oxo-5,6,7,...)
Show SMILES CC(C)(N)c1cc(cc(c1)C(F)(F)F)C(=O)N[C@@H]1CCc2ccc(Oc3ccnc4NC(=O)CCc34)cc2C1 |r|
Show InChI InChI=1S/C29H29F3N4O3/c1-28(2,33)19-11-18(12-20(15-19)29(30,31)32)27(38)35-21-5-3-16-4-6-22(14-17(16)13-21)39-24-9-10-34-26-23(24)7-8-25(37)36-26/h4,6,9-12,14-15,21H,3,5,7-8,13,33H2,1-2H3,(H,35,38)(H,34,36,37)/t21-/m1/s1
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n/an/a 60n/an/an/an/an/an/a



Millennium Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of raf kinase in human A375 cells assessed as decrease in MEK-mediated ERK phosphorylation after 3 hrs using 3,3',5,5'-tetramethylbenzidin...


J Med Chem 54: 1836-46 (2011)


Article DOI: 10.1021/jm101479y
BindingDB Entry DOI: 10.7270/Q2DB824F
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50036304
PNG
(CHEMBL3353067)
Show SMILES ONC(=O)c1cn2CCN(Cc2n1)C(=O)c1cc2ccccc2s1
Show InChI InChI=1S/C16H14N4O3S/c21-15(18-23)11-8-19-5-6-20(9-14(19)17-11)16(22)13-7-10-3-1-2-4-12(10)24-13/h1-4,7-8,23H,5-6,9H2,(H,18,21)
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n/an/a 64n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of recombinant N-GST-tagged HDAC6 (unknown origin) assessed as reduction in deacetylation of Ac-Arg-Gly-Lys(Ac)-AMC substrate by fluoresce...


Bioorg Med Chem Lett 24: 5450-4 (2015)


Article DOI: 10.1016/j.bmcl.2014.10.022
BindingDB Entry DOI: 10.7270/Q2B859QH
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50036285
PNG
(CHEMBL3353053)
Show SMILES Cn1cccc1C(=O)N1CCn2cc(cc2C1)C(=O)NO
Show InChI InChI=1S/C14H16N4O3/c1-16-4-2-3-12(16)14(20)18-6-5-17-8-10(13(19)15-21)7-11(17)9-18/h2-4,7-8,21H,5-6,9H2,1H3,(H,15,19)
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n/an/a 69n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of HDAC6 in human HeLa cells assessed as reduction in K40 hyperacetylation of alpha-tubulin incubated for 6 hrs by immunofluorescence assa...


Bioorg Med Chem Lett 24: 5450-4 (2015)


Article DOI: 10.1016/j.bmcl.2014.10.022
BindingDB Entry DOI: 10.7270/Q2B859QH
More data for this
Ligand-Target Pair
RAF proto-oncogene serine/threonine-protein kinase


(Homo sapiens (Human))
BDBM50339619
PNG
(CHEMBL1688874 | N-[(2R)-7-({2-[(cyclopropylcarbony...)
Show SMILES CN(C)Cc1cc(cc(c1)C(F)(F)F)C(=O)N[C@@H]1CCc2ccc(Oc3ccnc(NC(=O)C4CC4)c3)cc2C1 |r|
Show InChI InChI=1S/C30H31F3N4O3/c1-37(2)17-18-11-22(13-23(12-18)30(31,32)33)29(39)35-24-7-5-19-6-8-25(15-21(19)14-24)40-26-9-10-34-27(16-26)36-28(38)20-3-4-20/h6,8-13,15-16,20,24H,3-5,7,14,17H2,1-2H3,(H,35,39)(H,34,36,38)/t24-/m1/s1
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n/an/a 70n/an/an/an/an/an/a



Millennium Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of raf kinase in human A375 cells assessed as decrease in MEK-mediated ERK phosphorylation after 3 hrs using 3,3',5,5'-tetramethylbenzidin...


J Med Chem 54: 1836-46 (2011)


Article DOI: 10.1021/jm101479y
BindingDB Entry DOI: 10.7270/Q2DB824F
More data for this
Ligand-Target Pair
Histone Deacetylase 10 (HDAC10)


(Homo sapiens (Human))
BDBM19149
PNG
(CHEMBL98 | N-hydroxy-N'-phenyloctanediamide | SAHA...)
Show SMILES ONC(=O)CCCCCCC(=O)Nc1ccccc1
Show InChI InChI=1S/C14H20N2O3/c17-13(15-12-8-4-3-5-9-12)10-6-1-2-7-11-14(18)16-19/h3-5,8-9,19H,1-2,6-7,10-11H2,(H,15,17)(H,16,18)
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n/an/a 72n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of N-terminal GST-tagged human HDAC10 (1 to 481 residues) using Arg-His-Lys-Lys(Ac) substrate incubated for 2 hrs by fluorescence assay


Bioorg Med Chem Lett 24: 5450-4 (2015)


Article DOI: 10.1016/j.bmcl.2014.10.022
BindingDB Entry DOI: 10.7270/Q2B859QH
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50036291
PNG
(CHEMBL3353065)
Show SMILES Cn1c(cc2ccccc12)C(=O)N1CCn2nc(cc2C1)C(=O)NO
Show InChI InChI=1S/C17H17N5O3/c1-20-14-5-3-2-4-11(14)8-15(20)17(24)21-6-7-22-12(10-21)9-13(18-22)16(23)19-25/h2-5,8-9,25H,6-7,10H2,1H3,(H,19,23)
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n/an/a 76n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of recombinant N-GST-tagged HDAC6 (unknown origin) assessed as reduction in deacetylation of Ac-Arg-Gly-Lys(Ac)-AMC substrate by fluoresce...


Bioorg Med Chem Lett 24: 5450-4 (2015)


Article DOI: 10.1016/j.bmcl.2014.10.022
BindingDB Entry DOI: 10.7270/Q2B859QH
More data for this
Ligand-Target Pair
RAF proto-oncogene serine/threonine-protein kinase


(Homo sapiens (Human))
BDBM50339618
PNG
((2S)-N-[3-(2-aminopropan-2-yl)-5-(trifluoromethyl)...)
Show SMILES CC(C)(N)c1cc(NC(=O)[C@H]2CCc3ccc(Oc4ccnc5NC(=O)CCc45)cc3C2)cc(c1)C(F)(F)F |r|
Show InChI InChI=1S/C29H29F3N4O3/c1-28(2,33)19-13-20(29(30,31)32)15-21(14-19)35-27(38)17-4-3-16-5-6-22(12-18(16)11-17)39-24-9-10-34-26-23(24)7-8-25(37)36-26/h5-6,9-10,12-15,17H,3-4,7-8,11,33H2,1-2H3,(H,35,38)(H,34,36,37)/t17-/m0/s1
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n/an/a 79n/an/an/an/an/an/a



Millennium Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of raf kinase in human A375 cells assessed as decrease in MEK-mediated ERK phosphorylation after 3 hrs using 3,3',5,5'-tetramethylbenzidin...


J Med Chem 54: 1836-46 (2011)


Article DOI: 10.1021/jm101479y
BindingDB Entry DOI: 10.7270/Q2DB824F
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50036296
PNG
(CHEMBL3353061)
Show SMILES Cn1ccc2cc(ccc12)C(=O)N1CCn2cc(cc2C1)C(=O)NO
Show InChI InChI=1S/C18H18N4O3/c1-20-5-4-12-8-13(2-3-16(12)20)18(24)22-7-6-21-10-14(17(23)19-25)9-15(21)11-22/h2-5,8-10,25H,6-7,11H2,1H3,(H,19,23)
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n/an/a 85n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of recombinant N-GST-tagged HDAC6 (unknown origin) assessed as reduction in deacetylation of Ac-Arg-Gly-Lys(Ac)-AMC substrate by fluoresce...


Bioorg Med Chem Lett 24: 5450-4 (2015)


Article DOI: 10.1016/j.bmcl.2014.10.022
BindingDB Entry DOI: 10.7270/Q2B859QH
More data for this
Ligand-Target Pair
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