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Compile Data Set for Download or QSAR

Found 818 hits with Last Name = 'brookfield' and Initial = 'fa'   
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
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50037076
PNG
(CHEMBL3355737)
Show SMILES O[C@H]1CC[C@@H](CC1)Nc1cc(cc(Nc2cc([nH]n2)C2CCCC2)n1)S(=O)(=O)c1ccccc1 |r,wU:4.7,wD:1.0,(11.82,-31.11,;11.83,-29.57,;13.16,-28.8,;13.17,-27.26,;11.84,-26.5,;10.5,-27.26,;10.5,-28.8,;11.83,-24.96,;10.5,-24.19,;9.16,-24.96,;7.83,-24.19,;7.83,-22.65,;9.16,-21.88,;9.15,-20.34,;10.49,-19.56,;11.9,-20.19,;12.93,-19.05,;12.15,-17.72,;10.65,-18.04,;14.46,-19.19,;15.24,-20.52,;16.74,-20.2,;16.9,-18.67,;15.49,-18.04,;10.49,-22.64,;6.49,-24.96,;7.25,-26.29,;5.72,-26.28,;5.16,-24.19,;5.17,-22.65,;3.84,-21.88,;2.5,-22.65,;2.51,-24.2,;3.84,-24.96,)|
Show InChI InChI=1/C25H31N5O3S/c31-19-12-10-18(11-13-19)26-23-14-21(34(32,33)20-8-2-1-3-9-20)15-24(27-23)28-25-16-22(29-30-25)17-6-4-5-7-17/h1-3,8-9,14-19,31H,4-7,10-13H2,(H3,26,27,28,29,30)/t18-,19-
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0.170n/an/an/an/an/an/an/an/a



Evotec UK Ltd

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged full-length ITK (unknown origin) using Ac-EFPIYDFLPAKKK-NH2 as substrate after 35 mins by LC/MS analysis


Bioorg Med Chem Lett 24: 5818-23 (2014)


Article DOI: 10.1016/j.bmcl.2014.10.020
BindingDB Entry DOI: 10.7270/Q2NK3GNT
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50037066
PNG
(CHEMBL3355728)
Show SMILES Cc1cnc(Nc2cc(cc(N[C@H]3CC[C@H](O)CC3)n2)S(=O)(=O)c2ccccc2)s1 |r,wU:12.11,wD:15.15,(26,-11.56,;24.47,-11.4,;23.69,-10.07,;22.19,-10.39,;22.03,-11.92,;20.69,-12.69,;20.7,-14.23,;19.37,-15,;19.37,-16.55,;20.7,-17.32,;22.04,-16.55,;23.37,-17.31,;23.38,-18.85,;24.71,-19.61,;24.7,-21.15,;23.37,-21.92,;23.37,-23.46,;22.04,-21.15,;22.04,-19.62,;22.03,-15,;18.03,-17.31,;18.79,-18.64,;17.26,-18.64,;16.7,-16.54,;16.71,-15,;15.38,-14.23,;14.04,-15,;14.05,-16.55,;15.38,-17.31,;23.44,-12.55,)|
Show InChI InChI=1/C21H24N4O3S2/c1-14-13-22-21(29-14)25-20-12-18(30(27,28)17-5-3-2-4-6-17)11-19(24-20)23-15-7-9-16(26)10-8-15/h2-6,11-13,15-16,26H,7-10H2,1H3,(H2,22,23,24,25)/t15-,16-
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0.270n/an/an/an/an/an/an/an/a



Evotec UK Ltd

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged full-length ITK (unknown origin) using Ac-EFPIYDFLPAKKK-NH2 as substrate after 35 mins by LC/MS analysis


Bioorg Med Chem Lett 24: 5818-23 (2014)


Article DOI: 10.1016/j.bmcl.2014.10.020
BindingDB Entry DOI: 10.7270/Q2NK3GNT
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50037077
PNG
(CHEMBL3355738)
Show SMILES O[C@H]1CC[C@@H](CC1)Nc1cc(cc(Nc2cc([nH]n2)C2CCCCC2)n1)S(=O)(=O)c1ccccc1 |r,wU:4.7,wD:1.0,(26.39,-31.95,;26.39,-30.41,;27.73,-29.64,;27.73,-28.09,;26.4,-27.34,;25.06,-28.1,;25.06,-29.63,;26.4,-25.8,;25.06,-25.03,;23.73,-25.8,;22.39,-25.03,;22.39,-23.48,;23.72,-22.71,;23.72,-21.17,;25.05,-20.4,;26.46,-21.03,;27.49,-19.88,;26.71,-18.55,;25.21,-18.88,;29.01,-20.04,;29.64,-21.44,;31.16,-21.6,;32.07,-20.36,;31.44,-18.95,;29.91,-18.79,;25.06,-23.48,;21.05,-25.79,;21.81,-27.12,;20.28,-27.12,;19.72,-25.03,;19.73,-23.49,;18.4,-22.72,;17.07,-23.49,;17.07,-25.03,;18.4,-25.8,)|
Show InChI InChI=1/C26H33N5O3S/c32-20-13-11-19(12-14-20)27-24-15-22(35(33,34)21-9-5-2-6-10-21)16-25(28-24)29-26-17-23(30-31-26)18-7-3-1-4-8-18/h2,5-6,9-10,15-20,32H,1,3-4,7-8,11-14H2,(H3,27,28,29,30,31)/t19-,20-
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0.380n/an/an/an/an/an/an/an/a



Evotec UK Ltd

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged full-length ITK (unknown origin) using Ac-EFPIYDFLPAKKK-NH2 as substrate after 35 mins by LC/MS analysis


Bioorg Med Chem Lett 24: 5818-23 (2014)


Article DOI: 10.1016/j.bmcl.2014.10.020
BindingDB Entry DOI: 10.7270/Q2NK3GNT
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50174361
PNG
(CHEMBL370606 | L-888607 | [(S)-9-(4-Chloro-phenyls...)
Show SMILES OC(=O)C[C@@H]1CCn2c1c(Sc1ccc(Cl)cc1)c1ccc(F)cc21
Show InChI InChI=1S/C19H15ClFNO2S/c20-12-1-4-14(5-2-12)25-19-15-6-3-13(21)10-16(15)22-8-7-11(18(19)22)9-17(23)24/h1-6,10-11H,7-9H2,(H,23,24)/t11-/m0/s1
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0.800n/an/an/an/an/an/an/an/a



Oxagen Ltd.

Curated by ChEMBL


Assay Description
Binding affinity towards human CRTH2 receptor expressed in CHO cells


J Med Chem 48: 6174-7 (2005)


Article DOI: 10.1021/jm050519b
BindingDB Entry DOI: 10.7270/Q2KK9B9B
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50037070
PNG
(CHEMBL3355732)
Show SMILES COc1ccc(cc1)-c1cc(Nc2cc(cc(N[C@H]3CC[C@H](O)CC3)n2)S(=O)(=O)c2ccccc2)n[nH]1 |r,wU:18.18,wD:21.22,(12.08,-20.69,;11.44,-19.28,;9.91,-19.13,;9.01,-20.38,;7.48,-20.22,;6.85,-18.81,;7.74,-17.57,;9.27,-17.72,;5.32,-18.66,;4.29,-19.8,;2.88,-19.17,;1.55,-19.95,;1.55,-21.49,;.22,-22.26,;.22,-23.8,;1.55,-24.57,;2.89,-23.8,;4.23,-24.57,;4.23,-26.11,;5.56,-26.87,;5.56,-28.41,;4.22,-29.18,;4.22,-30.72,;2.89,-28.41,;2.89,-26.87,;2.89,-22.25,;-1.12,-24.57,;-.36,-25.9,;-1.9,-25.89,;-2.45,-23.8,;-2.45,-22.26,;-3.78,-21.49,;-5.12,-22.26,;-5.1,-23.81,;-3.78,-24.57,;3.04,-17.65,;4.54,-17.32,)|
Show InChI InChI=1/C27H29N5O4S/c1-36-21-13-7-18(8-14-21)24-17-27(32-31-24)30-26-16-23(37(34,35)22-5-3-2-4-6-22)15-25(29-26)28-19-9-11-20(33)12-10-19/h2-8,13-17,19-20,33H,9-12H2,1H3,(H3,28,29,30,31,32)/t19-,20-
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1.20n/an/an/an/an/an/an/an/a



Evotec UK Ltd

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged full-length ITK (unknown origin) using Ac-EFPIYDFLPAKKK-NH2 as substrate after 35 mins by LC/MS analysis


Bioorg Med Chem Lett 24: 5818-23 (2014)


Article DOI: 10.1016/j.bmcl.2014.10.020
BindingDB Entry DOI: 10.7270/Q2NK3GNT
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50037074
PNG
(CHEMBL3355736)
Show SMILES O[C@H]1CC[C@@H](CC1)Nc1cc(cc(Nc2cc([nH]n2)C2CCC2)n1)S(=O)(=O)c1ccccc1 |r,wU:4.7,wD:1.0,(26.41,-16.6,;26.41,-15.06,;27.75,-14.29,;27.75,-12.74,;26.42,-11.99,;25.08,-12.75,;25.08,-14.28,;26.42,-10.45,;25.08,-9.68,;23.75,-10.45,;22.41,-9.68,;22.41,-8.14,;23.74,-7.36,;23.74,-5.82,;25.07,-5.05,;26.48,-5.68,;27.51,-4.53,;26.74,-3.2,;25.23,-3.53,;29.04,-4.69,;30.01,-5.89,;31.2,-4.92,;30.23,-3.72,;25.08,-8.13,;21.07,-10.45,;21.83,-11.78,;20.3,-11.77,;19.74,-9.68,;19.75,-8.14,;18.42,-7.37,;17.09,-8.14,;17.09,-9.68,;18.42,-10.45,)|
Show InChI InChI=1/C24H29N5O3S/c30-18-11-9-17(10-12-18)25-22-13-20(33(31,32)19-7-2-1-3-8-19)14-23(26-22)27-24-15-21(28-29-24)16-5-4-6-16/h1-3,7-8,13-18,30H,4-6,9-12H2,(H3,25,26,27,28,29)/t17-,18-
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1.60n/an/an/an/an/an/an/an/a



Evotec UK Ltd

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged full-length ITK (unknown origin) using Ac-EFPIYDFLPAKKK-NH2 as substrate after 35 mins by LC/MS analysis


Bioorg Med Chem Lett 24: 5818-23 (2014)


Article DOI: 10.1016/j.bmcl.2014.10.020
BindingDB Entry DOI: 10.7270/Q2NK3GNT
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50037071
PNG
(CHEMBL3355733)
Show SMILES O[C@H]1CC[C@@H](CC1)Nc1cc(cc(Nc2cc([nH]n2)-c2ccc(F)cc2)n1)S(=O)(=O)c1ccccc1 |r,wU:4.7,wD:1.0,(22.41,-30.72,;22.41,-29.18,;23.75,-28.41,;23.75,-26.87,;22.42,-26.11,;21.08,-26.87,;21.08,-28.41,;22.42,-24.57,;21.08,-23.8,;19.75,-24.57,;18.41,-23.8,;18.41,-22.26,;19.74,-21.49,;19.74,-19.95,;21.07,-19.17,;22.48,-19.8,;23.51,-18.66,;22.74,-17.32,;21.23,-17.65,;25.04,-18.81,;25.67,-20.22,;27.2,-20.38,;28.1,-19.13,;29.63,-19.28,;27.46,-17.72,;25.94,-17.57,;21.08,-22.25,;17.07,-24.57,;17.83,-25.9,;16.3,-25.89,;15.74,-23.8,;15.75,-22.26,;14.42,-21.49,;13.09,-22.26,;13.09,-23.81,;14.42,-24.57,)|
Show InChI InChI=1/C26H26FN5O3S/c27-18-8-6-17(7-9-18)23-16-26(32-31-23)30-25-15-22(36(34,35)21-4-2-1-3-5-21)14-24(29-25)28-19-10-12-20(33)13-11-19/h1-9,14-16,19-20,33H,10-13H2,(H3,28,29,30,31,32)/t19-,20-
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1.80n/an/an/an/an/an/an/an/a



Evotec UK Ltd

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged full-length ITK (unknown origin) using Ac-EFPIYDFLPAKKK-NH2 as substrate after 35 mins by LC/MS analysis


Bioorg Med Chem Lett 24: 5818-23 (2014)


Article DOI: 10.1016/j.bmcl.2014.10.020
BindingDB Entry DOI: 10.7270/Q2NK3GNT
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50037068
PNG
(CHEMBL3355730)
Show SMILES O[C@H]1CC[C@@H](CC1)Nc1cc(cc(Nc2cc([nH]n2)-c2ccccc2)n1)S(=O)(=O)c1ccccc1 |r,wU:4.7,wD:1.0,(6.57,-15.01,;6.58,-13.47,;7.91,-12.7,;7.92,-11.16,;6.59,-10.4,;5.25,-11.16,;5.25,-12.7,;6.58,-8.86,;5.25,-8.09,;3.91,-8.86,;2.58,-8.09,;2.58,-6.55,;3.91,-5.78,;3.9,-4.24,;5.23,-3.46,;6.65,-4.09,;7.68,-2.95,;6.9,-1.62,;5.4,-1.94,;9.21,-3.1,;9.83,-4.51,;11.37,-4.67,;12.27,-3.42,;11.63,-2.01,;10.1,-1.86,;5.24,-6.54,;1.24,-8.86,;2,-10.19,;.47,-10.18,;-.1,-8.09,;-.09,-6.55,;-1.42,-5.78,;-2.76,-6.55,;-2.75,-8.1,;-1.42,-8.86,)|
Show InChI InChI=1/C26H27N5O3S/c32-20-13-11-19(12-14-20)27-24-15-22(35(33,34)21-9-5-2-6-10-21)16-25(28-24)29-26-17-23(30-31-26)18-7-3-1-4-8-18/h1-10,15-17,19-20,32H,11-14H2,(H3,27,28,29,30,31)/t19-,20-
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2.30n/an/an/an/an/an/an/an/a



Evotec UK Ltd

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged full-length ITK (unknown origin) using Ac-EFPIYDFLPAKKK-NH2 as substrate after 35 mins by LC/MS analysis


Bioorg Med Chem Lett 24: 5818-23 (2014)


Article DOI: 10.1016/j.bmcl.2014.10.020
BindingDB Entry DOI: 10.7270/Q2NK3GNT
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50442147
PNG
(CHEMBL2441269)
Show SMILES O[C@H]1CC[C@@H](CC1)Nc1nc(Cc2ccccc2)cc(Nc2nc3ccccc3s2)n1 |r,wU:1.0,wD:4.7,(34.33,-8.73,;33,-9.52,;33.02,-11.06,;31.7,-11.84,;30.36,-11.09,;30.34,-9.56,;31.66,-8.77,;29.03,-11.88,;27.69,-11.14,;26.37,-11.93,;25.03,-11.18,;23.69,-11.97,;22.36,-11.2,;22.37,-9.66,;21.03,-8.89,;19.69,-9.66,;19.69,-11.2,;21.03,-11.97,;25,-9.64,;26.32,-8.85,;26.29,-7.31,;27.5,-6.37,;27.47,-4.83,;28.92,-4.33,;29.52,-2.9,;31.04,-2.71,;31.98,-3.93,;31.38,-5.35,;29.86,-5.55,;28.98,-6.82,;27.67,-9.6,)|
Show InChI InChI=1S/C24H25N5OS/c30-19-12-10-17(11-13-19)25-23-26-18(14-16-6-2-1-3-7-16)15-22(28-23)29-24-27-20-8-4-5-9-21(20)31-24/h1-9,15,17,19,30H,10-14H2,(H2,25,26,27,28,29)/t17-,19-
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4n/an/an/an/an/an/an/an/a



Evotec UK Ltd

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged full-length ITK (unknown origin) using Ac-EFPIYDFLPAKKK-NH2 as substrate after 35 mins by LC/MS analysis


Bioorg Med Chem Lett 24: 5818-23 (2014)


Article DOI: 10.1016/j.bmcl.2014.10.020
BindingDB Entry DOI: 10.7270/Q2NK3GNT
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50037063
PNG
(CHEMBL3355726)
Show SMILES Cc1cc(Nc2cc(cc(N[C@H]3CC[C@H](O)CC3)n2)S(=O)(=O)c2ccccc2)n[nH]1 |r,wU:11.10,wD:14.14,(15.1,-16.36,;13.56,-16.21,;12.54,-17.35,;11.12,-16.72,;9.79,-17.5,;9.8,-19.04,;8.47,-19.81,;8.46,-21.35,;9.8,-22.12,;11.14,-21.35,;12.47,-22.12,;12.47,-23.66,;13.81,-24.42,;13.8,-25.96,;12.47,-26.73,;12.46,-28.27,;11.13,-25.96,;11.14,-24.42,;11.13,-19.8,;7.12,-22.12,;7.89,-23.45,;6.35,-23.44,;5.8,-21.35,;5.81,-19.81,;4.48,-19.04,;3.14,-19.81,;3.14,-21.36,;4.48,-22.12,;11.28,-15.2,;12.79,-14.88,)|
Show InChI InChI=1/C21H25N5O3S/c1-14-11-21(26-25-14)24-20-13-18(30(28,29)17-5-3-2-4-6-17)12-19(23-20)22-15-7-9-16(27)10-8-15/h2-6,11-13,15-16,27H,7-10H2,1H3,(H3,22,23,24,25,26)/t15-,16-
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4n/an/an/an/an/an/an/an/a



Evotec UK Ltd

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged full-length ITK (unknown origin) using Ac-EFPIYDFLPAKKK-NH2 as substrate after 35 mins by LC/MS analysis


Bioorg Med Chem Lett 24: 5818-23 (2014)


Article DOI: 10.1016/j.bmcl.2014.10.020
BindingDB Entry DOI: 10.7270/Q2NK3GNT
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50037069
PNG
(CHEMBL3355731)
Show SMILES COc1cccc(c1)-c1cc(Nc2cc(cc(N[C@H]3CC[C@H](O)CC3)n2)S(=O)(=O)c2ccccc2)n[nH]1 |r,wU:18.18,wD:21.22,(24.8,-7.73,;25.7,-6.49,;25.07,-5.08,;25.97,-3.83,;25.33,-2.42,;23.81,-2.27,;22.91,-3.52,;23.54,-4.92,;21.38,-3.36,;20.35,-4.51,;18.94,-3.88,;17.61,-4.65,;17.61,-6.19,;16.28,-6.96,;16.28,-8.51,;17.62,-9.28,;18.95,-8.5,;20.29,-9.27,;20.29,-10.81,;21.62,-11.57,;21.62,-13.11,;20.28,-13.88,;20.28,-15.42,;18.95,-13.11,;18.95,-11.58,;18.95,-6.95,;14.94,-9.27,;15.7,-10.6,;14.17,-10.6,;13.61,-8.5,;13.62,-6.96,;12.29,-6.19,;10.96,-6.96,;10.96,-8.51,;12.29,-9.27,;19.1,-2.35,;20.61,-2.03,)|
Show InChI InChI=1/C27H29N5O4S/c1-36-21-7-5-6-18(14-21)24-17-27(32-31-24)30-26-16-23(37(34,35)22-8-3-2-4-9-22)15-25(29-26)28-19-10-12-20(33)13-11-19/h2-9,14-17,19-20,33H,10-13H2,1H3,(H3,28,29,30,31,32)/t19-,20-
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5.30n/an/an/an/an/an/an/an/a



Evotec UK Ltd

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged full-length ITK (unknown origin) using Ac-EFPIYDFLPAKKK-NH2 as substrate after 35 mins by LC/MS analysis


Bioorg Med Chem Lett 24: 5818-23 (2014)


Article DOI: 10.1016/j.bmcl.2014.10.020
BindingDB Entry DOI: 10.7270/Q2NK3GNT
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50037067
PNG
(CHEMBL3355729)
Show SMILES O[C@H]1CC[C@@H](CC1)Nc1cc(cc(Nc2nc3ccccc3s2)n1)S(=O)(=O)c1ccccc1 |r,wU:4.7,wD:1.0,(11.37,-36.31,;11.37,-34.77,;12.71,-34,;12.71,-32.45,;11.38,-31.69,;10.04,-32.46,;10.04,-33.99,;11.38,-30.15,;10.04,-29.39,;8.7,-30.16,;7.37,-29.39,;7.37,-27.84,;8.7,-27.07,;8.7,-25.53,;10.03,-24.76,;10.19,-23.23,;11.7,-22.91,;12.46,-21.58,;13.99,-21.57,;14.77,-22.9,;14,-24.24,;12.47,-24.24,;11.44,-25.39,;10.04,-27.84,;6.03,-30.15,;6.79,-31.48,;5.26,-31.48,;4.7,-29.39,;4.71,-27.85,;3.38,-27.07,;2.04,-27.84,;2.05,-29.39,;3.38,-30.16,)|
Show InChI InChI=1/C24H24N4O3S2/c29-17-12-10-16(11-13-17)25-22-14-19(33(30,31)18-6-2-1-3-7-18)15-23(27-22)28-24-26-20-8-4-5-9-21(20)32-24/h1-9,14-17,29H,10-13H2,(H2,25,26,27,28)/t16-,17-
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8n/an/an/an/an/an/an/an/a



Evotec UK Ltd

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged full-length ITK (unknown origin) using Ac-EFPIYDFLPAKKK-NH2 as substrate after 35 mins by LC/MS analysis


Bioorg Med Chem Lett 24: 5818-23 (2014)


Article DOI: 10.1016/j.bmcl.2014.10.020
BindingDB Entry DOI: 10.7270/Q2NK3GNT
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50037065
PNG
(CHEMBL3355727)
Show SMILES Cn1cnc(Nc2cc(cc(N[C@H]3CC[C@H](O)CC3)n2)S(=O)(=O)c2ccccc2)c1 |r,wU:12.11,wD:15.15,(11.72,-7.94,;10.19,-7.78,;9.41,-6.45,;7.91,-6.78,;7.75,-8.3,;6.42,-9.08,;6.42,-10.61,;5.09,-11.39,;5.09,-12.93,;6.42,-13.7,;7.76,-12.93,;9.1,-13.7,;9.1,-15.24,;10.43,-15.99,;10.43,-17.54,;9.09,-18.31,;9.09,-19.85,;7.76,-17.53,;7.76,-16,;7.75,-11.38,;3.75,-13.69,;4.51,-15.02,;2.98,-15.02,;2.42,-12.93,;2.43,-11.39,;1.1,-10.62,;-.25,-11.39,;-.23,-12.93,;1.1,-13.7,;9.16,-8.93,)|
Show InChI InChI=1/C21H25N5O3S/c1-26-13-21(22-14-26)25-20-12-18(30(28,29)17-5-3-2-4-6-17)11-19(24-20)23-15-7-9-16(27)10-8-15/h2-6,11-16,27H,7-10H2,1H3,(H2,23,24,25)/t15-,16-
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14n/an/an/an/an/an/an/an/a



Evotec UK Ltd

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged full-length ITK (unknown origin) using Ac-EFPIYDFLPAKKK-NH2 as substrate after 35 mins by LC/MS analysis


Bioorg Med Chem Lett 24: 5818-23 (2014)


Article DOI: 10.1016/j.bmcl.2014.10.020
BindingDB Entry DOI: 10.7270/Q2NK3GNT
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50174354
PNG
(CHEMBL373294 | [1-(2,5-Dichloro-benzenesulfonyl)-5...)
Show SMILES Cc1c(CC(O)=O)c2cc(F)ccc2n1S(=O)(=O)c1cc(Cl)ccc1Cl
Show InChI InChI=1S/C17H12Cl2FNO4S/c1-9-12(8-17(22)23)13-7-11(20)3-5-15(13)21(9)26(24,25)16-6-10(18)2-4-14(16)19/h2-7H,8H2,1H3,(H,22,23)
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19n/an/an/an/an/an/an/an/a



Oxagen Ltd.

Curated by ChEMBL


Assay Description
Binding affinity towards human CRTH2 receptor expressed in CHO cells


J Med Chem 48: 6174-7 (2005)


Article DOI: 10.1021/jm050519b
BindingDB Entry DOI: 10.7270/Q2KK9B9B
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50037072
PNG
(CHEMBL3355734)
Show SMILES O[C@H]1CC[C@@H](CC1)Nc1cc(cc(Nc2cc([nH]n2)-c2ccc(cc2)C(F)(F)F)n1)S(=O)(=O)c1ccccc1 |r,wU:4.7,wD:1.0,(7.54,-17.72,;7.54,-16.18,;8.88,-15.41,;8.88,-13.86,;7.55,-13.11,;6.21,-13.87,;6.21,-15.4,;7.55,-11.57,;6.21,-10.8,;4.88,-11.57,;3.54,-10.8,;3.54,-9.26,;4.87,-8.48,;4.87,-6.94,;6.2,-6.17,;7.61,-6.8,;8.64,-5.65,;7.87,-4.32,;6.36,-4.65,;10.17,-5.81,;10.8,-7.22,;12.33,-7.38,;13.23,-6.13,;12.6,-4.72,;11.07,-4.57,;14.77,-6.28,;15.4,-7.68,;15.67,-5.03,;16.3,-6.28,;6.21,-9.25,;2.2,-11.57,;2.96,-12.9,;1.43,-12.89,;.87,-10.8,;.88,-9.26,;-.45,-8.49,;-1.79,-9.26,;-1.78,-10.8,;-.46,-11.57,)|
Show InChI InChI=1/C27H26F3N5O3S/c28-27(29,30)18-8-6-17(7-9-18)23-16-26(35-34-23)33-25-15-22(39(37,38)21-4-2-1-3-5-21)14-24(32-25)31-19-10-12-20(36)13-11-19/h1-9,14-16,19-20,36H,10-13H2,(H3,31,32,33,34,35)/t19-,20-
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20n/an/an/an/an/an/an/an/a



Evotec UK Ltd

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged full-length ITK (unknown origin) using Ac-EFPIYDFLPAKKK-NH2 as substrate after 35 mins by LC/MS analysis


Bioorg Med Chem Lett 24: 5818-23 (2014)


Article DOI: 10.1016/j.bmcl.2014.10.020
BindingDB Entry DOI: 10.7270/Q2NK3GNT
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50174357
PNG
(CHEMBL199040 | [1-(4-Chloro-benzenesulfonyl)-5-flu...)
Show SMILES Cc1c(CC(O)=O)c2cc(F)ccc2n1S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C17H13ClFNO4S/c1-10-14(9-17(21)22)15-8-12(19)4-7-16(15)20(10)25(23,24)13-5-2-11(18)3-6-13/h2-8H,9H2,1H3,(H,21,22)
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29n/an/an/an/an/an/an/an/a



Oxagen Ltd.

Curated by ChEMBL


Assay Description
Binding affinity towards human CRTH2 receptor expressed in CHO cells


J Med Chem 48: 6174-7 (2005)


Article DOI: 10.1021/jm050519b
BindingDB Entry DOI: 10.7270/Q2KK9B9B
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM17638
PNG
(2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methyl...)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(O)=O)c2c1
Show InChI InChI=1S/C19H16ClNO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23)
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50n/an/an/an/an/an/an/an/a



Oxagen Ltd.

Curated by ChEMBL


Assay Description
In vitro binding affinity (agonistic) towards human CRTH2 receptor expressed in CHO cells; range 15 to 25 nM


J Med Chem 48: 6174-7 (2005)


Article DOI: 10.1021/jm050519b
BindingDB Entry DOI: 10.7270/Q2KK9B9B
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50037060
PNG
(CHEMBL3355311)
Show SMILES Cc1cc(Nc2cc(Cc3ccccc3)nc(N[C@H]3CC[C@H](O)CC3)n2)n[nH]1 |r,wU:18.18,wD:21.22,(15.15,-15.42,;13.62,-15.27,;12.59,-16.41,;11.18,-15.78,;9.85,-16.56,;9.85,-18.1,;8.52,-18.87,;8.52,-20.41,;7.19,-21.18,;5.85,-20.41,;5.86,-18.87,;4.53,-18.1,;3.19,-18.87,;3.2,-20.42,;4.53,-21.18,;9.85,-21.18,;11.19,-20.41,;12.53,-21.18,;12.53,-22.72,;13.86,-23.48,;13.86,-25.02,;12.52,-25.79,;12.52,-27.33,;11.19,-25.02,;11.19,-23.48,;11.19,-18.86,;11.34,-14.26,;12.84,-13.93,)|
Show InChI InChI=1/C21H26N6O/c1-14-11-20(27-26-14)24-19-13-17(12-15-5-3-2-4-6-15)23-21(25-19)22-16-7-9-18(28)10-8-16/h2-6,11,13,16,18,28H,7-10,12H2,1H3,(H3,22,23,24,25,26,27)/t16-,18-
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53n/an/an/an/an/an/an/an/a



Evotec UK Ltd

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged full-length ITK (unknown origin) using Ac-EFPIYDFLPAKKK-NH2 as substrate after 35 mins by LC/MS analysis


Bioorg Med Chem Lett 24: 5818-23 (2014)


Article DOI: 10.1016/j.bmcl.2014.10.020
BindingDB Entry DOI: 10.7270/Q2NK3GNT
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50037073
PNG
(CHEMBL3355735)
Show SMILES O[C@H]1CC[C@@H](CC1)Nc1cc(cc(Nc2cc([nH]n2)-c2ccc(OC(F)(F)F)cc2)n1)S(=O)(=O)c1ccccc1 |r,wU:4.7,wD:1.0,(5.56,-17.07,;5.57,-15.53,;6.9,-14.76,;6.91,-13.22,;5.58,-12.46,;4.24,-13.22,;4.24,-14.76,;5.57,-10.92,;4.24,-10.15,;2.9,-10.92,;1.57,-10.15,;1.57,-8.61,;2.9,-7.84,;2.89,-6.3,;4.22,-5.53,;5.64,-6.16,;6.66,-5.01,;5.89,-3.68,;4.39,-4,;8.2,-5.16,;8.82,-6.57,;10.35,-6.73,;11.26,-5.48,;12.79,-5.63,;13.42,-7.04,;14.95,-7.19,;12.52,-8.29,;14.18,-8.37,;10.62,-4.07,;9.09,-3.92,;4.23,-8.6,;.23,-10.92,;.99,-12.25,;-.56,-12.24,;-1.11,-10.15,;-1.1,-8.61,;-2.43,-7.84,;-3.77,-8.61,;-3.76,-10.16,;-2.43,-10.92,)|
Show InChI InChI=1/C27H26F3N5O4S/c28-27(29,30)39-20-12-6-17(7-13-20)23-16-26(35-34-23)33-25-15-22(40(37,38)21-4-2-1-3-5-21)14-24(32-25)31-18-8-10-19(36)11-9-18/h1-7,12-16,18-19,36H,8-11H2,(H3,31,32,33,34,35)/t18-,19-
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61n/an/an/an/an/an/an/an/a



Evotec UK Ltd

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged full-length ITK (unknown origin) using Ac-EFPIYDFLPAKKK-NH2 as substrate after 35 mins by LC/MS analysis


Bioorg Med Chem Lett 24: 5818-23 (2014)


Article DOI: 10.1016/j.bmcl.2014.10.020
BindingDB Entry DOI: 10.7270/Q2NK3GNT
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50174351
PNG
(CHEMBL196707 | [5-Fluoro-1-(4-methanesulfonyl-benz...)
Show SMILES Cc1c(CC(O)=O)c2cc(F)ccc2n1S(=O)(=O)c1ccc(cc1)S(C)(=O)=O
Show InChI InChI=1S/C18H16FNO6S2/c1-11-15(10-18(21)22)16-9-12(19)3-8-17(16)20(11)28(25,26)14-6-4-13(5-7-14)27(2,23)24/h3-9H,10H2,1-2H3,(H,21,22)
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68n/an/an/an/an/an/an/an/a



Oxagen Ltd.

Curated by ChEMBL


Assay Description
Binding affinity towards human CRTH2 receptor expressed in CHO cells


J Med Chem 48: 6174-7 (2005)


Article DOI: 10.1021/jm050519b
BindingDB Entry DOI: 10.7270/Q2KK9B9B
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50174352
PNG
(CHEMBL370257 | [5-Fluoro-1-(4-fluoro-benzenesulfon...)
Show SMILES Cc1c(CC(O)=O)c2cc(F)ccc2n1S(=O)(=O)c1ccc(F)cc1
Show InChI InChI=1S/C17H13F2NO4S/c1-10-14(9-17(21)22)15-8-12(19)4-7-16(15)20(10)25(23,24)13-5-2-11(18)3-6-13/h2-8H,9H2,1H3,(H,21,22)
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71n/an/an/an/an/an/an/an/a



Oxagen Ltd.

Curated by ChEMBL


Assay Description
Binding affinity towards human CRTH2 receptor expressed in CHO cells


J Med Chem 48: 6174-7 (2005)


Article DOI: 10.1021/jm050519b
BindingDB Entry DOI: 10.7270/Q2KK9B9B
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50037062
PNG
(CHEMBL3355312)
Show SMILES Cc1cc(Nc2cc(nc(N[C@H]3CC[C@H](O)CC3)n2)S(=O)(=O)c2ccccc2)n[nH]1 |r,wU:11.10,wD:14.14,(15.1,-16.36,;13.56,-16.21,;12.54,-17.36,;11.12,-16.73,;9.79,-17.5,;9.8,-19.04,;8.47,-19.81,;8.47,-21.35,;9.8,-22.12,;11.14,-21.35,;12.47,-22.12,;12.47,-23.66,;13.81,-24.42,;13.8,-25.96,;12.47,-26.73,;12.46,-28.27,;11.13,-25.96,;11.14,-24.42,;11.13,-19.8,;7.12,-22.12,;7.89,-23.45,;6.35,-23.44,;5.8,-21.35,;5.81,-19.81,;4.48,-19.04,;3.14,-19.81,;3.14,-21.36,;4.48,-22.12,;11.28,-15.2,;12.79,-14.88,)|
Show InChI InChI=1/C20H24N6O3S/c1-13-11-18(26-25-13)22-17-12-19(30(28,29)16-5-3-2-4-6-16)24-20(23-17)21-14-7-9-15(27)10-8-14/h2-6,11-12,14-15,27H,7-10H2,1H3,(H3,21,22,23,24,25,26)/t14-,15-
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177n/an/an/an/an/an/an/an/a



Evotec UK Ltd

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged full-length ITK (unknown origin) using Ac-EFPIYDFLPAKKK-NH2 as substrate after 35 mins by LC/MS analysis


Bioorg Med Chem Lett 24: 5818-23 (2014)


Article DOI: 10.1016/j.bmcl.2014.10.020
BindingDB Entry DOI: 10.7270/Q2NK3GNT
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50174353
PNG
(CHEMBL196617 | [5-Fluoro-1-(3-fluoro-benzenesulfon...)
Show SMILES Cc1c(CC(O)=O)c2cc(F)ccc2n1S(=O)(=O)c1cccc(F)c1
Show InChI InChI=1S/C17H13F2NO4S/c1-10-14(9-17(21)22)15-8-12(19)5-6-16(15)20(10)25(23,24)13-4-2-3-11(18)7-13/h2-8H,9H2,1H3,(H,21,22)
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225n/an/an/an/an/an/an/an/a



Oxagen Ltd.

Curated by ChEMBL


Assay Description
Binding affinity towards human CRTH2 receptor expressed in CHO cells


J Med Chem 48: 6174-7 (2005)


Article DOI: 10.1021/jm050519b
BindingDB Entry DOI: 10.7270/Q2KK9B9B
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50174358
PNG
((1-Benzenesulfonyl-5-fluoro-2-methyl-1H-indol-3-yl...)
Show SMILES Cc1c(CC(O)=O)c2cc(F)ccc2n1S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C17H14FNO4S/c1-11-14(10-17(20)21)15-9-12(18)7-8-16(15)19(11)24(22,23)13-5-3-2-4-6-13/h2-9H,10H2,1H3,(H,20,21)
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250n/an/an/an/an/an/an/an/a



Oxagen Ltd.

Curated by ChEMBL


Assay Description
Binding affinity towards human CRTH2 receptor expressed in CHO cells


J Med Chem 48: 6174-7 (2005)


Article DOI: 10.1021/jm050519b
BindingDB Entry DOI: 10.7270/Q2KK9B9B
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50174360
PNG
(CHEMBL364299 | [5-Fluoro-1-(4-methoxy-benzenesulfo...)
Show SMILES COc1ccc(cc1)S(=O)(=O)n1c(C)c(CC(O)=O)c2cc(F)ccc12
Show InChI InChI=1S/C18H16FNO5S/c1-11-15(10-18(21)22)16-9-12(19)3-8-17(16)20(11)26(23,24)14-6-4-13(25-2)5-7-14/h3-9H,10H2,1-2H3,(H,21,22)
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299n/an/an/an/an/an/an/an/a



Oxagen Ltd.

Curated by ChEMBL


Assay Description
Binding affinity towards human CRTH2 receptor expressed in CHO cells


J Med Chem 48: 6174-7 (2005)


Article DOI: 10.1021/jm050519b
BindingDB Entry DOI: 10.7270/Q2KK9B9B
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50174356
PNG
(CHEMBL193753 | [5-Fluoro-2-methyl-1-(toluene-4-sul...)
Show SMILES Cc1c(CC(O)=O)c2cc(F)ccc2n1S(=O)(=O)c1ccc(C)cc1
Show InChI InChI=1S/C18H16FNO4S/c1-11-3-6-14(7-4-11)25(23,24)20-12(2)15(10-18(21)22)16-9-13(19)5-8-17(16)20/h3-9H,10H2,1-2H3,(H,21,22)
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457n/an/an/an/an/an/an/an/a



Oxagen Ltd.

Curated by ChEMBL


Assay Description
Binding affinity towards human CRTH2 receptor expressed in CHO cells


J Med Chem 48: 6174-7 (2005)


Article DOI: 10.1021/jm050519b
BindingDB Entry DOI: 10.7270/Q2KK9B9B
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50174359
PNG
(CHEMBL194918 | [1-(Butane-1-sulfonyl)-5-fluoro-2-m...)
Show SMILES CCCCS(=O)(=O)n1c(C)c(CC(O)=O)c2cc(F)ccc12
Show InChI InChI=1S/C15H18FNO4S/c1-3-4-7-22(20,21)17-10(2)12(9-15(18)19)13-8-11(16)5-6-14(13)17/h5-6,8H,3-4,7,9H2,1-2H3,(H,18,19)
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634n/an/an/an/an/an/an/an/a



Oxagen Ltd.

Curated by ChEMBL


Assay Description
Binding affinity towards human CRTH2 receptor expressed in CHO cells


J Med Chem 48: 6174-7 (2005)


Article DOI: 10.1021/jm050519b
BindingDB Entry DOI: 10.7270/Q2KK9B9B
More data for this
Ligand-Target Pair
Prostanoid DP receptor


(Homo sapiens (Human))
BDBM50174354
PNG
(CHEMBL373294 | [1-(2,5-Dichloro-benzenesulfonyl)-5...)
Show SMILES Cc1c(CC(O)=O)c2cc(F)ccc2n1S(=O)(=O)c1cc(Cl)ccc1Cl
Show InChI InChI=1S/C17H12Cl2FNO4S/c1-9-12(8-17(22)23)13-7-11(20)3-5-15(13)21(9)26(24,25)16-6-10(18)2-4-14(16)19/h2-7H,8H2,1H3,(H,22,23)
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1.87E+3n/an/an/an/an/an/an/an/a



Oxagen Ltd.

Curated by ChEMBL


Assay Description
Binding affinity towards human DP receptor expressed in CHO cells


J Med Chem 48: 6174-7 (2005)


Article DOI: 10.1021/jm050519b
BindingDB Entry DOI: 10.7270/Q2KK9B9B
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50174355
PNG
(CHEMBL194019 | [1-(1,2-Dimethyl-1H-imidazole-4-sul...)
Show SMILES Cc1nc(cn1C)S(=O)(=O)n1c(C)c(CC(O)=O)c2cc(F)ccc12
Show InChI InChI=1S/C16H16FN3O4S/c1-9-12(7-16(21)22)13-6-11(17)4-5-14(13)20(9)25(23,24)15-8-19(3)10(2)18-15/h4-6,8H,7H2,1-3H3,(H,21,22)
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2.98E+3n/an/an/an/an/an/an/an/a



Oxagen Ltd.

Curated by ChEMBL


Assay Description
Binding affinity towards human CRTH2 receptor expressed in CHO cells


J Med Chem 48: 6174-7 (2005)


Article DOI: 10.1021/jm050519b
BindingDB Entry DOI: 10.7270/Q2KK9B9B
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50037059
PNG
(CHEMBL3355310)
Show SMILES Cc1cc(Nc2ccnc(n2)-c2ccccc2)n[nH]1
Show InChI InChI=1S/C14H13N5/c1-10-9-13(19-18-10)16-12-7-8-15-14(17-12)11-5-3-2-4-6-11/h2-9H,1H3,(H2,15,16,17,18,19)
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3.00E+3n/an/an/an/an/an/an/an/a



Evotec UK Ltd

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged full-length ITK (unknown origin) using Ac-EFPIYDFLPAKKK-NH2 as substrate after 35 mins by LC/MS analysis


Bioorg Med Chem Lett 24: 5818-23 (2014)


Article DOI: 10.1016/j.bmcl.2014.10.020
BindingDB Entry DOI: 10.7270/Q2NK3GNT
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50110164
PNG
((Z)-2-(3-(4-(methylthio)benzylidene)-6-fluoro-2-me...)
Show SMILES CSc1ccc(\C=C2\C(C)=C(CC(O)=O)c3cc(F)ccc23)cc1 |t:9|
Show InChI InChI=1S/C20H17FO2S/c1-12-17(9-13-3-6-15(24-2)7-4-13)16-8-5-14(21)10-19(16)18(12)11-20(22)23/h3-10H,11H2,1-2H3,(H,22,23)/b17-9-
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3.50E+3n/an/an/an/an/an/an/an/a



Oxagen Ltd.

Curated by ChEMBL


Assay Description
Binding affinity towards human CRTH2 receptor expressed in CHO cells


J Med Chem 48: 6174-7 (2005)


Article DOI: 10.1021/jm050519b
BindingDB Entry DOI: 10.7270/Q2KK9B9B
More data for this
Ligand-Target Pair
Prostanoid DP receptor


(Homo sapiens (Human))
BDBM50174358
PNG
((1-Benzenesulfonyl-5-fluoro-2-methyl-1H-indol-3-yl...)
Show SMILES Cc1c(CC(O)=O)c2cc(F)ccc2n1S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C17H14FNO4S/c1-11-14(10-17(20)21)15-9-12(18)7-8-16(15)19(11)24(22,23)13-5-3-2-4-6-13/h2-9H,10H2,1H3,(H,20,21)
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4.86E+3n/an/an/an/an/an/an/an/a



Oxagen Ltd.

Curated by ChEMBL


Assay Description
Binding affinity towards human DP receptor expressed in CHO cells


J Med Chem 48: 6174-7 (2005)


Article DOI: 10.1021/jm050519b
BindingDB Entry DOI: 10.7270/Q2KK9B9B
More data for this
Ligand-Target Pair
Prostanoid DP receptor


(Homo sapiens (Human))
BDBM50174353
PNG
(CHEMBL196617 | [5-Fluoro-1-(3-fluoro-benzenesulfon...)
Show SMILES Cc1c(CC(O)=O)c2cc(F)ccc2n1S(=O)(=O)c1cccc(F)c1
Show InChI InChI=1S/C17H13F2NO4S/c1-10-14(9-17(21)22)15-8-12(19)5-6-16(15)20(10)25(23,24)13-4-2-3-11(18)7-13/h2-8H,9H2,1H3,(H,21,22)
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6.89E+3n/an/an/an/an/an/an/an/a



Oxagen Ltd.

Curated by ChEMBL


Assay Description
Binding affinity towards human DP receptor expressed in CHO cells


J Med Chem 48: 6174-7 (2005)


Article DOI: 10.1021/jm050519b
BindingDB Entry DOI: 10.7270/Q2KK9B9B
More data for this
Ligand-Target Pair
Prostanoid DP receptor


(Homo sapiens (Human))
BDBM50174360
PNG
(CHEMBL364299 | [5-Fluoro-1-(4-methoxy-benzenesulfo...)
Show SMILES COc1ccc(cc1)S(=O)(=O)n1c(C)c(CC(O)=O)c2cc(F)ccc12
Show InChI InChI=1S/C18H16FNO5S/c1-11-15(10-18(21)22)16-9-12(19)3-8-17(16)20(11)26(23,24)14-6-4-13(25-2)5-7-14/h3-9H,10H2,1-2H3,(H,21,22)
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7.71E+3n/an/an/an/an/an/an/an/a



Oxagen Ltd.

Curated by ChEMBL


Assay Description
Binding affinity towards human DP receptor expressed in CHO cells


J Med Chem 48: 6174-7 (2005)


Article DOI: 10.1021/jm050519b
BindingDB Entry DOI: 10.7270/Q2KK9B9B
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM17638
PNG
(2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methyl...)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(O)=O)c2c1
Show InChI InChI=1S/C19H16ClNO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23)
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8.00E+3n/an/an/an/an/an/an/an/a



Oxagen Ltd.

Curated by ChEMBL


Assay Description
Binding affinity towards human CRTH2 receptor expressed in CHO cells; range 25 nM to 8 uM


J Med Chem 48: 6174-7 (2005)


Article DOI: 10.1021/jm050519b
BindingDB Entry DOI: 10.7270/Q2KK9B9B
More data for this
Ligand-Target Pair
Prostanoid DP receptor


(Homo sapiens (Human))
BDBM50174357
PNG
(CHEMBL199040 | [1-(4-Chloro-benzenesulfonyl)-5-flu...)
Show SMILES Cc1c(CC(O)=O)c2cc(F)ccc2n1S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C17H13ClFNO4S/c1-10-14(9-17(21)22)15-8-12(19)4-7-16(15)20(10)25(23,24)13-5-2-11(18)3-6-13/h2-8H,9H2,1H3,(H,21,22)
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8.46E+3n/an/an/an/an/an/an/an/a



Oxagen Ltd.

Curated by ChEMBL


Assay Description
Binding affinity towards human DP receptor expressed in CHO cells


J Med Chem 48: 6174-7 (2005)


Article DOI: 10.1021/jm050519b
BindingDB Entry DOI: 10.7270/Q2KK9B9B
More data for this
Ligand-Target Pair
Prostanoid DP receptor


(Homo sapiens (Human))
BDBM50174359
PNG
(CHEMBL194918 | [1-(Butane-1-sulfonyl)-5-fluoro-2-m...)
Show SMILES CCCCS(=O)(=O)n1c(C)c(CC(O)=O)c2cc(F)ccc12
Show InChI InChI=1S/C15H18FNO4S/c1-3-4-7-22(20,21)17-10(2)12(9-15(18)19)13-8-11(16)5-6-14(13)17/h5-6,8H,3-4,7,9H2,1-2H3,(H,18,19)
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>1.00E+4n/an/an/an/an/an/an/an/a



Oxagen Ltd.

Curated by ChEMBL


Assay Description
Binding affinity towards human DP receptor expressed in CHO cells


J Med Chem 48: 6174-7 (2005)


Article DOI: 10.1021/jm050519b
BindingDB Entry DOI: 10.7270/Q2KK9B9B
More data for this
Ligand-Target Pair
Prostanoid DP receptor


(Homo sapiens (Human))
BDBM50174351
PNG
(CHEMBL196707 | [5-Fluoro-1-(4-methanesulfonyl-benz...)
Show SMILES Cc1c(CC(O)=O)c2cc(F)ccc2n1S(=O)(=O)c1ccc(cc1)S(C)(=O)=O
Show InChI InChI=1S/C18H16FNO6S2/c1-11-15(10-18(21)22)16-9-12(19)3-8-17(16)20(11)28(25,26)14-6-4-13(5-7-14)27(2,23)24/h3-9H,10H2,1-2H3,(H,21,22)
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>1.00E+4n/an/an/an/an/an/an/an/a



Oxagen Ltd.

Curated by ChEMBL


Assay Description
Binding affinity towards human DP receptor expressed in CHO cells


J Med Chem 48: 6174-7 (2005)


Article DOI: 10.1021/jm050519b
BindingDB Entry DOI: 10.7270/Q2KK9B9B
More data for this
Ligand-Target Pair
Prostanoid DP receptor


(Homo sapiens (Human))
BDBM50174356
PNG
(CHEMBL193753 | [5-Fluoro-2-methyl-1-(toluene-4-sul...)
Show SMILES Cc1c(CC(O)=O)c2cc(F)ccc2n1S(=O)(=O)c1ccc(C)cc1
Show InChI InChI=1S/C18H16FNO4S/c1-11-3-6-14(7-4-11)25(23,24)20-12(2)15(10-18(21)22)16-9-13(19)5-8-17(16)20/h3-9H,10H2,1-2H3,(H,21,22)
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Oxagen Ltd.

Curated by ChEMBL


Assay Description
Binding affinity towards human DP receptor expressed in CHO cells


J Med Chem 48: 6174-7 (2005)


Article DOI: 10.1021/jm050519b
BindingDB Entry DOI: 10.7270/Q2KK9B9B
More data for this
Ligand-Target Pair
Prostanoid DP receptor


(Homo sapiens (Human))
BDBM50174352
PNG
(CHEMBL370257 | [5-Fluoro-1-(4-fluoro-benzenesulfon...)
Show SMILES Cc1c(CC(O)=O)c2cc(F)ccc2n1S(=O)(=O)c1ccc(F)cc1
Show InChI InChI=1S/C17H13F2NO4S/c1-10-14(9-17(21)22)15-8-12(19)4-7-16(15)20(10)25(23,24)13-5-2-11(18)3-6-13/h2-8H,9H2,1H3,(H,21,22)
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>1.00E+4n/an/an/an/an/an/an/an/a



Oxagen Ltd.

Curated by ChEMBL


Assay Description
Binding affinity towards human DP receptor expressed in CHO cells


J Med Chem 48: 6174-7 (2005)


Article DOI: 10.1021/jm050519b
BindingDB Entry DOI: 10.7270/Q2KK9B9B
More data for this
Ligand-Target Pair
Prostanoid DP receptor


(Homo sapiens (Human))
BDBM50174355
PNG
(CHEMBL194019 | [1-(1,2-Dimethyl-1H-imidazole-4-sul...)
Show SMILES Cc1nc(cn1C)S(=O)(=O)n1c(C)c(CC(O)=O)c2cc(F)ccc12
Show InChI InChI=1S/C16H16FN3O4S/c1-9-12(7-16(21)22)13-6-11(17)4-5-14(13)20(9)25(23,24)15-8-19(3)10(2)18-15/h4-6,8H,7H2,1-3H3,(H,21,22)
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Oxagen Ltd.

Curated by ChEMBL


Assay Description
Binding affinity towards human DP receptor expressed in CHO cells


J Med Chem 48: 6174-7 (2005)


Article DOI: 10.1021/jm050519b
BindingDB Entry DOI: 10.7270/Q2KK9B9B
More data for this
Ligand-Target Pair
Kynurenine 3-monooxygenase


(Homo sapiens (Human))
BDBM50072078
PNG
(CHEMBL3407905)
Show SMILES OC(=O)c1cc(ncn1)-c1ccc(F)c(F)c1
Show InChI InChI=1S/C11H6F2N2O2/c12-7-2-1-6(3-8(7)13)9-4-10(11(16)17)15-5-14-9/h1-5H,(H,16,17)
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n/an/a 0.200n/an/an/an/an/an/a



Evotec (U.K.) Ltd

Curated by ChEMBL


Assay Description
Inhibition of human KMO assessed as conversion of kynurenine to 3-hydroxykynurenine by LC-MS/MS analysis


J Med Chem 58: 1159-83 (2015)


Article DOI: 10.1021/jm501350y
BindingDB Entry DOI: 10.7270/Q2445P5N
More data for this
Ligand-Target Pair
Kynurenine 3-monooxygenase


(Homo sapiens (Human))
BDBM50072123
PNG
(CHEMBL3407904)
Show SMILES OC(=O)c1cc(ncn1)-c1cccc(Cl)c1F
Show InChI InChI=1S/C11H6ClFN2O2/c12-7-3-1-2-6(10(7)13)8-4-9(11(16)17)15-5-14-8/h1-5H,(H,16,17)
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n/an/a 0.200n/an/an/an/an/an/a



Evotec (U.K.) Ltd

Curated by ChEMBL


Assay Description
Inhibition of human KMO assessed as conversion of kynurenine to 3-hydroxykynurenine by LC-MS/MS analysis


J Med Chem 58: 1159-83 (2015)


Article DOI: 10.1021/jm501350y
BindingDB Entry DOI: 10.7270/Q2445P5N
More data for this
Ligand-Target Pair
Kynurenine 3-monooxygenase


(Homo sapiens (Human))
BDBM50072122
PNG
(CHEMBL3407903)
Show SMILES OC(=O)c1cc(ncn1)-c1ccc(Cl)c(F)c1
Show InChI InChI=1S/C11H6ClFN2O2/c12-7-2-1-6(3-8(7)13)9-4-10(11(16)17)15-5-14-9/h1-5H,(H,16,17)
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n/an/a 0.300n/an/an/an/an/an/a



Evotec (U.K.) Ltd

Curated by ChEMBL


Assay Description
Inhibition of human KMO assessed as conversion of kynurenine to 3-hydroxykynurenine by LC-MS/MS analysis


J Med Chem 58: 1159-83 (2015)


Article DOI: 10.1021/jm501350y
BindingDB Entry DOI: 10.7270/Q2445P5N
More data for this
Ligand-Target Pair
Kynurenine 3-monooxygenase


(Homo sapiens (Human))
BDBM50072120
PNG
(CHEMBL3407901)
Show SMILES OC(=O)c1cc(ncn1)-c1cccc(F)c1
Show InChI InChI=1S/C11H7FN2O2/c12-8-3-1-2-7(4-8)9-5-10(11(15)16)14-6-13-9/h1-6H,(H,15,16)
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n/an/a 0.300n/an/an/an/an/an/a



Evotec (U.K.) Ltd

Curated by ChEMBL


Assay Description
Inhibition of human KMO assessed as conversion of kynurenine to 3-hydroxykynurenine by LC-MS/MS analysis


J Med Chem 58: 1159-83 (2015)


Article DOI: 10.1021/jm501350y
BindingDB Entry DOI: 10.7270/Q2445P5N
More data for this
Ligand-Target Pair
Kynurenine 3-monooxygenase


(Homo sapiens (Human))
BDBM50072082
PNG
(CHEMBL3407865)
Show SMILES OC(=O)c1cc(ncn1)-c1cccc(Cl)c1
Show InChI InChI=1S/C11H7ClN2O2/c12-8-3-1-2-7(4-8)9-5-10(11(15)16)14-6-13-9/h1-6H,(H,15,16)
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Evotec (U.K.) Ltd

Curated by ChEMBL


Assay Description
Inhibition of human KMO assessed as conversion of kynurenine to 3-hydroxykynurenine by LC-MS/MS analysis


J Med Chem 58: 1159-83 (2015)


Article DOI: 10.1021/jm501350y
BindingDB Entry DOI: 10.7270/Q2445P5N
More data for this
Ligand-Target Pair
Kynurenine 3-monooxygenase


(Homo sapiens (Human))
BDBM50072081
PNG
(CHEMBL3407922)
Show SMILES OC(=O)c1cc(ncn1)-c1ccc(OC2CC2)c(Cl)c1
Show InChI InChI=1S/C14H11ClN2O3/c15-10-5-8(1-4-13(10)20-9-2-3-9)11-6-12(14(18)19)17-7-16-11/h1,4-7,9H,2-3H2,(H,18,19)
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Evotec (U.K.) Ltd

Curated by ChEMBL


Assay Description
Inhibition of human KMO assessed as conversion of kynurenine to 3-hydroxykynurenine by LC-MS/MS analysis


J Med Chem 58: 1159-83 (2015)


Article DOI: 10.1021/jm501350y
BindingDB Entry DOI: 10.7270/Q2445P5N
More data for this
Ligand-Target Pair
Kynurenine 3-monooxygenase


(Homo sapiens (Human))
BDBM50072077
PNG
(CHEMBL3407866)
Show SMILES OC(=O)c1cc(ncn1)-c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C11H6Cl2N2O2/c12-7-2-1-6(3-8(7)13)9-4-10(11(16)17)15-5-14-9/h1-5H,(H,16,17)
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Evotec (U.K.) Ltd

Curated by ChEMBL


Assay Description
Inhibition of human KMO assessed as conversion of kynurenine to 3-hydroxykynurenine by LC-MS/MS analysis


J Med Chem 58: 1159-83 (2015)


Article DOI: 10.1021/jm501350y
BindingDB Entry DOI: 10.7270/Q2445P5N
More data for this
Ligand-Target Pair
Kynurenine 3-monooxygenase


(Homo sapiens (Human))
BDBM50072079
PNG
(CHEMBL3407913)
Show SMILES Cc1ccc(cc1Cl)-c1cc(ncn1)C(O)=O
Show InChI InChI=1S/C12H9ClN2O2/c1-7-2-3-8(4-9(7)13)10-5-11(12(16)17)15-6-14-10/h2-6H,1H3,(H,16,17)
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n/an/a 0.700n/an/an/an/an/an/a



Evotec (U.K.) Ltd

Curated by ChEMBL


Assay Description
Inhibition of human KMO assessed as conversion of kynurenine to 3-hydroxykynurenine by LC-MS/MS analysis


J Med Chem 58: 1159-83 (2015)


Article DOI: 10.1021/jm501350y
BindingDB Entry DOI: 10.7270/Q2445P5N
More data for this
Ligand-Target Pair
Kynurenine 3-monooxygenase


(Homo sapiens (Human))
BDBM50072131
PNG
(CHEMBL3407914)
Show SMILES Cc1ccc(cc1F)-c1cc(ncn1)C(O)=O
Show InChI InChI=1S/C12H9FN2O2/c1-7-2-3-8(4-9(7)13)10-5-11(12(16)17)15-6-14-10/h2-6H,1H3,(H,16,17)
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n/an/a 0.900n/an/an/an/an/an/a



Evotec (U.K.) Ltd

Curated by ChEMBL


Assay Description
Inhibition of human KMO assessed as conversion of kynurenine to 3-hydroxykynurenine by LC-MS/MS analysis


J Med Chem 58: 1159-83 (2015)


Article DOI: 10.1021/jm501350y
BindingDB Entry DOI: 10.7270/Q2445P5N
More data for this
Ligand-Target Pair
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