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PubMed code 19124247

Compile data set for download or QSAR
Found 9 hits of Enzyme Inhibition Constant Data   
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
Integrin alpha-4


(Homo sapiens (Human))		BDBM50255892
PNG
(CHEMBL481501 | trans-4-(((2S,4S)-4-fluoro-1-(2-(2-...)
Show SMILES Cc1ccccc1Nc1nc2ccc(CC(=O)N3C[C@@H](F)C[C@H]3CO[C@H]3CC[C@@H](CC3)C(O)=O)cc2o1 |r,wU:19.20,22.24,25.26,wD:28.33,(1.06,-17.1,;1.88,-15.8,;1.17,-14.43,;1.99,-13.13,;3.52,-13.18,;4.25,-14.54,;3.43,-15.86,;4.15,-17.22,;5.69,-17.27,;6.54,-18.55,;8.02,-18.13,;9.32,-18.94,;10.68,-18.22,;10.73,-16.68,;12.09,-15.96,;13.4,-16.77,;13.35,-18.31,;14.76,-16.04,;14.97,-14.52,;16.48,-14.25,;17.15,-12.86,;17.21,-15.61,;16.14,-16.72,;16.41,-18.23,;17.86,-18.76,;19.03,-17.77,;18.77,-16.25,;19.94,-15.26,;21.39,-15.78,;21.66,-17.3,;20.48,-18.29,;22.57,-14.79,;24.02,-15.31,;22.3,-13.27,;9.43,-15.87,;8.08,-16.59,;6.63,-16.06,)|
Show InChI InChI=1S/C28H32FN3O5/c1-17-4-2-3-5-23(17)30-28-31-24-11-6-18(12-25(24)37-28)13-26(33)32-15-20(29)14-21(32)16-36-22-9-7-19(8-10-22)27(34)35/h2-6,11-12,19-22H,7-10,13-16H2,1H3,(H,30,31)(H,34,35)/t19-,20-,21-,22-/m0/s1
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n/an/a 2.80n/an/an/an/an/an/a



Daiichi Sankyo Co., Ltd

Curated by ChEMBL


Assay Description
Displacement of europium labeled human VCAM1 from human VLA4 expressed in CHOK1 cells

Bioorg Med Chem 17: 1232-43 (2009)


Article DOI: 10.1016/j.bmc.2008.12.026
BindingDB Entry DOI: 10.7270/Q2RF5TWD
More data for this
Ligand-Target Pair
Integrin alpha-4


(Homo sapiens (Human))		BDBM50255890
PNG
(4-[[2-(2-Methylphenylamino)-6-benzoxazolylacetyl]-...)
Show SMILES Cc1ccccc1Nc1nc2ccc(CC(=O)N3C[C@@H](F)C[C@H]3COC3CCC(CC3)C(O)=O)cc2o1 |r,wU:19.20,22.24,(-10.12,-31.4,;-9.3,-30.1,;-10.02,-28.74,;-9.19,-27.43,;-7.66,-27.49,;-6.94,-28.84,;-7.76,-30.16,;-7.04,-31.52,;-5.5,-31.58,;-4.64,-32.85,;-3.16,-32.43,;-1.86,-33.25,;-.5,-32.53,;-.45,-30.98,;.91,-30.26,;2.21,-31.07,;2.16,-32.61,;3.57,-30.35,;3.78,-28.82,;5.3,-28.55,;5.97,-27.17,;6.02,-29.91,;4.95,-31.02,;5.22,-32.54,;6.67,-33.06,;7.85,-32.07,;9.3,-32.59,;10.48,-31.6,;10.21,-30.09,;8.76,-29.56,;7.58,-30.55,;11.39,-29.09,;12.84,-29.62,;11.12,-27.57,;-1.75,-30.18,;-3.1,-30.89,;-4.55,-30.36,)|
Show InChI InChI=1S/C28H32FN3O5/c1-17-4-2-3-5-23(17)30-28-31-24-11-6-18(12-25(24)37-28)13-26(33)32-15-20(29)14-21(32)16-36-22-9-7-19(8-10-22)27(34)35/h2-6,11-12,19-22H,7-10,13-16H2,1H3,(H,30,31)(H,34,35)/t19?,20-,21-,22?/m0/s1
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n/an/a 15n/an/an/an/an/an/a



Daiichi Sankyo Co., Ltd

Curated by ChEMBL


Assay Description
Displacement of europium labeled human VCAM1 from human VLA4 expressed in CHOK1 cells

Bioorg Med Chem 17: 1232-43 (2009)


Article DOI: 10.1016/j.bmc.2008.12.026
BindingDB Entry DOI: 10.7270/Q2RF5TWD
More data for this
Ligand-Target Pair
Integrin alpha-4


(Homo sapiens (Human))		BDBM50255845
PNG
(4-[(4S)-fluoro-1-[2-(2-methylphenylamino)-6-benzox...)
Show SMILES Cc1ccccc1Nc1nc2ccc(CC(=O)N3C[C@@H](F)C[C@H]3COc3ccc(cc3)C(O)=O)cc2o1 |r|
Show InChI InChI=1S/C28H26FN3O5/c1-17-4-2-3-5-23(17)30-28-31-24-11-6-18(12-25(24)37-28)13-26(33)32-15-20(29)14-21(32)16-36-22-9-7-19(8-10-22)27(34)35/h2-12,20-21H,13-16H2,1H3,(H,30,31)(H,34,35)/t20-,21-/m0/s1
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n/an/a 19n/an/an/an/an/an/a



Daiichi Sankyo Co., Ltd

Curated by ChEMBL


Assay Description
Displacement of europium labeled human VCAM1 from human VLA4 expressed in CHOK1 cells

Bioorg Med Chem 17: 1232-43 (2009)


Article DOI: 10.1016/j.bmc.2008.12.026
BindingDB Entry DOI: 10.7270/Q2RF5TWD
More data for this
Ligand-Target Pair
Integrin alpha-4


(Homo sapiens (Human))		BDBM50255844
PNG
(1-[(4S)-Fluoro-1-[2-(2-methylphenylamino)-6-benzox...)
Show SMILES Cc1ccccc1Nc1nc2ccc(CC(=O)N3C[C@@H](F)C[C@H]3C(=O)N3CCC(CC(O)=O)CC3)cc2o1 |r|
Show InChI InChI=1S/C28H31FN4O5/c1-17-4-2-3-5-21(17)30-28-31-22-7-6-19(12-24(22)38-28)13-25(34)33-16-20(29)15-23(33)27(37)32-10-8-18(9-11-32)14-26(35)36/h2-7,12,18,20,23H,8-11,13-16H2,1H3,(H,30,31)(H,35,36)/t20-,23-/m0/s1
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n/an/a 19n/an/an/an/an/an/a



Daiichi Sankyo Co., Ltd

Curated by ChEMBL


Assay Description
Displacement of europium labeled human VCAM1 from human VLA4 expressed in CHOK1 cells

Bioorg Med Chem 17: 1232-43 (2009)


Article DOI: 10.1016/j.bmc.2008.12.026
BindingDB Entry DOI: 10.7270/Q2RF5TWD
More data for this
Ligand-Target Pair
Integrin alpha-4


(Homo sapiens (Human))		BDBM50255843
PNG
(4-[(4S)-Fluoro-1-[2-(2-methylphenylamino)-6-benzox...)
Show SMILES Cc1ccccc1Nc1nc2ccc(CC(=O)N3C[C@@H](F)C[C@H]3C(=O)N3CCN(CC(O)=O)CC3)cc2o1 |r|
Show InChI InChI=1S/C27H30FN5O5/c1-17-4-2-3-5-20(17)29-27-30-21-7-6-18(12-23(21)38-27)13-24(34)33-15-19(28)14-22(33)26(37)32-10-8-31(9-11-32)16-25(35)36/h2-7,12,19,22H,8-11,13-16H2,1H3,(H,29,30)(H,35,36)/t19-,22-/m0/s1
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n/an/a 50n/an/an/an/an/an/a



Daiichi Sankyo Co., Ltd

Curated by ChEMBL


Assay Description
Displacement of europium labeled human VCAM1 from human VLA4 expressed in CHOK1 cells

Bioorg Med Chem 17: 1232-43 (2009)


Article DOI: 10.1016/j.bmc.2008.12.026
BindingDB Entry DOI: 10.7270/Q2RF5TWD
More data for this
Ligand-Target Pair
Integrin alpha-4


(Homo sapiens (Human))		BDBM50255784
PNG
(6-[(4S)-Fluoro-1-[2-(2-methylphenyl)amino-6-benzox...)
Show SMILES Cc1ccccc1Nc1nc2ccc(CC(=O)N3C[C@@H](F)C[C@H]3COCCCCCC(O)=O)cc2o1 |r|
Show InChI InChI=1S/C27H32FN3O5/c1-18-7-4-5-8-22(18)29-27-30-23-11-10-19(13-24(23)36-27)14-25(32)31-16-20(28)15-21(31)17-35-12-6-2-3-9-26(33)34/h4-5,7-8,10-11,13,20-21H,2-3,6,9,12,14-17H2,1H3,(H,29,30)(H,33,34)/t20-,21-/m0/s1
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n/an/a 164n/an/an/an/an/an/a



Daiichi Sankyo Co., Ltd

Curated by ChEMBL


Assay Description
Displacement of europium labeled human VCAM1 from human VLA4 expressed in CHOK1 cells

Bioorg Med Chem 17: 1232-43 (2009)


Article DOI: 10.1016/j.bmc.2008.12.026
BindingDB Entry DOI: 10.7270/Q2RF5TWD
More data for this
Ligand-Target Pair
Integrin alpha-4


(Homo sapiens (Human))		BDBM50255783
PNG
(5-[(4S)-Fluoro-1-[2-(2-methylphenyl)amino-6-benzox...)
Show SMILES Cc1ccccc1Nc1nc2ccc(CC(=O)N3C[C@@H](F)C[C@H]3COCCCCC(O)=O)cc2o1 |r|
Show InChI InChI=1S/C26H30FN3O5/c1-17-6-2-3-7-21(17)28-26-29-22-10-9-18(12-23(22)35-26)13-24(31)30-15-19(27)14-20(30)16-34-11-5-4-8-25(32)33/h2-3,6-7,9-10,12,19-20H,4-5,8,11,13-16H2,1H3,(H,28,29)(H,32,33)/t19-,20-/m0/s1
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n/an/a 198n/an/an/an/an/an/a



Daiichi Sankyo Co., Ltd

Curated by ChEMBL


Assay Description
Displacement of europium labeled human VCAM1 from human VLA4 expressed in CHOK1 cells

Bioorg Med Chem 17: 1232-43 (2009)


Article DOI: 10.1016/j.bmc.2008.12.026
BindingDB Entry DOI: 10.7270/Q2RF5TWD
More data for this
Ligand-Target Pair
Integrin alpha-4


(Homo sapiens (Human))		BDBM50255891
PNG
(CHEMBL512903 | cis-4-[[2-(2-Methylphenylamino)-6-b...)
Show SMILES Cc1ccccc1Nc1nc2ccc(CC(=O)N3C[C@@H](F)C[C@H]3CO[C@H]3CC[C@H](CC3)C(O)=O)cc2o1 |r,wU:19.20,22.24,25.26,28.33,(-2.13,-17.11,;-1.31,-15.8,;-2.03,-14.44,;-1.21,-13.14,;.33,-13.19,;1.05,-14.55,;.23,-15.86,;.95,-17.22,;2.49,-17.28,;3.35,-18.56,;4.83,-18.13,;6.12,-18.95,;7.48,-18.23,;7.54,-16.69,;8.89,-15.96,;10.2,-16.78,;10.15,-18.32,;11.56,-16.05,;11.77,-14.53,;13.29,-14.26,;13.96,-12.87,;14.01,-15.62,;12.94,-16.73,;13.21,-18.24,;14.66,-18.77,;15.84,-17.77,;15.57,-16.26,;16.75,-15.27,;18.19,-15.79,;18.46,-17.31,;17.29,-18.3,;19.38,-14.8,;20.83,-15.32,;19.11,-13.28,;6.23,-15.88,;4.88,-16.6,;3.44,-16.07,)|
Show InChI InChI=1S/C28H32FN3O5/c1-17-4-2-3-5-23(17)30-28-31-24-11-6-18(12-25(24)37-28)13-26(33)32-15-20(29)14-21(32)16-36-22-9-7-19(8-10-22)27(34)35/h2-6,11-12,19-22H,7-10,13-16H2,1H3,(H,30,31)(H,34,35)/t19-,20-,21-,22+/m0/s1
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n/an/a 443n/an/an/an/an/an/a



Daiichi Sankyo Co., Ltd

Curated by ChEMBL


Assay Description
Displacement of europium labeled human VCAM1 from human VLA4 expressed in CHOK1 cells

Bioorg Med Chem 17: 1232-43 (2009)


Article DOI: 10.1016/j.bmc.2008.12.026
BindingDB Entry DOI: 10.7270/Q2RF5TWD
More data for this
Ligand-Target Pair
Integrin alpha-4


(Homo sapiens (Human))		BDBM50255782
PNG
(4-[(4S)-fluoro-1-[2-(2-methylphenylamino)-6-benzox...)
Show SMILES Cc1ccccc1Nc1nc2ccc(CC(=O)N3C[C@@H](F)C[C@H]3COCCCC(O)=O)cc2o1 |r|
Show InChI InChI=1S/C25H28FN3O5/c1-16-5-2-3-6-20(16)27-25-28-21-9-8-17(11-22(21)34-25)12-23(30)29-14-18(26)13-19(29)15-33-10-4-7-24(31)32/h2-3,5-6,8-9,11,18-19H,4,7,10,12-15H2,1H3,(H,27,28)(H,31,32)/t18-,19-/m0/s1
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n/an/a 831n/an/an/an/an/an/a



Daiichi Sankyo Co., Ltd

Curated by ChEMBL


Assay Description
Displacement of europium labeled human VCAM1 from human VLA4 expressed in CHOK1 cells

Bioorg Med Chem 17: 1232-43 (2009)


Article DOI: 10.1016/j.bmc.2008.12.026
BindingDB Entry DOI: 10.7270/Q2RF5TWD
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%