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Compile Data Set for Download or QSAR

Found 728 hits with Last Name = 'silvian' and Initial = 'l'   
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-L/beta-2 (LFA-1)


(Homo sapiens (Human))
BDBM50263757
PNG
((E)-3-(4-(3-(1-isopropylpiperidin-4-ylamino)phenyl...)
Show SMILES CC(C)N1CCC(CC1)Nc1cccc(Sc2ccc(\C=C\C(=O)N3CCOCC3)c(c2C(F)(F)F)C(F)(F)F)c1
Show InChI InChI=1S/C29H33F6N3O2S/c1-19(2)37-12-10-21(11-13-37)36-22-4-3-5-23(18-22)41-24-8-6-20(7-9-25(39)38-14-16-40-17-15-38)26(28(30,31)32)27(24)29(33,34)35/h3-9,18-19,21,36H,10-17H2,1-2H3/b9-7+
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n/an/a 0.350n/an/an/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Inhibition of recombinant LFA1/ICAM1-IG interaction (unknown origin) by time-resolved fluorimetry method


Bioorg Med Chem Lett 18: 5249-51 (2008)


Article DOI: 10.1016/j.bmcl.2008.08.061
BindingDB Entry DOI: 10.7270/Q2CV4HK0
More data for this
Ligand-Target Pair
Integrin alpha-L/beta-2 (LFA-1)


(Homo sapiens (Human))
BDBM50264878
PNG
((cis)-4-((2-(4-((E)-3-morpholino-3-oxoprop-1-enyl)...)
Show SMILES OC(=O)[C@@H]1CC[C@H](COc2ccccc2Sc2ccc(\C=C\C(=O)N3CCOCC3)c(c2C(F)(F)F)C(F)(F)F)CC1 |r,wU:6.6,3.2,(-2.85,-20.05,;-4.18,-20.83,;-5.52,-20.06,;-4.17,-22.37,;-5.51,-23.16,;-5.5,-24.69,;-4.16,-25.44,;-4.16,-26.98,;-2.82,-27.75,;-2.82,-29.29,;-4.15,-30.06,;-4.15,-31.61,;-2.82,-32.38,;-1.48,-31.6,;-1.48,-30.05,;-.15,-29.28,;1.18,-30.04,;1.18,-31.58,;2.52,-32.34,;3.85,-31.57,;5.19,-32.33,;6.52,-31.56,;7.86,-32.32,;9.19,-31.54,;7.86,-33.86,;6.53,-34.62,;6.53,-36.16,;7.87,-36.93,;9.2,-36.15,;9.2,-34.61,;3.84,-30.02,;2.5,-29.26,;2.49,-27.72,;2.48,-26.18,;.95,-27.73,;4.03,-27.72,;5.17,-29.24,;6.49,-28.46,;5.95,-30.57,;5.16,-27.7,;-2.83,-24.68,;-2.83,-23.14,)|
Show InChI InChI=1S/C29H29F6NO5S/c30-28(31,32)25-19(10-12-24(37)36-13-15-40-16-14-36)9-11-23(26(25)29(33,34)35)42-22-4-2-1-3-21(22)41-17-18-5-7-20(8-6-18)27(38)39/h1-4,9-12,18,20H,5-8,13-17H2,(H,38,39)/b12-10+/t18-,20+
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n/an/a 0.400n/an/an/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Inhibition of recombinant LFA1/ICAM1-IG interaction (unknown origin) by time-resolved fluorimetry method


Bioorg Med Chem Lett 18: 5245-8 (2008)


Article DOI: 10.1016/j.bmcl.2008.08.062
BindingDB Entry DOI: 10.7270/Q23B5ZZ1
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Integrin alpha-L/beta-2 (LFA-1)


(Homo sapiens (Human))
BDBM50263657
PNG
((cis)-4-(3-(4-((E)-3-morpholino-3-oxoprop-1-enyl)-...)
Show SMILES OC(=O)[C@@H]1CC[C@@H](CC1)Nc1cccc(Sc2ccc(\C=C\C(=O)N3CCOCC3)c(c2C(F)(F)F)C(F)(F)F)c1 |r,wU:6.9,3.2,(17.88,-22.83,;16.55,-23.6,;15.21,-22.84,;16.55,-25.15,;15.22,-25.92,;15.22,-27.47,;16.56,-28.22,;17.89,-27.45,;17.89,-25.92,;16.57,-29.77,;17.9,-30.53,;17.9,-32.08,;19.23,-32.85,;20.57,-32.08,;20.57,-30.53,;21.9,-29.75,;23.23,-30.52,;23.23,-32.05,;24.57,-32.82,;25.9,-32.04,;27.24,-32.8,;28.57,-32.03,;29.91,-32.79,;29.92,-34.33,;31.23,-32.01,;32.57,-32.78,;33.9,-32.01,;33.89,-30.47,;32.56,-29.71,;31.22,-30.48,;25.88,-30.5,;24.55,-29.74,;24.54,-28.2,;24.53,-26.65,;23,-28.21,;26.08,-28.19,;27.37,-30.09,;28.85,-29.69,;26.96,-28.61,;27.77,-31.58,;19.23,-29.76,)|
Show InChI InChI=1S/C28H28F6N2O4S/c29-27(30,31)24-17(7-11-23(37)36-12-14-40-15-13-36)6-10-22(25(24)28(32,33)34)41-21-3-1-2-20(16-21)35-19-8-4-18(5-9-19)26(38)39/h1-3,6-7,10-11,16,18-19,35H,4-5,8-9,12-15H2,(H,38,39)/b11-7+/t18-,19+
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n/an/a 0.5n/an/an/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Inhibition of recombinant LFA1/ICAM1-IG interaction (unknown origin) by time-resolved fluorimetry method


Bioorg Med Chem Lett 18: 5249-51 (2008)


Article DOI: 10.1016/j.bmcl.2008.08.061
BindingDB Entry DOI: 10.7270/Q2CV4HK0
More data for this
Ligand-Target Pair
Integrin alpha-L/beta-2 (LFA-1)


(Homo sapiens (Human))
BDBM50263755
PNG
((E)-3-(4-(3-(1-methylpiperidin-4-ylamino)phenylthi...)
Show SMILES CN1CCC(CC1)Nc1cccc(Sc2ccc(\C=C\C(=O)N3CCOCC3)c(c2C(F)(F)F)C(F)(F)F)c1
Show InChI InChI=1S/C27H29F6N3O2S/c1-35-11-9-19(10-12-35)34-20-3-2-4-21(17-20)39-22-7-5-18(6-8-23(37)36-13-15-38-16-14-36)24(26(28,29)30)25(22)27(31,32)33/h2-8,17,19,34H,9-16H2,1H3/b8-6+
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n/an/a 0.5n/an/an/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Inhibition of recombinant LFA1/ICAM1-IG interaction (unknown origin) by time-resolved fluorimetry method


Bioorg Med Chem Lett 18: 5249-51 (2008)


Article DOI: 10.1016/j.bmcl.2008.08.061
BindingDB Entry DOI: 10.7270/Q2CV4HK0
More data for this
Ligand-Target Pair
Integrin alpha-L/beta-2 (LFA-1)


(Homo sapiens (Human))
BDBM50264880
PNG
((trans)-4-((2-(4-((E)-3-morpholino-3-oxoprop-1-eny...)
Show SMILES OC(=O)[C@H]1CC[C@H](COc2ccccc2Sc2ccc(\C=C\C(=O)N3CCOCC3)c(c2C(F)(F)F)C(F)(F)F)CC1 |r,wU:6.6,wD:3.2,(-2.92,-34.03,;-4.25,-34.8,;-5.59,-34.04,;-4.24,-36.35,;-5.58,-37.13,;-5.57,-38.67,;-4.23,-39.42,;-4.23,-40.96,;-2.89,-41.73,;-2.89,-43.27,;-4.22,-44.04,;-4.22,-45.58,;-2.89,-46.35,;-1.55,-45.58,;-1.55,-44.03,;-.22,-43.26,;1.11,-44.02,;1.11,-45.56,;2.45,-46.32,;3.78,-45.55,;5.12,-46.31,;6.45,-45.53,;7.79,-46.3,;9.12,-45.52,;7.79,-47.84,;6.46,-48.6,;6.46,-50.13,;7.8,-50.91,;9.13,-50.13,;9.13,-48.59,;3.77,-44,;2.43,-43.24,;2.42,-41.7,;2.41,-40.16,;.88,-41.71,;3.96,-41.69,;5.1,-43.22,;6.42,-42.44,;5.88,-44.55,;5.09,-41.67,;-2.9,-38.66,;-2.9,-37.12,)|
Show InChI InChI=1S/C29H29F6NO5S/c30-28(31,32)25-19(10-12-24(37)36-13-15-40-16-14-36)9-11-23(26(25)29(33,34)35)42-22-4-2-1-3-21(22)41-17-18-5-7-20(8-6-18)27(38)39/h1-4,9-12,18,20H,5-8,13-17H2,(H,38,39)/b12-10+/t18-,20-
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n/an/a 0.600n/an/an/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Inhibition of recombinant LFA1/ICAM1-IG interaction (unknown origin) by time-resolved fluorimetry method


Bioorg Med Chem Lett 18: 5245-8 (2008)


Article DOI: 10.1016/j.bmcl.2008.08.062
BindingDB Entry DOI: 10.7270/Q23B5ZZ1
More data for this
Ligand-Target Pair
Integrin alpha-L/beta-2 (LFA-1)


(Homo sapiens (Human))
BDBM50263805
PNG
((E)-1-morpholino-3-(4-(3-(1-propylpiperidin-4-ylam...)
Show SMILES CCCN1CCC(CC1)Nc1cccc(Sc2ccc(\C=C\C(=O)N3CCOCC3)c(c2C(F)(F)F)C(F)(F)F)c1
Show InChI InChI=1S/C29H33F6N3O2S/c1-2-12-37-13-10-21(11-14-37)36-22-4-3-5-23(19-22)41-24-8-6-20(7-9-25(39)38-15-17-40-18-16-38)26(28(30,31)32)27(24)29(33,34)35/h3-9,19,21,36H,2,10-18H2,1H3/b9-7+
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n/an/a 0.900n/an/an/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Inhibition of recombinant LFA1/ICAM1-IG interaction (unknown origin) by time-resolved fluorimetry method


Bioorg Med Chem Lett 18: 5249-51 (2008)


Article DOI: 10.1016/j.bmcl.2008.08.061
BindingDB Entry DOI: 10.7270/Q2CV4HK0
More data for this
Ligand-Target Pair
Integrin alpha-L/beta-2 (LFA-1)


(Homo sapiens (Human))
BDBM50263806
PNG
((E)-3-(4-(3-(8-methyl-8-azabicyclo[3.2.1]octan-3-y...)
Show SMILES CN1C2CCC1CC(C2)Nc1cccc(Sc2ccc(\C=C\C(=O)N3CCOCC3)c(c2C(F)(F)F)C(F)(F)F)c1 |THB:9:7:1:3.4|
Show InChI InChI=1S/C29H31F6N3O2S/c1-37-21-7-8-22(37)16-20(15-21)36-19-3-2-4-23(17-19)41-24-9-5-18(6-10-25(39)38-11-13-40-14-12-38)26(28(30,31)32)27(24)29(33,34)35/h2-6,9-10,17,20-22,36H,7-8,11-16H2,1H3/b10-6+
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n/an/a 0.940n/an/an/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Inhibition of recombinant LFA1/ICAM1-IG interaction (unknown origin) by time-resolved fluorimetry method


Bioorg Med Chem Lett 18: 5249-51 (2008)


Article DOI: 10.1016/j.bmcl.2008.08.061
BindingDB Entry DOI: 10.7270/Q2CV4HK0
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PIM


(Homo sapiens (Human))
BDBM50042863
PNG
(CHEMBL3354513)
Show SMILES Fc1cccc(F)c1-c1nc(cs1)C(=O)Nc1cnccc1OC1CCNCC1
Show InChI InChI=1S/C20H18F2N4O2S/c21-13-2-1-3-14(22)18(13)20-26-16(11-29-20)19(27)25-15-10-24-9-6-17(15)28-12-4-7-23-8-5-12/h1-3,6,9-12,23H,4-5,7-8H2,(H,25,27)
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n/an/a 1n/an/an/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Inhibition of PIM1 (unknown origin)


Bioorg Med Chem Lett 25: 474-80 (2015)


Article DOI: 10.1016/j.bmcl.2014.12.041
BindingDB Entry DOI: 10.7270/Q2VQ34BW
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PIM


(Homo sapiens (Human))
BDBM50042867
PNG
(CHEMBL3354517)
Show SMILES O[C@H]1CC[C@@H](CC1)Oc1ccncc1NC(=O)c1csc(n1)-c1c(F)cccc1F |r,wU:4.7,wD:1.0,(22.36,-34.59,;21.11,-33.68,;21.28,-32.14,;20.03,-31.23,;18.63,-31.87,;18.46,-33.4,;19.7,-34.3,;17.39,-30.97,;17.55,-29.44,;18.95,-28.81,;19.11,-27.27,;17.85,-26.37,;16.45,-27.01,;16.3,-28.53,;14.9,-29.16,;13.65,-28.26,;13.8,-26.73,;12.24,-28.89,;10.91,-28.13,;9.77,-29.16,;10.4,-30.57,;11.93,-30.4,;9.63,-31.9,;10.41,-33.23,;11.95,-33.23,;9.64,-34.58,;8.09,-34.58,;7.32,-33.24,;8.1,-31.91,;7.33,-30.57,)|
Show InChI InChI=1/C21H19F2N3O3S/c22-14-2-1-3-15(23)19(14)21-26-17(11-30-21)20(28)25-16-10-24-9-8-18(16)29-13-6-4-12(27)5-7-13/h1-3,8-13,27H,4-7H2,(H,25,28)/t12-,13-
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Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Inhibition of PIM1 (unknown origin)


Bioorg Med Chem Lett 25: 474-80 (2015)


Article DOI: 10.1016/j.bmcl.2014.12.041
BindingDB Entry DOI: 10.7270/Q2VQ34BW
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PIM


(Homo sapiens (Human))
BDBM50042866
PNG
(CHEMBL3354516)
Show SMILES Fc1cccc(F)c1-c1nc(cs1)C(=O)Nc1cnccc1OCC1CCOCC1
Show InChI InChI=1S/C21H19F2N3O3S/c22-14-2-1-3-15(23)19(14)21-26-17(12-30-21)20(27)25-16-10-24-7-4-18(16)29-11-13-5-8-28-9-6-13/h1-4,7,10,12-13H,5-6,8-9,11H2,(H,25,27)
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Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Inhibition of PIM1 (unknown origin)


Bioorg Med Chem Lett 25: 474-80 (2015)


Article DOI: 10.1016/j.bmcl.2014.12.041
BindingDB Entry DOI: 10.7270/Q2VQ34BW
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase pim-2


(Homo sapiens (Human))
BDBM50042868
PNG
(CHEMBL3354518)
Show SMILES Nc1sc(nc1C(=O)Nc1cnccc1O[C@H]1CCNC1)-c1c(F)cccc1F |r|
Show InChI InChI=1/C19H17F2N5O2S/c20-11-2-1-3-12(21)15(11)19-26-16(17(22)29-19)18(27)25-13-9-24-7-5-14(13)28-10-4-6-23-8-10/h1-3,5,7,9-10,23H,4,6,8,22H2,(H,25,27)/t10-/s2
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n/an/a 1n/an/an/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Inhibition of PIM2 (unknown origin)


Bioorg Med Chem Lett 25: 474-80 (2015)


Article DOI: 10.1016/j.bmcl.2014.12.041
BindingDB Entry DOI: 10.7270/Q2VQ34BW
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50352206
PNG
(CHEMBL1825089)
Show SMILES CS(=O)(=O)N(CCN1CCOCC1)c1ccc(Nc2ncc3cnn(C4CCCCCC4)c3n2)cc1
Show InChI InChI=1S/C25H35N7O3S/c1-36(33,34)31(13-12-30-14-16-35-17-15-30)22-10-8-21(9-11-22)28-25-26-18-20-19-27-32(24(20)29-25)23-6-4-2-3-5-7-23/h8-11,18-19,23H,2-7,12-17H2,1H3,(H,26,28,29)
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n/an/a 1n/an/an/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 using a fluorescent probe 7-methoxy-4-trifluoromethylcoumarin


Bioorg Med Chem Lett 21: 5633-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.129
BindingDB Entry DOI: 10.7270/Q2HM58VW
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase pim-3


(Homo sapiens (Human))
BDBM50042868
PNG
(CHEMBL3354518)
Show SMILES Nc1sc(nc1C(=O)Nc1cnccc1O[C@H]1CCNC1)-c1c(F)cccc1F |r|
Show InChI InChI=1/C19H17F2N5O2S/c20-11-2-1-3-12(21)15(11)19-26-16(17(22)29-19)18(27)25-13-9-24-7-5-14(13)28-10-4-6-23-8-10/h1-3,5,7,9-10,23H,4,6,8,22H2,(H,25,27)/t10-/s2
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Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Inhibition of PIM3 (unknown origin)


Bioorg Med Chem Lett 25: 474-80 (2015)


Article DOI: 10.1016/j.bmcl.2014.12.041
BindingDB Entry DOI: 10.7270/Q2VQ34BW
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase pim-3


(Homo sapiens (Human))
BDBM50042871
PNG
(CHEMBL3354521)
Show SMILES Fc1cccc(F)c1-c1cccc(n1)C(=O)Nc1cnccc1OC1CCNCC1
Show InChI InChI=1S/C22H20F2N4O2/c23-15-3-1-4-16(24)21(15)17-5-2-6-18(27-17)22(29)28-19-13-26-12-9-20(19)30-14-7-10-25-11-8-14/h1-6,9,12-14,25H,7-8,10-11H2,(H,28,29)
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Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Inhibition of PIM3 (unknown origin)


Bioorg Med Chem Lett 25: 474-80 (2015)


Article DOI: 10.1016/j.bmcl.2014.12.041
BindingDB Entry DOI: 10.7270/Q2VQ34BW
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PIM


(Homo sapiens (Human))
BDBM50042864
PNG
(CHEMBL3354514)
Show SMILES Fc1cccc(F)c1-c1nc(cs1)C(=O)Nc1cnccc1OC1CCCCC1
Show InChI InChI=1S/C21H19F2N3O2S/c22-14-7-4-8-15(23)19(14)21-26-17(12-29-21)20(27)25-16-11-24-10-9-18(16)28-13-5-2-1-3-6-13/h4,7-13H,1-3,5-6H2,(H,25,27)
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n/an/a 1n/an/an/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Inhibition of PIM1 (unknown origin)


Bioorg Med Chem Lett 25: 474-80 (2015)


Article DOI: 10.1016/j.bmcl.2014.12.041
BindingDB Entry DOI: 10.7270/Q2VQ34BW
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PIM


(Homo sapiens (Human))
BDBM50042868
PNG
(CHEMBL3354518)
Show SMILES Nc1sc(nc1C(=O)Nc1cnccc1O[C@H]1CCNC1)-c1c(F)cccc1F |r|
Show InChI InChI=1/C19H17F2N5O2S/c20-11-2-1-3-12(21)15(11)19-26-16(17(22)29-19)18(27)25-13-9-24-7-5-14(13)28-10-4-6-23-8-10/h1-3,5,7,9-10,23H,4,6,8,22H2,(H,25,27)/t10-/s2
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Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Inhibition of PIM1 (unknown origin)


Bioorg Med Chem Lett 25: 474-80 (2015)


Article DOI: 10.1016/j.bmcl.2014.12.041
BindingDB Entry DOI: 10.7270/Q2VQ34BW
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase pim-3


(Homo sapiens (Human))
BDBM50042863
PNG
(CHEMBL3354513)
Show SMILES Fc1cccc(F)c1-c1nc(cs1)C(=O)Nc1cnccc1OC1CCNCC1
Show InChI InChI=1S/C20H18F2N4O2S/c21-13-2-1-3-14(22)18(13)20-26-16(11-29-20)19(27)25-15-10-24-9-6-17(15)28-12-4-7-23-8-5-12/h1-3,6,9-12,23H,4-5,7-8H2,(H,25,27)
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n/an/a 1n/an/an/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Inhibition of PIM3 (unknown origin)


Bioorg Med Chem Lett 25: 474-80 (2015)


Article DOI: 10.1016/j.bmcl.2014.12.041
BindingDB Entry DOI: 10.7270/Q2VQ34BW
More data for this
Ligand-Target Pair
Integrin alpha-L/beta-2 (LFA-1)


(Homo sapiens (Human))
BDBM50263756
PNG
((E)-3-(4-(3-(1-ethylpiperidin-4-ylamino)phenylthio...)
Show SMILES CCN1CCC(CC1)Nc1cccc(Sc2ccc(\C=C\C(=O)N3CCOCC3)c(c2C(F)(F)F)C(F)(F)F)c1
Show InChI InChI=1S/C28H31F6N3O2S/c1-2-36-12-10-20(11-13-36)35-21-4-3-5-22(18-21)40-23-8-6-19(7-9-24(38)37-14-16-39-17-15-37)25(27(29,30)31)26(23)28(32,33)34/h3-9,18,20,35H,2,10-17H2,1H3/b9-7+
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n/an/a 1.40n/an/an/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Inhibition of recombinant LFA1/ICAM1-IG interaction (unknown origin) by time-resolved fluorimetry method


Bioorg Med Chem Lett 18: 5249-51 (2008)


Article DOI: 10.1016/j.bmcl.2008.08.061
BindingDB Entry DOI: 10.7270/Q2CV4HK0
More data for this
Ligand-Target Pair
Integrin alpha-L/beta-2 (LFA-1)


(Homo sapiens (Human))
BDBM50263711
PNG
((E)-1-morpholino-3-(4-(3-(piperidin-4-ylamino)phen...)
Show SMILES FC(F)(F)c1c(Sc2cccc(NC3CCNCC3)c2)ccc(\C=C\C(=O)N2CCOCC2)c1C(F)(F)F
Show InChI InChI=1S/C26H27F6N3O2S/c27-25(28,29)23-17(5-7-22(36)35-12-14-37-15-13-35)4-6-21(24(23)26(30,31)32)38-20-3-1-2-19(16-20)34-18-8-10-33-11-9-18/h1-7,16,18,33-34H,8-15H2/b7-5+
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Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Inhibition of recombinant LFA1/ICAM1-IG interaction (unknown origin) by time-resolved fluorimetry method


Bioorg Med Chem Lett 18: 5249-51 (2008)


Article DOI: 10.1016/j.bmcl.2008.08.061
BindingDB Entry DOI: 10.7270/Q2CV4HK0
More data for this
Ligand-Target Pair
Integrin alpha-L/beta-2 (LFA-1)


(Homo sapiens (Human))
BDBM50263710
PNG
((trans)-4-((3-(4-((E)-3-morpholino-3-oxoprop-1-eny...)
Show SMILES OC(=O)[C@H]1CC[C@H](CNc2cccc(Sc3ccc(\C=C\C(=O)N4CCOCC4)c(c3C(F)(F)F)C(F)(F)F)c2)CC1 |r,wU:3.2,wD:6.6,(-6.67,1.89,;-6.66,.35,;-7.99,-.43,;-5.32,-.42,;-3.99,.35,;-2.66,-.41,;-2.66,-1.95,;-1.32,-2.71,;-1.31,-4.25,;.02,-5.02,;.02,-6.57,;1.35,-7.34,;2.69,-6.57,;2.68,-5.02,;4.02,-4.24,;5.35,-5.01,;5.35,-6.54,;6.69,-7.31,;8.02,-6.53,;9.36,-7.29,;10.69,-6.52,;12.03,-7.28,;12.04,-8.82,;13.35,-6.5,;14.69,-7.27,;16.02,-6.5,;16.01,-4.96,;14.68,-4.19,;13.34,-4.97,;8,-4.99,;6.67,-4.23,;6.66,-2.69,;6.65,-1.14,;5.12,-2.7,;8.2,-2.68,;9.49,-4.58,;10.97,-4.18,;9.08,-3.1,;9.89,-6.07,;1.35,-4.25,;-3.98,-2.73,;-5.32,-1.96,)|
Show InChI InChI=1S/C29H30F6N2O4S/c30-28(31,32)25-19(9-11-24(38)37-12-14-41-15-13-37)8-10-23(26(25)29(33,34)35)42-22-3-1-2-21(16-22)36-17-18-4-6-20(7-5-18)27(39)40/h1-3,8-11,16,18,20,36H,4-7,12-15,17H2,(H,39,40)/b11-9+/t18-,20-
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Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Inhibition of recombinant LFA1/ICAM1-IG interaction (unknown origin) by time-resolved fluorimetry method


Bioorg Med Chem Lett 18: 5249-51 (2008)


Article DOI: 10.1016/j.bmcl.2008.08.061
BindingDB Entry DOI: 10.7270/Q2CV4HK0
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM31093
PNG
(4-[[7-[2,6-bis(fluoranyl)phenyl]-9-chloranyl-5H-py...)
Show SMILES OC(=O)c1ccc(Nc2ncc3CN=C(c4cc(Cl)ccc4-c3n2)c2c(F)cccc2F)cc1 |c:13|
Show InChI InChI=1S/C25H15ClF2N4O2/c26-15-6-9-17-18(10-15)23(21-19(27)2-1-3-20(21)28)29-11-14-12-30-25(32-22(14)17)31-16-7-4-13(5-8-16)24(33)34/h1-10,12H,11H2,(H,33,34)(H,30,31,32)
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n/an/a 1.5n/an/an/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Inhibition of aurora A kinase


Bioorg Med Chem Lett 22: 2070-4 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.019
BindingDB Entry DOI: 10.7270/Q2833T1N
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aurora kinase A


(Homo sapiens (Human))
BDBM50379503
PNG
(CHEMBL2012415)
Show SMILES Cn1cc(Nc2ncc3cnn([C@H]4C[C@@H]5C[C@@H]5C4)c3n2)cc1C(=O)N1CCC[C@@H]1CN1CCOCC1 |r|
Show InChI InChI=1S/C26H34N8O2/c1-31-15-20(12-23(31)25(35)33-4-2-3-21(33)16-32-5-7-36-8-6-32)29-26-27-13-19-14-28-34(24(19)30-26)22-10-17-9-18(17)11-22/h12-15,17-18,21-22H,2-11,16H2,1H3,(H,27,29,30)/t17-,18+,21-,22-/m1/s1
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n/an/a 1.5n/an/an/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Inhibition of aurora A kinase


Bioorg Med Chem Lett 22: 2070-4 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.019
BindingDB Entry DOI: 10.7270/Q2833T1N
More data for this
Ligand-Target Pair
Integrin alpha-L/beta-2 (LFA-1)


(Homo sapiens (Human))
BDBM50263548
PNG
((E)-3-(4-(3-aminophenylthio)-2,3-bis(trifluorometh...)
Show SMILES Nc1cccc(Sc2ccc(\C=C\C(=O)N3CCOCC3)c(c2C(F)(F)F)C(F)(F)F)c1
Show InChI InChI=1S/C21H18F6N2O2S/c22-20(23,24)18-13(5-7-17(30)29-8-10-31-11-9-29)4-6-16(19(18)21(25,26)27)32-15-3-1-2-14(28)12-15/h1-7,12H,8-11,28H2/b7-5+
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n/an/a 1.70n/an/an/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Inhibition of recombinant LFA1/ICAM1-IG interaction (unknown origin) by time-resolved fluorimetry method


Bioorg Med Chem Lett 18: 5249-51 (2008)


Article DOI: 10.1016/j.bmcl.2008.08.061
BindingDB Entry DOI: 10.7270/Q2CV4HK0
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Integrin alpha-L/beta-2 (LFA-1)


(Homo sapiens (Human))
BDBM50265320
PNG
((trans)-4-(2-(4-((E)-3-morpholino-3-oxoprop-1-enyl...)
Show SMILES OC(=O)[C@H]1CC[C@@H](CC1)Oc1ccccc1Sc1ccc(\C=C\C(=O)N2CCOCC2)c(c1C(F)(F)F)C(F)(F)F |r,wU:6.9,wD:3.2,(-4.33,-34.92,;-4.33,-36.46,;-5.66,-37.23,;-2.99,-37.23,;-2.99,-38.77,;-1.65,-39.54,;-.32,-38.77,;-.33,-37.23,;-1.65,-36.46,;1.02,-39.54,;1.02,-41.08,;-.31,-41.85,;-.31,-43.39,;1.03,-44.16,;2.36,-43.39,;2.36,-41.84,;3.69,-41.07,;5.03,-41.83,;5.02,-43.37,;6.36,-44.13,;7.69,-43.36,;9.03,-44.12,;10.36,-43.34,;11.7,-44.11,;13.03,-43.33,;11.7,-45.65,;10.37,-46.41,;10.37,-47.95,;11.71,-48.72,;13.04,-47.94,;13.04,-46.4,;7.68,-41.81,;6.35,-41.05,;6.33,-39.51,;6.32,-37.97,;4.79,-39.52,;7.87,-39.5,;9.01,-41.03,;10.34,-40.25,;9.79,-42.36,;9,-39.48,)|
Show InChI InChI=1S/C28H27F6NO5S/c29-27(30,31)24-17(8-12-23(36)35-13-15-39-16-14-35)7-11-22(25(24)28(32,33)34)41-21-4-2-1-3-20(21)40-19-9-5-18(6-10-19)26(37)38/h1-4,7-8,11-12,18-19H,5-6,9-10,13-16H2,(H,37,38)/b12-8+/t18-,19-
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n/an/a 1.80n/an/an/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Inhibition of recombinant LFA1/ICAM1-IG interaction (unknown origin) by time-resolved fluorimetry method


Bioorg Med Chem Lett 18: 5245-8 (2008)


Article DOI: 10.1016/j.bmcl.2008.08.062
BindingDB Entry DOI: 10.7270/Q23B5ZZ1
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50384171
PNG
(CHEMBL2029914)
Show SMILES CN1CCN(CC1)C(=O)c1cc(Nc2ncc3cc(-c4cnn(Cc5ccccc5)c4)n(C4CCCC4)c3n2)cn1C
Show InChI InChI=1S/C32H37N9O/c1-37-12-14-39(15-13-37)31(42)29-17-26(22-38(29)2)35-32-33-18-24-16-28(41(30(24)36-32)27-10-6-7-11-27)25-19-34-40(21-25)20-23-8-4-3-5-9-23/h3-5,8-9,16-19,21-22,27H,6-7,10-15,20H2,1-2H3,(H,33,35,36)
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n/an/a 2n/an/an/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Inhibition of aurora A kinase


Bioorg Med Chem Lett 22: 4033-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.085
BindingDB Entry DOI: 10.7270/Q24X58VK
More data for this
Ligand-Target Pair
Integrin alpha-L/beta-2 (LFA-1)


(Homo sapiens (Human))
BDBM50265147
PNG
((E)-1-morpholino-3-(4-(2-(piperidin-4-yloxy)phenyl...)
Show SMILES FC(F)(F)c1c(Sc2ccccc2OC2CCNCC2)ccc(\C=C\C(=O)N2CCOCC2)c1C(F)(F)F
Show InChI InChI=1S/C26H26F6N2O3S/c27-25(28,29)23-17(6-8-22(35)34-13-15-36-16-14-34)5-7-21(24(23)26(30,31)32)38-20-4-2-1-3-19(20)37-18-9-11-33-12-10-18/h1-8,18,33H,9-16H2/b8-6+
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Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Inhibition of recombinant LFA1/ICAM1-IG interaction (unknown origin) by time-resolved fluorimetry method


Bioorg Med Chem Lett 18: 5245-8 (2008)


Article DOI: 10.1016/j.bmcl.2008.08.062
BindingDB Entry DOI: 10.7270/Q23B5ZZ1
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase pim-3


(Homo sapiens (Human))
BDBM50042867
PNG
(CHEMBL3354517)
Show SMILES O[C@H]1CC[C@@H](CC1)Oc1ccncc1NC(=O)c1csc(n1)-c1c(F)cccc1F |r,wU:4.7,wD:1.0,(22.36,-34.59,;21.11,-33.68,;21.28,-32.14,;20.03,-31.23,;18.63,-31.87,;18.46,-33.4,;19.7,-34.3,;17.39,-30.97,;17.55,-29.44,;18.95,-28.81,;19.11,-27.27,;17.85,-26.37,;16.45,-27.01,;16.3,-28.53,;14.9,-29.16,;13.65,-28.26,;13.8,-26.73,;12.24,-28.89,;10.91,-28.13,;9.77,-29.16,;10.4,-30.57,;11.93,-30.4,;9.63,-31.9,;10.41,-33.23,;11.95,-33.23,;9.64,-34.58,;8.09,-34.58,;7.32,-33.24,;8.1,-31.91,;7.33,-30.57,)|
Show InChI InChI=1/C21H19F2N3O3S/c22-14-2-1-3-15(23)19(14)21-26-17(11-30-21)20(28)25-16-10-24-9-8-18(16)29-13-6-4-12(27)5-7-13/h1-3,8-13,27H,4-7H2,(H,25,28)/t12-,13-
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Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Inhibition of PIM3 (unknown origin)


Bioorg Med Chem Lett 25: 474-80 (2015)


Article DOI: 10.1016/j.bmcl.2014.12.041
BindingDB Entry DOI: 10.7270/Q2VQ34BW
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase pim-3


(Homo sapiens (Human))
BDBM50042861
PNG
(CHEMBL3354511)
Show SMILES Fc1cccc(F)c1-c1nc(cs1)C(=O)Nc1cnccc1O[C@H]1CCNC1 |r|
Show InChI InChI=1/C19H16F2N4O2S/c20-12-2-1-3-13(21)17(12)19-25-15(10-28-19)18(26)24-14-9-23-7-5-16(14)27-11-4-6-22-8-11/h1-3,5,7,9-11,22H,4,6,8H2,(H,24,26)/t11-/s2
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n/an/a 2n/an/an/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Inhibition of PIM3 (unknown origin)


Bioorg Med Chem Lett 25: 474-80 (2015)


Article DOI: 10.1016/j.bmcl.2014.12.041
BindingDB Entry DOI: 10.7270/Q2VQ34BW
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50384165
PNG
(CHEMBL2029908)
Show SMILES CN1CCN(CC1)C(=O)c1cc(Nc2ncc3cc(-c4cnco4)n(C4CCCC4)c3n2)cn1C
Show InChI InChI=1S/C25H30N8O2/c1-30-7-9-32(10-8-30)24(34)21-12-18(15-31(21)2)28-25-27-13-17-11-20(22-14-26-16-35-22)33(23(17)29-25)19-5-3-4-6-19/h11-16,19H,3-10H2,1-2H3,(H,27,28,29)
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n/an/a 2n/an/an/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Inhibition of aurora A kinase


Bioorg Med Chem Lett 22: 4033-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.085
BindingDB Entry DOI: 10.7270/Q24X58VK
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50384166
PNG
(CHEMBL2029909)
Show SMILES CN1CCN(CC1)C(=O)c1cc(Nc2ncc3cc(-c4cnn(C)c4)n(C4CCCC4)c3n2)cn1C
Show InChI InChI=1S/C26H33N9O/c1-31-8-10-34(11-9-31)25(36)23-13-20(17-32(23)2)29-26-27-14-18-12-22(19-15-28-33(3)16-19)35(24(18)30-26)21-6-4-5-7-21/h12-17,21H,4-11H2,1-3H3,(H,27,29,30)
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n/an/a 2n/an/an/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Inhibition of aurora A kinase


Bioorg Med Chem Lett 22: 4033-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.085
BindingDB Entry DOI: 10.7270/Q24X58VK
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50384167
PNG
(CHEMBL2029910)
Show SMILES CN1CCN(CC1)C(=O)c1cc(Nc2ncc3cc(-c4cncn4C)n(C4CCCC4)c3n2)cn1C
Show InChI InChI=1S/C26H33N9O/c1-31-8-10-34(11-9-31)25(36)22-13-19(16-32(22)2)29-26-28-14-18-12-21(23-15-27-17-33(23)3)35(24(18)30-26)20-6-4-5-7-20/h12-17,20H,4-11H2,1-3H3,(H,28,29,30)
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n/an/a 2n/an/an/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Inhibition of aurora A kinase


Bioorg Med Chem Lett 22: 4033-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.085
BindingDB Entry DOI: 10.7270/Q24X58VK
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50384168
PNG
(CHEMBL2029911)
Show SMILES CN1CCN(CC1)C(=O)c1cc(Nc2ncc3cc(-c4cnn(C)c4C)n(C4CCCC4)c3n2)cn1C
Show InChI InChI=1S/C27H35N9O/c1-18-22(16-29-34(18)4)23-13-19-15-28-27(31-25(19)36(23)21-7-5-6-8-21)30-20-14-24(33(3)17-20)26(37)35-11-9-32(2)10-12-35/h13-17,21H,5-12H2,1-4H3,(H,28,30,31)
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n/an/a 2n/an/an/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Inhibition of aurora A kinase


Bioorg Med Chem Lett 22: 4033-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.085
BindingDB Entry DOI: 10.7270/Q24X58VK
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50384169
PNG
(CHEMBL2029912)
Show SMILES CC(C)CCn1cc(cn1)-c1cc2cnc(Nc3cc(C(=O)N4CCN(C)CC4)n(C)c3)nc2n1C1CCCC1
Show InChI InChI=1S/C30H41N9O/c1-21(2)9-10-38-19-23(18-32-38)26-15-22-17-31-30(34-28(22)39(26)25-7-5-6-8-25)33-24-16-27(36(4)20-24)29(40)37-13-11-35(3)12-14-37/h15-21,25H,5-14H2,1-4H3,(H,31,33,34)
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n/an/a 2n/an/an/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Inhibition of aurora A kinase


Bioorg Med Chem Lett 22: 4033-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.085
BindingDB Entry DOI: 10.7270/Q24X58VK
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50379494
PNG
(CHEMBL2012406)
Show SMILES C[C@@H]1CCCN1C(=O)c1cc(Nc2ncc3cnn([C@H]4C[C@@H]5C[C@@H]5C4)c3n2)cn1C |r|
Show InChI InChI=1S/C22H27N7O/c1-13-4-3-5-28(13)21(30)19-9-17(12-27(19)2)25-22-23-10-16-11-24-29(20(16)26-22)18-7-14-6-15(14)8-18/h9-15,18H,3-8H2,1-2H3,(H,23,25,26)/t13-,14-,15+,18-/m1/s1
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Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Inhibition of aurora A kinase


Bioorg Med Chem Lett 22: 2070-4 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.019
BindingDB Entry DOI: 10.7270/Q2833T1N
More data for this
Ligand-Target Pair
Integrin alpha-L/beta-2 (LFA-1)


(Homo sapiens (Human))
BDBM50265190
PNG
((E)-1-morpholino-3-(4-(3-(tetrahydro-2H-thiopyran-...)
Show SMILES FC(F)(F)c1c(Sc2cccc(OC3CCSCC3)c2)ccc(\C=C\C(=O)N2CCOCC2)c1C(F)(F)F
Show InChI InChI=1S/C26H25F6NO3S2/c27-25(28,29)23-17(5-7-22(34)33-10-12-35-13-11-33)4-6-21(24(23)26(30,31)32)38-20-3-1-2-19(16-20)36-18-8-14-37-15-9-18/h1-7,16,18H,8-15H2/b7-5+
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n/an/a 2.10n/an/an/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Inhibition of recombinant LFA1/ICAM1-IG interaction (unknown origin) by time-resolved fluorimetry method


Bioorg Med Chem Lett 18: 5245-8 (2008)


Article DOI: 10.1016/j.bmcl.2008.08.062
BindingDB Entry DOI: 10.7270/Q23B5ZZ1
More data for this
Ligand-Target Pair
Integrin alpha-L/beta-2 (LFA-1)


(Homo sapiens (Human))
BDBM50263656
PNG
((trans)-4-(3-(4-((E)-3-morpholino-3-oxoprop-1-enyl...)
Show SMILES OC(=O)[C@H]1CC[C@@H](CC1)Nc1cccc(Sc2ccc(\C=C\C(=O)N3CCOCC3)c(c2C(F)(F)F)C(F)(F)F)c1 |r,wU:3.2,wD:6.9,(-5.01,-21.38,;-6.35,-22.15,;-7.68,-21.39,;-6.35,-23.69,;-5.01,-24.46,;-5.01,-26,;-6.34,-26.77,;-7.68,-26.01,;-7.68,-24.47,;-6.33,-28.31,;-5,-29.08,;-5,-30.63,;-3.66,-31.4,;-2.33,-30.62,;-2.33,-29.07,;-1,-28.3,;.34,-29.06,;.34,-30.6,;1.67,-31.36,;3,-30.59,;4.34,-31.35,;5.67,-30.57,;7.01,-31.33,;7.02,-32.87,;8.34,-30.55,;9.68,-31.33,;11,-30.56,;11,-29.02,;9.66,-28.25,;8.32,-29.03,;2.99,-29.04,;1.66,-28.28,;1.64,-26.74,;1.63,-25.2,;.1,-26.75,;3.18,-26.74,;4.47,-28.64,;5.96,-28.23,;4.07,-27.15,;4.88,-30.12,;-3.67,-28.31,)|
Show InChI InChI=1S/C28H28F6N2O4S/c29-27(30,31)24-17(7-11-23(37)36-12-14-40-15-13-36)6-10-22(25(24)28(32,33)34)41-21-3-1-2-20(16-21)35-19-8-4-18(5-9-19)26(38)39/h1-3,6-7,10-11,16,18-19,35H,4-5,8-9,12-15H2,(H,38,39)/b11-7+/t18-,19-
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n/an/a 2.40n/an/an/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Inhibition of recombinant LFA1/ICAM1-IG interaction (unknown origin) by time-resolved fluorimetry method


Bioorg Med Chem Lett 18: 5249-51 (2008)


Article DOI: 10.1016/j.bmcl.2008.08.061
BindingDB Entry DOI: 10.7270/Q2CV4HK0
More data for this
Ligand-Target Pair
Integrin alpha-L/beta-2 (LFA-1)


(Homo sapiens (Human))
BDBM50265149
PNG
((E)-1-morpholino-3-(4-(2-(tetrahydro-2H-pyran-4-yl...)
Show SMILES FC(F)(F)c1c(Sc2ccccc2OC2CCOCC2)ccc(\C=C\C(=O)N2CCOCC2)c1C(F)(F)F
Show InChI InChI=1S/C26H25F6NO4S/c27-25(28,29)23-17(6-8-22(34)33-11-15-36-16-12-33)5-7-21(24(23)26(30,31)32)38-20-4-2-1-3-19(20)37-18-9-13-35-14-10-18/h1-8,18H,9-16H2/b8-6+
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n/an/a 2.5n/an/an/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Inhibition of recombinant LFA1/ICAM1-IG interaction (unknown origin) by time-resolved fluorimetry method


Bioorg Med Chem Lett 18: 5245-8 (2008)


Article DOI: 10.1016/j.bmcl.2008.08.062
BindingDB Entry DOI: 10.7270/Q23B5ZZ1
More data for this
Ligand-Target Pair
Integrin alpha-L/beta-2 (LFA-1)


(Homo sapiens (Human))
BDBM50264778
PNG
((E)-1-morpholino-3-(4-(2-(pyridin-3-ylmethoxy)phen...)
Show SMILES FC(F)(F)c1c(Sc2ccccc2OCc2cccnc2)ccc(\C=C\C(=O)N2CCOCC2)c1C(F)(F)F
Show InChI InChI=1S/C27H22F6N2O3S/c28-26(29,30)24-19(8-10-23(36)35-12-14-37-15-13-35)7-9-22(25(24)27(31,32)33)39-21-6-2-1-5-20(21)38-17-18-4-3-11-34-16-18/h1-11,16H,12-15,17H2/b10-8+
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n/an/a 2.5n/an/an/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Inhibition of recombinant LFA1/ICAM1-IG interaction (unknown origin) by time-resolved fluorimetry method


Bioorg Med Chem Lett 18: 5245-8 (2008)


Article DOI: 10.1016/j.bmcl.2008.08.062
BindingDB Entry DOI: 10.7270/Q23B5ZZ1
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM50108775
PNG
(CHEMBL3596638)
Show SMILES CCN(CC)c1cc(ccc1N(C)C(=O)c1c(F)cccc1Cl)-c1cc(ccc1Cl)C(N)=O
Show InChI InChI=1S/C25H24Cl2FN3O2/c1-4-31(5-2)22-14-15(17-13-16(24(29)32)9-11-18(17)26)10-12-21(22)30(3)25(33)23-19(27)7-6-8-20(23)28/h6-14H,4-5H2,1-3H3,(H2,29,32)
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Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Inverse agonist activity at human recombinant GST-tagged RORgammat ligand binding domain assessed as effect on receptor-biotin tagged TRAP220 co-acti...


Bioorg Med Chem Lett 25: 2991-7 (2015)


BindingDB Entry DOI: 10.7270/Q2ZP47XQ
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))
BDBM50379497
PNG
(CHEMBL2012409)
Show SMILES Cn1cc(Nc2ncc3cnn([C@H]4C[C@@H]5C[C@@H]5C4)c3n2)cc1C(=O)N1CCC[C@H]1CO |r|
Show InChI InChI=1S/C22H27N7O2/c1-27-11-16(8-19(27)21(31)28-4-2-3-17(28)12-30)25-22-23-9-15-10-24-29(20(15)26-22)18-6-13-5-14(13)7-18/h8-11,13-14,17-18,30H,2-7,12H2,1H3,(H,23,25,26)/t13-,14+,17-,18-/m0/s1
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n/an/a 3n/an/an/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Inhibition of aurora B kinase


Bioorg Med Chem Lett 22: 2070-4 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.019
BindingDB Entry DOI: 10.7270/Q2833T1N
More data for this
Ligand-Target Pair
Integrin alpha-L/beta-2 (LFA-1)


(Homo sapiens (Human))
BDBM50265286
PNG
((cis)-4-(3-(4-((E)-3-morpholino-3-oxoprop-1-enyl)-...)
Show SMILES OC(=O)[C@@H]1CC[C@@H](CC1)Oc1cccc(Sc2ccc(\C=C\C(=O)N3CCOCC3)c(c2C(F)(F)F)C(F)(F)F)c1 |r,wU:6.9,3.2,(21.38,-20.02,;20.04,-20.78,;18.71,-20.01,;20.04,-22.33,;18.7,-23.1,;18.69,-24.64,;20.02,-25.41,;21.37,-24.64,;21.37,-23.11,;20.02,-26.95,;21.36,-27.72,;21.35,-29.26,;22.69,-30.04,;24.02,-29.26,;24.02,-27.71,;25.35,-26.94,;26.69,-27.7,;26.69,-29.24,;28.02,-30,;29.35,-29.23,;30.69,-29.99,;32.02,-29.21,;33.36,-29.98,;34.69,-29.2,;33.37,-31.52,;32.03,-32.28,;32.04,-33.82,;33.37,-34.59,;34.7,-33.81,;34.7,-32.27,;29.34,-27.68,;28.01,-26.92,;27.99,-25.38,;27.98,-23.84,;26.45,-25.39,;29.53,-25.38,;30.67,-26.9,;32,-26.12,;31.45,-28.23,;30.66,-25.36,;22.68,-26.95,)|
Show InChI InChI=1S/C28H27F6NO5S/c29-27(30,31)24-17(7-11-23(36)35-12-14-39-15-13-35)6-10-22(25(24)28(32,33)34)41-21-3-1-2-20(16-21)40-19-8-4-18(5-9-19)26(37)38/h1-3,6-7,10-11,16,18-19H,4-5,8-9,12-15H2,(H,37,38)/b11-7+/t18-,19+
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n/an/a 3n/an/an/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Inhibition of recombinant LFA1/ICAM1-IG interaction (unknown origin) by time-resolved fluorimetry method


Bioorg Med Chem Lett 18: 5245-8 (2008)


Article DOI: 10.1016/j.bmcl.2008.08.062
BindingDB Entry DOI: 10.7270/Q23B5ZZ1
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM50108782
PNG
(CHEMBL3596639)
Show SMILES CN(C(=O)c1c(F)cccc1Cl)c1ccc(cc1N1CCCCC1)-c1cc(ccc1Cl)C(N)=O
Show InChI InChI=1S/C26H24Cl2FN3O2/c1-31(26(34)24-20(28)6-5-7-21(24)29)22-11-9-16(15-23(22)32-12-3-2-4-13-32)18-14-17(25(30)33)8-10-19(18)27/h5-11,14-15H,2-4,12-13H2,1H3,(H2,30,33)
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Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Inverse agonist activity at human recombinant GST-tagged RORgammat ligand binding domain assessed as effect on receptor-biotin tagged TRAP220 co-acti...


Bioorg Med Chem Lett 25: 2991-7 (2015)


BindingDB Entry DOI: 10.7270/Q2ZP47XQ
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 1


(Homo sapiens (Human))
BDBM50384172
PNG
(CHEMBL2029900)
Show SMILES CN1CCN(CC1)C(=O)c1cc(Nc2ncc3cc(CN=O)n(C4CCCC4)c3n2)cn1C
Show InChI InChI=1S/C23H30N8O2/c1-28-7-9-30(10-8-28)22(32)20-12-17(15-29(20)2)26-23-24-13-16-11-19(14-25-33)31(21(16)27-23)18-5-3-4-6-18/h11-13,15,18H,3-10,14H2,1-2H3,(H,24,26,27)
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n/an/a 3n/an/an/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Inhibition of CDK1


Bioorg Med Chem Lett 22: 4033-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.085
BindingDB Entry DOI: 10.7270/Q24X58VK
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50379500
PNG
(CHEMBL2012412)
Show SMILES Cn1cc(Nc2ncc3cnn([C@H]4C[C@@H]5C[C@@H]5C4)c3n2)cc1C(=O)N1CCC[C@H]1CN1CCOCC1 |r|
Show InChI InChI=1S/C26H34N8O2/c1-31-15-20(12-23(31)25(35)33-4-2-3-21(33)16-32-5-7-36-8-6-32)29-26-27-13-19-14-28-34(24(19)30-26)22-10-17-9-18(17)11-22/h12-15,17-18,21-22H,2-11,16H2,1H3,(H,27,29,30)/t17-,18+,21-,22-/m0/s1
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n/an/a 3n/an/an/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Inhibition of aurora A kinase


Bioorg Med Chem Lett 22: 2070-4 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.019
BindingDB Entry DOI: 10.7270/Q2833T1N
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 1 (CDK1)


(Homo sapiens (Human))
BDBM50352202
PNG
(CHEMBL1825101)
Show SMILES CS(=O)(=O)N(CCN)c1ccc(Nc2ncc3cnn(C4CCCCCC4)c3n2)cn1
Show InChI InChI=1S/C20H28N8O2S/c1-31(29,30)27(11-10-21)18-9-8-16(14-22-18)25-20-23-12-15-13-24-28(19(15)26-20)17-6-4-2-3-5-7-17/h8-9,12-14,17H,2-7,10-11,21H2,1H3,(H,23,25,26)
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Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Inhibition of CDK1/Cyclin B assessed as phosphorylation of Z-lyte Peptide at 0.017 to 30 nM by FRET assay


Bioorg Med Chem Lett 21: 5633-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.129
BindingDB Entry DOI: 10.7270/Q2HM58VW
More data for this
Ligand-Target Pair
Integrin alpha-L/beta-2 (LFA-1)


(Homo sapiens (Human))
BDBM50263709
PNG
((cis)-4-((3-(4-((E)-3-morpholino-3-oxoprop-1-enyl)...)
Show SMILES OC(=O)[C@@H]1CC[C@H](CNc2cccc(Sc3ccc(\C=C\C(=O)N4CCOCC4)c(c3C(F)(F)F)C(F)(F)F)c2)CC1 |r,wD:6.6,3.2,(10.66,-44.2,;10.67,-45.74,;9.33,-46.52,;12.01,-46.51,;13.34,-45.74,;14.67,-46.5,;14.67,-48.04,;16.01,-48.81,;16.02,-50.35,;17.35,-51.12,;17.35,-52.66,;18.68,-53.43,;20.02,-52.66,;20.01,-51.11,;21.34,-50.33,;22.68,-51.1,;22.68,-52.63,;24.02,-53.4,;25.35,-52.62,;26.69,-53.39,;28.02,-52.61,;29.35,-53.37,;29.36,-54.91,;30.68,-52.59,;32.02,-53.36,;33.35,-52.59,;33.34,-51.05,;32.01,-50.29,;30.67,-51.06,;25.33,-51.08,;24,-50.32,;23.99,-48.78,;23.98,-47.23,;22.45,-48.79,;25.53,-48.77,;26.82,-50.67,;28.3,-50.27,;26.41,-49.19,;27.22,-52.16,;18.68,-50.34,;13.35,-48.82,;12.01,-48.05,)|
Show InChI InChI=1S/C29H30F6N2O4S/c30-28(31,32)25-19(9-11-24(38)37-12-14-41-15-13-37)8-10-23(26(25)29(33,34)35)42-22-3-1-2-21(16-22)36-17-18-4-6-20(7-5-18)27(39)40/h1-3,8-11,16,18,20,36H,4-7,12-15,17H2,(H,39,40)/b11-9+/t18-,20+
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n/an/a 3.20n/an/an/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Inhibition of recombinant LFA1/ICAM1-IG interaction (unknown origin) by time-resolved fluorimetry method


Bioorg Med Chem Lett 18: 5249-51 (2008)


Article DOI: 10.1016/j.bmcl.2008.08.061
BindingDB Entry DOI: 10.7270/Q2CV4HK0
More data for this
Ligand-Target Pair
Integrin alpha-L/beta-2 (LFA-1)


(Homo sapiens (Human))
BDBM50264881
PNG
((trans)-4-((3-(4-((E)-3-morpholino-3-oxoprop-1-eny...)
Show SMILES OC(=O)[C@H]1CC[C@H](COc2cccc(Sc3ccc(\C=C\C(=O)N4CCOCC4)c(c3C(F)(F)F)C(F)(F)F)c2)CC1 |r,wU:6.6,wD:3.2,(15.9,-38.84,;15.9,-40.38,;14.57,-41.15,;17.23,-41.15,;17.24,-42.7,;18.57,-43.46,;19.89,-42.69,;21.23,-43.46,;21.23,-45,;22.56,-45.77,;22.56,-47.32,;23.89,-48.09,;25.23,-47.32,;25.22,-45.77,;26.56,-44.99,;27.89,-45.76,;27.89,-47.29,;29.23,-48.06,;30.56,-47.28,;31.9,-48.04,;33.23,-47.27,;34.56,-48.03,;35.89,-47.25,;34.57,-49.57,;33.24,-50.34,;33.24,-51.87,;34.58,-52.64,;35.91,-51.87,;35.91,-50.32,;30.55,-45.73,;29.21,-44.97,;29.2,-43.43,;29.19,-41.89,;27.66,-43.45,;30.74,-43.43,;31.88,-44.95,;33.2,-44.17,;32.66,-46.28,;31.87,-43.41,;23.89,-45,;19.9,-41.15,;18.57,-40.38,)|
Show InChI InChI=1S/C29H29F6NO5S/c30-28(31,32)25-19(9-11-24(37)36-12-14-40-15-13-36)8-10-23(26(25)29(33,34)35)42-22-3-1-2-21(16-22)41-17-18-4-6-20(7-5-18)27(38)39/h1-3,8-11,16,18,20H,4-7,12-15,17H2,(H,38,39)/b11-9+/t18-,20-
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n/an/a 3.40n/an/an/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Inhibition of recombinant LFA1/ICAM1-IG interaction (unknown origin) by time-resolved fluorimetry method


Bioorg Med Chem Lett 18: 5245-8 (2008)


Article DOI: 10.1016/j.bmcl.2008.08.062
BindingDB Entry DOI: 10.7270/Q23B5ZZ1
More data for this
Ligand-Target Pair
Integrin alpha-L/beta-2 (LFA-1)


(Homo sapiens (Human))
BDBM50264879
PNG
((cis)-4-((3-(4-((E)-3-morpholino-3-oxoprop-1-enyl)...)
Show SMILES OC(=O)[C@@H]1CC[C@H](COc2cccc(Sc3ccc(\C=C\C(=O)N4CCOCC4)c(c3C(F)(F)F)C(F)(F)F)c2)CC1 |r,wU:6.6,3.2,(15.83,-23.61,;15.83,-25.15,;14.5,-25.93,;17.16,-25.92,;17.17,-27.47,;18.5,-28.23,;19.82,-27.46,;21.16,-28.23,;21.16,-29.77,;22.49,-30.54,;22.49,-32.09,;23.82,-32.86,;25.16,-32.09,;25.15,-30.54,;26.49,-29.76,;27.82,-30.53,;27.82,-32.06,;29.16,-32.83,;30.49,-32.05,;31.83,-32.81,;33.16,-32.04,;34.49,-32.8,;35.82,-32.02,;34.5,-34.34,;33.17,-35.11,;33.17,-36.64,;34.51,-37.41,;35.84,-36.64,;35.84,-35.09,;30.48,-30.5,;29.14,-29.75,;29.13,-28.21,;29.12,-26.66,;27.59,-28.22,;30.67,-28.2,;31.81,-29.72,;33.13,-28.94,;32.59,-31.05,;31.8,-28.18,;23.82,-29.77,;19.83,-25.92,;18.5,-25.15,)|
Show InChI InChI=1S/C29H29F6NO5S/c30-28(31,32)25-19(9-11-24(37)36-12-14-40-15-13-36)8-10-23(26(25)29(33,34)35)42-22-3-1-2-21(16-22)41-17-18-4-6-20(7-5-18)27(38)39/h1-3,8-11,16,18,20H,4-7,12-15,17H2,(H,38,39)/b11-9+/t18-,20+
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n/an/a 3.40n/an/an/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Inhibition of recombinant LFA1/ICAM1-IG interaction (unknown origin) by time-resolved fluorimetry method


Bioorg Med Chem Lett 18: 5245-8 (2008)


Article DOI: 10.1016/j.bmcl.2008.08.062
BindingDB Entry DOI: 10.7270/Q23B5ZZ1
More data for this
Ligand-Target Pair
Integrin alpha-L/beta-2 (LFA-1)


(Homo sapiens (Human))
BDBM50264876
PNG
((E)-1-morpholino-3-(4-(2-(pyridin-4-ylmethoxy)phen...)
Show SMILES FC(F)(F)c1c(Sc2ccccc2OCc2ccncc2)ccc(\C=C\C(=O)N2CCOCC2)c1C(F)(F)F
Show InChI InChI=1S/C27H22F6N2O3S/c28-26(29,30)24-19(6-8-23(36)35-13-15-37-16-14-35)5-7-22(25(24)27(31,32)33)39-21-4-2-1-3-20(21)38-17-18-9-11-34-12-10-18/h1-12H,13-17H2/b8-6+
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n/an/a 3.70n/an/an/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Inhibition of recombinant LFA1/ICAM1-IG interaction (unknown origin) by time-resolved fluorimetry method


Bioorg Med Chem Lett 18: 5245-8 (2008)


Article DOI: 10.1016/j.bmcl.2008.08.062
BindingDB Entry DOI: 10.7270/Q23B5ZZ1
More data for this
Ligand-Target Pair
Integrin alpha-L/beta-2 (LFA-1)


(Homo sapiens (Human))
BDBM50265148
PNG
((E)-1-morpholino-3-(4-(3-(piperidin-4-yloxy)phenyl...)
Show SMILES FC(F)(F)c1c(Sc2cccc(OC3CCNCC3)c2)ccc(\C=C\C(=O)N2CCOCC2)c1C(F)(F)F
Show InChI InChI=1S/C26H26F6N2O3S/c27-25(28,29)23-17(5-7-22(35)34-12-14-36-15-13-34)4-6-21(24(23)26(30,31)32)38-20-3-1-2-19(16-20)37-18-8-10-33-11-9-18/h1-7,16,18,33H,8-15H2/b7-5+
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n/an/a 3.90n/an/an/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Inhibition of recombinant LFA1/ICAM1-IG interaction (unknown origin) by time-resolved fluorimetry method


Bioorg Med Chem Lett 18: 5245-8 (2008)


Article DOI: 10.1016/j.bmcl.2008.08.062
BindingDB Entry DOI: 10.7270/Q23B5ZZ1
More data for this
Ligand-Target Pair
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