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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
Show InChI InChI=1/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
Show InChI InChI=1/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
Show InChI InChI=1/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
Show InChI InChI=1/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-1


(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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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-1


(Homo sapiens (Human))
BDBM50042867
PNG
(CHEMBL3354517)
Show SMILES O[C@H]1CC[C@@H](CC1)Oc1ccncc1NC(=O)c1csc(n1)-c1c(F)cccc1F
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-1


(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
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
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-1


(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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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-1


(Homo sapiens (Human))
BDBM50042868
PNG
(CHEMBL3354518)
Show SMILES Nc1sc(nc1C(=O)Nc1cnccc1O[C@H]1CCNC1)-c1c(F)cccc1F
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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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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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))
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
Show InChI InChI=1/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 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
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
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
Show InChI InChI=1/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-/s2
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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
Show InChI InChI=1/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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n/an/a 2n/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
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
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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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
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
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
Show InChI InChI=1/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-/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 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
Show InChI InChI=1/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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n/an/a 3n/an/an/an/an/an/a



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)


Article DOI: 10.1016/j.bmcl.2015.05.026
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
Show InChI InChI=1/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-/s2
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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
Show InChI InChI=1/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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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)


Article DOI: 10.1016/j.bmcl.2015.05.026
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
Show InChI InChI=1/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-/s2
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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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n/an/a 3n/an/an/an/an/an/a



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
Show InChI InChI=1/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
Show InChI InChI=1/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
Show InChI InChI=1/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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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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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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