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Compile Data Set for Download or QSAR

Found 97 hits with Last Name = 'guckian' and Initial = 'km'   
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
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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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))
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))
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
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
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))
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)
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))
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
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))
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))
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))
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
Integrin alpha-L/beta-2 (LFA-1)


(Homo sapiens (Human))
BDBM50265285
PNG
((cis)-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:6.9,3.2,(-5.15,-20.16,;-5.15,-21.7,;-6.48,-22.47,;-3.81,-22.48,;-3.81,-24.02,;-2.47,-24.79,;-1.13,-24.02,;-1.14,-22.47,;-2.47,-21.71,;.2,-24.79,;.21,-26.33,;-1.12,-27.1,;-1.12,-28.64,;.21,-29.41,;1.55,-28.64,;1.54,-27.09,;2.87,-26.32,;4.21,-27.08,;4.21,-28.62,;5.54,-29.38,;6.88,-28.61,;8.21,-29.37,;9.54,-28.59,;10.88,-29.36,;12.21,-28.58,;10.89,-30.9,;9.55,-31.66,;9.56,-33.19,;10.89,-33.97,;12.23,-33.19,;12.22,-31.65,;6.87,-27.06,;5.53,-26.3,;5.52,-24.76,;5.51,-23.22,;3.98,-24.77,;7.06,-24.75,;8.19,-26.28,;9.52,-25.5,;8.97,-27.61,;8.18,-24.73,)|
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 4n/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))
BDBM50263596
PNG
((E)-3-(4-(3-(methylamino)phenylthio)-2,3-bis(trifl...)
Show SMILES CNc1cccc(Sc2ccc(\C=C\C(=O)N3CCOCC3)c(c2C(F)(F)F)C(F)(F)F)c1
Show InChI InChI=1S/C22H20F6N2O2S/c1-29-15-3-2-4-16(13-15)33-17-7-5-14(6-8-18(31)30-9-11-32-12-10-30)19(21(23,24)25)20(17)22(26,27)28/h2-8,13,29H,9-12H2,1H3/b8-6+
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n/an/a 4.40n/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))
BDBM50263708
PNG
((E)-1-morpholino-3-(4-(3-(tetrahydro-2H-pyran-4-yl...)
Show SMILES FC(F)(F)c1c(Sc2cccc(NC3CCOCC3)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)34-10-14-37-15-11-34)4-6-21(24(23)26(30,31)32)38-20-3-1-2-19(16-20)33-18-8-12-36-13-9-18/h1-7,16,18,33H,8-15H2/b7-5+
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n/an/a 5.40n/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))
BDBM50263707
PNG
((E)-3-{4-[3-(1-Methylene-1-oxo-hexahydro-1lambda*6...)
Show SMILES FC(F)(F)c1c(Sc2cccc(NC3CCS(=C)(=O)CC3)c2)ccc(\C=C\C(=O)N2CCOCC2)c1C(F)(F)F
Show InChI InChI=1S/C27H28F6N2O3S2/c1-40(37)15-9-19(10-16-40)34-20-3-2-4-21(17-20)39-22-7-5-18(6-8-23(36)35-11-13-38-14-12-35)24(26(28,29)30)25(22)27(31,32)33/h2-8,17,19,34H,1,9-16H2/b8-6+
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n/an/a 6n/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))
BDBM50263807
PNG
((E)-3-(4-(3-(1-acetylpiperidin-4-ylamino)phenylthi...)
Show SMILES CC(=O)N1CCC(CC1)Nc1cccc(Sc2ccc(\C=C\C(=O)N3CCOCC3)c(c2C(F)(F)F)C(F)(F)F)c1
Show InChI InChI=1S/C28H29F6N3O3S/c1-18(38)36-11-9-20(10-12-36)35-21-3-2-4-22(17-21)41-23-7-5-19(6-8-24(39)37-13-15-40-16-14-37)25(27(29,30)31)26(23)28(32,33)34/h2-8,17,20,35H,9-16H2,1H3/b8-6+
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n/an/a 7n/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))
BDBM50265106
PNG
((E)-3-(4-(2-(cyclohexyloxy)phenylthio)-2,3-bis(tri...)
Show SMILES FC(F)(F)c1c(Sc2ccccc2OC2CCCCC2)ccc(\C=C\C(=O)N2CCOCC2)c1C(F)(F)F
Show InChI InChI=1S/C27H27F6NO3S/c28-26(29,30)24-18(11-13-23(35)34-14-16-36-17-15-34)10-12-22(25(24)27(31,32)33)38-21-9-5-4-8-20(21)37-19-6-2-1-3-7-19/h4-5,8-13,19H,1-3,6-7,14-17H2/b13-11+
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n/an/a 8.90n/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
Integrin alpha-L/beta-2 (LFA-1)


(Homo sapiens (Human))
BDBM50265322
PNG
((E)-3-(4-(2-((1H-imidazol-4-yl)methoxy)phenylthio)...)
Show SMILES FC(F)(F)c1c(Sc2ccccc2OCc2cnc[nH]2)ccc(C=CC(=O)N2CCOCC2)c1C(F)(F)F |w:23.24|
Show InChI InChI=1S/C25H21F6N3O3S/c26-24(27,28)22-16(6-8-21(35)34-9-11-36-12-10-34)5-7-20(23(22)25(29,30)31)38-19-4-2-1-3-18(19)37-14-17-13-32-15-33-17/h1-8,13,15H,9-12,14H2,(H,32,33)
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n/an/a 9.5n/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))
BDBM50264753
PNG
((E)-1-morpholino-3-(4-(2-(pyridin-2-ylmethoxy)phen...)
Show SMILES FC(F)(F)c1c(Sc2ccccc2OCc2ccccn2)ccc(\C=C\C(=O)N2CCOCC2)c1C(F)(F)F
Show InChI InChI=1S/C27H22F6N2O3S/c28-26(29,30)24-18(9-11-23(36)35-13-15-37-16-14-35)8-10-22(25(24)27(31,32)33)39-21-7-2-1-6-20(21)38-17-19-5-3-4-12-34-19/h1-12H,13-17H2/b11-9+
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n/an/a 9.70n/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))
BDBM50265366
PNG
((E)-1-morpholino-3-(4-(2-(thiophen-2-ylmethoxy)phe...)
Show SMILES FC(F)(F)c1c(Sc2ccccc2OCc2cccs2)ccc(\C=C\C(=O)N2CCOCC2)c1C(F)(F)F
Show InChI InChI=1S/C26H21F6NO3S2/c27-25(28,29)23-17(8-10-22(34)33-11-13-35-14-12-33)7-9-21(24(23)26(30,31)32)38-20-6-2-1-5-19(20)36-16-18-4-3-15-37-18/h1-10,15H,11-14,16H2/b10-8+
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n/an/a 11n/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))
BDBM50265246
PNG
((E)-3-(4-(2-((cis)-4-methylcyclohexyloxy)phenylthi...)
Show SMILES C[C@H]1CC[C@H](CC1)Oc1ccccc1Sc1ccc(\C=C\C(=O)N2CCOCC2)c(c1C(F)(F)F)C(F)(F)F |r,wU:4.7,1.0,(-7.33,6.45,;-6,5.68,;-4.66,6.45,;-3.34,5.68,;-3.33,4.13,;-4.66,3.36,;-6,4.14,;-1.99,3.37,;-1.99,1.83,;-3.32,1.06,;-3.32,-.49,;-1.98,-1.26,;-.65,-.49,;-.65,1.06,;.68,1.84,;2.02,1.07,;2.01,-.46,;3.35,-1.23,;4.68,-.45,;6.02,-1.21,;7.35,-.44,;8.69,-1.2,;10.02,-.42,;8.69,-2.74,;7.36,-3.51,;7.36,-5.04,;8.7,-5.81,;10.03,-5.03,;10.03,-3.49,;4.67,1.1,;3.34,1.85,;3.32,3.39,;3.31,4.94,;1.78,3.38,;4.86,3.4,;6,1.88,;7.33,2.66,;6.78,.55,;5.99,3.42,)|
Show InChI InChI=1S/C28H29F6NO3S/c1-18-6-10-20(11-7-18)38-21-4-2-3-5-22(21)39-23-12-8-19(9-13-24(36)35-14-16-37-17-15-35)25(27(29,30)31)26(23)28(32,33)34/h2-5,8-9,12-13,18,20H,6-7,10-11,14-17H2,1H3/b13-9+/t18-,20+
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n/an/a 18n/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))
BDBM50265321
PNG
((trans)-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,wD:3.2,(22.2,-34.77,;20.86,-35.54,;19.53,-34.76,;20.85,-37.08,;19.52,-37.85,;19.51,-39.4,;20.84,-40.16,;22.18,-39.39,;22.19,-37.86,;20.84,-41.7,;22.17,-42.47,;22.17,-44.02,;23.5,-44.79,;24.84,-44.02,;24.84,-42.47,;26.17,-41.69,;27.5,-42.46,;27.5,-43.99,;28.84,-44.76,;30.17,-43.98,;31.51,-44.75,;32.84,-43.97,;34.18,-44.73,;35.51,-43.96,;34.18,-46.27,;32.85,-47.04,;32.85,-48.57,;34.19,-49.34,;35.52,-48.57,;35.52,-47.02,;30.16,-42.43,;28.82,-41.68,;28.81,-40.14,;28.8,-38.59,;27.27,-40.15,;30.35,-40.13,;31.49,-41.66,;32.81,-40.87,;32.27,-42.98,;31.48,-40.11,;23.5,-41.7,)|
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 18n/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))
BDBM50263655
PNG
((E)-3-(4-(3-(cyclobutylamino)phenylthio)-2,3-bis(t...)
Show SMILES FC(F)(F)c1c(Sc2cccc(NC3CCC3)c2)ccc(\C=C\C(=O)N2CCOCC2)c1C(F)(F)F
Show InChI InChI=1S/C25H24F6N2O2S/c26-24(27,28)22-16(8-10-21(34)33-11-13-35-14-12-33)7-9-20(23(22)25(29,30)31)36-19-6-2-5-18(15-19)32-17-3-1-4-17/h2,5-10,15,17,32H,1,3-4,11-14H2/b10-8+
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n/an/a 19n/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))
BDBM50263597
PNG
((E)-3-(4-(3-(dimethylamino)phenylthio)-2,3-bis(tri...)
Show SMILES CN(C)c1cccc(Sc2ccc(\C=C\C(=O)N3CCOCC3)c(c2C(F)(F)F)C(F)(F)F)c1
Show InChI InChI=1S/C23H22F6N2O2S/c1-30(2)16-4-3-5-17(14-16)34-18-8-6-15(7-9-19(32)31-10-12-33-13-11-31)20(22(24,25)26)21(18)23(27,28)29/h3-9,14H,10-13H2,1-2H3/b9-7+
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n/an/a 23n/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))
BDBM50265367
PNG
((E)-3-(4-(2-(benzyloxy)phenylthio)-2,3-bis(trifluo...)
Show SMILES FC(F)(F)c1c(Sc2ccccc2OCc2ccccc2)ccc(\C=C\C(=O)N2CCOCC2)c1C(F)(F)F
Show InChI InChI=1S/C28H23F6NO3S/c29-27(30,31)25-20(11-13-24(36)35-14-16-37-17-15-35)10-12-23(26(25)28(32,33)34)39-22-9-5-4-8-21(22)38-18-19-6-2-1-3-7-19/h1-13H,14-18H2/b13-11+
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n/an/a 24n/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))
BDBM50263598
PNG
((E)-3-(4-(3-(cyclohexylamino)phenylthio)-2,3-bis(t...)
Show SMILES FC(F)(F)c1c(Sc2cccc(NC3CCCCC3)c2)ccc(\C=C\C(=O)N2CCOCC2)c1C(F)(F)F
Show InChI InChI=1S/C27H28F6N2O2S/c28-26(29,30)24-18(10-12-23(36)35-13-15-37-16-14-35)9-11-22(25(24)27(31,32)33)38-21-8-4-7-20(17-21)34-19-5-2-1-3-6-19/h4,7-12,17,19,34H,1-3,5-6,13-16H2/b12-10+
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n/an/a 28n/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))
BDBM50265188
PNG
((E)-1-morpholino-3-(4-(3-(tetrahydro-2H-pyran-4-yl...)
Show SMILES FC(F)(F)c1c(Sc2cccc(OC3CCOCC3)c2)ccc(\C=C\C(=O)N2CCOCC2)c1C(F)(F)F
Show InChI InChI=1S/C26H25F6NO4S/c27-25(28,29)23-17(5-7-22(34)33-10-14-36-15-11-33)4-6-21(24(23)26(30,31)32)38-20-3-1-2-19(16-20)37-18-8-12-35-13-9-18/h1-7,16,18H,8-15H2/b7-5+
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n/an/a 34n/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))
BDBM50263599
PNG
((E)-3-(4-(3-(cyclopentylamino)phenylthio)-2,3-bis(...)
Show SMILES FC(F)(F)c1c(Sc2cccc(NC3CCCC3)c2)ccc(\C=C\C(=O)N2CCOCC2)c1C(F)(F)F
Show InChI InChI=1S/C26H26F6N2O2S/c27-25(28,29)23-17(9-11-22(35)34-12-14-36-15-13-34)8-10-21(24(23)26(30,31)32)37-20-7-3-6-19(16-20)33-18-4-1-2-5-18/h3,6-11,16,18,33H,1-2,4-5,12-15H2/b11-9+
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n/an/a 45n/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))
BDBM50263658
PNG
((cis/trans)-(E)-ethyl 4-(3-(4-(3-morpholino-3-oxop...)
Show SMILES CCOC(=O)C1CCC(CC1)Nc1cccc(Sc2ccc(\C=C\C(=O)N3CCOCC3)c(c2C(F)(F)F)C(F)(F)F)c1 |(-10.09,-33.58,;-8.75,-34.34,;-7.42,-33.57,;-6.09,-34.34,;-4.75,-33.57,;-6.08,-35.88,;-4.75,-36.65,;-4.74,-38.18,;-6.07,-38.96,;-7.41,-38.2,;-7.41,-36.66,;-6.07,-40.5,;-4.73,-41.27,;-4.73,-42.81,;-3.4,-43.58,;-2.06,-42.81,;-2.07,-41.26,;-.74,-40.49,;.6,-41.25,;.6,-42.79,;1.93,-43.55,;3.27,-42.78,;4.61,-43.54,;5.93,-42.76,;7.27,-43.52,;7.28,-45.06,;8.6,-42.74,;9.94,-43.52,;11.26,-42.75,;11.26,-41.2,;9.92,-40.44,;8.59,-41.21,;3.25,-41.23,;1.92,-40.47,;1.91,-38.93,;1.9,-37.39,;.37,-38.94,;3.45,-38.92,;4.74,-40.83,;6.22,-40.42,;4.33,-39.34,;5.14,-42.31,;-3.4,-40.5,)|
Show InChI InChI=1S/C30H32F6N2O4S/c1-2-42-28(40)20-6-10-21(11-7-20)37-22-4-3-5-23(18-22)43-24-12-8-19(9-13-25(39)38-14-16-41-17-15-38)26(29(31,32)33)27(24)30(34,35)36/h3-5,8-9,12-13,18,20-21,37H,2,6-7,10-11,14-17H2,1H3/b13-9+
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n/an/a 45n/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))
BDBM50265248
PNG
((E)-3-(4-(2-((trans)-4-methylcyclohexyloxy)phenylt...)
Show SMILES C[C@H]1CC[C@@H](CC1)Oc1ccccc1Sc1ccc(\C=C\C(=O)N2CCOCC2)c(c1C(F)(F)F)C(F)(F)F |r,wU:4.7,wD:1.0,(-6.83,-7.82,;-5.49,-8.59,;-5.49,-10.13,;-4.16,-10.91,;-2.82,-10.14,;-2.83,-8.59,;-4.16,-7.83,;-1.49,-10.9,;-1.48,-12.44,;-2.81,-13.21,;-2.81,-14.76,;-1.48,-15.53,;-.14,-14.76,;-.15,-13.21,;1.18,-12.43,;2.52,-13.2,;2.52,-14.73,;3.86,-15.5,;5.19,-14.72,;6.53,-15.49,;7.86,-14.71,;9.19,-15.47,;10.52,-14.7,;9.2,-17.01,;7.87,-17.78,;7.87,-19.31,;9.2,-20.08,;10.54,-19.31,;10.54,-17.76,;5.18,-13.17,;3.84,-12.42,;3.83,-10.88,;3.82,-9.33,;2.29,-10.89,;5.37,-10.87,;6.51,-12.4,;7.83,-11.61,;7.29,-13.72,;6.49,-10.85,)|
Show InChI InChI=1S/C28H29F6NO3S/c1-18-6-10-20(11-7-18)38-21-4-2-3-5-22(21)39-23-12-8-19(9-13-24(36)35-14-16-37-17-15-35)25(27(29,30)31)26(23)28(32,33)34/h2-5,8-9,12-13,18,20H,6-7,10-11,14-17H2,1H3/b13-9+/t18-,20-
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n/an/a 51n/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))
BDBM50264877
PNG
((E)-1-morpholino-3-(4-(3-(pyridin-4-ylmethoxy)phen...)
Show SMILES FC(F)(F)c1c(Sc2cccc(OCc3ccncc3)c2)ccc(\C=C\C(=O)N2CCOCC2)c1C(F)(F)F
Show InChI InChI=1S/C27H22F6N2O3S/c28-26(29,30)24-19(5-7-23(36)35-12-14-37-15-13-35)4-6-22(25(24)27(31,32)33)39-21-3-1-2-20(16-21)38-17-18-8-10-34-11-9-18/h1-11,16H,12-15,17H2/b7-5+
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n/an/a 52n/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))
BDBM50265189
PNG
((E)-1-morpholino-3-(4-(2-(tetrahydro-2H-thiopyran-...)
Show SMILES FC(F)(F)c1c(Sc2ccccc2OC2CCSCC2)ccc(\C=C\C(=O)N2CCOCC2)c1C(F)(F)F
Show InChI InChI=1S/C26H25F6NO3S2/c27-25(28,29)23-17(6-8-22(34)33-11-13-35-14-12-33)5-7-21(24(23)26(30,31)32)38-20-4-2-1-3-19(20)36-18-9-15-37-16-10-18/h1-8,18H,9-16H2/b8-6+
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n/an/a 55n/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))
BDBM50265365
PNG
((E)-3-(4-(3-((1H-imidazol-4-yl)methoxy)phenylthio)...)
Show SMILES FC(F)(F)c1c(Sc2cccc(OCc3cnc[nH]3)c2)ccc(C=CC(=O)N2CCOCC2)c1C(F)(F)F |w:23.24|
Show InChI InChI=1S/C25H21F6N3O3S/c26-24(27,28)22-16(5-7-21(35)34-8-10-36-11-9-34)4-6-20(23(22)25(29,30)31)38-19-3-1-2-18(12-19)37-14-17-13-32-15-33-17/h1-7,12-13,15H,8-11,14H2,(H,32,33)
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n/an/a 68n/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))
BDBM50264875
PNG
((E)-1-morpholino-3-(4-(3-(pyridin-3-ylmethoxy)phen...)
Show SMILES FC(F)(F)c1c(Sc2cccc(OCc3cccnc3)c2)ccc(\C=C\C(=O)N2CCOCC2)c1C(F)(F)F
Show InChI InChI=1S/C27H22F6N2O3S/c28-26(29,30)24-19(7-9-23(36)35-11-13-37-14-12-35)6-8-22(25(24)27(31,32)33)39-21-5-1-4-20(15-21)38-17-18-3-2-10-34-16-18/h1-10,15-16H,11-14,17H2/b9-7+
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n/an/a 69n/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))
BDBM50264754
PNG
((E)-1-morpholino-3-(4-(3-(pyridin-2-ylmethoxy)phen...)
Show SMILES FC(F)(F)c1c(Sc2cccc(OCc3ccccn3)c2)ccc(\C=C\C(=O)N2CCOCC2)c1C(F)(F)F
Show InChI InChI=1S/C27H22F6N2O3S/c28-26(29,30)24-18(8-10-23(36)35-12-14-37-15-13-35)7-9-22(25(24)27(31,32)33)39-21-6-3-5-20(16-21)38-17-19-4-1-2-11-34-19/h1-11,16H,12-15,17H2/b10-8+
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n/an/a 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))
BDBM50264752
PNG
((E)-3-(4-(3-(benzyloxy)phenylthio)-2,3-bis(trifluo...)
Show SMILES FC(F)(F)c1c(Sc2cccc(OCc3ccccc3)c2)ccc(\C=C\C(=O)N2CCOCC2)c1C(F)(F)F
Show InChI InChI=1S/C28H23F6NO3S/c29-27(30,31)25-20(10-12-24(36)35-13-15-37-16-14-35)9-11-23(26(25)28(32,33)34)39-22-8-4-7-21(17-22)38-18-19-5-2-1-3-6-19/h1-12,17H,13-16,18H2/b12-10+
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n/an/a 220n/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))
BDBM50265107
PNG
((E)-3-(4-(3-(cyclohexyloxy)phenylthio)-2,3-bis(tri...)
Show SMILES FC(F)(F)c1c(Sc2cccc(OC3CCCCC3)c2)ccc(\C=C\C(=O)N2CCOCC2)c1C(F)(F)F
Show InChI InChI=1S/C27H27F6NO3S/c28-26(29,30)24-18(10-12-23(35)34-13-15-36-16-14-34)9-11-22(25(24)27(31,32)33)38-21-8-4-7-20(17-21)37-19-5-2-1-3-6-19/h4,7-12,17,19H,1-3,5-6,13-16H2/b12-10+
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n/an/a 530n/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))
BDBM50265284
PNG
((E)-3-(4-(3-((trans)-4-methylcyclohexyloxy)phenylt...)
Show SMILES C[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:4.7,wD:1.0,(18.36,-6.91,;18.35,-8.45,;17.01,-9.21,;17.01,-10.76,;18.33,-11.53,;19.68,-10.76,;19.68,-9.22,;18.33,-13.07,;19.67,-13.84,;19.67,-15.38,;21,-16.15,;22.34,-15.38,;22.33,-13.83,;23.66,-13.05,;25,-13.82,;25,-15.36,;26.33,-16.12,;27.67,-15.35,;29,-16.11,;30.33,-15.33,;31.67,-16.09,;33,-15.32,;31.68,-17.63,;30.34,-18.4,;30.35,-19.93,;31.68,-20.7,;33.02,-19.93,;33.01,-18.38,;27.66,-13.8,;26.32,-13.04,;26.31,-11.5,;26.3,-9.96,;24.77,-11.51,;27.85,-11.49,;28.98,-13.02,;30.31,-12.23,;29.76,-14.34,;28.97,-11.47,;21,-13.07,)|
Show InChI InChI=1S/C28H29F6NO3S/c1-18-5-9-20(10-6-18)38-21-3-2-4-22(17-21)39-23-11-7-19(8-12-24(36)35-13-15-37-16-14-35)25(27(29,30)31)26(23)28(32,33)34/h2-4,7-8,11-12,17-18,20H,5-6,9-10,13-16H2,1H3/b12-8+/t18-,20-
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n/an/a 810n/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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