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PubMed code 15686933

Compile data set for download or QSAR
Found 12 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Integrin alpha-L/beta-2


(Homo sapiens (Human))
BDBM50154496
PNG
((R)-5-(4-Bromo-benzyl)-3-(3,5-dichloro-phenyl)-1,5...)
Show SMILES CN1C(=O)N(C(=O)[C@@]1(C)Cc1ccc(Br)cc1)c1cc(Cl)cc(Cl)c1
Show InChI InChI=1S/C18H15BrCl2N2O2/c1-18(10-11-3-5-12(19)6-4-11)16(24)23(17(25)22(18)2)15-8-13(20)7-14(21)9-15/h3-9H,10H2,1-2H3/t18-/m1/s1
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n/an/a 26n/an/an/an/an/an/a



Cerep

Curated by ChEMBL


Assay Description
Inhibitory concentration against leukocyte function-associated antigen-1 in HSB-2 human lymphoblast and H1HeLa cell adhesion assay


Bioorg Med Chem Lett 15: 1161-4 (2005)


Article DOI: 10.1016/j.bmcl.2004.12.007
BindingDB Entry DOI: 10.7270/Q2NP23W2
More data for this
Ligand-Target Pair
Integrin alpha-L/beta-2


(Homo sapiens (Human))
BDBM50160927
PNG
((6S,7aS)-6-(4''-Bromo-biphenyl-3-ylmethoxy)-2-(3,5...)
Show SMILES Oc1c2C[C@@H](Cn2c(=O)n1-c1cc(Cl)cc(Cl)c1)OCc1cccc(c1)-c1ccc(Br)cc1
Show InChI InChI=1S/C25H19BrCl2N2O3/c26-18-6-4-16(5-7-18)17-3-1-2-15(8-17)14-33-22-12-23-24(31)30(25(32)29(23)13-22)21-10-19(27)9-20(28)11-21/h1-11,22,31H,12-14H2/t22-/m0/s1
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Cerep

Curated by ChEMBL


Assay Description
Inhibitory concentration against leukocyte function-associated antigen-1 in HSB-2 human lymphoblast and H1HeLa cell adhesion assay


Bioorg Med Chem Lett 15: 1161-4 (2005)


Article DOI: 10.1016/j.bmcl.2004.12.007
BindingDB Entry DOI: 10.7270/Q2NP23W2
More data for this
Ligand-Target Pair
Integrin alpha-L/beta-2


(Homo sapiens (Human))
BDBM50160919
PNG
((6S,7aS)-6-[(4''-Bromo-biphenyl-3-ylmethyl)-methyl...)
Show SMILES CN(Cc1cccc(c1)-c1ccc(Br)cc1)[C@H]1Cc2c(O)n(-c3cc(Cl)cc(Cl)c3)c(=O)n2C1
Show InChI InChI=1S/C26H22BrCl2N3O2/c1-30(14-16-3-2-4-18(9-16)17-5-7-19(27)8-6-17)23-13-24-25(33)32(26(34)31(24)15-23)22-11-20(28)10-21(29)12-22/h2-12,23,33H,13-15H2,1H3/t23-/m0/s1
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Cerep

Curated by ChEMBL


Assay Description
Inhibitory concentration against leukocyte function-associated antigen-1 in HSB-2 human lymphoblast and H1HeLa cell adhesion assay


Bioorg Med Chem Lett 15: 1161-4 (2005)


Article DOI: 10.1016/j.bmcl.2004.12.007
BindingDB Entry DOI: 10.7270/Q2NP23W2
More data for this
Ligand-Target Pair
Integrin alpha-L/beta-2


(Homo sapiens (Human))
BDBM50160925
PNG
(3''-{[(6S,7aS)-2-(3,5-Dichloro-phenyl)-1,3-dioxo-h...)
Show SMILES Oc1c2C[C@@H](Cn2c(=O)n1-c1cc(Cl)cc(Cl)c1)NCc1cccc(c1)-c1ccc(cc1)C#N
Show InChI InChI=1S/C26H20Cl2N4O2/c27-20-9-21(28)11-23(10-20)32-25(33)24-12-22(15-31(24)26(32)34)30-14-17-2-1-3-19(8-17)18-6-4-16(13-29)5-7-18/h1-11,22,30,33H,12,14-15H2/t22-/m0/s1
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Cerep

Curated by ChEMBL


Assay Description
Inhibitory concentration against leukocyte function-associated antigen-1 in HSB-2 human lymphoblast and H1HeLa cell adhesion assay


Bioorg Med Chem Lett 15: 1161-4 (2005)


Article DOI: 10.1016/j.bmcl.2004.12.007
BindingDB Entry DOI: 10.7270/Q2NP23W2
More data for this
Ligand-Target Pair
Integrin alpha-L/beta-2


(Homo sapiens (Human))
BDBM50160924
PNG
(3''-[(6S,7aS)-2-(3,5-Dichloro-phenyl)-1,3-dioxo-he...)
Show SMILES Oc1c2C[C@@H](Cn2c(=O)n1-c1cc(Cl)cc(Cl)c1)OCc1cccc(c1)-c1ccc(cc1)C#N
Show InChI InChI=1S/C26H19Cl2N3O3/c27-20-9-21(28)11-22(10-20)31-25(32)24-12-23(14-30(24)26(31)33)34-15-17-2-1-3-19(8-17)18-6-4-16(13-29)5-7-18/h1-11,23,32H,12,14-15H2/t23-/m0/s1
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Cerep

Curated by ChEMBL


Assay Description
Inhibitory concentration against leukocyte function-associated antigen-1 in HSB-2 human lymphoblast and H1HeLa cell adhesion assay


Bioorg Med Chem Lett 15: 1161-4 (2005)


Article DOI: 10.1016/j.bmcl.2004.12.007
BindingDB Entry DOI: 10.7270/Q2NP23W2
More data for this
Ligand-Target Pair
Integrin alpha-L/beta-2


(Homo sapiens (Human))
BDBM50160920
PNG
((6R,7aS)-6-(4''-Bromo-biphenyl-3-ylmethoxy)-2-(3,5...)
Show SMILES Oc1c2C[C@H](Cn2c(=O)n1-c1cc(Cl)cc(Cl)c1)OCc1cccc(c1)-c1ccc(Br)cc1
Show InChI InChI=1S/C25H19BrCl2N2O3/c26-18-6-4-16(5-7-18)17-3-1-2-15(8-17)14-33-22-12-23-24(31)30(25(32)29(23)13-22)21-10-19(27)9-20(28)11-21/h1-11,22,31H,12-14H2/t22-/m1/s1
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Cerep

Curated by ChEMBL


Assay Description
Inhibitory concentration against leukocyte function-associated antigen-1 in HSB-2 human lymphoblast and H1HeLa cell adhesion assay


Bioorg Med Chem Lett 15: 1161-4 (2005)


Article DOI: 10.1016/j.bmcl.2004.12.007
BindingDB Entry DOI: 10.7270/Q2NP23W2
More data for this
Ligand-Target Pair
Integrin alpha-L/beta-2


(Homo sapiens (Human))
BDBM50160929
PNG
((6S,7aS)-6-(4''-Bromo-biphenyl-3-ylmethylsulfanyl)...)
Show SMILES Oc1c2C[C@@H](Cn2c(=O)n1-c1cc(Cl)cc(Cl)c1)SCc1cccc(c1)-c1ccc(Br)cc1
Show InChI InChI=1S/C25H19BrCl2N2O2S/c26-18-6-4-16(5-7-18)17-3-1-2-15(8-17)14-33-22-12-23-24(31)30(25(32)29(23)13-22)21-10-19(27)9-20(28)11-21/h1-11,22,31H,12-14H2/t22-/m0/s1
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Cerep

Curated by ChEMBL


Assay Description
Inhibitory concentration against leukocyte function-associated antigen-1 in HSB-2 human lymphoblast and H1HeLa cell adhesion assay


Bioorg Med Chem Lett 15: 1161-4 (2005)


Article DOI: 10.1016/j.bmcl.2004.12.007
BindingDB Entry DOI: 10.7270/Q2NP23W2
More data for this
Ligand-Target Pair
Integrin alpha-L/beta-2


(Homo sapiens (Human))
BDBM50160923
PNG
((6S,7aS)-6-(4''-Bromo-biphenyl-4-yloxy)-2-(3,5-dic...)
Show SMILES Oc1c2C[C@@H](Cn2c(=O)n1-c1cc(Cl)cc(Cl)c1)Oc1ccc(cc1)-c1ccc(Br)cc1
Show InChI InChI=1S/C24H17BrCl2N2O3/c25-16-5-1-14(2-6-16)15-3-7-20(8-4-15)32-21-12-22-23(30)29(24(31)28(22)13-21)19-10-17(26)9-18(27)11-19/h1-11,21,30H,12-13H2/t21-/m0/s1
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Cerep

Curated by ChEMBL


Assay Description
Inhibitory concentration against leukocyte function-associated antigen-1 in HSB-2 human lymphoblast and H1HeLa cell adhesion assay


Bioorg Med Chem Lett 15: 1161-4 (2005)


Article DOI: 10.1016/j.bmcl.2004.12.007
BindingDB Entry DOI: 10.7270/Q2NP23W2
More data for this
Ligand-Target Pair
Integrin alpha-L/beta-2


(Homo sapiens (Human))
BDBM50160928
PNG
((6R,7aR)-6-(4''-Chloro-biphenyl-3-ylmethoxy)-2-(3,...)
Show SMILES Oc1c2C[C@H](Cn2c(=O)n1-c1cc(Cl)cc(Cl)c1)OCc1cccc(c1)-c1ccc(Cl)cc1
Show InChI InChI=1S/C25H19Cl3N2O3/c26-18-6-4-16(5-7-18)17-3-1-2-15(8-17)14-33-22-12-23-24(31)30(25(32)29(23)13-22)21-10-19(27)9-20(28)11-21/h1-11,22,31H,12-14H2/t22-/m1/s1
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Cerep

Curated by ChEMBL


Assay Description
Inhibitory concentration against leukocyte function-associated antigen-1 in HSB-2 human lymphoblast and H1HeLa cell adhesion assay


Bioorg Med Chem Lett 15: 1161-4 (2005)


Article DOI: 10.1016/j.bmcl.2004.12.007
BindingDB Entry DOI: 10.7270/Q2NP23W2
More data for this
Ligand-Target Pair
Integrin alpha-L/beta-2


(Homo sapiens (Human))
BDBM50160926
PNG
(3''-({[(6S,7aS)-2-(3,5-Dichloro-phenyl)-1,3-dioxo-...)
Show SMILES CCN(Cc1cccc(c1)-c1ccc(cc1)C#N)[C@H]1Cc2c(O)n(-c3cc(Cl)cc(Cl)c3)c(=O)n2C1
Show InChI InChI=1S/C28H24Cl2N4O2/c1-2-32(16-19-4-3-5-21(10-19)20-8-6-18(15-31)7-9-20)25-14-26-27(35)34(28(36)33(26)17-25)24-12-22(29)11-23(30)13-24/h3-13,25,35H,2,14,16-17H2,1H3/t25-/m0/s1
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Cerep

Curated by ChEMBL


Assay Description
Inhibitory concentration against leukocyte function-associated antigen-1 in HSB-2 human lymphoblast and H1HeLa cell adhesion assay


Bioorg Med Chem Lett 15: 1161-4 (2005)


Article DOI: 10.1016/j.bmcl.2004.12.007
BindingDB Entry DOI: 10.7270/Q2NP23W2
More data for this
Ligand-Target Pair
Integrin alpha-L/beta-2


(Homo sapiens (Human))
BDBM50160921
PNG
((6S,7aS)-6-(3''-Bromo-biphenyl-3-ylmethoxy)-2-(3,5...)
Show SMILES Oc1c2C[C@@H](Cn2c(=O)n1-c1cc(Cl)cc(Cl)c1)OCc1cccc(c1)-c1cccc(Br)c1
Show InChI InChI=1S/C25H19BrCl2N2O3/c26-18-6-2-5-17(8-18)16-4-1-3-15(7-16)14-33-22-12-23-24(31)30(25(32)29(23)13-22)21-10-19(27)9-20(28)11-21/h1-11,22,31H,12-14H2/t22-/m0/s1
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Cerep

Curated by ChEMBL


Assay Description
Inhibitory concentration against leukocyte function-associated antigen-1 in HSB-2 human lymphoblast and H1HeLa cell adhesion assay


Bioorg Med Chem Lett 15: 1161-4 (2005)


Article DOI: 10.1016/j.bmcl.2004.12.007
BindingDB Entry DOI: 10.7270/Q2NP23W2
More data for this
Ligand-Target Pair
Integrin alpha-L/beta-2


(Homo sapiens (Human))
BDBM50160920
PNG
((6R,7aS)-6-(4''-Bromo-biphenyl-3-ylmethoxy)-2-(3,5...)
Show SMILES Oc1c2C[C@H](Cn2c(=O)n1-c1cc(Cl)cc(Cl)c1)OCc1cccc(c1)-c1ccc(Br)cc1
Show InChI InChI=1S/C25H19BrCl2N2O3/c26-18-6-4-16(5-7-18)17-3-1-2-15(8-17)14-33-22-12-23-24(31)30(25(32)29(23)13-22)21-10-19(27)9-20(28)11-21/h1-11,22,31H,12-14H2/t22-/m1/s1
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Cerep

Curated by ChEMBL


Assay Description
Inhibitory concentration against leukocyte function-associated antigen-1 in HSB-2 human lymphoblast and H1HeLa cell adhesion assay


Bioorg Med Chem Lett 15: 1161-4 (2005)


Article DOI: 10.1016/j.bmcl.2004.12.007
BindingDB Entry DOI: 10.7270/Q2NP23W2
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%