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PubMed code 12565959

Compile data set for download or QSAR
Found 9 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Integrin beta-2/Intercellular adhesion molecule-1 /Leukocyte adhesion glycoprotein LFA-1 alpha


(Homo sapiens)
BDBM50123241
PNG
((S)-2-[(3S,5R)-3-Isobutyl-5-methyl-2-oxo-4-(2-quin...)
Show SMILES CC(C)C[C@@H]1N([C@H](C)CCN([C@@H](Cc2ccc3ccccc3c2)C(N)=O)C1=O)C(=O)Cc1cnc2ccccc2c1
Show InChI InChI=1S/C34H38N4O3/c1-22(2)16-31-34(41)37(30(33(35)40)19-24-12-13-26-8-4-5-9-27(26)17-24)15-14-23(3)38(31)32(39)20-25-18-28-10-6-7-11-29(28)36-21-25/h4-13,17-18,21-23,30-31H,14-16,19-20H2,1-3H3,(H2,35,40)/t23-,30+,31+/m1/s1
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n/an/a 70n/an/an/an/an/an/a



Novartis Institute for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of LFA-1/ICAM-1 interaction in ELISA


Bioorg Med Chem Lett 13: 499-502 (2003)


Article DOI: 10.1016/s0960-894x(02)00991-5
BindingDB Entry DOI: 10.7270/Q29K49K4
More data for this
Ligand-Target Pair
Integrin beta-2/Intercellular adhesion molecule-1 /Leukocyte adhesion glycoprotein LFA-1 alpha


(Homo sapiens)
BDBM50123239
PNG
((S)-2-[(3S,5R)-3-Isobutyl-5-methyl-2-oxo-4-(2-quin...)
Show SMILES CC(C)C[C@@H]1N([C@H](C)CCN([C@@H](Cc2ccc3ccccc3c2)C(N)=O)C1=O)C(=O)Cc1ccc2ncccc2c1
Show InChI InChI=1S/C34H38N4O3/c1-22(2)17-31-34(41)37(30(33(35)40)20-24-10-12-26-7-4-5-8-27(26)18-24)16-14-23(3)38(31)32(39)21-25-11-13-29-28(19-25)9-6-15-36-29/h4-13,15,18-19,22-23,30-31H,14,16-17,20-21H2,1-3H3,(H2,35,40)/t23-,30+,31+/m1/s1
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n/an/a 110n/an/an/an/an/an/a



Novartis Institute for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of LFA-1/ICAM-1 interaction in ELISA


Bioorg Med Chem Lett 13: 499-502 (2003)


Article DOI: 10.1016/s0960-894x(02)00991-5
BindingDB Entry DOI: 10.7270/Q29K49K4
More data for this
Ligand-Target Pair
Integrin beta-2/Intercellular adhesion molecule-1 /Leukocyte adhesion glycoprotein LFA-1 alpha


(Homo sapiens)
BDBM50123244
PNG
((S)-2-((3S,5R)-3-Isobutyl-5-methyl-2-oxo-4-phenyla...)
Show SMILES CC(C)C[C@@H]1N([C@H](C)CCN([C@@H](Cc2ccc3ccccc3c2)C(N)=O)C1=O)C(=O)Cc1ccccc1
Show InChI InChI=1S/C31H37N3O3/c1-21(2)17-28-31(37)33(16-15-22(3)34(28)29(35)20-23-9-5-4-6-10-23)27(30(32)36)19-24-13-14-25-11-7-8-12-26(25)18-24/h4-14,18,21-22,27-28H,15-17,19-20H2,1-3H3,(H2,32,36)/t22-,27+,28+/m1/s1
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n/an/a 750n/an/an/an/an/an/a



Novartis Institute for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of LFA-1/ICAM-1 interaction in ELISA


Bioorg Med Chem Lett 13: 499-502 (2003)


Article DOI: 10.1016/s0960-894x(02)00991-5
BindingDB Entry DOI: 10.7270/Q29K49K4
More data for this
Ligand-Target Pair
Integrin beta-2/Intercellular adhesion molecule-1 /Leukocyte adhesion glycoprotein LFA-1 alpha


(Homo sapiens)
BDBM50123237
PNG
((S)-2-[(3S,5R)-3-Isobutyl-5-methyl-2-oxo-4-(2-pyri...)
Show SMILES CC(C)C[C@@H]1N([C@H](C)CCN([C@@H](Cc2ccc3ccccc3c2)C(N)=O)C1=O)C(=O)Cc1ccncc1
Show InChI InChI=1S/C30H36N4O3/c1-20(2)16-27-30(37)33(15-12-21(3)34(27)28(35)19-22-10-13-32-14-11-22)26(29(31)36)18-23-8-9-24-6-4-5-7-25(24)17-23/h4-11,13-14,17,20-21,26-27H,12,15-16,18-19H2,1-3H3,(H2,31,36)/t21-,26+,27+/m1/s1
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n/an/a 970n/an/an/an/an/an/a



Novartis Institute for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of LFA-1/ICAM-1 interaction in ELISA


Bioorg Med Chem Lett 13: 499-502 (2003)


Article DOI: 10.1016/s0960-894x(02)00991-5
BindingDB Entry DOI: 10.7270/Q29K49K4
More data for this
Ligand-Target Pair
Integrin beta-2/Intercellular adhesion molecule-1 /Leukocyte adhesion glycoprotein LFA-1 alpha


(Homo sapiens)
BDBM50123242
PNG
((S)-2-{(3S,5R)-4-[2-(4-Bromo-phenyl)-acetyl]-3-iso...)
Show SMILES CC(C)C[C@@H]1N([C@H](C)CCN([C@@H](Cc2ccc3ccccc3c2)C(N)=O)C1=O)C(=O)Cc1ccc(Br)cc1
Show InChI InChI=1S/C31H36BrN3O3/c1-20(2)16-28-31(38)34(15-14-21(3)35(28)29(36)19-22-9-12-26(32)13-10-22)27(30(33)37)18-23-8-11-24-6-4-5-7-25(24)17-23/h4-13,17,20-21,27-28H,14-16,18-19H2,1-3H3,(H2,33,37)/t21-,27+,28+/m1/s1
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n/an/a 1.30E+3n/an/an/an/an/an/a



Novartis Institute for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of LFA-1/ICAM-1 interaction in ELISA


Bioorg Med Chem Lett 13: 499-502 (2003)


Article DOI: 10.1016/s0960-894x(02)00991-5
BindingDB Entry DOI: 10.7270/Q29K49K4
More data for this
Ligand-Target Pair
Integrin beta-2/Intercellular adhesion molecule-1 /Leukocyte adhesion glycoprotein LFA-1 alpha


(Homo sapiens)
BDBM50123240
PNG
((S)-2-[(3S,5R)-3-Isobutyl-5-methyl-4-(2-naphthalen...)
Show SMILES CC(C)C[C@@H]1N([C@H](C)CCN([C@@H](Cc2ccc3ccccc3c2)C(N)=O)C1=O)C(=O)Cc1ccc2ccccc2c1
Show InChI InChI=1S/C35H39N3O3/c1-23(2)18-32-35(41)37(31(34(36)40)21-25-12-14-27-8-4-6-10-29(27)19-25)17-16-24(3)38(32)33(39)22-26-13-15-28-9-5-7-11-30(28)20-26/h4-15,19-20,23-24,31-32H,16-18,21-22H2,1-3H3,(H2,36,40)/t24-,31+,32+/m1/s1
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n/an/a 2.00E+3n/an/an/an/an/an/a



Novartis Institute for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of LFA-1/ICAM-1 interaction in ELISA


Bioorg Med Chem Lett 13: 499-502 (2003)


Article DOI: 10.1016/s0960-894x(02)00991-5
BindingDB Entry DOI: 10.7270/Q29K49K4
More data for this
Ligand-Target Pair
Integrin beta-2/Intercellular adhesion molecule-1 /Leukocyte adhesion glycoprotein LFA-1 alpha


(Homo sapiens)
BDBM50123245
PNG
((S)-2-[(3S,5R)-3-Isobutyl-5-methyl-2-oxo-4-(2-quin...)
Show SMILES COC(=O)[C@H](Cc1ccc2ccccc2c1)N1CC[C@@H](C)N([C@@H](CC(C)C)C1=O)C(=O)Cc1ccc2ncccc2c1
Show InChI InChI=1S/C35H39N3O4/c1-23(2)18-31-34(40)37(32(35(41)42-4)21-25-11-13-27-8-5-6-9-28(27)19-25)17-15-24(3)38(31)33(39)22-26-12-14-30-29(20-26)10-7-16-36-30/h5-14,16,19-20,23-24,31-32H,15,17-18,21-22H2,1-4H3/t24-,31+,32+/m1/s1
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n/an/a 2.60E+3n/an/an/an/an/an/a



Novartis Institute for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of LFA-1/ICAM-1 interaction in ELISA


Bioorg Med Chem Lett 13: 499-502 (2003)


Article DOI: 10.1016/s0960-894x(02)00991-5
BindingDB Entry DOI: 10.7270/Q29K49K4
More data for this
Ligand-Target Pair
Integrin beta-2/Intercellular adhesion molecule-1 /Leukocyte adhesion glycoprotein LFA-1 alpha


(Homo sapiens)
BDBM50123243
PNG
((S)-2-[(3S,5R)-3-Isobutyl-5-methyl-4-(2-naphthalen...)
Show SMILES CC(C)C[C@@H]1N([C@H](C)CCN([C@@H](Cc2ccc3ccccc3c2)C(O)=O)C1=O)C(=O)Cc1ccc2ccccc2c1
Show InChI InChI=1S/C35H38N2O4/c1-23(2)18-31-34(39)36(32(35(40)41)21-25-12-14-27-8-4-6-10-29(27)19-25)17-16-24(3)37(31)33(38)22-26-13-15-28-9-5-7-11-30(28)20-26/h4-15,19-20,23-24,31-32H,16-18,21-22H2,1-3H3,(H,40,41)/t24-,31+,32+/m1/s1
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n/an/a>2.00E+4n/an/an/an/an/an/a



Novartis Institute for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of LFA-1/ICAM-1 interaction in ELISA


Bioorg Med Chem Lett 13: 499-502 (2003)


Article DOI: 10.1016/s0960-894x(02)00991-5
BindingDB Entry DOI: 10.7270/Q29K49K4
More data for this
Ligand-Target Pair
Integrin beta-2/Intercellular adhesion molecule-1 /Leukocyte adhesion glycoprotein LFA-1 alpha


(Homo sapiens)
BDBM50123238
PNG
((S)-2-[(S)-3-Isobutyl-5-methyl-4-(2-naphthalen-2-y...)
Show SMILES CC(C)C[C@@H]1N(C(C)CCN([C@H](C(N)=O)c2ccc3ccccc3c2)C1=O)C(=O)Cc1ccc2ccccc2c1
Show InChI InChI=1S/C34H37N3O3/c1-22(2)18-30-34(40)36(32(33(35)39)29-15-14-26-9-5-7-11-28(26)21-29)17-16-23(3)37(30)31(38)20-24-12-13-25-8-4-6-10-27(25)19-24/h4-15,19,21-23,30,32H,16-18,20H2,1-3H3,(H2,35,39)/t23?,30-,32-/m0/s1
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n/an/a>2.00E+4n/an/an/an/an/an/a



Novartis Institute for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of LFA-1/ICAM-1 interaction in ELISA


Bioorg Med Chem Lett 13: 499-502 (2003)


Article DOI: 10.1016/s0960-894x(02)00991-5
BindingDB Entry DOI: 10.7270/Q29K49K4
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%