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Compile Data Set for Download or QSAR

Found 3 hits Enz. Inhib. hit(s) with Target = 'Integrin beta-2/Leukocyte adhesion glycoprotein LFA-1 alpha' and Ligand = 'BDBM50154476'   
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/Leukocyte adhesion glycoprotein LFA-1 alpha


(Homo sapiens (Human))
BDBM50154476
PNG
((R)-3-(4-Bromo-benzyl)-1-(3,5-dichloro-phenyl)-5-(...)
Show SMILES C[C@@]1(Cc2ccc(Br)cc2)C(=O)N(c2ncc(n12)S(=O)(=O)CCCO)c1cc(Cl)cc(Cl)c1
Show InChI InChI=1S/C22H20BrCl2N3O4S/c1-22(12-14-3-5-15(23)6-4-14)20(30)27(18-10-16(24)9-17(25)11-18)21-26-13-19(28(21)22)33(31,32)8-2-7-29/h3-6,9-11,13,29H,2,7-8,12H2,1H3/t22-/m1/s1
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PubMed
n/an/an/a 10n/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Dissociation constant for human Lymphocyte function associated antigen1 in LFA-1/ICAM-1 binding assay


J Med Chem 47: 5356-66 (2004)


Article DOI: 10.1021/jm049657b
BindingDB Entry DOI: 10.7270/Q2B857MB
More data for this
Ligand-Target Pair
Integrin beta-2/Leukocyte adhesion glycoprotein LFA-1 alpha


(Homo sapiens (Human))
BDBM50154476
PNG
((R)-3-(4-Bromo-benzyl)-1-(3,5-dichloro-phenyl)-5-(...)
Show SMILES C[C@@]1(Cc2ccc(Br)cc2)C(=O)N(c2ncc(n12)S(=O)(=O)CCCO)c1cc(Cl)cc(Cl)c1
Show InChI InChI=1S/C22H20BrCl2N3O4S/c1-22(12-14-3-5-15(23)6-4-14)20(30)27(18-10-16(24)9-17(25)11-18)21-26-13-19(28(21)22)33(31,32)8-2-7-29/h3-6,9-11,13,29H,2,7-8,12H2,1H3/t22-/m1/s1
PDB

UniProtKB/SwissProt

antibodypedia
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
n/an/an/a 10n/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Dissociation constant for human Lymphocyte function associated antigen 1 in LFA-1/ICAM-1 binding assay


J Med Chem 47: 5356-66 (2004)


Article DOI: 10.1021/jm049657b
BindingDB Entry DOI: 10.7270/Q2B857MB
More data for this
Ligand-Target Pair
Integrin beta-2/Leukocyte adhesion glycoprotein LFA-1 alpha


(Homo sapiens (Human))
BDBM50154476
PNG
((R)-3-(4-Bromo-benzyl)-1-(3,5-dichloro-phenyl)-5-(...)
Show SMILES C[C@@]1(Cc2ccc(Br)cc2)C(=O)N(c2ncc(n12)S(=O)(=O)CCCO)c1cc(Cl)cc(Cl)c1
Show InChI InChI=1S/C22H20BrCl2N3O4S/c1-22(12-14-3-5-15(23)6-4-14)20(30)27(18-10-16(24)9-17(25)11-18)21-26-13-19(28(21)22)33(31,32)8-2-7-29/h3-6,9-11,13,29H,2,7-8,12H2,1H3/t22-/m1/s1
PDB

UniProtKB/SwissProt

antibodypedia
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
n/an/an/a 100n/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Dissociation constant against human Lymphocyte function associated antigen1 in LFA-1/ICAM-1 binding assay


J Med Chem 47: 5356-66 (2004)


Article DOI: 10.1021/jm049657b
BindingDB Entry DOI: 10.7270/Q2B857MB
More data for this
Ligand-Target Pair