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Compile Data Set for Download or QSAR

Found 23 hits Enz. Inhib. hit(s) with all data for entry = 50010790   
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))
BDBM50098759
PNG
(1-(4-Acetyl-piperazin-1-yl)-3-[3-chloro-4-(2-hydro...)
Show SMILES CC(=O)N1CCN(CC1)C(=O)\C=C\c1ccc(Sc2ccc3OC(CO)COc3c2)c(Cl)c1
Show InChI InChI=1S/C24H25ClN2O5S/c1-16(29)26-8-10-27(11-9-26)24(30)7-3-17-2-6-23(20(25)12-17)33-19-4-5-21-22(13-19)31-15-18(14-28)32-21/h2-7,12-13,18,28H,8-11,14-15H2,1H3/b7-3+
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Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of JY-8 cell adhesion via leukocyte function associated antigen 1 (LFA-1) to ICAM-1


J Med Chem 44: 1202-10 (2001)


BindingDB Entry DOI: 10.7270/Q22Z14TP
More data for this
Ligand-Target Pair
Integrin alpha-L/beta-2


(Homo sapiens (Human))
BDBM50098760
PNG
((E)-1-(4-Acetyl-piperazin-1-yl)-3-[3-chloro-4-(1H-...)
Show SMILES CC(=O)N1CCN(CC1)C(=O)\C=C\c1ccc(Sc2ccc3[nH]ccc3c2)c(Cl)c1
Show InChI InChI=1S/C23H22ClN3O2S/c1-16(28)26-10-12-27(13-11-26)23(29)7-3-17-2-6-22(20(24)14-17)30-19-4-5-21-18(15-19)8-9-25-21/h2-9,14-15,25H,10-13H2,1H3/b7-3+
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Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of JY-8 cell adhesion via leukocyte function associated antigen 1 (LFA-1) to ICAM-1, range (20-30)


J Med Chem 44: 1202-10 (2001)


BindingDB Entry DOI: 10.7270/Q22Z14TP
More data for this
Ligand-Target Pair
Integrin alpha-L/beta-2


(Homo sapiens (Human))
BDBM50098771
PNG
(1-(4-Acetyl-piperazin-1-yl)-3-[3-chloro-4-(1-methy...)
Show SMILES CC(=O)N1CCN(CC1)C(=O)\C=C\c1ccc(Sc2ccc3n(C)ccc3c2)c(Cl)c1
Show InChI InChI=1S/C24H24ClN3O2S/c1-17(29)27-11-13-28(14-12-27)24(30)8-4-18-3-7-23(21(25)15-18)31-20-5-6-22-19(16-20)9-10-26(22)2/h3-10,15-16H,11-14H2,1-2H3/b8-4+
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Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of JY-8 cell adhesion via leukocyte function associated antigen 1 (LFA-1) to ICAM-1


J Med Chem 44: 1202-10 (2001)


BindingDB Entry DOI: 10.7270/Q22Z14TP
More data for this
Ligand-Target Pair
Integrin alpha-L/beta-2


(Homo sapiens (Human))
BDBM50098770
PNG
((E)-1-(4-Acetyl-piperazin-1-yl)-3-[3-chloro-4-(2,3...)
Show SMILES CC(=O)N1CCN(CC1)C(=O)\C=C\c1ccc(Sc2ccc3OCCOc3c2)c(Cl)c1
Show InChI InChI=1S/C23H23ClN2O4S/c1-16(27)25-8-10-26(11-9-25)23(28)7-3-17-2-6-22(19(24)14-17)31-18-4-5-20-21(15-18)30-13-12-29-20/h2-7,14-15H,8-13H2,1H3/b7-3+
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Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of JY-8 cell adhesion via leukocyte function associated antigen 1 (LFA-1) to ICAM-1, range (30-60)


J Med Chem 44: 1202-10 (2001)


BindingDB Entry DOI: 10.7270/Q22Z14TP
More data for this
Ligand-Target Pair
Integrin alpha-L/beta-2


(Homo sapiens (Human))
BDBM50092956
PNG
(1-(4-Acetyl-piperazin-1-yl)-3-[4-(2-isopropyl-phen...)
Show SMILES CC(C)c1ccccc1Sc1ccc(\C=C\C(=O)N2CCN(CC2)C(C)=O)cc1[N+]([O-])=O
Show InChI InChI=1S/C24H27N3O4S/c1-17(2)20-6-4-5-7-22(20)32-23-10-8-19(16-21(23)27(30)31)9-11-24(29)26-14-12-25(13-15-26)18(3)28/h4-11,16-17H,12-15H2,1-3H3/b11-9+
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n/an/a 44n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of JY-8 cell adhesion via leukocyte function associated antigen 1 (LFA-1) to ICAM-1


J Med Chem 44: 1202-10 (2001)


BindingDB Entry DOI: 10.7270/Q22Z14TP
More data for this
Ligand-Target Pair
Integrin alpha-L/beta-2


(Homo sapiens (Human))
BDBM50098752
PNG
(1-(4-Acetyl-piperazin-1-yl)-3-{3-chloro-4-[1-(2-me...)
Show SMILES COCCn1ccc2cc(Sc3ccc(\C=C\C(=O)N4CCN(CC4)C(C)=O)cc3Cl)ccc12
Show InChI InChI=1S/C26H28ClN3O3S/c1-19(31)28-11-13-30(14-12-28)26(32)8-4-20-3-7-25(23(27)17-20)34-22-5-6-24-21(18-22)9-10-29(24)15-16-33-2/h3-10,17-18H,11-16H2,1-2H3/b8-4+
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Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of JY-8 cell adhesion via leukocyte function associated antigen 1 (LFA-1) to ICAM-1, range (30-60)


J Med Chem 44: 1202-10 (2001)


BindingDB Entry DOI: 10.7270/Q22Z14TP
More data for this
Ligand-Target Pair
Integrin alpha-L/beta-2


(Homo sapiens (Human))
BDBM50098757
PNG
(1-(4-Acetyl-piperazin-1-yl)-3-[3-chloro-4-(1-methy...)
Show SMILES CC(=O)N1CCN(CC1)C(=O)\C=C\c1ccc(Sc2cccc3ccn(C)c23)c(Cl)c1
Show InChI InChI=1S/C24H24ClN3O2S/c1-17(29)27-12-14-28(15-13-27)23(30)9-7-18-6-8-21(20(25)16-18)31-22-5-3-4-19-10-11-26(2)24(19)22/h3-11,16H,12-15H2,1-2H3/b9-7+
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Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of JY-8 cell adhesion via leukocyte function associated antigen 1 (LFA-1) to ICAM-1


J Med Chem 44: 1202-10 (2001)


BindingDB Entry DOI: 10.7270/Q22Z14TP
More data for this
Ligand-Target Pair
Integrin alpha-L/beta-2


(Homo sapiens (Human))
BDBM50098755
PNG
(1-(4-Acetyl-piperazin-1-yl)-3-[3-chloro-4-(3-dimet...)
Show SMILES CCn1cc(CN(C)C)c2cccc(Sc3ccc(\C=C\C(=O)N4CCN(CC4)C(C)=O)cc3Cl)c12
Show InChI InChI=1S/C28H33ClN4O2S/c1-5-31-19-22(18-30(3)4)23-7-6-8-26(28(23)31)36-25-11-9-21(17-24(25)29)10-12-27(35)33-15-13-32(14-16-33)20(2)34/h6-12,17,19H,5,13-16,18H2,1-4H3/b12-10+
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Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of JY-8 cell adhesion via leukocyte function associated antigen 1 (LFA-1) to ICAM-1, range (100-110)


J Med Chem 44: 1202-10 (2001)


BindingDB Entry DOI: 10.7270/Q22Z14TP
More data for this
Ligand-Target Pair
Integrin alpha-L/beta-2


(Homo sapiens (Human))
BDBM50098769
PNG
(1-(4-Acetyl-piperazin-1-yl)-3-[3-chloro-4-(5-ethox...)
Show SMILES CCOc1c(Sc2ccc(\C=C\C(=O)N3CCN(CC3)C(C)=O)cc2Cl)ccc2OCCOc12
Show InChI InChI=1S/C25H27ClN2O5S/c1-3-31-25-22(8-6-20-24(25)33-15-14-32-20)34-21-7-4-18(16-19(21)26)5-9-23(30)28-12-10-27(11-13-28)17(2)29/h4-9,16H,3,10-15H2,1-2H3/b9-5+
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Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of JY-8 cell adhesion via leukocyte function associated antigen 1 (LFA-1) to ICAM-1, range (90-100)


J Med Chem 44: 1202-10 (2001)


BindingDB Entry DOI: 10.7270/Q22Z14TP
More data for this
Ligand-Target Pair
Integrin alpha-L/beta-2


(Homo sapiens (Human))
BDBM50098768
PNG
(1-(4-Acetyl-piperazin-1-yl)-3-[4-(benzo[1,3]dioxol...)
Show SMILES CC(=O)N1CCN(CC1)C(=O)\C=C\c1ccc(Sc2ccc3OCOc3c2)c(Cl)c1
Show InChI InChI=1S/C22H21ClN2O4S/c1-15(26)24-8-10-25(11-9-24)22(27)7-3-16-2-6-21(18(23)12-16)30-17-4-5-19-20(13-17)29-14-28-19/h2-7,12-13H,8-11,14H2,1H3/b7-3+
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Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of JY-8 cell adhesion via leukocyte function associated antigen 1 (LFA-1) to ICAM-1, range (110-140)


J Med Chem 44: 1202-10 (2001)


BindingDB Entry DOI: 10.7270/Q22Z14TP
More data for this
Ligand-Target Pair
Integrin alpha-L/beta-2


(Homo sapiens (Human))
BDBM50098762
PNG
(1-(4-Acetyl-piperazin-1-yl)-3-[3-chloro-4-(1-ethyl...)
Show SMILES CCn1ccc2cccc(Sc3ccc(\C=C\C(=O)N4CCN(CC4)C(C)=O)cc3Cl)c12
Show InChI InChI=1S/C25H26ClN3O2S/c1-3-27-12-11-20-5-4-6-23(25(20)27)32-22-9-7-19(17-21(22)26)8-10-24(31)29-15-13-28(14-16-29)18(2)30/h4-12,17H,3,13-16H2,1-2H3/b10-8+
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Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of JY-8 cell adhesion via leukocyte function associated antigen 1 (LFA-1) to ICAM-1, range (120-140)


J Med Chem 44: 1202-10 (2001)


BindingDB Entry DOI: 10.7270/Q22Z14TP
More data for this
Ligand-Target Pair
Integrin alpha-L/beta-2


(Homo sapiens (Human))
BDBM50098754
PNG
(1-(4-Acetyl-piperazin-1-yl)-3-[3-chloro-4-(1H-indo...)
Show SMILES CC(=O)N1CCN(CC1)C(=O)\C=C\c1ccc(Sc2ccc3cc[nH]c3c2)c(Cl)c1
Show InChI InChI=1S/C23H22ClN3O2S/c1-16(28)26-10-12-27(13-11-26)23(29)7-3-17-2-6-22(20(24)14-17)30-19-5-4-18-8-9-25-21(18)15-19/h2-9,14-15,25H,10-13H2,1H3/b7-3+
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Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of JY-8 cell adhesion via leukocyte function associated antigen 1 (LFA-1) to ICAM-1


J Med Chem 44: 1202-10 (2001)


BindingDB Entry DOI: 10.7270/Q22Z14TP
More data for this
Ligand-Target Pair
Integrin alpha-L/beta-2


(Homo sapiens (Human))
BDBM50098764
PNG
((5-{4-[3-(4-Acetyl-piperazin-1-yl)-3-oxo-propenyl]...)
Show SMILES CC(=O)N1CCN(CC1)C(=O)\C=C\c1ccc(Sc2ccc3n(CC(O)=O)ccc3c2)c(Cl)c1
Show InChI InChI=1S/C25H24ClN3O4S/c1-17(30)27-10-12-28(13-11-27)24(31)7-3-18-2-6-23(21(26)14-18)34-20-4-5-22-19(15-20)8-9-29(22)16-25(32)33/h2-9,14-15H,10-13,16H2,1H3,(H,32,33)/b7-3+
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Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of JY-8 cell adhesion via leukocyte function associated antigen 1 (LFA-1) to ICAM-1, range (320-350)


J Med Chem 44: 1202-10 (2001)


BindingDB Entry DOI: 10.7270/Q22Z14TP
More data for this
Ligand-Target Pair
Integrin alpha-L/beta-2


(Homo sapiens (Human))
BDBM50098765
PNG
(1-(4-Acetyl-piperazin-1-yl)-3-[3-chloro-4-(3-dimet...)
Show SMILES CN(C)Cc1c[nH]c2ccc(Sc3ccc(\C=C\C(=O)N4CCN(CC4)C(C)=O)cc3Cl)cc12
Show InChI InChI=1S/C26H29ClN4O2S/c1-18(32)30-10-12-31(13-11-30)26(33)9-5-19-4-8-25(23(27)14-19)34-21-6-7-24-22(15-21)20(16-28-24)17-29(2)3/h4-9,14-16,28H,10-13,17H2,1-3H3/b9-5+
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Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of JY-8 cell adhesion via leukocyte function associated antigen 1 (LFA-1) to ICAM-1, range (370-470)


J Med Chem 44: 1202-10 (2001)


BindingDB Entry DOI: 10.7270/Q22Z14TP
More data for this
Ligand-Target Pair
Integrin alpha-L/beta-2


(Homo sapiens (Human))
BDBM50098753
PNG
(6-{4-[3-(4-Acetyl-piperazin-1-yl)-3-oxo-propenyl]-...)
Show SMILES CN(C)C(=O)C1COc2cc(Sc3ccc(\C=C\C(=O)N4CCN(CC4)C(C)=O)cc3Cl)ccc2O1
Show InChI InChI=1S/C26H28ClN3O5S/c1-17(31)29-10-12-30(13-11-29)25(32)9-5-18-4-8-24(20(27)14-18)36-19-6-7-21-22(15-19)34-16-23(35-21)26(33)28(2)3/h4-9,14-15,23H,10-13,16H2,1-3H3/b9-5+
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Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of JY-8 cell adhesion via leukocyte function associated antigen 1 (LFA-1) to ICAM-1


J Med Chem 44: 1202-10 (2001)


BindingDB Entry DOI: 10.7270/Q22Z14TP
More data for this
Ligand-Target Pair
Integrin alpha-L/beta-2


(Homo sapiens (Human))
BDBM50098756
PNG
(1-(4-Acetyl-piperazin-1-yl)-3-[3-chloro-4-(5-chlor...)
Show SMILES CCOc1c(Sc2ccc(\C=C\C(=O)N3CCN(CC3)C(C)=O)cc2Cl)cc(Cl)c2cccnc12
Show InChI InChI=1S/C26H25Cl2N3O3S/c1-3-34-26-23(16-20(27)19-5-4-10-29-25(19)26)35-22-8-6-18(15-21(22)28)7-9-24(33)31-13-11-30(12-14-31)17(2)32/h4-10,15-16H,3,11-14H2,1-2H3/b9-7+
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n/an/a 580n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of JY-8 cell adhesion via leukocyte function associated antigen 1 (LFA-1) to ICAM-1


J Med Chem 44: 1202-10 (2001)


BindingDB Entry DOI: 10.7270/Q22Z14TP
More data for this
Ligand-Target Pair
Integrin alpha-L/beta-2


(Homo sapiens (Human))
BDBM50098767
PNG
(5-{4-[3-(4-Acetyl-piperazin-1-yl)-3-oxo-propenyl]-...)
Show SMILES CC(=O)N1CCN(CC1)C(=O)C=Cc1ccc(Sc2cc3[nH]c(=O)[nH]c3cc2Cl)c(Cl)c1 |w:11.11|
Show InChI InChI=1S/C22H20Cl2N4O3S/c1-13(29)27-6-8-28(9-7-27)21(30)5-3-14-2-4-19(15(23)10-14)32-20-12-18-17(11-16(20)24)25-22(31)26-18/h2-5,10-12H,6-9H2,1H3,(H2,25,26,31)
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n/an/a 790n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of JY-8 cell adhesion via leukocyte function associated antigen 1 (LFA-1) to ICAM-1, range (728-860)


J Med Chem 44: 1202-10 (2001)


BindingDB Entry DOI: 10.7270/Q22Z14TP
More data for this
Ligand-Target Pair
Integrin alpha-L/beta-2


(Homo sapiens (Human))
BDBM50098761
PNG
(6-{4-[3-(4-Acetyl-piperazin-1-yl)-3-oxo-propenyl]-...)
Show SMILES CC(=O)N1CCN(CC1)C(=O)\C=C\c1ccc(Sc2ccc3OC(COc3c2)C(O)=O)c(Cl)c1
Show InChI InChI=1S/C24H23ClN2O6S/c1-15(28)26-8-10-27(11-9-26)23(29)7-3-16-2-6-22(18(25)12-16)34-17-4-5-19-20(13-17)32-14-21(33-19)24(30)31/h2-7,12-13,21H,8-11,14H2,1H3,(H,30,31)/b7-3+
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n/an/a 1.20E+3n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of JY-8 cell adhesion via leukocyte function associated antigen 1 (LFA-1) to ICAM-1


J Med Chem 44: 1202-10 (2001)


BindingDB Entry DOI: 10.7270/Q22Z14TP
More data for this
Ligand-Target Pair
Integrin alpha-L/beta-2


(Homo sapiens (Human))
BDBM50098758
PNG
(3-Chloro-4-(1-chloro-naphthalen-2-ylsulfanyl)-phen...)
Show SMILES Nc1ccc(Sc2ccc3ccccc3c2Cl)c(Cl)c1
Show InChI InChI=1S/C16H11Cl2NS/c17-13-9-11(19)6-8-14(13)20-15-7-5-10-3-1-2-4-12(10)16(15)18/h1-9H,19H2
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n/an/a 2.30E+3n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of JY-8 cell adhesion via leukocyte function associated antigen 1 (LFA-1) to ICAM-1


J Med Chem 44: 1202-10 (2001)


BindingDB Entry DOI: 10.7270/Q22Z14TP
More data for this
Ligand-Target Pair
Integrin alpha-L/beta-2


(Homo sapiens (Human))
BDBM50094702
PNG
(1H-indole | CHEMBL15844 | Indol | Indole, 7 | indo...)
Show SMILES c1cc2ccccc2[nH]1
Show InChI InChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H
PDB

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n/an/an/a 3.00E+5n/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of JY-8 cell adhesion via leukocyte function associated antigen 1 (LFA-1) to ICAM-1


J Med Chem 44: 1202-10 (2001)


BindingDB Entry DOI: 10.7270/Q22Z14TP
More data for this
Ligand-Target Pair
Integrin alpha-L/beta-2


(Homo sapiens (Human))
BDBM50098766
PNG
(2,3-Dihydro-benzo[1,4]dioxine | CHEMBL19452)
Show SMILES C1COc2ccccc2O1
Show InChI InChI=1S/C8H8O2/c1-2-4-8-7(3-1)9-5-6-10-8/h1-4H,5-6H2
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n/an/an/a 1.00E+7n/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of JY-8 cell adhesion via leukocyte function associated antigen 1 (LFA-1) to ICAM-1


J Med Chem 44: 1202-10 (2001)


BindingDB Entry DOI: 10.7270/Q22Z14TP
More data for this
Ligand-Target Pair
Integrin alpha-L/beta-2


(Homo sapiens (Human))
BDBM50098763
PNG
(1-Methyl-1H-indole | CHEMBL19912)
Show SMILES Cn1ccc2ccccc12
Show InChI InChI=1S/C9H9N/c1-10-7-6-8-4-2-3-5-9(8)10/h2-7H,1H3
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n/an/an/a 1.40E+6n/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of JY-8 cell adhesion via leukocyte function associated antigen 1 (LFA-1) to ICAM-1


J Med Chem 44: 1202-10 (2001)


BindingDB Entry DOI: 10.7270/Q22Z14TP
More data for this
Ligand-Target Pair
Integrin alpha-L/beta-2


(Homo sapiens (Human))
BDBM50098751
PNG
(Benzo[1,2,5]thiadiazole | CHEMBL283327)
Show SMILES c1ccc2nsnc2c1
Show InChI InChI=1S/C6H4N2S/c1-2-4-6-5(3-1)7-9-8-6/h1-4H
PDB

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n/an/an/a 8.00E+6n/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of JY-8 cell adhesion via leukocyte function associated antigen 1 (LFA-1) to ICAM-1


J Med Chem 44: 1202-10 (2001)


BindingDB Entry DOI: 10.7270/Q22Z14TP
More data for this
Ligand-Target Pair