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Compile Data Set for Download or QSAR

Found 31 hits Enz. Inhib. hit(s) with all data for entry = 50048497   
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
Phosphodiesterase 4


(Homo sapiens (Human))
BDBM14775
PNG
(3-(cyclopentyloxy)-N-(3,5-dichloropyridin-4-yl)-4-...)
Show SMILES COc1ccc(cc1OC1CCCC1)C(=O)Nc1c(Cl)cncc1Cl
Show InChI InChI=1S/C18H18Cl2N2O3/c1-24-15-7-6-11(8-16(15)25-12-4-2-3-5-12)18(23)22-17-13(19)9-21-10-14(17)20/h6-10,12H,2-5H2,1H3,(H,21,22,23)
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1.5n/an/an/an/an/an/an/an/a



Zambon Group

Curated by ChEMBL


Assay Description
Inhibition of human VCAM and Ramos cell VLA-4 interaction


Bioorg Med Chem Lett 11: 33-7 (2001)


BindingDB Entry DOI: 10.7270/Q2MS3VZ5
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Phosphodiesterase 4


(Homo sapiens (Human))
BDBM14361
PNG
((R,S)-Rolipram | 4-(3-cyclopentyloxy-4-methoxy-phe...)
Show SMILES COc1ccc(cc1OC1CCCC1)C1CNC(=O)C1
Show InChI InChI=1S/C16H21NO3/c1-19-14-7-6-11(12-9-16(18)17-10-12)8-15(14)20-13-4-2-3-5-13/h6-8,12-13H,2-5,9-10H2,1H3,(H,17,18)
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1.60n/an/an/an/an/an/an/an/a



Zambon Group

Curated by ChEMBL


Assay Description
Inhibition of human VCAM and Ramos cell VLA-4 interaction


Bioorg Med Chem Lett 11: 33-7 (2001)


BindingDB Entry DOI: 10.7270/Q2MS3VZ5
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Phosphodiesterase 4


(Homo sapiens (Human))
BDBM50218578
PNG
(CHEMBL79902)
Show SMILES COc1ccc2c(Cc3c(Cl)c[n+]([O-])cc3Cl)nnc(-c3nccs3)c2c1
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17n/an/an/an/an/an/an/an/a



Zambon Group

Curated by ChEMBL


Assay Description
Affinity for alpha4-beta1 integrin from HL60 cell lysate


Bioorg Med Chem Lett 11: 33-7 (2001)


BindingDB Entry DOI: 10.7270/Q2MS3VZ5
More data for this
Ligand-Target Pair
Phosphodiesterase 4


(Homo sapiens (Human))
BDBM50218586
PNG
(CHEMBL79471)
Show SMILES COc1ccc2c(Cc3c(Cl)cncc3Cl)nnc(-c3nccs3)c2c1
PDB
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KEGG

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34n/an/an/an/an/an/an/an/a



Zambon Group

Curated by ChEMBL




Bioorg Med Chem Lett 11: 33-7 (2001)


BindingDB Entry DOI: 10.7270/Q2MS3VZ5
More data for this
Ligand-Target Pair
Phosphodiesterase 4


(Homo sapiens (Human))
BDBM50346088
PNG
((1r,4r)-4-cyano-4-(3-(cyclopentyloxy)-4-methoxyphe...)
Show SMILES COc1ccc(cc1OC1CCCC1)[C@]1(CC[C@@H](CC1)C(O)=O)C#N |r,wU:17.22,14.25,(4.79,2.97,;3.46,3.74,;2.12,2.97,;.79,3.74,;-.54,2.97,;-.54,1.43,;.79,.66,;2.12,1.43,;3.46,.66,;3.46,-.88,;4.7,-1.79,;4.23,-3.25,;2.69,-3.25,;2.21,-1.79,;-1.88,.66,;-3.42,.71,;-4.23,-.6,;-3.51,-1.96,;-1.97,-2.01,;-1.16,-.7,;-4.33,-3.26,;-3.6,-4.62,;-5.87,-3.21,;-1.77,2.19,;-1.66,3.73,)|
Show InChI InChI=1S/C20H25NO4/c1-24-17-7-6-15(12-18(17)25-16-4-2-3-5-16)20(13-21)10-8-14(9-11-20)19(22)23/h6-7,12,14,16H,2-5,8-11H2,1H3,(H,22,23)/t14-,20-
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38n/an/an/an/an/an/an/an/a



Zambon Group

Curated by ChEMBL




Bioorg Med Chem Lett 11: 33-7 (2001)


BindingDB Entry DOI: 10.7270/Q2MS3VZ5
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Phosphodiesterase 4


(Homo sapiens (Human))
BDBM50218589
PNG
(CHEMBL79535)
Show SMILES COc1ccc2c(Cc3c(Cl)cncc3Cl)nnc(N3CCCC3)c2c1
PDB
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89n/an/an/an/an/an/an/an/a



Zambon Group

Curated by ChEMBL


Assay Description
Inhibition of alpha4-beta1 VCAM binding in Jurkat cell adhesion assay


Bioorg Med Chem Lett 11: 33-7 (2001)


BindingDB Entry DOI: 10.7270/Q2MS3VZ5
More data for this
Ligand-Target Pair
Phosphodiesterase 4


(Homo sapiens (Human))
BDBM50218260
PNG
(CHEMBL70391)
Show SMILES COc1ccc2c(Cc3c(Cl)cncc3Cl)nncc2c1OC1CCCC1
PDB
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149n/an/an/an/an/an/an/an/a



Zambon Group

Curated by ChEMBL




Bioorg Med Chem Lett 11: 33-7 (2001)


BindingDB Entry DOI: 10.7270/Q2MS3VZ5
More data for this
Ligand-Target Pair
Phosphodiesterase 4


(Homo sapiens (Human))
BDBM50218588
PNG
(CHEMBL312375)
Show SMILES COc1ccc2c(Cc3c(Cl)cncc3Cl)nnc(C#C)c2c1
PDB
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204n/an/an/an/an/an/an/an/a



Zambon Group

Curated by ChEMBL




Bioorg Med Chem Lett 11: 33-7 (2001)


BindingDB Entry DOI: 10.7270/Q2MS3VZ5
More data for this
Ligand-Target Pair
Phosphodiesterase 4


(Homo sapiens (Human))
BDBM50218580
PNG
(CHEMBL310387)
Show SMILES COc1ccc2c(Cc3c(Cl)cncc3Cl)nnc(-c3ccccc3)c2c1
PDB
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271n/an/an/an/an/an/an/an/a



Zambon Group

Curated by ChEMBL




Bioorg Med Chem Lett 11: 33-7 (2001)


BindingDB Entry DOI: 10.7270/Q2MS3VZ5
More data for this
Ligand-Target Pair
Phosphodiesterase 4


(Homo sapiens (Human))
BDBM50218583
PNG
(CHEMBL81364)
Show SMILES [#6]-[#6]-[#6](-[#6])-[#6](-[#7]-[#6](=O)-[#6](-[#8])-[#6]-c1ccc(-[#8])c(Cl)c1)-[#6](=O)-[#7]-1-[#6]-2-[#6]-[#6](-[#6]-[#6]-[#6]-2-[#6]-[#6]-1-[#6](=O)-[#7]-[#6]-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#8]S([#8])(=O)=O
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383n/an/an/an/an/an/an/an/a



Zambon Group

Curated by ChEMBL




Bioorg Med Chem Lett 11: 33-7 (2001)


BindingDB Entry DOI: 10.7270/Q2MS3VZ5
More data for this
Ligand-Target Pair
Phosphodiesterase 4


(Homo sapiens (Human))
BDBM50218587
PNG
(CHEMBL312322)
Show SMILES COc1ccc2c(Cc3c(Cl)cncc3Cl)nnc(Oc3ccccc3)c2c1
PDB
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436n/an/an/an/an/an/an/an/a



Zambon Group

Curated by ChEMBL




Bioorg Med Chem Lett 11: 33-7 (2001)


BindingDB Entry DOI: 10.7270/Q2MS3VZ5
More data for this
Ligand-Target Pair
Phosphodiesterase 4


(Homo sapiens (Human))
BDBM50218585
PNG
(CHEMBL3085289)
Show SMILES [#6]-[#6]-[#6](-[#6])-[#6](-[#7]-[#6](=O)-[#6](-[#8])-[#6]-c1ccc(-[#8])cc1)-[#6](=O)-[#7]-1-[#6]-2-[#6]-[#6](-[#6]-[#6]-[#6]-2-[#6]-[#6]-1-[#6](=O)-[#7]-[#6]-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#8]S([#8])(=O)=O
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452n/an/an/an/an/an/an/an/a



Zambon Group

Curated by ChEMBL




Bioorg Med Chem Lett 11: 33-7 (2001)


BindingDB Entry DOI: 10.7270/Q2MS3VZ5
More data for this
Ligand-Target Pair
Phosphodiesterase 4


(Homo sapiens (Human))
BDBM50218582
PNG
(CHEMBL123993)
Show SMILES NC(=N)N1CCC[C@H](NC(=O)C2CC3CCC(O)CC3N2C(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](O)Cc2ccc(OS(O)(=O)=O)cc2)C1O
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n/an/a 0n/an/an/an/an/an/a



Zambon Group

Curated by ChEMBL


Assay Description
Inhibition of human VCAM binding to VLA-4 of Ramos cells in ELISA


Bioorg Med Chem Lett 11: 33-7 (2001)


BindingDB Entry DOI: 10.7270/Q2MS3VZ5
More data for this
Ligand-Target Pair
Phosphodiesterase 4


(Homo sapiens (Human))
BDBM50218578
PNG
(CHEMBL79902)
Show SMILES COc1ccc2c(Cc3c(Cl)c[n+]([O-])cc3Cl)nnc(-c3nccs3)c2c1
PDB
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n/an/a 4n/an/an/an/an/an/a



Zambon Group

Curated by ChEMBL




Bioorg Med Chem Lett 11: 33-7 (2001)


BindingDB Entry DOI: 10.7270/Q2MS3VZ5
More data for this
Ligand-Target Pair
Phosphodiesterase 4


(Homo sapiens (Human))
BDBM50218590
PNG
(CHEMBL333428)
Show SMILES COc1ccc2c(Cc3c(Cl)cncc3Cl)nnc(N3CCCC3=O)c2c1
PDB
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n/an/a 6n/an/an/an/an/an/a



Zambon Group

Curated by ChEMBL




Bioorg Med Chem Lett 11: 33-7 (2001)


BindingDB Entry DOI: 10.7270/Q2MS3VZ5
More data for this
Ligand-Target Pair
Phosphodiesterase 4


(Homo sapiens (Human))
BDBM50218586
PNG
(CHEMBL79471)
Show SMILES COc1ccc2c(Cc3c(Cl)cncc3Cl)nnc(-c3nccs3)c2c1
PDB
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n/an/a 14n/an/an/an/an/an/a



Zambon Group

Curated by ChEMBL


Assay Description
Inhibition of human VCAM binding to VLA-4 of Ramos cells in ELISA


Bioorg Med Chem Lett 11: 33-7 (2001)


BindingDB Entry DOI: 10.7270/Q2MS3VZ5
More data for this
Ligand-Target Pair
Phosphodiesterase 4


(Homo sapiens (Human))
BDBM50218584
PNG
(CHEMBL332844)
Show SMILES COc1ccc2c(Cc3c(Cl)cncc3Cl)nnc(N3CCN(C)CC3)c2c1
PDB
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n/an/a 16n/an/an/an/an/an/a



Zambon Group

Curated by ChEMBL




Bioorg Med Chem Lett 11: 33-7 (2001)


BindingDB Entry DOI: 10.7270/Q2MS3VZ5
More data for this
Ligand-Target Pair
Phosphodiesterase 4


(Homo sapiens (Human))
BDBM50218591
PNG
(CHEMBL123550)
Show SMILES COc1ccc2c(Cc3c(Cl)cncc3Cl)nnc(CCCCc3ccccc3)c2c1
PDB
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n/an/a 19n/an/an/an/an/an/a



Zambon Group

Curated by ChEMBL




Bioorg Med Chem Lett 11: 33-7 (2001)


BindingDB Entry DOI: 10.7270/Q2MS3VZ5
More data for this
Ligand-Target Pair
Phosphodiesterase 4


(Homo sapiens (Human))
BDBM50218579
PNG
(CHEMBL123330)
Show SMILES CCCNc1nnc(Cc2c(Cl)cncc2Cl)c2ccc(OC)cc12
PDB
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n/an/a 19n/an/an/an/an/an/a



Zambon Group

Curated by ChEMBL




Bioorg Med Chem Lett 11: 33-7 (2001)


BindingDB Entry DOI: 10.7270/Q2MS3VZ5
More data for this
Ligand-Target Pair
Phosphodiesterase 4


(Homo sapiens (Human))
BDBM50218576
PNG
(CHEMBL123403)
Show SMILES CCc1nnc(Cc2c(Cl)cncc2Cl)c2ccc(OC)cc12
PDB
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n/an/a 23n/an/an/an/an/an/a



Zambon Group

Curated by ChEMBL




Bioorg Med Chem Lett 11: 33-7 (2001)


BindingDB Entry DOI: 10.7270/Q2MS3VZ5
More data for this
Ligand-Target Pair
Phosphodiesterase 4


(Homo sapiens (Human))
BDBM50218580
PNG
(CHEMBL310387)
Show SMILES COc1ccc2c(Cc3c(Cl)cncc3Cl)nnc(-c3ccccc3)c2c1
PDB
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n/an/a 37n/an/an/an/an/an/a



Zambon Group

Curated by ChEMBL




Bioorg Med Chem Lett 11: 33-7 (2001)


BindingDB Entry DOI: 10.7270/Q2MS3VZ5
More data for this
Ligand-Target Pair
Phosphodiesterase 4


(Homo sapiens (Human))
BDBM50218589
PNG
(CHEMBL79535)
Show SMILES COc1ccc2c(Cc3c(Cl)cncc3Cl)nnc(N3CCCC3)c2c1
PDB
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n/an/a 38n/an/an/an/an/an/a



Zambon Group

Curated by ChEMBL




Bioorg Med Chem Lett 11: 33-7 (2001)


BindingDB Entry DOI: 10.7270/Q2MS3VZ5
More data for this
Ligand-Target Pair
Phosphodiesterase 4


(Homo sapiens (Human))
BDBM50218581
PNG
(CHEMBL332514)
Show SMILES COc1ccc2c(Cc3c(Cl)cncc3Cl)nnc(N(C)C)c2c1
PDB
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n/an/a 39n/an/an/an/an/an/a



Zambon Group

Curated by ChEMBL




Bioorg Med Chem Lett 11: 33-7 (2001)


BindingDB Entry DOI: 10.7270/Q2MS3VZ5
More data for this
Ligand-Target Pair
Phosphodiesterase 4


(Homo sapiens (Human))
BDBM50218577
PNG
(CHEMBL80107)
Show SMILES COc1ccc2c(Cc3c(Cl)cncc3Cl)nnc(C#Cc3ccccc3)c2c1
PDB
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n/an/a 48n/an/an/an/an/an/a



Zambon Group

Curated by ChEMBL




Bioorg Med Chem Lett 11: 33-7 (2001)


BindingDB Entry DOI: 10.7270/Q2MS3VZ5
More data for this
Ligand-Target Pair
Phosphodiesterase 4


(Homo sapiens (Human))
BDBM50218260
PNG
(CHEMBL70391)
Show SMILES COc1ccc2c(Cc3c(Cl)cncc3Cl)nncc2c1OC1CCCC1
PDB
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n/an/a 53n/an/an/an/an/an/a



Zambon Group

Curated by ChEMBL




Bioorg Med Chem Lett 11: 33-7 (2001)


BindingDB Entry DOI: 10.7270/Q2MS3VZ5
More data for this
Ligand-Target Pair
Phosphodiesterase 4


(Homo sapiens (Human))
BDBM50346088
PNG
((1r,4r)-4-cyano-4-(3-(cyclopentyloxy)-4-methoxyphe...)
Show SMILES COc1ccc(cc1OC1CCCC1)[C@]1(CC[C@@H](CC1)C(O)=O)C#N |r,wU:17.22,14.25,(4.79,2.97,;3.46,3.74,;2.12,2.97,;.79,3.74,;-.54,2.97,;-.54,1.43,;.79,.66,;2.12,1.43,;3.46,.66,;3.46,-.88,;4.7,-1.79,;4.23,-3.25,;2.69,-3.25,;2.21,-1.79,;-1.88,.66,;-3.42,.71,;-4.23,-.6,;-3.51,-1.96,;-1.97,-2.01,;-1.16,-.7,;-4.33,-3.26,;-3.6,-4.62,;-5.87,-3.21,;-1.77,2.19,;-1.66,3.73,)|
Show InChI InChI=1S/C20H25NO4/c1-24-17-7-6-15(12-18(17)25-16-4-2-3-5-16)20(13-21)10-8-14(9-11-20)19(22)23/h6-7,12,14,16H,2-5,8-11H2,1H3,(H,22,23)/t14-,20-
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n/an/a 73n/an/an/an/an/an/a



Zambon Group

Curated by ChEMBL


Assay Description
Affinity for alpha4-beta1 integrin from HL60 cell lysate


Bioorg Med Chem Lett 11: 33-7 (2001)


BindingDB Entry DOI: 10.7270/Q2MS3VZ5
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Phosphodiesterase 4


(Homo sapiens (Human))
BDBM50218588
PNG
(CHEMBL312375)
Show SMILES COc1ccc2c(Cc3c(Cl)cncc3Cl)nnc(C#C)c2c1
PDB
MMDB

KEGG

UniProtKB/SwissProt

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n/an/a 93n/an/an/an/an/an/a



Zambon Group

Curated by ChEMBL




Bioorg Med Chem Lett 11: 33-7 (2001)


BindingDB Entry DOI: 10.7270/Q2MS3VZ5
More data for this
Ligand-Target Pair
Phosphodiesterase 4


(Homo sapiens (Human))
BDBM50218587
PNG
(CHEMBL312322)
Show SMILES COc1ccc2c(Cc3c(Cl)cncc3Cl)nnc(Oc3ccccc3)c2c1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
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n/an/a 132n/an/an/an/an/an/a



Zambon Group

Curated by ChEMBL


Assay Description
Inhibition of alphaM-beta2 mediated cell adhesion


Bioorg Med Chem Lett 11: 33-7 (2001)


BindingDB Entry DOI: 10.7270/Q2MS3VZ5
More data for this
Ligand-Target Pair
Phosphodiesterase 4


(Homo sapiens (Human))
BDBM50218583
PNG
(CHEMBL81364)
Show SMILES [#6]-[#6]-[#6](-[#6])-[#6](-[#7]-[#6](=O)-[#6](-[#8])-[#6]-c1ccc(-[#8])c(Cl)c1)-[#6](=O)-[#7]-1-[#6]-2-[#6]-[#6](-[#6]-[#6]-[#6]-2-[#6]-[#6]-1-[#6](=O)-[#7]-[#6]-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#8]S([#8])(=O)=O
PDB
MMDB

KEGG

UniProtKB/SwissProt

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n/an/a 241n/an/an/an/an/an/a



Zambon Group

Curated by ChEMBL


Assay Description
Inhibition of human VCAM binding to VLA-4 of Ramos cells in ELISA


Bioorg Med Chem Lett 11: 33-7 (2001)


BindingDB Entry DOI: 10.7270/Q2MS3VZ5
More data for this
Ligand-Target Pair
Phosphodiesterase 4


(Homo sapiens (Human))
BDBM14361
PNG
((R,S)-Rolipram | 4-(3-cyclopentyloxy-4-methoxy-phe...)
Show SMILES COc1ccc(cc1OC1CCCC1)C1CNC(=O)C1
Show InChI InChI=1S/C16H21NO3/c1-19-14-7-6-11(12-9-16(18)17-10-12)8-15(14)20-13-4-2-3-5-13/h6-8,12-13H,2-5,9-10H2,1H3,(H,17,18)
PDB
MMDB

KEGG

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Purchase

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PDB
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n/an/a 1.68E+3n/an/an/an/an/an/a



Zambon Group

Curated by ChEMBL




Bioorg Med Chem Lett 11: 33-7 (2001)


BindingDB Entry DOI: 10.7270/Q2MS3VZ5
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Phosphodiesterase 4


(Homo sapiens (Human))
BDBM50218585
PNG
(CHEMBL3085289)
Show SMILES [#6]-[#6]-[#6](-[#6])-[#6](-[#7]-[#6](=O)-[#6](-[#8])-[#6]-c1ccc(-[#8])cc1)-[#6](=O)-[#7]-1-[#6]-2-[#6]-[#6](-[#6]-[#6]-[#6]-2-[#6]-[#6]-1-[#6](=O)-[#7]-[#6]-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#8]S([#8])(=O)=O
PDB
MMDB

KEGG

UniProtKB/SwissProt

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n/an/a 1.52E+4n/an/an/an/an/an/a



Zambon Group

Curated by ChEMBL


Assay Description
Inhibition of human VCAM binding to VLA-4 of Ramos cells in ELISA


Bioorg Med Chem Lett 11: 33-7 (2001)


BindingDB Entry DOI: 10.7270/Q2MS3VZ5
More data for this
Ligand-Target Pair