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2 similar compounds to monomer 50117064

Compile data set for download or QSAR
Wt: 503.3
BDBM50117048
Wt: 569.8
BDBM50117073

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 4 hits for monomerid = 50117048,50117073   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50117073
PNG
((S)-2-(2-Chloro-4-methanesulfonyl-benzoylamino)-3-...)
Show SMILES CS(=O)(=O)c1ccc(C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cccc3Cl)cc2)C(O)=O)c(Cl)c1
Show InChI InChI=1S/C24H19Cl3N2O6S/c1-36(34,35)15-9-10-16(19(27)12-15)22(30)29-20(24(32)33)11-13-5-7-14(8-6-13)28-23(31)21-17(25)3-2-4-18(21)26/h2-10,12,20H,11H2,1H3,(H,28,31)(H,29,30)(H,32,33)/t20-/m0/s1
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n/an/a 9.5n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibitory binding concentration against VCAM/VLA-4 in Ramos.


Bioorg Med Chem Lett 12: 2479-82 (2002)


Article DOI: 10.1016/s0960-894x(02)00387-6
BindingDB Entry DOI: 10.7270/Q2V989C5
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50117073
PNG
((S)-2-(2-Chloro-4-methanesulfonyl-benzoylamino)-3-...)
Show SMILES CS(=O)(=O)c1ccc(C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cccc3Cl)cc2)C(O)=O)c(Cl)c1
Show InChI InChI=1S/C24H19Cl3N2O6S/c1-36(34,35)15-9-10-16(19(27)12-15)22(30)29-20(24(32)33)11-13-5-7-14(8-6-13)28-23(31)21-17(25)3-2-4-18(21)26/h2-10,12,20H,11H2,1H3,(H,28,31)(H,29,30)(H,32,33)/t20-/m0/s1
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Article
PubMed
n/an/a 0.25n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibitory binding concentration against VCAM/VLA-4 in ELISA.


Bioorg Med Chem Lett 12: 2479-82 (2002)


Article DOI: 10.1016/s0960-894x(02)00387-6
BindingDB Entry DOI: 10.7270/Q2V989C5
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50117048
PNG
((S)-3-[4-(2,6-Dichloro-benzoylamino)-phenyl]-2-(2-...)
Show SMILES CSc1ccccc1C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(O)=O
Show InChI InChI=1S/C24H20Cl2N2O4S/c1-33-20-8-3-2-5-16(20)22(29)28-19(24(31)32)13-14-9-11-15(12-10-14)27-23(30)21-17(25)6-4-7-18(21)26/h2-12,19H,13H2,1H3,(H,27,30)(H,28,29)(H,31,32)/t19-/m0/s1
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PubMed
n/an/a 0.400n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibitory binding concentration against VCAM/VLA-4 in Ramos.


Bioorg Med Chem Lett 12: 2479-82 (2002)


Article DOI: 10.1016/s0960-894x(02)00387-6
BindingDB Entry DOI: 10.7270/Q2V989C5
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50117048
PNG
((S)-3-[4-(2,6-Dichloro-benzoylamino)-phenyl]-2-(2-...)
Show SMILES CSc1ccccc1C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(O)=O
Show InChI InChI=1S/C24H20Cl2N2O4S/c1-33-20-8-3-2-5-16(20)22(29)28-19(24(31)32)13-14-9-11-15(12-10-14)27-23(30)21-17(25)6-4-7-18(21)26/h2-12,19H,13H2,1H3,(H,27,30)(H,28,29)(H,31,32)/t19-/m0/s1
PDB

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



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibitory binding concentration against VCAM/VLA-4 in ELISA.


Bioorg Med Chem Lett 12: 2479-82 (2002)


Article DOI: 10.1016/s0960-894x(02)00387-6
BindingDB Entry DOI: 10.7270/Q2V989C5
More data for this
Ligand-Target Pair