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Compile Data Set for Download or QSAR

Found 82 hits with Last Name = 'young' and Initial = 'dn'   
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
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50108325
PNG
((S)-3-(4-tert-Butoxy-phenyl)-2-{[(S)-1-(3,5-dichlo...)
Show SMILES CC(C)(C)Oc1ccc(C[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(O)=O)cc1
Show InChI InChI=1S/C24H28Cl2N2O6S/c1-24(2,3)34-18-8-6-15(7-9-18)11-20(23(30)31)27-22(29)21-5-4-10-28(21)35(32,33)19-13-16(25)12-17(26)14-19/h6-9,12-14,20-21H,4-5,10-11H2,1-3H3,(H,27,29)(H,30,31)/t20-,21-/m0/s1
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n/an/a 0.220n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of MadCAM-Ig binding to alpha-4 beta-7 integrin


Bioorg Med Chem Lett 12: 637-40 (2002)


BindingDB Entry DOI: 10.7270/Q2XD110X
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50109899
PNG
((R)-3-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-pyrro...)
Show SMILES CCOc1ccc(cc1)[C@@H](CC(O)=O)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1
Show InChI InChI=1S/C22H24Cl2N2O6S/c1-2-32-17-7-5-14(6-8-17)19(13-21(27)28)25-22(29)20-4-3-9-26(20)33(30,31)18-11-15(23)10-16(24)12-18/h5-8,10-12,19-20H,2-4,9,13H2,1H3,(H,25,29)(H,27,28)/t19-,20+/m1/s1
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n/an/a 0.270n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against alpha-4 beta-1 receptor (VLA-4) in human RPMI-8866 cells using [125I]-VCAM-Ig ligand


Bioorg Med Chem Lett 12: 611-4 (2002)


BindingDB Entry DOI: 10.7270/Q29P30Z0
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50108329
PNG
((S)-3-(4-tert-Butoxy-phenyl)-2-{[(S)-1-(3,5-dichlo...)
Show SMILES CC(C)(C)Oc1ccc(C[C@H](NC(=O)[C@]2(C)CCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(O)=O)cc1
Show InChI InChI=1S/C25H30Cl2N2O6S/c1-24(2,3)35-19-8-6-16(7-9-19)12-21(22(30)31)28-23(32)25(4)10-5-11-29(25)36(33,34)20-14-17(26)13-18(27)15-20/h6-9,13-15,21H,5,10-12H2,1-4H3,(H,28,32)(H,30,31)/t21-,25-/m0/s1
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n/an/a 0.270n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against very late antigen-4 (VLA-4) using VCAM-Ig ligand.


Bioorg Med Chem Lett 12: 637-40 (2002)


BindingDB Entry DOI: 10.7270/Q2XD110X
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50109991
PNG
((S)-2-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-pyrro...)
Show SMILES OC(=O)[C@H](Cc1ccc(cc1)[N+]([O-])=O)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1
Show InChI InChI=1S/C20H19Cl2N3O7S/c21-13-9-14(22)11-16(10-13)33(31,32)24-7-1-2-18(24)19(26)23-17(20(27)28)8-12-3-5-15(6-4-12)25(29)30/h3-6,9-11,17-18H,1-2,7-8H2,(H,23,26)(H,27,28)/t17-,18-/m0/s1
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n/an/a 0.300n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against very late antigen-4 (VLA-4) using VCAM-Ig ligand.


Bioorg Med Chem Lett 12: 637-40 (2002)


BindingDB Entry DOI: 10.7270/Q2XD110X
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50109908
PNG
((R)-3-(4-Cyclopropoxy-phenyl)-3-{[(S)-1-(3,5-dichl...)
Show SMILES OC(=O)C[C@@H](NC(=O)[C@@H]1CCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1)c1ccc(OC2CC2)cc1
Show InChI InChI=1S/C22H22Cl2N2O6S/c23-14-9-15(24)11-18(10-14)33(30,31)26-8-7-20(26)22(29)25-19(12-21(27)28)13-1-3-16(4-2-13)32-17-5-6-17/h1-4,9-11,17,19-20H,5-8,12H2,(H,25,29)(H,27,28)/t19-,20+/m1/s1
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n/an/a 0.310n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against alpha-4 beta-1 receptor (VLA-4) in human RPMI-8866 cells using [125I]-VCAM-Ig ligand


Bioorg Med Chem Lett 12: 611-4 (2002)


BindingDB Entry DOI: 10.7270/Q29P30Z0
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50109994
PNG
((S)-2-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-pyrro...)
Show SMILES OC(=O)[C@H](Cc1ccc(I)cc1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1
Show InChI InChI=1S/C20H19Cl2IN2O5S/c21-13-9-14(22)11-16(10-13)31(29,30)25-7-1-2-18(25)19(26)24-17(20(27)28)8-12-3-5-15(23)6-4-12/h3-6,9-11,17-18H,1-2,7-8H2,(H,24,26)(H,27,28)/t17-,18-/m0/s1
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n/an/a 0.330n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against very late antigen-4 (VLA-4) using VCAM-Ig ligand.


Bioorg Med Chem Lett 12: 637-40 (2002)


BindingDB Entry DOI: 10.7270/Q2XD110X
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50108335
PNG
((S)-2-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-pyrro...)
Show SMILES OC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1
Show InChI InChI=1S/C20H20Cl2N2O6S/c21-13-9-14(22)11-16(10-13)31(29,30)24-7-1-2-18(24)19(26)23-17(20(27)28)8-12-3-5-15(25)6-4-12/h3-6,9-11,17-18,25H,1-2,7-8H2,(H,23,26)(H,27,28)/t17-,18-/m0/s1
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n/an/a 0.340n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against very late antigen-4 (VLA-4) using VCAM-Ig ligand.


Bioorg Med Chem Lett 12: 637-40 (2002)


BindingDB Entry DOI: 10.7270/Q2XD110X
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50108321
PNG
((S)-2-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-pyrro...)
Show SMILES COc1ccc(C[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(O)=O)cc1
Show InChI InChI=1S/C21H22Cl2N2O6S/c1-31-16-6-4-13(5-7-16)9-18(21(27)28)24-20(26)19-3-2-8-25(19)32(29,30)17-11-14(22)10-15(23)12-17/h4-7,10-12,18-19H,2-3,8-9H2,1H3,(H,24,26)(H,27,28)/t18-,19-/m0/s1
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n/an/a 0.370n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against very late antigen-4 (VLA-4) using VCAM-Ig ligand.


Bioorg Med Chem Lett 12: 637-40 (2002)


BindingDB Entry DOI: 10.7270/Q2XD110X
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50109917
PNG
((R)-3-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-azeti...)
Show SMILES COc1ccc(cc1)[C@@H](CC(O)=O)NC(=O)[C@@H]1CCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1
Show InChI InChI=1S/C20H20Cl2N2O6S/c1-30-15-4-2-12(3-5-15)17(11-19(25)26)23-20(27)18-6-7-24(18)31(28,29)16-9-13(21)8-14(22)10-16/h2-5,8-10,17-18H,6-7,11H2,1H3,(H,23,27)(H,25,26)/t17-,18+/m1/s1
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n/an/a 0.390n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against alpha-4 beta-1 receptor (VLA-4) in human RPMI-8866 cells using [125I]-VCAM-Ig ligand


Bioorg Med Chem Lett 12: 611-4 (2002)


BindingDB Entry DOI: 10.7270/Q29P30Z0
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50109987
PNG
((S)-2-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-pyrro...)
Show SMILES CCc1ccc(C[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(O)=O)cc1
Show InChI InChI=1S/C22H24Cl2N2O5S/c1-2-14-5-7-15(8-6-14)10-19(22(28)29)25-21(27)20-4-3-9-26(20)32(30,31)18-12-16(23)11-17(24)13-18/h5-8,11-13,19-20H,2-4,9-10H2,1H3,(H,25,27)(H,28,29)/t19-,20-/m0/s1
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n/an/a 0.440n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against very late antigen-4 (VLA-4) using VCAM-Ig ligand.


Bioorg Med Chem Lett 12: 637-40 (2002)


BindingDB Entry DOI: 10.7270/Q2XD110X
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50109965
PNG
((S)-2-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-pyrro...)
Show SMILES OC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1
Show InChI InChI=1S/C20H19Cl2FN2O5S/c21-13-9-14(22)11-16(10-13)31(29,30)25-7-1-2-18(25)19(26)24-17(20(27)28)8-12-3-5-15(23)6-4-12/h3-6,9-11,17-18H,1-2,7-8H2,(H,24,26)(H,27,28)/t17-,18-/m0/s1
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n/an/a 0.480n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against very late antigen-4 (VLA-4) using VCAM-Ig ligand.


Bioorg Med Chem Lett 12: 637-40 (2002)


BindingDB Entry DOI: 10.7270/Q2XD110X
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50109993
PNG
((S)-2-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-pyrro...)
Show SMILES OC(=O)[C@H](Cc1ccc(F)c(F)c1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1
Show InChI InChI=1S/C20H18Cl2F2N2O5S/c21-12-8-13(22)10-14(9-12)32(30,31)26-5-1-2-18(26)19(27)25-17(20(28)29)7-11-3-4-15(23)16(24)6-11/h3-4,6,8-10,17-18H,1-2,5,7H2,(H,25,27)(H,28,29)/t17-,18-/m0/s1
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n/an/a 0.480n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against very late antigen-4 (VLA-4) using VCAM-Ig ligand.


Bioorg Med Chem Lett 12: 637-40 (2002)


BindingDB Entry DOI: 10.7270/Q2XD110X
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50109917
PNG
((R)-3-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-azeti...)
Show SMILES COc1ccc(cc1)[C@@H](CC(O)=O)NC(=O)[C@@H]1CCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1
Show InChI InChI=1S/C20H20Cl2N2O6S/c1-30-15-4-2-12(3-5-15)17(11-19(25)26)23-20(27)18-6-7-24(18)31(28,29)16-9-13(21)8-14(22)10-16/h2-5,8-10,17-18H,6-7,11H2,1H3,(H,23,27)(H,25,26)/t17-,18+/m1/s1
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n/an/a 0.490n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against alpha-4 beta-1 receptor (VLA-4) in human RPMI-8866 cells using [125I]-VCAM-Ig ligand


Bioorg Med Chem Lett 12: 611-4 (2002)


BindingDB Entry DOI: 10.7270/Q29P30Z0
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50109897
PNG
((R)-3-(4-Cyclopentyloxy-phenyl)-3-{[(S)-1-(3,5-dic...)
Show SMILES OC(=O)C[C@@H](NC(=O)[C@@H]1CCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1)c1ccc(OC2CCCC2)cc1
Show InChI InChI=1S/C24H26Cl2N2O6S/c25-16-11-17(26)13-20(12-16)35(32,33)28-10-9-22(28)24(31)27-21(14-23(29)30)15-5-7-19(8-6-15)34-18-3-1-2-4-18/h5-8,11-13,18,21-22H,1-4,9-10,14H2,(H,27,31)(H,29,30)/t21-,22+/m1/s1
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n/an/a 0.5n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [125I]VCAM-Ig binding to alpha4-beta1 (VLA-4) of human RPMI-8866 cells


Bioorg Med Chem Lett 12: 611-4 (2002)


BindingDB Entry DOI: 10.7270/Q29P30Z0
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50105409
PNG
((S)-2-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-pyrro...)
Show SMILES OC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1
Show InChI InChI=1S/C24H22Cl2N2O5S/c25-18-12-19(26)14-20(13-18)34(32,33)28-9-3-6-22(28)23(29)27-21(24(30)31)11-15-7-8-16-4-1-2-5-17(16)10-15/h1-2,4-5,7-8,10,12-14,21-22H,3,6,9,11H2,(H,27,29)(H,30,31)/t21-,22-/m0/s1
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n/an/a 0.5n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against very late antigen-4 (VLA-4) using VCAM-Ig ligand.


Bioorg Med Chem Lett 12: 637-40 (2002)


BindingDB Entry DOI: 10.7270/Q2XD110X
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50109910
PNG
((R)-3-(4-tert-Butoxy-phenyl)-3-{[(S)-1-(3,5-dichlo...)
Show SMILES CC(C)(C)Oc1ccc(cc1)[C@@H](CC(O)=O)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1
Show InChI InChI=1S/C24H28Cl2N2O6S/c1-24(2,3)34-18-8-6-15(7-9-18)20(14-22(29)30)27-23(31)21-5-4-10-28(21)35(32,33)19-12-16(25)11-17(26)13-19/h6-9,11-13,20-21H,4-5,10,14H2,1-3H3,(H,27,31)(H,29,30)/t20-,21+/m1/s1
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n/an/a 0.530n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against alpha-4 beta-1 receptor (VLA-4) in human RPMI-8866 cells using [125I]-VCAM-Ig ligand


Bioorg Med Chem Lett 12: 611-4 (2002)


BindingDB Entry DOI: 10.7270/Q29P30Z0
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50109896
PNG
((R)-3-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-pyrro...)
Show SMILES CS(=O)(=O)c1ccc(cc1)[C@@H](CC(O)=O)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1
Show InChI InChI=1S/C21H22Cl2N2O7S2/c1-33(29,30)16-6-4-13(5-7-16)18(12-20(26)27)24-21(28)19-3-2-8-25(19)34(31,32)17-10-14(22)9-15(23)11-17/h4-7,9-11,18-19H,2-3,8,12H2,1H3,(H,24,28)(H,26,27)/t18-,19+/m1/s1
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n/an/a 0.550n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against alpha-4 beta-1 receptor (VLA-4) in human RPMI-8866 cells using [125I]-VCAM-Ig ligand


Bioorg Med Chem Lett 12: 611-4 (2002)


BindingDB Entry DOI: 10.7270/Q29P30Z0
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50109982
PNG
((S)-2-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-2-met...)
Show SMILES COc1ccc(C[C@H](NC(=O)[C@]2(C)CCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(O)=O)cc1
Show InChI InChI=1S/C22H24Cl2N2O6S/c1-22(8-3-9-26(22)33(30,31)18-12-15(23)11-16(24)13-18)21(29)25-19(20(27)28)10-14-4-6-17(32-2)7-5-14/h4-7,11-13,19H,3,8-10H2,1-2H3,(H,25,29)(H,27,28)/t19-,22-/m0/s1
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n/an/a 0.590n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against very late antigen-4 (VLA-4) using VCAM-Ig ligand.


Bioorg Med Chem Lett 12: 637-40 (2002)


BindingDB Entry DOI: 10.7270/Q2XD110X
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50105368
PNG
((S)-3-Biphenyl-4-yl-2-{[(S)-1-(3,5-dichloro-benzen...)
Show SMILES OC(=O)[C@H](Cc1ccc(cc1)-c1ccccc1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1
Show InChI InChI=1S/C26H24Cl2N2O5S/c27-20-14-21(28)16-22(15-20)36(34,35)30-12-4-7-24(30)25(31)29-23(26(32)33)13-17-8-10-19(11-9-17)18-5-2-1-3-6-18/h1-3,5-6,8-11,14-16,23-24H,4,7,12-13H2,(H,29,31)(H,32,33)/t23-,24-/m0/s1
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n/an/a 0.650n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against very late antigen-4 (VLA-4) using VCAM-Ig ligand.


Bioorg Med Chem Lett 12: 637-40 (2002)


BindingDB Entry DOI: 10.7270/Q2XD110X
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50109989
PNG
((S)-2-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-pyrro...)
Show SMILES OC(=O)[C@H](Cc1ccncc1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1
Show InChI InChI=1S/C19H19Cl2N3O5S/c20-13-9-14(21)11-15(10-13)30(28,29)24-7-1-2-17(24)18(25)23-16(19(26)27)8-12-3-5-22-6-4-12/h3-6,9-11,16-17H,1-2,7-8H2,(H,23,25)(H,26,27)/t16-,17-/m0/s1
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n/an/a 0.670n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against very late antigen-4 (VLA-4) using VCAM-Ig ligand.


Bioorg Med Chem Lett 12: 637-40 (2002)


BindingDB Entry DOI: 10.7270/Q2XD110X
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50109971
PNG
((S)-2-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-pyrro...)
Show SMILES OC(=O)[C@H](Cc1cccc(F)c1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1
Show InChI InChI=1S/C20H19Cl2FN2O5S/c21-13-9-14(22)11-16(10-13)31(29,30)25-6-2-5-18(25)19(26)24-17(20(27)28)8-12-3-1-4-15(23)7-12/h1,3-4,7,9-11,17-18H,2,5-6,8H2,(H,24,26)(H,27,28)/t17-,18-/m0/s1
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n/an/a 0.670n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against very late antigen-4 (VLA-4) using VCAM-Ig ligand.


Bioorg Med Chem Lett 12: 637-40 (2002)


BindingDB Entry DOI: 10.7270/Q2XD110X
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50109902
PNG
((R)-3-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-azeti...)
Show SMILES OC(=O)C[C@@H](NC(=O)[C@@H]1CCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1)c1ccc(OCF)cc1
Show InChI InChI=1S/C20H19Cl2FN2O6S/c21-13-7-14(22)9-16(8-13)32(29,30)25-6-5-18(25)20(28)24-17(10-19(26)27)12-1-3-15(4-2-12)31-11-23/h1-4,7-9,17-18H,5-6,10-11H2,(H,24,28)(H,26,27)/t17-,18+/m1/s1
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n/an/a 0.720n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against alpha-4 beta-1 receptor (VLA-4) in human RPMI-8866 cells using [125I]-VCAM-Ig ligand


Bioorg Med Chem Lett 12: 611-4 (2002)


BindingDB Entry DOI: 10.7270/Q29P30Z0
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50109964
PNG
((S)-2-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-pyrro...)
Show SMILES OC(=O)[C@H](Cc1cscn1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1
Show InChI InChI=1S/C17H17Cl2N3O5S2/c18-10-4-11(19)6-13(5-10)29(26,27)22-3-1-2-15(22)16(23)21-14(17(24)25)7-12-8-28-9-20-12/h4-6,8-9,14-15H,1-3,7H2,(H,21,23)(H,24,25)/t14-,15-/m0/s1
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n/an/a 0.730n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against very late antigen-4 (VLA-4) using VCAM-Ig ligand.


Bioorg Med Chem Lett 12: 637-40 (2002)


BindingDB Entry DOI: 10.7270/Q2XD110X
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50109895
PNG
((R)-3-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-pyrro...)
Show SMILES OC(=O)C[C@@H](NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1)c1ccc(O)cc1
Show InChI InChI=1S/C20H20Cl2N2O6S/c21-13-8-14(22)10-16(9-13)31(29,30)24-7-1-2-18(24)20(28)23-17(11-19(26)27)12-3-5-15(25)6-4-12/h3-6,8-10,17-18,25H,1-2,7,11H2,(H,23,28)(H,26,27)/t17-,18+/m1/s1
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n/an/a 0.740n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against alpha-4 beta-1 receptor (VLA-4) in human RPMI-8866 cells using [125I]-VCAM-Ig ligand


Bioorg Med Chem Lett 12: 611-4 (2002)


BindingDB Entry DOI: 10.7270/Q29P30Z0
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50109960
PNG
((S)-3-(4-Cyano-phenyl)-2-{[(S)-1-(3,5-dichloro-ben...)
Show SMILES OC(=O)[C@H](Cc1ccc(cc1)C#N)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1
Show InChI InChI=1S/C21H19Cl2N3O5S/c22-15-9-16(23)11-17(10-15)32(30,31)26-7-1-2-19(26)20(27)25-18(21(28)29)8-13-3-5-14(12-24)6-4-13/h3-6,9-11,18-19H,1-2,7-8H2,(H,25,27)(H,28,29)/t18-,19-/m0/s1
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n/an/a 0.790n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against very late antigen-4 (VLA-4) using VCAM-Ig ligand.


Bioorg Med Chem Lett 12: 637-40 (2002)


BindingDB Entry DOI: 10.7270/Q2XD110X
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50109979
PNG
((S)-3-(4-Chloro-phenyl)-2-{[(S)-1-(3,5-dichloro-be...)
Show SMILES OC(=O)[C@H](Cc1ccc(Cl)cc1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1
Show InChI InChI=1S/C20H19Cl3N2O5S/c21-13-5-3-12(4-6-13)8-17(20(27)28)24-19(26)18-2-1-7-25(18)31(29,30)16-10-14(22)9-15(23)11-16/h3-6,9-11,17-18H,1-2,7-8H2,(H,24,26)(H,27,28)/t17-,18-/m0/s1
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n/an/a 0.850n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against very late antigen-4 (VLA-4) using VCAM-Ig ligand.


Bioorg Med Chem Lett 12: 637-40 (2002)


BindingDB Entry DOI: 10.7270/Q2XD110X
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50109903
PNG
((R)-3-(4-Cyclopropoxy-phenyl)-3-{[(S)-1-(3,5-dichl...)
Show SMILES OC(=O)C[C@@H](NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1)c1ccc(OC2CC2)cc1
Show InChI InChI=1S/C23H24Cl2N2O6S/c24-15-10-16(25)12-19(11-15)34(31,32)27-9-1-2-21(27)23(30)26-20(13-22(28)29)14-3-5-17(6-4-14)33-18-7-8-18/h3-6,10-12,18,20-21H,1-2,7-9,13H2,(H,26,30)(H,28,29)/t20-,21+/m1/s1
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n/an/a 0.850n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against alpha-4 beta-1 receptor (VLA-4) in human RPMI-8866 cells using [125I]-VCAM-Ig ligand


Bioorg Med Chem Lett 12: 611-4 (2002)


BindingDB Entry DOI: 10.7270/Q29P30Z0
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50109973
PNG
((S)-2-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-2-met...)
Show SMILES C[C@]1(CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O
Show InChI InChI=1S/C21H22Cl2N2O6S/c1-21(20(29)24-18(19(27)28)9-13-3-5-16(26)6-4-13)7-2-8-25(21)32(30,31)17-11-14(22)10-15(23)12-17/h3-6,10-12,18,26H,2,7-9H2,1H3,(H,24,29)(H,27,28)/t18-,21-/m0/s1
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n/an/a 0.860n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against very late antigen-4 (VLA-4) using VCAM-Ig ligand.


Bioorg Med Chem Lett 12: 637-40 (2002)


BindingDB Entry DOI: 10.7270/Q2XD110X
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50109981
PNG
((S)-2-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-pyrro...)
Show SMILES OC(=O)[C@H](Cc1ccc(OC(F)(F)F)cc1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1
Show InChI InChI=1S/C21H19Cl2F3N2O6S/c22-13-9-14(23)11-16(10-13)35(32,33)28-7-1-2-18(28)19(29)27-17(20(30)31)8-12-3-5-15(6-4-12)34-21(24,25)26/h3-6,9-11,17-18H,1-2,7-8H2,(H,27,29)(H,30,31)/t17-,18-/m0/s1
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n/an/a 0.860n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against very late antigen-4 (VLA-4) using VCAM-Ig ligand.


Bioorg Med Chem Lett 12: 637-40 (2002)


BindingDB Entry DOI: 10.7270/Q2XD110X
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50109957
PNG
((S)-2-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-pyrro...)
Show SMILES OC(=O)[C@H](Cc1cccnc1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1
Show InChI InChI=1S/C19H19Cl2N3O5S/c20-13-8-14(21)10-15(9-13)30(28,29)24-6-2-4-17(24)18(25)23-16(19(26)27)7-12-3-1-5-22-11-12/h1,3,5,8-11,16-17H,2,4,6-7H2,(H,23,25)(H,26,27)/t16-,17-/m0/s1
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n/an/a 0.860n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against very late antigen-4 (VLA-4) using VCAM-Ig ligand.


Bioorg Med Chem Lett 12: 637-40 (2002)


BindingDB Entry DOI: 10.7270/Q2XD110X
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50109992
PNG
((S)-2-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-2-met...)
Show SMILES C[C@]1(CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1)C(=O)N[C@@H](Cc1cccc(F)c1)C(O)=O
Show InChI InChI=1S/C21H21Cl2FN2O5S/c1-21(20(29)25-18(19(27)28)9-13-4-2-5-16(24)8-13)6-3-7-26(21)32(30,31)17-11-14(22)10-15(23)12-17/h2,4-5,8,10-12,18H,3,6-7,9H2,1H3,(H,25,29)(H,27,28)/t18-,21-/m0/s1
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n/an/a 0.900n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against very late antigen-4 (VLA-4) using VCAM-Ig ligand.


Bioorg Med Chem Lett 12: 637-40 (2002)


BindingDB Entry DOI: 10.7270/Q2XD110X
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50109961
PNG
((S)-3-(4-Bromo-phenyl)-2-{[(S)-1-(3,5-dichloro-ben...)
Show SMILES OC(=O)[C@H](Cc1ccc(Br)cc1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1
Show InChI InChI=1S/C20H19BrCl2N2O5S/c21-13-5-3-12(4-6-13)8-17(20(27)28)24-19(26)18-2-1-7-25(18)31(29,30)16-10-14(22)9-15(23)11-16/h3-6,9-11,17-18H,1-2,7-8H2,(H,24,26)(H,27,28)/t17-,18-/m0/s1
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n/an/a 0.920n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against very late antigen-4 (VLA-4) using VCAM-Ig ligand.


Bioorg Med Chem Lett 12: 637-40 (2002)


BindingDB Entry DOI: 10.7270/Q2XD110X
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50109959
PNG
((S)-2-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-pyrro...)
Show SMILES OC(=O)[C@H](Cc1cccs1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1
Show InChI InChI=1S/C18H18Cl2N2O5S2/c19-11-7-12(20)9-14(8-11)29(26,27)22-5-1-4-16(22)17(23)21-15(18(24)25)10-13-3-2-6-28-13/h2-3,6-9,15-16H,1,4-5,10H2,(H,21,23)(H,24,25)/t15-,16-/m0/s1
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n/an/a 0.920n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against very late antigen-4 (VLA-4) using VCAM-Ig ligand.


Bioorg Med Chem Lett 12: 637-40 (2002)


BindingDB Entry DOI: 10.7270/Q2XD110X
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50109985
PNG
((S)-3-(2-Chloro-phenyl)-2-{[(S)-1-(3,5-dichloro-be...)
Show SMILES OC(=O)[C@H](Cc1ccccc1Cl)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1
Show InChI InChI=1S/C20H19Cl3N2O5S/c21-13-9-14(22)11-15(10-13)31(29,30)25-7-3-6-18(25)19(26)24-17(20(27)28)8-12-4-1-2-5-16(12)23/h1-2,4-5,9-11,17-18H,3,6-8H2,(H,24,26)(H,27,28)/t17-,18-/m0/s1
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n/an/a 0.990n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against very late antigen-4 (VLA-4) using VCAM-Ig ligand.


Bioorg Med Chem Lett 12: 637-40 (2002)


BindingDB Entry DOI: 10.7270/Q2XD110X
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50109958
PNG
((S)-2-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-2-met...)
Show SMILES C[C@]1(CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1)C(=O)N[C@@H](Cc1ccccc1)C(O)=O
Show InChI InChI=1S/C21H22Cl2N2O5S/c1-21(20(28)24-18(19(26)27)10-14-6-3-2-4-7-14)8-5-9-25(21)31(29,30)17-12-15(22)11-16(23)13-17/h2-4,6-7,11-13,18H,5,8-10H2,1H3,(H,24,28)(H,26,27)/t18-,21-/m0/s1
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n/an/a 1n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against very late antigen-4 (VLA-4) using VCAM-Ig ligand.


Bioorg Med Chem Lett 12: 637-40 (2002)


BindingDB Entry DOI: 10.7270/Q2XD110X
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50109968
PNG
((S)-2-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-pyrro...)
Show SMILES OC(=O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1
Show InChI InChI=1S/C20H18Cl2F2N2O5S/c21-12-7-13(22)9-16(8-12)32(30,31)26-3-1-2-18(26)19(27)25-17(20(28)29)6-11-4-14(23)10-15(24)5-11/h4-5,7-10,17-18H,1-3,6H2,(H,25,27)(H,28,29)/t17-,18-/m0/s1
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n/an/a 1.10n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against very late antigen-4 (VLA-4) using VCAM-Ig ligand.


Bioorg Med Chem Lett 12: 637-40 (2002)


BindingDB Entry DOI: 10.7270/Q2XD110X
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50109976
PNG
((S)-2-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-2-met...)
Show SMILES C[C@]1(CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1)C(=O)N[C@@H](Cc1ccc(F)cc1)C(O)=O
Show InChI InChI=1S/C21H21Cl2FN2O5S/c1-21(20(29)25-18(19(27)28)9-13-3-5-16(24)6-4-13)7-2-8-26(21)32(30,31)17-11-14(22)10-15(23)12-17/h3-6,10-12,18H,2,7-9H2,1H3,(H,25,29)(H,27,28)/t18-,21-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against very late antigen-4 (VLA-4) using VCAM-Ig ligand.


Bioorg Med Chem Lett 12: 637-40 (2002)


BindingDB Entry DOI: 10.7270/Q2XD110X
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50109905
PNG
((R)-3-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-azeti...)
Show SMILES OC(=O)C[C@@H](NC(=O)[C@@H]1CCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1)c1ccc(OC(F)F)cc1
Show InChI InChI=1S/C20H18Cl2F2N2O6S/c21-12-7-13(22)9-15(8-12)33(30,31)26-6-5-17(26)19(29)25-16(10-18(27)28)11-1-3-14(4-2-11)32-20(23)24/h1-4,7-9,16-17,20H,5-6,10H2,(H,25,29)(H,27,28)/t16-,17+/m1/s1
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n/an/a 1.30n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against alpha-4 beta-1 receptor (VLA-4) in human RPMI-8866 cells using [125I]-VCAM-Ig ligand


Bioorg Med Chem Lett 12: 611-4 (2002)


BindingDB Entry DOI: 10.7270/Q29P30Z0
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50109966
PNG
((S)-2-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-pyrro...)
Show SMILES OC(=O)[C@H](Cc1ccccc1F)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1
Show InChI InChI=1S/C20H19Cl2FN2O5S/c21-13-9-14(22)11-15(10-13)31(29,30)25-7-3-6-18(25)19(26)24-17(20(27)28)8-12-4-1-2-5-16(12)23/h1-2,4-5,9-11,17-18H,3,6-8H2,(H,24,26)(H,27,28)/t17-,18-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against very late antigen-4 (VLA-4) using VCAM-Ig ligand.


Bioorg Med Chem Lett 12: 637-40 (2002)


BindingDB Entry DOI: 10.7270/Q2XD110X
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50109980
PNG
((S)-2-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-2-met...)
Show SMILES C[C@]1(CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1)C(=O)N[C@@H](Cc1ccncc1)C(O)=O
Show InChI InChI=1S/C20H21Cl2N3O5S/c1-20(19(28)24-17(18(26)27)9-13-3-6-23-7-4-13)5-2-8-25(20)31(29,30)16-11-14(21)10-15(22)12-16/h3-4,6-7,10-12,17H,2,5,8-9H2,1H3,(H,24,28)(H,26,27)/t17-,20-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against very late antigen-4 (VLA-4) using VCAM-Ig ligand.


Bioorg Med Chem Lett 12: 637-40 (2002)


BindingDB Entry DOI: 10.7270/Q2XD110X
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50109912
PNG
((S)-2-((S)-1-(3,5-dichlorophenylsulfonyl)pyrrolidi...)
Show SMILES OC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1
Show InChI InChI=1S/C20H20Cl2N2O5S/c21-14-10-15(22)12-16(11-14)30(28,29)24-8-4-7-18(24)19(25)23-17(20(26)27)9-13-5-2-1-3-6-13/h1-3,5-6,10-12,17-18H,4,7-9H2,(H,23,25)(H,26,27)/t17-,18-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against very late antigen-4 (VLA-4) using VCAM-Ig ligand.


Bioorg Med Chem Lett 12: 637-40 (2002)


BindingDB Entry DOI: 10.7270/Q2XD110X
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50109909
PNG
((R)-3-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-azeti...)
Show SMILES OC(=O)C[C@@H](NC(=O)[C@@H]1CCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1)c1ccc(OCC(F)(F)F)cc1
Show InChI InChI=1S/C21H19Cl2F3N2O6S/c22-13-7-14(23)9-16(8-13)35(32,33)28-6-5-18(28)20(31)27-17(10-19(29)30)12-1-3-15(4-2-12)34-11-21(24,25)26/h1-4,7-9,17-18H,5-6,10-11H2,(H,27,31)(H,29,30)/t17-,18+/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against alpha-4 beta-1 receptor (VLA-4) in human RPMI-8866 cells using [125I]-VCAM-Ig ligand


Bioorg Med Chem Lett 12: 611-4 (2002)


BindingDB Entry DOI: 10.7270/Q29P30Z0
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50109912
PNG
((S)-2-((S)-1-(3,5-dichlorophenylsulfonyl)pyrrolidi...)
Show SMILES OC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1
Show InChI InChI=1S/C20H20Cl2N2O5S/c21-14-10-15(22)12-16(11-14)30(28,29)24-8-4-7-18(24)19(25)23-17(20(26)27)9-13-5-2-1-3-6-13/h1-3,5-6,10-12,17-18H,4,7-9H2,(H,23,25)(H,26,27)/t17-,18-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against alpha-4 beta-1 receptor (VLA-4) in human RPMI-8866 cells using [125I]-VCAM-Ig ligand


Bioorg Med Chem Lett 12: 611-4 (2002)


BindingDB Entry DOI: 10.7270/Q29P30Z0
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50109911
PNG
((R)-3-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-2-met...)
Show SMILES COc1ccc(cc1)[C@@H](CC(O)=O)NC(=O)[C@]1(C)CCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1
Show InChI InChI=1S/C21H22Cl2N2O6S/c1-21(7-8-25(21)32(29,30)17-10-14(22)9-15(23)11-17)20(28)24-18(12-19(26)27)13-3-5-16(31-2)6-4-13/h3-6,9-11,18H,7-8,12H2,1-2H3,(H,24,28)(H,26,27)/t18-,21+/m1/s1
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n/an/a 1.5n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against alpha-4 beta-1 receptor (VLA-4) in human RPMI-8866 cells using [125I]-VCAM-Ig ligand


Bioorg Med Chem Lett 12: 611-4 (2002)


BindingDB Entry DOI: 10.7270/Q29P30Z0
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50109995
PNG
((S)-2-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-2-met...)
Show SMILES C[C@]1(CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1)C(=O)N[C@@H](Cc1cccs1)C(O)=O
Show InChI InChI=1S/C19H20Cl2N2O5S2/c1-19(18(26)22-16(17(24)25)11-14-4-2-7-29-14)5-3-6-23(19)30(27,28)15-9-12(20)8-13(21)10-15/h2,4,7-10,16H,3,5-6,11H2,1H3,(H,22,26)(H,24,25)/t16-,19-/m0/s1
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n/an/a 1.60n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against very late antigen-4 (VLA-4) using VCAM-Ig ligand.


Bioorg Med Chem Lett 12: 637-40 (2002)


BindingDB Entry DOI: 10.7270/Q2XD110X
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50109988
PNG
((S)-3-(4-Cyano-phenyl)-2-{[(S)-1-(3,5-dichloro-ben...)
Show SMILES C[C@]1(CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1)C(=O)N[C@@H](Cc1ccc(cc1)C#N)C(O)=O
Show InChI InChI=1S/C22H21Cl2N3O5S/c1-22(7-2-8-27(22)33(31,32)18-11-16(23)10-17(24)12-18)21(30)26-19(20(28)29)9-14-3-5-15(13-25)6-4-14/h3-6,10-12,19H,2,7-9H2,1H3,(H,26,30)(H,28,29)/t19-,22-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against very late antigen-4 (VLA-4) using VCAM-Ig ligand.


Bioorg Med Chem Lett 12: 637-40 (2002)


BindingDB Entry DOI: 10.7270/Q2XD110X
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50109970
PNG
((S)-2-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-2-met...)
Show SMILES C[C@]1(CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1)C(=O)N[C@@H](Cc1ccccc1F)C(O)=O
Show InChI InChI=1S/C21H21Cl2FN2O5S/c1-21(20(29)25-18(19(27)28)9-13-5-2-3-6-17(13)24)7-4-8-26(21)32(30,31)16-11-14(22)10-15(23)12-16/h2-3,5-6,10-12,18H,4,7-9H2,1H3,(H,25,29)(H,27,28)/t18-,21-/m0/s1
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n/an/a 1.70n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against very late antigen-4 (VLA-4) using VCAM-Ig ligand.


Bioorg Med Chem Lett 12: 637-40 (2002)


BindingDB Entry DOI: 10.7270/Q2XD110X
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50109974
PNG
((S)-3-(3-Chloro-phenyl)-2-{[(S)-1-(3,5-dichloro-be...)
Show SMILES C[C@]1(CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1)C(=O)N[C@@H](Cc1cccc(Cl)c1)C(O)=O
Show InChI InChI=1S/C21H21Cl3N2O5S/c1-21(20(29)25-18(19(27)28)9-13-4-2-5-14(22)8-13)6-3-7-26(21)32(30,31)17-11-15(23)10-16(24)12-17/h2,4-5,8,10-12,18H,3,6-7,9H2,1H3,(H,25,29)(H,27,28)/t18-,21-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against very late antigen-4 (VLA-4) using VCAM-Ig ligand.


Bioorg Med Chem Lett 12: 637-40 (2002)


BindingDB Entry DOI: 10.7270/Q2XD110X
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50109969
PNG
((S)-3-(2-Chloro-phenyl)-2-{[(S)-1-(3,5-dichloro-be...)
Show SMILES C[C@]1(CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1)C(=O)N[C@@H](Cc1ccccc1Cl)C(O)=O
Show InChI InChI=1S/C21H21Cl3N2O5S/c1-21(20(29)25-18(19(27)28)9-13-5-2-3-6-17(13)24)7-4-8-26(21)32(30,31)16-11-14(22)10-15(23)12-16/h2-3,5-6,10-12,18H,4,7-9H2,1H3,(H,25,29)(H,27,28)/t18-,21-/m0/s1
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n/an/a 1.80n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against very late antigen-4 (VLA-4) using VCAM-Ig ligand.


Bioorg Med Chem Lett 12: 637-40 (2002)


BindingDB Entry DOI: 10.7270/Q2XD110X
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50109963
PNG
((S)-2-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-2-met...)
Show SMILES CCc1ccc(C[C@H](NC(=O)[C@]2(C)CCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(O)=O)cc1
Show InChI InChI=1S/C23H26Cl2N2O5S/c1-3-15-5-7-16(8-6-15)11-20(21(28)29)26-22(30)23(2)9-4-10-27(23)33(31,32)19-13-17(24)12-18(25)14-19/h5-8,12-14,20H,3-4,9-11H2,1-2H3,(H,26,30)(H,28,29)/t20-,23-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against very late antigen-4 (VLA-4) using VCAM-Ig ligand.


Bioorg Med Chem Lett 12: 637-40 (2002)


BindingDB Entry DOI: 10.7270/Q2XD110X
More data for this
Ligand-Target Pair
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