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PubMed code 10853677

Compile data set for download or QSAR
Found 34 hits of Enzyme Inhibition Constant Data   
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))
BDBM50089009
PNG
((S)-2-[((S)-3-Acetyl-thiazolidine-4-carbonyl)-amin...)
Show SMILES CC(=O)N1CSC[C@@H]1C(=O)N[C@@H](Cc1ccc(OCc2c(F)cccc2F)cc1)C(O)=O
Show InChI InChI=1S/C22H22F2N2O5S/c1-13(27)26-12-32-11-20(26)21(28)25-19(22(29)30)9-14-5-7-15(8-6-14)31-10-16-17(23)3-2-4-18(16)24/h2-8,19-20H,9-12H2,1H3,(H,25,28)(H,29,30)/t19-,20+/m0/s1
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n/an/a 3n/an/an/an/an/an/a



Celltech Chiroscience

Curated by ChEMBL


Assay Description
Antagonistic activity against VLA-4 (derived from ramos cells) binding to recombinant human VCAM


Bioorg Med Chem Lett 10: 997-9 (2000)


Article DOI: 10.1016/s0960-894x(00)00147-5
BindingDB Entry DOI: 10.7270/Q23J3C6F
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50089008
PNG
(Benzoic acid 4-{(S)-2-[((S)-3-acetyl-thiazolidine-...)
Show SMILES CC(=O)N1CSC[C@@H]1C(=O)N[C@@H](Cc1ccc(OC(=O)c2ccccc2)cc1)C(O)=O
Show InChI InChI=1S/C22H22N2O6S/c1-14(25)24-13-31-12-19(24)20(26)23-18(21(27)28)11-15-7-9-17(10-8-15)30-22(29)16-5-3-2-4-6-16/h2-10,18-19H,11-13H2,1H3,(H,23,26)(H,27,28)/t18-,19+/m0/s1
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n/an/a 4n/an/an/an/an/an/a



Celltech Chiroscience

Curated by ChEMBL


Assay Description
Antagonistic activity against VLA-4 (derived from ramos cells) binding to recombinant human VCAM


Bioorg Med Chem Lett 10: 997-9 (2000)


Article DOI: 10.1016/s0960-894x(00)00147-5
BindingDB Entry DOI: 10.7270/Q23J3C6F
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50089005
PNG
((S)-2-[((S)-3-Acetyl-thiazolidine-4-carbonyl)-amin...)
Show SMILES CC(=O)N1CSC[C@@H]1C(=O)N[C@@H](Cc1ccc(OCc2c(Cl)cccc2Cl)cc1)C(O)=O
Show InChI InChI=1S/C22H22Cl2N2O5S/c1-13(27)26-12-32-11-20(26)21(28)25-19(22(29)30)9-14-5-7-15(8-6-14)31-10-16-17(23)3-2-4-18(16)24/h2-8,19-20H,9-12H2,1H3,(H,25,28)(H,29,30)/t19-,20+/m0/s1
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n/an/a 5n/an/an/an/an/an/a



Celltech Chiroscience

Curated by ChEMBL


Assay Description
Inhibition of CS-1 peptide binding to VLA-4 expressed in Ramos cells


Bioorg Med Chem Lett 10: 997-9 (2000)


Article DOI: 10.1016/s0960-894x(00)00147-5
BindingDB Entry DOI: 10.7270/Q23J3C6F
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50089004
PNG
(2,6-Dichloro-benzoic acid 4-{(S)-2-[((S)-3-acetyl-...)
Show SMILES CC(=O)N1CSC[C@@H]1C(=O)N[C@@H](Cc1ccc(OC(=O)c2c(Cl)cccc2Cl)cc1)C(O)=O
Show InChI InChI=1S/C22H20Cl2N2O6S/c1-12(27)26-11-33-10-18(26)20(28)25-17(21(29)30)9-13-5-7-14(8-6-13)32-22(31)19-15(23)3-2-4-16(19)24/h2-8,17-18H,9-11H2,1H3,(H,25,28)(H,29,30)/t17-,18+/m0/s1
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n/an/a 6n/an/an/an/an/an/a



Celltech Chiroscience

Curated by ChEMBL


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


Bioorg Med Chem Lett 10: 997-9 (2000)


Article DOI: 10.1016/s0960-894x(00)00147-5
BindingDB Entry DOI: 10.7270/Q23J3C6F
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50089006
PNG
((S)-2-[((S)-3-Acetyl-thiazolidine-4-carbonyl)-amin...)
Show SMILES CC(=O)N1CSC[C@@H]1C(=O)N[C@@H](Cc1ccc(OCc2c(Cl)cc(Cl)cc2Cl)cc1)C(O)=O
Show InChI InChI=1S/C22H21Cl3N2O5S/c1-12(28)27-11-33-10-20(27)21(29)26-19(22(30)31)6-13-2-4-15(5-3-13)32-9-16-17(24)7-14(23)8-18(16)25/h2-5,7-8,19-20H,6,9-11H2,1H3,(H,26,29)(H,30,31)/t19-,20+/m0/s1
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n/an/a 9n/an/an/an/an/an/a



Celltech Chiroscience

Curated by ChEMBL


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


Bioorg Med Chem Lett 10: 997-9 (2000)


Article DOI: 10.1016/s0960-894x(00)00147-5
BindingDB Entry DOI: 10.7270/Q23J3C6F
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50089001
PNG
(Adamantane-1-carboxylic acid 4-{(S)-2-[((S)-3-acet...)
Show SMILES CC(=O)N1CSC[C@@H]1C(=O)N[C@@H](Cc1ccc(OC(=O)C23CC4CC(CC(C4)C2)C3)cc1)C(O)=O
Show InChI InChI=1S/C26H32N2O6S/c1-15(29)28-14-35-13-22(28)23(30)27-21(24(31)32)9-16-2-4-20(5-3-16)34-25(33)26-10-17-6-18(11-26)8-19(7-17)12-26/h2-5,17-19,21-22H,6-14H2,1H3,(H,27,30)(H,31,32)/t17?,18?,19?,21-,22+,26?/m0/s1
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n/an/a 12n/an/an/an/an/an/a



Celltech Chiroscience

Curated by ChEMBL


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


Bioorg Med Chem Lett 10: 997-9 (2000)


Article DOI: 10.1016/s0960-894x(00)00147-5
BindingDB Entry DOI: 10.7270/Q23J3C6F
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50089007
PNG
((S)-2-[((S)-3-Acetyl-thiazolidine-4-carbonyl)-amin...)
Show SMILES CC(=O)N1CSC[C@@H]1C(=O)N[C@@H](Cc1ccc(OCc2ccccc2C(F)(F)F)cc1)C(O)=O
Show InChI InChI=1S/C23H23F3N2O5S/c1-14(29)28-13-34-12-20(28)21(30)27-19(22(31)32)10-15-6-8-17(9-7-15)33-11-16-4-2-3-5-18(16)23(24,25)26/h2-9,19-20H,10-13H2,1H3,(H,27,30)(H,31,32)/t19-,20+/m0/s1
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n/an/a 15n/an/an/an/an/an/a



Celltech Chiroscience

Curated by ChEMBL


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


Bioorg Med Chem Lett 10: 997-9 (2000)


Article DOI: 10.1016/s0960-894x(00)00147-5
BindingDB Entry DOI: 10.7270/Q23J3C6F
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50089014
PNG
((S)-2-[((S)-3-Acetyl-thiazolidine-4-carbonyl)-amin...)
Show SMILES CC(=O)N1CSC[C@@H]1C(=O)N[C@@H](Cc1ccc(OCc2cc(Cl)cc(Cl)c2)cc1)C(O)=O
Show InChI InChI=1S/C22H22Cl2N2O5S/c1-13(27)26-12-32-11-20(26)21(28)25-19(22(29)30)8-14-2-4-18(5-3-14)31-10-15-6-16(23)9-17(24)7-15/h2-7,9,19-20H,8,10-12H2,1H3,(H,25,28)(H,29,30)/t19-,20+/m0/s1
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n/an/a 17n/an/an/an/an/an/a



Celltech Chiroscience

Curated by ChEMBL


Assay Description
Antagonistic activity against VLA-4 (derived from ramos cells) binding to recombinant human VCAM


Bioorg Med Chem Lett 10: 997-9 (2000)


Article DOI: 10.1016/s0960-894x(00)00147-5
BindingDB Entry DOI: 10.7270/Q23J3C6F
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50089004
PNG
(2,6-Dichloro-benzoic acid 4-{(S)-2-[((S)-3-acetyl-...)
Show SMILES CC(=O)N1CSC[C@@H]1C(=O)N[C@@H](Cc1ccc(OC(=O)c2c(Cl)cccc2Cl)cc1)C(O)=O
Show InChI InChI=1S/C22H20Cl2N2O6S/c1-12(27)26-11-33-10-18(26)20(28)25-17(21(29)30)9-13-5-7-14(8-6-13)32-22(31)19-15(23)3-2-4-16(19)24/h2-8,17-18H,9-11H2,1H3,(H,25,28)(H,29,30)/t17-,18+/m0/s1
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n/an/a 24n/an/an/an/an/an/a



Celltech Chiroscience

Curated by ChEMBL


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


Bioorg Med Chem Lett 10: 997-9 (2000)


Article DOI: 10.1016/s0960-894x(00)00147-5
BindingDB Entry DOI: 10.7270/Q23J3C6F
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50089003
PNG
((S)-2-[((S)-3-Acetyl-thiazolidine-4-carbonyl)-amin...)
Show SMILES CC(=O)N1CSC[C@@H]1C(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(O)=O
Show InChI InChI=1S/C22H24N2O5S/c1-15(25)24-14-30-13-20(24)21(26)23-19(22(27)28)11-16-7-9-18(10-8-16)29-12-17-5-3-2-4-6-17/h2-10,19-20H,11-14H2,1H3,(H,23,26)(H,27,28)/t19-,20+/m0/s1
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n/an/a 25n/an/an/an/an/an/a



Celltech Chiroscience

Curated by ChEMBL


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


Bioorg Med Chem Lett 10: 997-9 (2000)


Article DOI: 10.1016/s0960-894x(00)00147-5
BindingDB Entry DOI: 10.7270/Q23J3C6F
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50089005
PNG
((S)-2-[((S)-3-Acetyl-thiazolidine-4-carbonyl)-amin...)
Show SMILES CC(=O)N1CSC[C@@H]1C(=O)N[C@@H](Cc1ccc(OCc2c(Cl)cccc2Cl)cc1)C(O)=O
Show InChI InChI=1S/C22H22Cl2N2O5S/c1-13(27)26-12-32-11-20(26)21(28)25-19(22(29)30)9-14-5-7-15(8-6-14)31-10-16-17(23)3-2-4-18(16)24/h2-8,19-20H,9-12H2,1H3,(H,25,28)(H,29,30)/t19-,20+/m0/s1
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n/an/a 34n/an/an/an/an/an/a



Celltech Chiroscience

Curated by ChEMBL


Assay Description
Antagonistic activity against VLA-4 (derived from ramos cells) binding to recombinant human VCAM


Bioorg Med Chem Lett 10: 997-9 (2000)


Article DOI: 10.1016/s0960-894x(00)00147-5
BindingDB Entry DOI: 10.7270/Q23J3C6F
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50089006
PNG
((S)-2-[((S)-3-Acetyl-thiazolidine-4-carbonyl)-amin...)
Show SMILES CC(=O)N1CSC[C@@H]1C(=O)N[C@@H](Cc1ccc(OCc2c(Cl)cc(Cl)cc2Cl)cc1)C(O)=O
Show InChI InChI=1S/C22H21Cl3N2O5S/c1-12(28)27-11-33-10-20(27)21(29)26-19(22(30)31)6-13-2-4-15(5-3-13)32-9-16-17(24)7-14(23)8-18(16)25/h2-5,7-8,19-20H,6,9-11H2,1H3,(H,26,29)(H,30,31)/t19-,20+/m0/s1
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n/an/a 35n/an/an/an/an/an/a



Celltech Chiroscience

Curated by ChEMBL


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


Bioorg Med Chem Lett 10: 997-9 (2000)


Article DOI: 10.1016/s0960-894x(00)00147-5
BindingDB Entry DOI: 10.7270/Q23J3C6F
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50089012
PNG
((S)-2-[((S)-3-Acetyl-thiazolidine-4-carbonyl)-amin...)
Show SMILES COc1cccc(OC)c1COc1ccc(C[C@H](NC(=O)[C@H]2CSCN2C(C)=O)C(O)=O)cc1
Show InChI InChI=1S/C24H28N2O7S/c1-15(27)26-14-34-13-20(26)23(28)25-19(24(29)30)11-16-7-9-17(10-8-16)33-12-18-21(31-2)5-4-6-22(18)32-3/h4-10,19-20H,11-14H2,1-3H3,(H,25,28)(H,29,30)/t19-,20+/m0/s1
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n/an/a 40n/an/an/an/an/an/a



Celltech Chiroscience

Curated by ChEMBL


Assay Description
Antagonistic activity against VLA-4 (derived from ramos cells) binding to recombinant human VCAM


Bioorg Med Chem Lett 10: 997-9 (2000)


Article DOI: 10.1016/s0960-894x(00)00147-5
BindingDB Entry DOI: 10.7270/Q23J3C6F
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50089009
PNG
((S)-2-[((S)-3-Acetyl-thiazolidine-4-carbonyl)-amin...)
Show SMILES CC(=O)N1CSC[C@@H]1C(=O)N[C@@H](Cc1ccc(OCc2c(F)cccc2F)cc1)C(O)=O
Show InChI InChI=1S/C22H22F2N2O5S/c1-13(27)26-12-32-11-20(26)21(28)25-19(22(29)30)9-14-5-7-15(8-6-14)31-10-16-17(23)3-2-4-18(16)24/h2-8,19-20H,9-12H2,1H3,(H,25,28)(H,29,30)/t19-,20+/m0/s1
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n/an/a 60n/an/an/an/an/an/a



Celltech Chiroscience

Curated by ChEMBL


Assay Description
The inhibition of PI3K-beta, PI3K-alpha, PI3K-gamma and PI3K-delta was evaluated in a Kinase Glo based enzyme activity assay using human recombinant ...


Bioorg Med Chem Lett 10: 997-9 (2000)


Article DOI: 10.1016/s0960-894x(00)00147-5
BindingDB Entry DOI: 10.7270/Q23J3C6F
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50089002
PNG
((R)-2-[((R)-3-Acetyl-thiazolidine-4-carbonyl)-amin...)
Show SMILES CC(=O)N1CSC[C@H]1C(=O)N[C@@H](CSCCCNC(=O)C12CC3CC(CC(C3)C1)C2)C(O)=O
Show InChI InChI=1S/C23H35N3O5S2/c1-14(27)26-13-33-12-19(26)20(28)25-18(21(29)30)11-32-4-2-3-24-22(31)23-8-15-5-16(9-23)7-17(6-15)10-23/h15-19H,2-13H2,1H3,(H,24,31)(H,25,28)(H,29,30)/t15?,16?,17?,18-,19-,23?/m0/s1
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n/an/a 90n/an/an/an/an/an/a



Celltech Chiroscience

Curated by ChEMBL


Assay Description
Antagonistic activity against VLA-4 (derived from ramos cells) binding to recombinant human VCAM


Bioorg Med Chem Lett 10: 997-9 (2000)


Article DOI: 10.1016/s0960-894x(00)00147-5
BindingDB Entry DOI: 10.7270/Q23J3C6F
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50089001
PNG
(Adamantane-1-carboxylic acid 4-{(S)-2-[((S)-3-acet...)
Show SMILES CC(=O)N1CSC[C@@H]1C(=O)N[C@@H](Cc1ccc(OC(=O)C23CC4CC(CC(C4)C2)C3)cc1)C(O)=O
Show InChI InChI=1S/C26H32N2O6S/c1-15(29)28-14-35-13-22(28)23(30)27-21(24(31)32)9-16-2-4-20(5-3-16)34-25(33)26-10-17-6-18(11-26)8-19(7-17)12-26/h2-5,17-19,21-22H,6-14H2,1H3,(H,27,30)(H,31,32)/t17?,18?,19?,21-,22+,26?/m0/s1
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n/an/a 140n/an/an/an/an/an/a



Celltech Chiroscience

Curated by ChEMBL


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


Bioorg Med Chem Lett 10: 997-9 (2000)


Article DOI: 10.1016/s0960-894x(00)00147-5
BindingDB Entry DOI: 10.7270/Q23J3C6F
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50089014
PNG
((S)-2-[((S)-3-Acetyl-thiazolidine-4-carbonyl)-amin...)
Show SMILES CC(=O)N1CSC[C@@H]1C(=O)N[C@@H](Cc1ccc(OCc2cc(Cl)cc(Cl)c2)cc1)C(O)=O
Show InChI InChI=1S/C22H22Cl2N2O5S/c1-13(27)26-12-32-11-20(26)21(28)25-19(22(29)30)8-14-2-4-18(5-3-14)31-10-15-6-16(23)9-17(24)7-15/h2-7,9,19-20H,8,10-12H2,1H3,(H,25,28)(H,29,30)/t19-,20+/m0/s1
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n/an/a 150n/an/an/an/an/an/a



Celltech Chiroscience

Curated by ChEMBL


Assay Description
Antagonistic activity against VLA-4 (derived from ramos cells) binding to recombinant human VCAM


Bioorg Med Chem Lett 10: 997-9 (2000)


Article DOI: 10.1016/s0960-894x(00)00147-5
BindingDB Entry DOI: 10.7270/Q23J3C6F
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50089007
PNG
((S)-2-[((S)-3-Acetyl-thiazolidine-4-carbonyl)-amin...)
Show SMILES CC(=O)N1CSC[C@@H]1C(=O)N[C@@H](Cc1ccc(OCc2ccccc2C(F)(F)F)cc1)C(O)=O
Show InChI InChI=1S/C23H23F3N2O5S/c1-14(29)28-13-34-12-20(28)21(30)27-19(22(31)32)10-15-6-8-17(9-7-15)33-11-16-4-2-3-5-18(16)23(24,25)26/h2-9,19-20H,10-13H2,1H3,(H,27,30)(H,31,32)/t19-,20+/m0/s1
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n/an/a 170n/an/an/an/an/an/a



Celltech Chiroscience

Curated by ChEMBL


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


Bioorg Med Chem Lett 10: 997-9 (2000)


Article DOI: 10.1016/s0960-894x(00)00147-5
BindingDB Entry DOI: 10.7270/Q23J3C6F
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50089008
PNG
(Benzoic acid 4-{(S)-2-[((S)-3-acetyl-thiazolidine-...)
Show SMILES CC(=O)N1CSC[C@@H]1C(=O)N[C@@H](Cc1ccc(OC(=O)c2ccccc2)cc1)C(O)=O
Show InChI InChI=1S/C22H22N2O6S/c1-14(25)24-13-31-12-19(24)20(26)23-18(21(27)28)11-15-7-9-17(10-8-15)30-22(29)16-5-3-2-4-6-16/h2-10,18-19H,11-13H2,1H3,(H,23,26)(H,27,28)/t18-,19+/m0/s1
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n/an/a 170n/an/an/an/an/an/a



Celltech Chiroscience

Curated by ChEMBL


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


Bioorg Med Chem Lett 10: 997-9 (2000)


Article DOI: 10.1016/s0960-894x(00)00147-5
BindingDB Entry DOI: 10.7270/Q23J3C6F
More data for this
Ligand-Target Pair
Integrin alpha-4/beta7


(Homo sapiens (Human)-Homo sapiens (human))
BDBM50089005
PNG
((S)-2-[((S)-3-Acetyl-thiazolidine-4-carbonyl)-amin...)
Show SMILES CC(=O)N1CSC[C@@H]1C(=O)N[C@@H](Cc1ccc(OCc2c(Cl)cccc2Cl)cc1)C(O)=O
Show InChI InChI=1S/C22H22Cl2N2O5S/c1-13(27)26-12-32-11-20(26)21(28)25-19(22(29)30)9-14-5-7-15(8-6-14)31-10-16-17(23)3-2-4-18(16)24/h2-8,19-20H,9-12H2,1H3,(H,25,28)(H,29,30)/t19-,20+/m0/s1
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n/an/a 190n/an/an/an/an/an/a



Celltech Chiroscience

Curated by ChEMBL


Assay Description
Inhibition of alpha4-beta7 integrin mediated cell adhesion


Bioorg Med Chem Lett 10: 997-9 (2000)


Article DOI: 10.1016/s0960-894x(00)00147-5
BindingDB Entry DOI: 10.7270/Q23J3C6F
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50089013
PNG
((S)-2-[((R)-3-Acetyl-thiazolidine-4-carbonyl)-amin...)
Show SMILES CC(=O)N1CSC[C@H]1C(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(O)=O
Show InChI InChI=1S/C22H24N2O5S/c1-15(25)24-14-30-13-20(24)21(26)23-19(22(27)28)11-16-7-9-18(10-8-16)29-12-17-5-3-2-4-6-17/h2-10,19-20H,11-14H2,1H3,(H,23,26)(H,27,28)/t19-,20-/m0/s1
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n/an/a 220n/an/an/an/an/an/a



Celltech Chiroscience

Curated by ChEMBL


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


Bioorg Med Chem Lett 10: 997-9 (2000)


Article DOI: 10.1016/s0960-894x(00)00147-5
BindingDB Entry DOI: 10.7270/Q23J3C6F
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50089015
PNG
((S)-2-[((R)-3-Acetyl-thiazolidine-4-carbonyl)-amin...)
Show SMILES COc1ccc(C[C@H](NC(=O)[C@@H]2CSCN2C(C)=O)C(O)=O)cc1
Show InChI InChI=1S/C16H20N2O5S/c1-10(19)18-9-24-8-14(18)15(20)17-13(16(21)22)7-11-3-5-12(23-2)6-4-11/h3-6,13-14H,7-9H2,1-2H3,(H,17,20)(H,21,22)/t13-,14-/m0/s1
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n/an/a 310n/an/an/an/an/an/a



Celltech Chiroscience

Curated by ChEMBL


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


Bioorg Med Chem Lett 10: 997-9 (2000)


Article DOI: 10.1016/s0960-894x(00)00147-5
BindingDB Entry DOI: 10.7270/Q23J3C6F
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50089010
PNG
((S)-2-[((R)-3-Acetyl-thiazolidine-4-carbonyl)-amin...)
Show SMILES CC(=O)N1CSC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(O)=O
Show InChI InChI=1S/C15H18N2O4S/c1-10(18)17-9-22-8-13(17)14(19)16-12(15(20)21)7-11-5-3-2-4-6-11/h2-6,12-13H,7-9H2,1H3,(H,16,19)(H,20,21)/t12-,13-/m0/s1
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n/an/a 360n/an/an/an/an/an/a



Celltech Chiroscience

Curated by ChEMBL


Assay Description
The antagonist activity was evaluated by alphaIlb-beta3 cell assay


Bioorg Med Chem Lett 10: 997-9 (2000)


Article DOI: 10.1016/s0960-894x(00)00147-5
BindingDB Entry DOI: 10.7270/Q23J3C6F
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50089003
PNG
((S)-2-[((S)-3-Acetyl-thiazolidine-4-carbonyl)-amin...)
Show SMILES CC(=O)N1CSC[C@@H]1C(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(O)=O
Show InChI InChI=1S/C22H24N2O5S/c1-15(25)24-14-30-13-20(24)21(26)23-19(22(27)28)11-16-7-9-18(10-8-16)29-12-17-5-3-2-4-6-17/h2-10,19-20H,11-14H2,1H3,(H,23,26)(H,27,28)/t19-,20+/m0/s1
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n/an/a 1.48E+3n/an/an/an/an/an/a



Celltech Chiroscience

Curated by ChEMBL


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


Bioorg Med Chem Lett 10: 997-9 (2000)


Article DOI: 10.1016/s0960-894x(00)00147-5
BindingDB Entry DOI: 10.7270/Q23J3C6F
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50089011
PNG
((S)-2-[((R)-3-Acetyl-thiazolidine-4-carbonyl)-amin...)
Show SMILES CC(=O)N1CSC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O
Show InChI InChI=1S/C15H18N2O5S/c1-9(18)17-8-23-7-13(17)14(20)16-12(15(21)22)6-10-2-4-11(19)5-3-10/h2-5,12-13,19H,6-8H2,1H3,(H,16,20)(H,21,22)/t12-,13-/m0/s1
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n/an/a 2.74E+3n/an/an/an/an/an/a



Celltech Chiroscience

Curated by ChEMBL


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


Bioorg Med Chem Lett 10: 997-9 (2000)


Article DOI: 10.1016/s0960-894x(00)00147-5
BindingDB Entry DOI: 10.7270/Q23J3C6F
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50089002
PNG
((R)-2-[((R)-3-Acetyl-thiazolidine-4-carbonyl)-amin...)
Show SMILES CC(=O)N1CSC[C@H]1C(=O)N[C@@H](CSCCCNC(=O)C12CC3CC(CC(C3)C1)C2)C(O)=O
Show InChI InChI=1S/C23H35N3O5S2/c1-14(27)26-13-33-12-19(26)20(28)25-18(21(29)30)11-32-4-2-3-24-22(31)23-8-15-5-16(9-23)7-17(6-15)10-23/h15-19H,2-13H2,1H3,(H,24,31)(H,25,28)(H,29,30)/t15?,16?,17?,18-,19-,23?/m0/s1
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n/an/a 8.04E+3n/an/an/an/an/an/a



Celltech Chiroscience

Curated by ChEMBL


Assay Description
Antagonistic activity against VLA-4 (derived from ramos cells) binding to recombinant human VCAM


Bioorg Med Chem Lett 10: 997-9 (2000)


Article DOI: 10.1016/s0960-894x(00)00147-5
BindingDB Entry DOI: 10.7270/Q23J3C6F
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50089013
PNG
((S)-2-[((R)-3-Acetyl-thiazolidine-4-carbonyl)-amin...)
Show SMILES CC(=O)N1CSC[C@H]1C(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(O)=O
Show InChI InChI=1S/C22H24N2O5S/c1-15(25)24-14-30-13-20(24)21(26)23-19(22(27)28)11-16-7-9-18(10-8-16)29-12-17-5-3-2-4-6-17/h2-10,19-20H,11-14H2,1H3,(H,23,26)(H,27,28)/t19-,20-/m0/s1
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n/an/a 1.95E+4n/an/an/an/an/an/a



Celltech Chiroscience

Curated by ChEMBL


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


Bioorg Med Chem Lett 10: 997-9 (2000)


Article DOI: 10.1016/s0960-894x(00)00147-5
BindingDB Entry DOI: 10.7270/Q23J3C6F
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50089010
PNG
((S)-2-[((R)-3-Acetyl-thiazolidine-4-carbonyl)-amin...)
Show SMILES CC(=O)N1CSC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(O)=O
Show InChI InChI=1S/C15H18N2O4S/c1-10(18)17-9-22-8-13(17)14(19)16-12(15(20)21)7-11-5-3-2-4-6-11/h2-6,12-13H,7-9H2,1H3,(H,16,19)(H,20,21)/t12-,13-/m0/s1
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n/an/a 3.53E+4n/an/an/an/an/an/a



Celltech Chiroscience

Curated by ChEMBL


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


Bioorg Med Chem Lett 10: 997-9 (2000)


Article DOI: 10.1016/s0960-894x(00)00147-5
BindingDB Entry DOI: 10.7270/Q23J3C6F
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50089015
PNG
((S)-2-[((R)-3-Acetyl-thiazolidine-4-carbonyl)-amin...)
Show SMILES COc1ccc(C[C@H](NC(=O)[C@@H]2CSCN2C(C)=O)C(O)=O)cc1
Show InChI InChI=1S/C16H20N2O5S/c1-10(19)18-9-24-8-14(18)15(20)17-13(16(21)22)7-11-3-5-12(23-2)6-4-11/h3-6,13-14H,7-9H2,1-2H3,(H,17,20)(H,21,22)/t13-,14-/m0/s1
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n/an/a 7.66E+4n/an/an/an/an/an/a



Celltech Chiroscience

Curated by ChEMBL


Assay Description
Antagonistic activity against VLA-4 (derived from ramos cells) binding to recombinant human VCAM


Bioorg Med Chem Lett 10: 997-9 (2000)


Article DOI: 10.1016/s0960-894x(00)00147-5
BindingDB Entry DOI: 10.7270/Q23J3C6F
More data for this
Ligand-Target Pair
Integrin beta-2/Intercellular adhesion molecule-1 /Leukocyte adhesion glycoprotein LFA-1 alpha


(Homo sapiens)
BDBM50089005
PNG
((S)-2-[((S)-3-Acetyl-thiazolidine-4-carbonyl)-amin...)
Show SMILES CC(=O)N1CSC[C@@H]1C(=O)N[C@@H](Cc1ccc(OCc2c(Cl)cccc2Cl)cc1)C(O)=O
Show InChI InChI=1S/C22H22Cl2N2O5S/c1-13(27)26-12-32-11-20(26)21(28)25-19(22(29)30)9-14-5-7-15(8-6-14)31-10-16-17(23)3-2-4-18(16)24/h2-8,19-20H,9-12H2,1H3,(H,25,28)(H,29,30)/t19-,20+/m0/s1
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n/an/a>2.00E+5n/an/an/an/an/an/a



Celltech Chiroscience

Curated by ChEMBL


Assay Description
Antagonistic activity against VLA-4 (derived from ramos cells) binding to recombinant human VCAM


Bioorg Med Chem Lett 10: 997-9 (2000)


Article DOI: 10.1016/s0960-894x(00)00147-5
BindingDB Entry DOI: 10.7270/Q23J3C6F
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50089011
PNG
((S)-2-[((R)-3-Acetyl-thiazolidine-4-carbonyl)-amin...)
Show SMILES CC(=O)N1CSC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O
Show InChI InChI=1S/C15H18N2O5S/c1-9(18)17-8-23-7-13(17)14(20)16-12(15(21)22)6-10-2-4-11(19)5-3-10/h2-5,12-13,19H,6-8H2,1H3,(H,16,20)(H,21,22)/t12-,13-/m0/s1
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n/an/a 2.63E+5n/an/an/an/an/an/a



Celltech Chiroscience

Curated by ChEMBL


Assay Description
Antagonistic activity against VLA-4 (derived from ramos cells) binding to recombinant human VCAM


Bioorg Med Chem Lett 10: 997-9 (2000)


Article DOI: 10.1016/s0960-894x(00)00147-5
BindingDB Entry DOI: 10.7270/Q23J3C6F
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50089005
PNG
((S)-2-[((S)-3-Acetyl-thiazolidine-4-carbonyl)-amin...)
Show SMILES CC(=O)N1CSC[C@@H]1C(=O)N[C@@H](Cc1ccc(OCc2c(Cl)cccc2Cl)cc1)C(O)=O
Show InChI InChI=1S/C22H22Cl2N2O5S/c1-13(27)26-12-32-11-20(26)21(28)25-19(22(29)30)9-14-5-7-15(8-6-14)31-10-16-17(23)3-2-4-18(16)24/h2-8,19-20H,9-12H2,1H3,(H,25,28)(H,29,30)/t19-,20+/m0/s1
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n/an/a>4.00E+5n/an/an/an/an/an/a



Celltech Chiroscience

Curated by ChEMBL


Assay Description
Antagonistic activity against VLA-4 (derived from ramos cells) binding to recombinant human VCAM


Bioorg Med Chem Lett 10: 997-9 (2000)


Article DOI: 10.1016/s0960-894x(00)00147-5
BindingDB Entry DOI: 10.7270/Q23J3C6F
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens-Homo sapiens (Human))
BDBM50089005
PNG
((S)-2-[((S)-3-Acetyl-thiazolidine-4-carbonyl)-amin...)
Show SMILES CC(=O)N1CSC[C@@H]1C(=O)N[C@@H](Cc1ccc(OCc2c(Cl)cccc2Cl)cc1)C(O)=O
Show InChI InChI=1S/C22H22Cl2N2O5S/c1-13(27)26-12-32-11-20(26)21(28)25-19(22(29)30)9-14-5-7-15(8-6-14)31-10-16-17(23)3-2-4-18(16)24/h2-8,19-20H,9-12H2,1H3,(H,25,28)(H,29,30)/t19-,20+/m0/s1
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n/an/a>8.00E+5n/an/an/an/an/an/a



Celltech Chiroscience

Curated by ChEMBL


Assay Description
Antagonistic activity against VLA-4 (derived from ramos cells) binding to recombinant human VCAM by ELISA assay


Bioorg Med Chem Lett 10: 997-9 (2000)


Article DOI: 10.1016/s0960-894x(00)00147-5
BindingDB Entry DOI: 10.7270/Q23J3C6F
More data for this
Ligand-Target Pair
ITGA5/ITGB1


(Homo sapiens (human)-Homo sapiens (Human))
BDBM50089005
PNG
((S)-2-[((S)-3-Acetyl-thiazolidine-4-carbonyl)-amin...)
Show SMILES CC(=O)N1CSC[C@@H]1C(=O)N[C@@H](Cc1ccc(OCc2c(Cl)cccc2Cl)cc1)C(O)=O
Show InChI InChI=1S/C22H22Cl2N2O5S/c1-13(27)26-12-32-11-20(26)21(28)25-19(22(29)30)9-14-5-7-15(8-6-14)31-10-16-17(23)3-2-4-18(16)24/h2-8,19-20H,9-12H2,1H3,(H,25,28)(H,29,30)/t19-,20+/m0/s1
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n/an/a>8.00E+5n/an/an/an/an/an/a



Celltech Chiroscience

Curated by ChEMBL


Assay Description
Inhibition of alpha5-beta1 integrin mediated cell adhesion


Bioorg Med Chem Lett 10: 997-9 (2000)


Article DOI: 10.1016/s0960-894x(00)00147-5
BindingDB Entry DOI: 10.7270/Q23J3C6F
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%