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Compile Data Set for Download or QSAR

Found 47 hits from Celltech Chiroscience   
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))
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))
BDBM50089000
PNG
((6S,9R,14R,16aS)-9-[(Adamantane-1-carbonyl)-amino]...)
Show SMILES OC(=O)C[C@H]1CN2CCCC[C@H]2C(=O)N[C@@H](CSSC[C@H](NC(=O)C23CC4CC(CC(C4)C2)C3)C(=O)N1)C(O)=O
Show InChI InChI=1S/C27H40N4O7S2/c32-22(33)8-18-12-31-4-2-1-3-21(31)24(35)29-20(25(36)37)14-40-39-13-19(23(34)28-18)30-26(38)27-9-15-5-16(10-27)7-17(6-15)11-27/h15-21H,1-14H2,(H,28,34)(H,29,35)(H,30,38)(H,32,33)(H,36,37)/t15?,16?,17?,18-,19-,20-,21-,27?/m0/s1
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n/an/a 12n/an/an/an/an/an/a



Celltech Chiroscience

Curated by ChEMBL


Assay Description
Inhibition of VCAM (vascular cell adhesion molecule) adhesion to alpha4-beta1 integrin of leukocyte cells


Bioorg Med Chem Lett 10: 993-5 (2000)


Article DOI: 10.1016/s0960-894x(00)00146-3
BindingDB Entry DOI: 10.7270/Q2RJ4KRC
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))
BDBM50088995
PNG
((5S,8R,13R,15aR)-8-[(Adamantane-1-carbonyl)-amino]...)
Show SMILES OC(=O)C[C@H]1CN2CSC[C@H]2C(=O)N[C@@H](CSSC[C@H](NC(=O)C23CC4CC(CC(C4)C2)C3)C(=O)N1)C(O)=O
Show InChI InChI=1S/C25H36N4O7S3/c30-20(31)4-16-8-29-12-37-11-19(29)22(33)27-18(23(34)35)10-39-38-9-17(21(32)26-16)28-24(36)25-5-13-1-14(6-25)3-15(2-13)7-25/h13-19H,1-12H2,(H,26,32)(H,27,33)(H,28,36)(H,30,31)(H,34,35)/t13?,14?,15?,16-,17-,18-,19-,25?/m0/s1
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n/an/a 47n/an/an/an/an/an/a



Celltech Chiroscience

Curated by ChEMBL


Assay Description
Inhibition of VCAM (vascular cell adhesion molecule) adhesion to alpha4-beta1 integrin of leukocyte cells


Bioorg Med Chem Lett 10: 993-5 (2000)


Article DOI: 10.1016/s0960-894x(00)00146-3
BindingDB Entry DOI: 10.7270/Q2RJ4KRC
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
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50088989
PNG
((5S,8R,13R,15aS)-8-[(Adamantane-1-carbonyl)-amino]...)
Show SMILES OC(=O)C[C@H]1CN2CCC[C@H]2C(=O)N[C@@H](CSSC[C@H](NC(=O)C23CC4CC(CC(C4)C2)C3)C(=O)N1)C(O)=O
Show InChI InChI=1S/C26H38N4O7S2/c31-21(32)7-17-11-30-3-1-2-20(30)23(34)28-19(24(35)36)13-39-38-12-18(22(33)27-17)29-25(37)26-8-14-4-15(9-26)6-16(5-14)10-26/h14-20H,1-13H2,(H,27,33)(H,28,34)(H,29,37)(H,31,32)(H,35,36)/t14?,15?,16?,17-,18-,19-,20-,26?/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 VCAM (vascular cell adhesion molecule) adhesion to alpha4-beta1 integrin of leukocyte cells


Bioorg Med Chem Lett 10: 993-5 (2000)


Article DOI: 10.1016/s0960-894x(00)00146-3
BindingDB Entry DOI: 10.7270/Q2RJ4KRC
More data for this
Ligand-Target Pair
Integrin α4β7


(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))
BDBM50088998
PNG
((R)-2-[((R)-3-Acetyl-thiazolidine-4-carbonyl)-amin...)
Show SMILES CC(=O)N1CSC[C@H]1C(=O)N[C@@H](CSSCCNC(=O)C12CC3CC(CC(C3)C1)C2)C(O)=O
Show InChI InChI=1S/C22H33N3O5S3/c1-13(26)25-12-31-11-18(25)19(27)24-17(20(28)29)10-33-32-3-2-23-21(30)22-7-14-4-15(8-22)6-16(5-14)9-22/h14-18H,2-12H2,1H3,(H,23,30)(H,24,27)(H,28,29)/t14?,15?,16?,17-,18-,22?/m0/s1
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n/an/a 280n/an/an/an/an/an/a



Celltech Chiroscience

Curated by ChEMBL


Assay Description
Inhibition of VCAM (vascular cell adhesion molecule) adhesion to alpha4-beta1 integrin of leukocyte cells


Bioorg Med Chem Lett 10: 993-5 (2000)


Article DOI: 10.1016/s0960-894x(00)00146-3
BindingDB Entry DOI: 10.7270/Q2RJ4KRC
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))
BDBM50088996
PNG
((5S,8R,13R,15aS)-8-[(Adamantane-1-carbonyl)-amino]...)
Show SMILES C[C@H]1CN2CCC[C@H]2C(=O)N[C@@H](CSSC[C@H](NC(=O)C23CC4CC(CC(C4)C2)C3)C(=O)N1)C(O)=O
Show InChI InChI=1S/C25H38N4O5S2/c1-14-11-29-4-2-3-20(29)22(31)27-19(23(32)33)13-36-35-12-18(21(30)26-14)28-24(34)25-8-15-5-16(9-25)7-17(6-15)10-25/h14-20H,2-13H2,1H3,(H,26,30)(H,27,31)(H,28,34)(H,32,33)/t14-,15?,16?,17?,18-,19-,20-,25?/m0/s1
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n/an/a 330n/an/an/an/an/an/a



Celltech Chiroscience

Curated by ChEMBL


Assay Description
Inhibition of VCAM (vascular cell adhesion molecule) adhesion to alpha4-beta1 integrin of leukocyte cells


Bioorg Med Chem Lett 10: 993-5 (2000)


Article DOI: 10.1016/s0960-894x(00)00146-3
BindingDB Entry DOI: 10.7270/Q2RJ4KRC
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))
BDBM50088991
PNG
((R)-2-[((S)-1-Acetyl-piperidine-2-carbonyl)-amino]...)
Show SMILES CC(=O)N1CCCC[C@H]1C(=O)N[C@@H](CSSCCNC(=O)C12CC3CC(CC(C3)C1)C2)C(O)=O
Show InChI InChI=1S/C24H37N3O5S2/c1-15(28)27-6-3-2-4-20(27)21(29)26-19(22(30)31)14-34-33-7-5-25-23(32)24-11-16-8-17(12-24)10-18(9-16)13-24/h16-20H,2-14H2,1H3,(H,25,32)(H,26,29)(H,30,31)/t16?,17?,18?,19-,20-,24?/m0/s1
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n/an/a 425n/an/an/an/an/an/a



Celltech Chiroscience

Curated by ChEMBL


Assay Description
Inhibition of VCAM (vascular cell adhesion molecule) adhesion to alpha4-beta1 integrin of leukocyte cells


Bioorg Med Chem Lett 10: 993-5 (2000)


Article DOI: 10.1016/s0960-894x(00)00146-3
BindingDB Entry DOI: 10.7270/Q2RJ4KRC
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))
BDBM50088988
PNG
((R)-2-[((S)-1-Acetyl-pyrrolidine-2-carbonyl)-amino...)
Show SMILES CC(=O)N1CCC[C@H]1C(=O)N[C@@H](CSSCCNC(=O)C12CC3CC(CC(C3)C1)C2)C(O)=O
Show InChI InChI=1S/C23H35N3O5S2/c1-14(27)26-5-2-3-19(26)20(28)25-18(21(29)30)13-33-32-6-4-24-22(31)23-10-15-7-16(11-23)9-17(8-15)12-23/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 2.34E+3n/an/an/an/an/an/a



Celltech Chiroscience

Curated by ChEMBL


Assay Description
Inhibition of VCAM (vascular cell adhesion molecule) adhesion to alpha4-beta1 integrin of leukocyte cells


Bioorg Med Chem Lett 10: 993-5 (2000)


Article DOI: 10.1016/s0960-894x(00)00146-3
BindingDB Entry DOI: 10.7270/Q2RJ4KRC
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))
BDBM50088997
PNG
((R)-2-[(Adamantane-1-carbonyl)-amino]-3-{2-[(adama...)
Show SMILES OC(=O)[C@H](CSSCCNC(=O)C12CC3CC(CC(C3)C1)C2)NC(=O)C12CC3CC(CC(C3)C1)C2
Show InChI InChI=1S/C27H40N2O4S2/c30-23(31)22(29-25(33)27-12-19-6-20(13-27)8-21(7-19)14-27)15-35-34-2-1-28-24(32)26-9-16-3-17(10-26)5-18(4-16)11-26/h16-22H,1-15H2,(H,28,32)(H,29,33)(H,30,31)/t16?,17?,18?,19?,20?,21?,22-,26?,27?/m0/s1
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n/an/a 4.10E+3n/an/an/an/an/an/a



Celltech Chiroscience

Curated by ChEMBL


Assay Description
Inhibition of VCAM (vascular cell adhesion molecule) adhesion to alpha4-beta1 integrin of leukocyte cells


Bioorg Med Chem Lett 10: 993-5 (2000)


Article DOI: 10.1016/s0960-894x(00)00146-3
BindingDB Entry DOI: 10.7270/Q2RJ4KRC
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50088993
PNG
(2-[(Adamantane-1-carbonyl)-amino]-3-{2-[(adamantan...)
Show SMILES COC(=O)[C@H](CSSC[C@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(O)=O)NC(=O)C12CC3CC(CC(C3)C1)C2
Show InChI InChI=1S/C29H42N2O6S2/c1-37-25(34)23(31-27(36)29-11-19-5-20(12-29)7-21(6-19)13-29)15-39-38-14-22(24(32)33)30-26(35)28-8-16-2-17(9-28)4-18(3-16)10-28/h16-23H,2-15H2,1H3,(H,30,35)(H,31,36)(H,32,33)/t16?,17?,18?,19?,20?,21?,22-,23-,28?,29?/m0/s1
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n/an/a 5.10E+3n/an/an/an/an/an/a



Celltech Chiroscience

Curated by ChEMBL


Assay Description
Inhibition of VCAM (vascular cell adhesion molecule) adhesion to alpha4-beta1 integrin of leukocyte cells


Bioorg Med Chem Lett 10: 993-5 (2000)


Article DOI: 10.1016/s0960-894x(00)00146-3
BindingDB Entry DOI: 10.7270/Q2RJ4KRC
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50088992
PNG
(2-[(Adamantane-1-carbonyl)-amino]-3-{2-[(adamantan...)
Show SMILES OC(=O)[C@H](CSSC[C@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(O)=O)NC(=O)C12CC3CC(CC(C3)C1)C2
Show InChI InChI=1S/C28H40N2O6S2/c31-23(32)21(29-25(35)27-7-15-1-16(8-27)3-17(2-15)9-27)13-37-38-14-22(24(33)34)30-26(36)28-10-18-4-19(11-28)6-20(5-18)12-28/h15-22H,1-14H2,(H,29,35)(H,30,36)(H,31,32)(H,33,34)/t15?,16?,17?,18?,19?,20?,21-,22-,27?,28?/m0/s1
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n/an/a 7.30E+3n/an/an/an/an/an/a



Celltech Chiroscience

Curated by ChEMBL


Assay Description
Inhibition of VCAM (vascular cell adhesion molecule) adhesion to alpha4-beta1 integrin of leukocyte cells


Bioorg Med Chem Lett 10: 993-5 (2000)


Article DOI: 10.1016/s0960-894x(00)00146-3
BindingDB Entry DOI: 10.7270/Q2RJ4KRC
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))
BDBM50088999
PNG
(2-[(1-Acetyl-pyrrolidine-2-carbonyl)-amino]-3-{2-[...)
Show SMILES COC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H]1CCCN1C(C)=O)C(O)=O)NC(=O)C12CC3CC(CC(C3)C1)C2
Show InChI InChI=1S/C25H37N3O7S2/c1-14(29)28-5-3-4-20(28)21(30)26-18(22(31)32)12-36-37-13-19(23(33)35-2)27-24(34)25-9-15-6-16(10-25)8-17(7-15)11-25/h15-20H,3-13H2,1-2H3,(H,26,30)(H,27,34)(H,31,32)/t15?,16?,17?,18-,19-,20-,25?/m0/s1
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n/an/a 2.52E+4n/an/an/an/an/an/a



Celltech Chiroscience

Curated by ChEMBL


Assay Description
Inhibition of VCAM (vascular cell adhesion molecule) adhesion to alpha4-beta1 integrin of leukocyte cells


Bioorg Med Chem Lett 10: 993-5 (2000)


Article DOI: 10.1016/s0960-894x(00)00146-3
BindingDB Entry DOI: 10.7270/Q2RJ4KRC
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))
BDBM50088990
PNG
(8-(1-adamantylcarboxamido)-11-methyl-1,9-dioxoperh...)
Show SMILES C[C@H]1CN2CCC[C@H]2C(=O)N[C@@H](CSSC[C@H](NC(=O)C23CC4CC(CC(C4)C2)C3)C(=O)N1)C(=O)ON
Show InChI InChI=1S/C25H39N5O5S2/c1-14-11-30-4-2-3-20(30)22(32)28-19(23(33)35-26)13-37-36-12-18(21(31)27-14)29-24(34)25-8-15-5-16(9-25)7-17(6-15)10-25/h14-20H,2-13,26H2,1H3,(H,27,31)(H,28,32)(H,29,34)/t14-,15?,16?,17?,18-,19-,20-,25?/m0/s1
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n/an/a 4.10E+4n/an/an/an/an/an/a



Celltech Chiroscience

Curated by ChEMBL


Assay Description
Inhibition of VCAM (vascular cell adhesion molecule) adhesion to alpha4-beta1 integrin of leukocyte cells


Bioorg Med Chem Lett 10: 993-5 (2000)


Article DOI: 10.1016/s0960-894x(00)00146-3
BindingDB Entry DOI: 10.7270/Q2RJ4KRC
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 (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>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
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50088994
PNG
(2-[(Adamantane-1-carbonyl)-amino]-3-{2-[(adamantan...)
Show SMILES COC(=O)[C@H](CSSC[C@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)OC)NC(=O)C12CC3CC(CC(C3)C1)C2
Show InChI InChI=1S/C30H44N2O6S2/c1-37-25(33)23(31-27(35)29-9-17-3-18(10-29)5-19(4-17)11-29)15-39-40-16-24(26(34)38-2)32-28(36)30-12-20-6-21(13-30)8-22(7-20)14-30/h17-24H,3-16H2,1-2H3,(H,31,35)(H,32,36)/t17?,18?,19?,20?,21?,22?,23-,24-,29?,30?/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 VCAM (vascular cell adhesion molecule) adhesion to alpha4-beta1 integrin of leukocyte cells


Bioorg Med Chem Lett 10: 993-5 (2000)


Article DOI: 10.1016/s0960-894x(00)00146-3
BindingDB Entry DOI: 10.7270/Q2RJ4KRC
More data for this
Ligand-Target Pair
ITGA5/ITGB1


(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
ITGAV/ITGB3


(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