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Compile Data Set for Download or QSAR

Found 66 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))
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 2n/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))
BDBM50087584
PNG
((S)-2-[(Acridine-9-carbonyl)-amino]-3-(4-pentyloxy...)
Show SMILES CCCCCOc1ccc(C[C@H](NC(=O)c2c3ccccc3nc3ccccc23)C(O)=O)cc1
Show InChI InChI=1S/C28H28N2O4/c1-2-3-8-17-34-20-15-13-19(14-16-20)18-25(28(32)33)30-27(31)26-21-9-4-6-11-23(21)29-24-12-7-5-10-22(24)26/h4-7,9-16,25H,2-3,8,17-18H2,1H3,(H,30,31)(H,32,33)/t25-/m0/s1
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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))
BDBM50087581
PNG
((S)-3-(4-Pentyloxy-phenyl)-2-(2,4,6-trimethyl-benz...)
Show SMILES CCCCCOc1ccc(C[C@H](NC(=O)c2c(C)cc(C)cc2C)C(O)=O)cc1
Show InChI InChI=1S/C24H31NO4/c1-5-6-7-12-29-20-10-8-19(9-11-20)15-21(24(27)28)25-23(26)22-17(3)13-16(2)14-18(22)4/h8-11,13-14,21H,5-7,12,15H2,1-4H3,(H,25,26)(H,27,28)/t21-/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))
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))
BDBM50087579
PNG
((S)-2-[(1-Methyl-5-oxo-2-pyridin-3-yl-pyrrolidine-...)
Show SMILES CCCCCOc1ccc(C[C@H](NC(=O)C2CC(=O)N(C)C2c2cccnc2)C(O)=O)cc1
Show InChI InChI=1S/C25H31N3O5/c1-3-4-5-13-33-19-10-8-17(9-11-19)14-21(25(31)32)27-24(30)20-15-22(29)28(2)23(20)18-7-6-12-26-16-18/h6-12,16,20-21,23H,3-5,13-15H2,1-2H3,(H,27,30)(H,31,32)/t20?,21-,23?/m0/s1
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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))
BDBM50087585
PNG
(2-[3-acetyl-(4R)-1,3-thiazolan-4-ylcarboxamido]-3-...)
Show SMILES CCCCCOc1ccc(C[C@H](NC(=O)[C@@H]2CSCN2C(C)=O)C(O)=O)cc1
Show InChI InChI=1S/C20H28N2O5S/c1-3-4-5-10-27-16-8-6-15(7-9-16)11-17(20(25)26)21-19(24)18-12-28-13-22(18)14(2)23/h6-9,17-18H,3-5,10-13H2,1-2H3,(H,21,24)(H,25,26)/t17-,18-/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))
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))
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))
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))
BDBM50087592
PNG
((S)-3-(4-Pentyloxy-phenyl)-2-[(pyridine-3-carbonyl...)
Show SMILES CCCCCOc1ccc(C[C@H](NC(=O)c2cccnc2)C(O)=O)cc1
Show InChI InChI=1S/C20H24N2O4/c1-2-3-4-12-26-17-9-7-15(8-10-17)13-18(20(24)25)22-19(23)16-6-5-11-21-14-16/h5-11,14,18H,2-4,12-13H2,1H3,(H,22,23)(H,24,25)/t18-/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))
BDBM50087589
PNG
((S)-2-[((S)-1-Benzyl-5-oxo-pyrrolidine-2-carbonyl)...)
Show SMILES CCCCCOc1ccc(C[C@H](NC(=O)[C@@H]2CCC(=O)N2Cc2ccccc2)C(O)=O)cc1
Show InChI InChI=1S/C26H32N2O5/c1-2-3-7-16-33-21-12-10-19(11-13-21)17-22(26(31)32)27-25(30)23-14-15-24(29)28(23)18-20-8-5-4-6-9-20/h4-6,8-13,22-23H,2-3,7,14-18H2,1H3,(H,27,30)(H,31,32)/t22-,23-/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))
BDBM50087582
PNG
((S)-2-{2-(2-Amino-thiazol-4-yl)-2-[(E)-methoxyimin...)
Show SMILES CCCCCOc1ccc(C[C@H](NC(=O)C(=N\OC)\c2csc(N)n2)C(O)=O)cc1
Show InChI InChI=1S/C20H26N4O5S/c1-3-4-5-10-29-14-8-6-13(7-9-14)11-15(19(26)27)22-18(25)17(24-28-2)16-12-30-20(21)23-16/h6-9,12,15H,3-5,10-11H2,1-2H3,(H2,21,23)(H,22,25)(H,26,27)/b24-17+/t15-/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))
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
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))
BDBM50087588
PNG
((S)-2-[(2,2-Dichloro-1-methyl-cyclopropanecarbonyl...)
Show SMILES CCCCCOc1ccc(C[C@H](NC(=O)C2(C)CC2(Cl)Cl)C(O)=O)cc1
Show InChI InChI=1S/C19H25Cl2NO4/c1-3-4-5-10-26-14-8-6-13(7-9-14)11-15(16(23)24)22-17(25)18(2)12-19(18,20)21/h6-9,15H,3-5,10-12H2,1-2H3,(H,22,25)(H,23,24)/t15-,18?/m0/s1
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n/an/a 60n/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))
BDBM50087583
PNG
(6-(4-{(S)-2-[((S)-1-Benzyl-5-oxo-pyrrolidine-2-car...)
Show SMILES OC(=O)CCCC#Cc1ccc(C[C@H](NC(=O)[C@@H]2CCC(=O)N2Cc2ccccc2)C(O)=O)cc1
Show InChI InChI=1S/C27H28N2O6/c30-24-16-15-23(29(24)18-21-8-4-1-5-9-21)26(33)28-22(27(34)35)17-20-13-11-19(12-14-20)7-3-2-6-10-25(31)32/h1,4-5,8-9,11-14,22-23H,2,6,10,15-18H2,(H,28,33)(H,31,32)(H,34,35)/t22-,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))
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))
BDBM50087586
PNG
((R)-3-({(S)-1-Carboxy-2-[4-(5-carboxy-pent-1-ynyl)...)
Show SMILES CC(C)(C)OC(=O)N1CCC[C@H](CC(=O)N[C@@H](Cc2ccc(cc2)C#CCCCC(O)=O)C(O)=O)C1
Show InChI InChI=1S/C27H36N2O7/c1-27(2,3)36-26(35)29-15-7-9-21(18-29)17-23(30)28-22(25(33)34)16-20-13-11-19(12-14-20)8-5-4-6-10-24(31)32/h11-14,21-22H,4,6-7,9-10,15-18H2,1-3H3,(H,28,30)(H,31,32)(H,33,34)/t21-,22+/m1/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))
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
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))
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
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))
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))
BDBM50087593
PNG
((S)-2-[2-(3-Guanidino-phenyl)-acetylamino]-3-(4-he...)
Show SMILES CCCCCCc1ccc(C[C@H](NC(=O)Cc2cccc(c2)N=C(N)N)C(O)=O)cc1
Show InChI InChI=1S/C24H32N4O3/c1-2-3-4-5-7-17-10-12-18(13-11-17)15-21(23(30)31)28-22(29)16-19-8-6-9-20(14-19)27-24(25)26/h6,8-14,21H,2-5,7,15-16H2,1H3,(H,28,29)(H,30,31)(H4,25,26,27)/t21-/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
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