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Compile Data Set for Download or QSAR

Found 93 hits with Last Name = 'gerber' and Initial = 'l'   
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))
BDBM50428946
PNG
(CHEMBL2333168)
Show SMILES Cc1c(-c2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(O)=O)cc2)c(=O)n(C)c(=O)n1C
Show InChI InChI=1/C23H21Cl2N3O5/c1-12-18(21(30)28(3)23(33)27(12)2)14-9-7-13(8-10-14)11-17(22(31)32)26-20(29)19-15(24)5-4-6-16(19)25/h4-10,17H,11H2,1-3H3,(H,26,29)(H,31,32)/t17-/s2
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n/an/a 8n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of human VCAM1 binding to integrin alpha4beta1 receptor in human Ramos cells labeled with Calcein AM


Bioorg Med Chem Lett 23: 1026-31 (2013)


Article DOI: 10.1016/j.bmcl.2012.12.026
BindingDB Entry DOI: 10.7270/Q2FN17JN
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50117069
PNG
((S)-2-(2-Chloro-6-methyl-benzoylamino)-3-[4-(2,6-d...)
Show SMILES Cc1cccc(Cl)c1C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(O)=O
Show InChI InChI=1S/C24H19Cl3N2O4/c1-13-4-2-5-16(25)20(13)22(30)29-19(24(32)33)12-14-8-10-15(11-9-14)28-23(31)21-17(26)6-3-7-18(21)27/h2-11,19H,12H2,1H3,(H,28,31)(H,29,30)(H,32,33)/t19-/m0/s1
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n/an/a 10n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of human VCAM1 binding to integrin alpha4beta1 receptor in human Ramos cells labeled with Calcein AM


Bioorg Med Chem Lett 23: 1026-31 (2013)


Article DOI: 10.1016/j.bmcl.2012.12.026
BindingDB Entry DOI: 10.7270/Q2FN17JN
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50428932
PNG
(CHEMBL2332752)
Show SMILES Cc1cc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(O)=O)ccc1-c1c(C)n(C)c(=O)n(C)c1=O
Show InChI InChI=1/C24H23Cl2N3O5/c1-12-10-14(8-9-15(12)19-13(2)28(3)24(34)29(4)22(19)31)11-18(23(32)33)27-21(30)20-16(25)6-5-7-17(20)26/h5-10,18H,11H2,1-4H3,(H,27,30)(H,32,33)/t18-/s2
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n/an/a 10n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of human VCAM1 binding to integrin alpha4beta1 receptor in human Ramos cells labeled with Calcein AM


Bioorg Med Chem Lett 23: 1026-31 (2013)


Article DOI: 10.1016/j.bmcl.2012.12.026
BindingDB Entry DOI: 10.7270/Q2FN17JN
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50117069
PNG
((S)-2-(2-Chloro-6-methyl-benzoylamino)-3-[4-(2,6-d...)
Show SMILES Cc1cccc(Cl)c1C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(O)=O
Show InChI InChI=1S/C24H19Cl3N2O4/c1-13-4-2-5-16(25)20(13)22(30)29-19(24(32)33)12-14-8-10-15(11-9-14)28-23(31)21-17(26)6-3-7-18(21)27/h2-11,19H,12H2,1H3,(H,28,31)(H,29,30)(H,32,33)/t19-/m0/s1
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n/an/a 10n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of human VCAM1 binding to integrin alpha4beta1 receptor in human Ramos cells labeled with Calcein AM


Bioorg Med Chem Lett 23: 1036-40 (2013)


Article DOI: 10.1016/j.bmcl.2012.12.019
BindingDB Entry DOI: 10.7270/Q2KD207X
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2


(Homo sapiens (Human))
BDBM50363957
PNG
(CHEMBL1952210)
Show SMILES COc1ccc(cc1)N1Cc2cnc(Nc3ccccc3)nc2N([C@@H]2CC[C@@H](O)C2)C1=O
Show InChI InChI=1/C24H25N5O3/c1-32-21-11-8-18(9-12-21)28-15-16-14-25-23(26-17-5-3-2-4-6-17)27-22(16)29(24(28)31)19-7-10-20(30)13-19/h2-6,8-9,11-12,14,19-20,30H,7,10,13,15H2,1H3,(H,25,26,27)/t19-,20-/s2
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n/an/a 12n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant EE-tagged intracellular domain of KDR using biotin-EEEEYFELVAKKKK as substrate by HTRF assay


Bioorg Med Chem 13: 4835-41 (2005)


Article DOI: 10.1016/j.bmc.2005.05.012
BindingDB Entry DOI: 10.7270/Q2H41RWS
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2


(Homo sapiens (Human))
BDBM50363957
PNG
(CHEMBL1952210)
Show SMILES COc1ccc(cc1)N1Cc2cnc(Nc3ccccc3)nc2N([C@@H]2CC[C@@H](O)C2)C1=O
Show InChI InChI=1/C24H25N5O3/c1-32-21-11-8-18(9-12-21)28-15-16-14-25-23(26-17-5-3-2-4-6-17)27-22(16)29(24(28)31)19-7-10-20(30)13-19/h2-6,8-9,11-12,14,19-20,30H,7,10,13,15H2,1H3,(H,25,26,27)/t19-,20-/s2
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n/an/a 12n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant EE-tagged intracellular domain of KDR using biotin-EEEEYFELVAKKKK as substrate by HTRF assay


Bioorg Med Chem 13: 4835-41 (2005)


Article DOI: 10.1016/j.bmc.2005.05.012
BindingDB Entry DOI: 10.7270/Q2H41RWS
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2


(Homo sapiens (Human))
BDBM50363958
PNG
(CHEMBL1952211)
Show SMILES COc1ccc(cc1)N1Cc2cnc(Nc3ccccc3)nc2N([C@H]2CC[C@H](O)C2)C1=O
Show InChI InChI=1/C24H25N5O3/c1-32-21-11-8-18(9-12-21)28-15-16-14-25-23(26-17-5-3-2-4-6-17)27-22(16)29(24(28)31)19-7-10-20(30)13-19/h2-6,8-9,11-12,14,19-20,30H,7,10,13,15H2,1H3,(H,25,26,27)/t19-,20-/s2
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n/an/a 15n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant EE-tagged intracellular domain of KDR using biotin-EEEEYFELVAKKKK as substrate by HTRF assay


Bioorg Med Chem 13: 4835-41 (2005)


Article DOI: 10.1016/j.bmc.2005.05.012
BindingDB Entry DOI: 10.7270/Q2H41RWS
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50428941
PNG
(CHEMBL2333173)
Show SMILES Cc1c(-c2ccc(C[C@H](NC(=O)c3c(F)cccc3F)C(O)=O)cc2)c(=O)n(C)c(=O)n1C
Show InChI InChI=1/C23H21F2N3O5/c1-12-18(21(30)28(3)23(33)27(12)2)14-9-7-13(8-10-14)11-17(22(31)32)26-20(29)19-15(24)5-4-6-16(19)25/h4-10,17H,11H2,1-3H3,(H,26,29)(H,31,32)/t17-/s2
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n/an/a 18n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of human VCAM1 binding to integrin alpha4beta1 receptor in human Ramos cells labeled with Calcein AM


Bioorg Med Chem Lett 23: 1026-31 (2013)


Article DOI: 10.1016/j.bmcl.2012.12.026
BindingDB Entry DOI: 10.7270/Q2FN17JN
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50428949
PNG
(CHEMBL2332758)
Show SMILES Cc1cc(C[C@H](NC(=O)c2c(C)cccc2Br)C(O)=O)ccc1-c1cn(C)c(=O)n(C)c1=O
Show InChI InChI=1/C24H24BrN3O5/c1-13-6-5-7-18(25)20(13)21(29)26-19(23(31)32)11-15-8-9-16(14(2)10-15)17-12-27(3)24(33)28(4)22(17)30/h5-10,12,19H,11H2,1-4H3,(H,26,29)(H,31,32)/t19-/s2
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n/an/a 25n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of human VCAM1 binding to integrin alpha4beta1 receptor in human Ramos cells labeled with Calcein AM


Bioorg Med Chem Lett 23: 1026-31 (2013)


Article DOI: 10.1016/j.bmcl.2012.12.026
BindingDB Entry DOI: 10.7270/Q2FN17JN
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50428926
PNG
(CHEMBL2332742)
Show SMILES Cc1cc(c(-c2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(O)=O)cc2)c(=O)n1C)C(F)(F)F
Show InChI InChI=1/C24H19Cl2F3N2O4/c1-12-10-15(24(27,28)29)19(22(33)31(12)2)14-8-6-13(7-9-14)11-18(23(34)35)30-21(32)20-16(25)4-3-5-17(20)26/h3-10,18H,11H2,1-2H3,(H,30,32)(H,34,35)/t18-/s2
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n/an/a 32n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of human VCAM1 binding to integrin alpha4beta1 receptor in human Ramos cells labeled with Calcein AM


Bioorg Med Chem Lett 23: 1036-40 (2013)


Article DOI: 10.1016/j.bmcl.2012.12.019
BindingDB Entry DOI: 10.7270/Q2KD207X
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Integrin α4β7


(Homo sapiens (Human))
BDBM50428946
PNG
(CHEMBL2333168)
Show SMILES Cc1c(-c2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(O)=O)cc2)c(=O)n(C)c(=O)n1C
Show InChI InChI=1/C23H21Cl2N3O5/c1-12-18(21(30)28(3)23(33)27(12)2)14-9-7-13(8-10-14)11-17(22(31)32)26-20(29)19-15(24)5-4-6-16(19)25/h4-10,17H,11H2,1-3H3,(H,26,29)(H,31,32)/t17-/s2
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n/an/a 35n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of human MAdCAM1 binding to integrin alpha4beta7 receptor in human RPMI 8866 cells labeled with Calcein AM


Bioorg Med Chem Lett 23: 1026-31 (2013)


Article DOI: 10.1016/j.bmcl.2012.12.026
BindingDB Entry DOI: 10.7270/Q2FN17JN
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50428944
PNG
(CHEMBL2333170)
Show SMILES Cc1cccc(Cl)c1C(=O)N[C@@H](Cc1ccc(cc1)-c1c(C)n(C)c(=O)n(C)c1=O)C(O)=O
Show InChI InChI=1/C24H24ClN3O5/c1-13-6-5-7-17(25)19(13)21(29)26-18(23(31)32)12-15-8-10-16(11-9-15)20-14(2)27(3)24(33)28(4)22(20)30/h5-11,18H,12H2,1-4H3,(H,26,29)(H,31,32)/t18-/s2
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n/an/a 35n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of human VCAM1 binding to integrin alpha4beta1 receptor in human Ramos cells labeled with Calcein AM


Bioorg Med Chem Lett 23: 1026-31 (2013)


Article DOI: 10.1016/j.bmcl.2012.12.026
BindingDB Entry DOI: 10.7270/Q2FN17JN
More data for this
Ligand-Target Pair
Integrin α4β7


(Homo sapiens (Human))
BDBM50428926
PNG
(CHEMBL2332742)
Show SMILES Cc1cc(c(-c2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(O)=O)cc2)c(=O)n1C)C(F)(F)F
Show InChI InChI=1/C24H19Cl2F3N2O4/c1-12-10-15(24(27,28)29)19(22(33)31(12)2)14-8-6-13(7-9-14)11-18(23(34)35)30-21(32)20-16(25)4-3-5-17(20)26/h3-10,18H,11H2,1-2H3,(H,30,32)(H,34,35)/t18-/s2
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n/an/a 42n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of human MAdCAM1 binding to integrin alpha4beta7 receptor in human RPMI 8866 cells labeled with Calcein AM


Bioorg Med Chem Lett 23: 1036-40 (2013)


Article DOI: 10.1016/j.bmcl.2012.12.019
BindingDB Entry DOI: 10.7270/Q2KD207X
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Integrin α4β7


(Homo sapiens (Human))
BDBM50117069
PNG
((S)-2-(2-Chloro-6-methyl-benzoylamino)-3-[4-(2,6-d...)
Show SMILES Cc1cccc(Cl)c1C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(O)=O
Show InChI InChI=1S/C24H19Cl3N2O4/c1-13-4-2-5-16(25)20(13)22(30)29-19(24(32)33)12-14-8-10-15(11-9-14)28-23(31)21-17(26)6-3-7-18(21)27/h2-11,19H,12H2,1H3,(H,28,31)(H,29,30)(H,32,33)/t19-/m0/s1
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n/an/a 43n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of human MAdCAM1 binding to integrin alpha4beta7 receptor in human RPMI 8866 cells labeled with Calcein AM


Bioorg Med Chem Lett 23: 1036-40 (2013)


Article DOI: 10.1016/j.bmcl.2012.12.019
BindingDB Entry DOI: 10.7270/Q2KD207X
More data for this
Ligand-Target Pair
Integrin α4β7


(Homo sapiens (Human))
BDBM50117069
PNG
((S)-2-(2-Chloro-6-methyl-benzoylamino)-3-[4-(2,6-d...)
Show SMILES Cc1cccc(Cl)c1C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(O)=O
Show InChI InChI=1S/C24H19Cl3N2O4/c1-13-4-2-5-16(25)20(13)22(30)29-19(24(32)33)12-14-8-10-15(11-9-14)28-23(31)21-17(26)6-3-7-18(21)27/h2-11,19H,12H2,1H3,(H,28,31)(H,29,30)(H,32,33)/t19-/m0/s1
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n/an/a 43n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of human MAdCAM1 binding to integrin alpha4beta7 receptor in human RPMI 8866 cells labeled with Calcein AM


Bioorg Med Chem Lett 23: 1026-31 (2013)


Article DOI: 10.1016/j.bmcl.2012.12.026
BindingDB Entry DOI: 10.7270/Q2FN17JN
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50428927
PNG
(CHEMBL2332741)
Show SMILES Cc1cccc(Cl)c1C(=O)N[C@@H](Cc1ccc(cc1)-c1c(cc(C)n(C)c1=O)C(F)(F)F)C(O)=O
Show InChI InChI=1/C25H22ClF3N2O4/c1-13-5-4-6-18(26)20(13)22(32)30-19(24(34)35)12-15-7-9-16(10-8-15)21-17(25(27,28)29)11-14(2)31(3)23(21)33/h4-11,19H,12H2,1-3H3,(H,30,32)(H,34,35)/t19-/s2
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n/an/a 48n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of human VCAM1 binding to integrin alpha4beta1 receptor in human Ramos cells labeled with Calcein AM


Bioorg Med Chem Lett 23: 1036-40 (2013)


Article DOI: 10.1016/j.bmcl.2012.12.019
BindingDB Entry DOI: 10.7270/Q2KD207X
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2


(Homo sapiens (Human))
BDBM50182212
PNG
(7-(4-fluorophenylamino)-1-((1S,3R)-3-hydroxycyclop...)
Show SMILES COc1ccc(cc1)N1Cc2cnc(Nc3ccc(F)cc3)nc2N(C2CC[C@@H](O)C2)C1=O
Show InChI InChI=1S/C24H24FN5O3/c1-33-21-10-7-18(8-11-21)29-14-15-13-26-23(27-17-4-2-16(25)3-5-17)28-22(15)30(24(29)32)19-6-9-20(31)12-19/h2-5,7-8,10-11,13,19-20,31H,6,9,12,14H2,1H3,(H,26,27,28)/t19?,20-/m1/s1
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n/an/a 50n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against recombinant human KDR


Bioorg Med Chem Lett 16: 1950-3 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.092
BindingDB Entry DOI: 10.7270/Q2S46SRS
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50428933
PNG
(CHEMBL2332751)
Show SMILES Cc1cc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(O)=O)ccc1-c1cn(C)c(=O)n(C)c1=O
Show InChI InChI=1/C23H21Cl2N3O5/c1-12-9-13(7-8-14(12)15-11-27(2)23(33)28(3)21(15)30)10-18(22(31)32)26-20(29)19-16(24)5-4-6-17(19)25/h4-9,11,18H,10H2,1-3H3,(H,26,29)(H,31,32)/t18-/s2
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n/an/a 56n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of human VCAM1 binding to integrin alpha4beta1 receptor in human Ramos cells labeled with Calcein AM


Bioorg Med Chem Lett 23: 1026-31 (2013)


Article DOI: 10.1016/j.bmcl.2012.12.026
BindingDB Entry DOI: 10.7270/Q2FN17JN
More data for this
Ligand-Target Pair
Integrin α4β7


(Homo sapiens (Human))
BDBM50428944
PNG
(CHEMBL2333170)
Show SMILES Cc1cccc(Cl)c1C(=O)N[C@@H](Cc1ccc(cc1)-c1c(C)n(C)c(=O)n(C)c1=O)C(O)=O
Show InChI InChI=1/C24H24ClN3O5/c1-13-6-5-7-17(25)19(13)21(29)26-18(23(31)32)12-15-8-10-16(11-9-15)20-14(2)27(3)24(33)28(4)22(20)30/h5-11,18H,12H2,1-4H3,(H,26,29)(H,31,32)/t18-/s2
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n/an/a 58n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of human MAdCAM1 binding to integrin alpha4beta7 receptor in human RPMI 8866 cells labeled with Calcein AM


Bioorg Med Chem Lett 23: 1026-31 (2013)


Article DOI: 10.1016/j.bmcl.2012.12.026
BindingDB Entry DOI: 10.7270/Q2FN17JN
More data for this
Ligand-Target Pair
Integrin α4β7


(Homo sapiens (Human))
BDBM50428924
PNG
(CHEMBL2332744)
Show SMILES CCn1c(C)cc(c(-c2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(O)=O)cc2)c1=O)C(F)(F)F
Show InChI InChI=1/C25H21Cl2F3N2O4/c1-3-32-13(2)11-16(25(28,29)30)20(23(32)34)15-9-7-14(8-10-15)12-19(24(35)36)31-22(33)21-17(26)5-4-6-18(21)27/h4-11,19H,3,12H2,1-2H3,(H,31,33)(H,35,36)/t19-/s2
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n/an/a 61n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of human MAdCAM1 binding to integrin alpha4beta7 receptor in human RPMI 8866 cells labeled with Calcein AM


Bioorg Med Chem Lett 23: 1036-40 (2013)


Article DOI: 10.1016/j.bmcl.2012.12.019
BindingDB Entry DOI: 10.7270/Q2KD207X
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50428937
PNG
(CHEMBL2332747)
Show SMILES CCn1c(C)c(-c2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(O)=O)cc2)c(=O)n(CC)c1=O
Show InChI InChI=1/C25H25Cl2N3O5/c1-4-29-14(3)20(23(32)30(5-2)25(29)35)16-11-9-15(10-12-16)13-19(24(33)34)28-22(31)21-17(26)7-6-8-18(21)27/h6-12,19H,4-5,13H2,1-3H3,(H,28,31)(H,33,34)/t19-/s2
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n/an/a 63n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of human VCAM1 binding to integrin alpha4beta1 receptor in human Ramos cells labeled with Calcein AM


Bioorg Med Chem Lett 23: 1026-31 (2013)


Article DOI: 10.1016/j.bmcl.2012.12.026
BindingDB Entry DOI: 10.7270/Q2FN17JN
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50428947
PNG
(CHEMBL2332760)
Show SMILES COCCC1(CCCC1)C(=O)N[C@@H](Cc1ccc(c(C)c1)-c1cn(C)c(=O)n(C)c1=O)C(O)=O
Show InChI InChI=1/C25H33N3O6/c1-16-13-17(7-8-18(16)19-15-27(2)24(33)28(3)21(19)29)14-20(22(30)31)26-23(32)25(11-12-34-4)9-5-6-10-25/h7-8,13,15,20H,5-6,9-12,14H2,1-4H3,(H,26,32)(H,30,31)/t20-/s2
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n/an/a 64n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of human VCAM1 binding to integrin alpha4beta1 receptor in human Ramos cells labeled with Calcein AM


Bioorg Med Chem Lett 23: 1026-31 (2013)


Article DOI: 10.1016/j.bmcl.2012.12.026
BindingDB Entry DOI: 10.7270/Q2FN17JN
More data for this
Ligand-Target Pair
Integrin α4β7


(Homo sapiens (Human))
BDBM50428941
PNG
(CHEMBL2333173)
Show SMILES Cc1c(-c2ccc(C[C@H](NC(=O)c3c(F)cccc3F)C(O)=O)cc2)c(=O)n(C)c(=O)n1C
Show InChI InChI=1/C23H21F2N3O5/c1-12-18(21(30)28(3)23(33)27(12)2)14-9-7-13(8-10-14)11-17(22(31)32)26-20(29)19-15(24)5-4-6-16(19)25/h4-10,17H,11H2,1-3H3,(H,26,29)(H,31,32)/t17-/s2
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n/an/a 81n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of human MAdCAM1 binding to integrin alpha4beta7 receptor in human RPMI 8866 cells labeled with Calcein AM


Bioorg Med Chem Lett 23: 1026-31 (2013)


Article DOI: 10.1016/j.bmcl.2012.12.026
BindingDB Entry DOI: 10.7270/Q2FN17JN
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50428950
PNG
(CHEMBL2332757)
Show SMILES Cc1cc(C[C@H](NC(=O)c2c(C)cccc2Cl)C(O)=O)ccc1-c1cn(C)c(=O)n(C)c1=O
Show InChI InChI=1/C24H24ClN3O5/c1-13-6-5-7-18(25)20(13)21(29)26-19(23(31)32)11-15-8-9-16(14(2)10-15)17-12-27(3)24(33)28(4)22(17)30/h5-10,12,19H,11H2,1-4H3,(H,26,29)(H,31,32)/t19-/s2
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n/an/a 81n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of human VCAM1 binding to integrin alpha4beta1 receptor in human Ramos cells labeled with Calcein AM


Bioorg Med Chem Lett 23: 1026-31 (2013)


Article DOI: 10.1016/j.bmcl.2012.12.026
BindingDB Entry DOI: 10.7270/Q2FN17JN
More data for this
Ligand-Target Pair
PDGFR-beta/Platelet-derived growth factor receptor alpha


(Homo sapiens (Human))
BDBM50182212
PNG
(7-(4-fluorophenylamino)-1-((1S,3R)-3-hydroxycyclop...)
Show SMILES COc1ccc(cc1)N1Cc2cnc(Nc3ccc(F)cc3)nc2N(C2CC[C@@H](O)C2)C1=O
Show InChI InChI=1S/C24H24FN5O3/c1-33-21-10-7-18(8-11-21)29-14-15-13-26-23(27-17-4-2-16(25)3-5-17)28-22(15)30(24(29)32)19-6-9-20(31)12-19/h2-5,7-8,10-11,13,19-20,31H,6,9,12,14H2,1H3,(H,26,27,28)/t19?,20-/m1/s1
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n/an/a 83n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against recombinant human PDGFR


Bioorg Med Chem Lett 16: 1950-3 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.092
BindingDB Entry DOI: 10.7270/Q2S46SRS
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50428940
PNG
(CHEMBL2333174)
Show SMILES CCc1cccc(Cl)c1C(=O)N[C@@H](Cc1ccc(cc1)-c1c(C)n(C)c(=O)n(C)c1=O)C(O)=O
Show InChI InChI=1/C25H26ClN3O5/c1-5-16-7-6-8-18(26)21(16)22(30)27-19(24(32)33)13-15-9-11-17(12-10-15)20-14(2)28(3)25(34)29(4)23(20)31/h6-12,19H,5,13H2,1-4H3,(H,27,30)(H,32,33)/t19-/s2
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n/an/a 87n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of human VCAM1 binding to integrin alpha4beta1 receptor in human Ramos cells labeled with Calcein AM


Bioorg Med Chem Lett 23: 1026-31 (2013)


Article DOI: 10.1016/j.bmcl.2012.12.026
BindingDB Entry DOI: 10.7270/Q2FN17JN
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50428928
PNG
(CHEMBL2332740)
Show SMILES Cc1ccn(C)c(=O)c1-c1ccc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(O)=O)cc1
Show InChI InChI=1/C23H20Cl2N2O4/c1-13-10-11-27(2)22(29)19(13)15-8-6-14(7-9-15)12-18(23(30)31)26-21(28)20-16(24)4-3-5-17(20)25/h3-11,18H,12H2,1-2H3,(H,26,28)(H,30,31)/t18-/s2
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n/an/a 90n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of human VCAM1 binding to integrin alpha4beta1 receptor in human Ramos cells labeled with Calcein AM


Bioorg Med Chem Lett 23: 1036-40 (2013)


Article DOI: 10.1016/j.bmcl.2012.12.019
BindingDB Entry DOI: 10.7270/Q2KD207X
More data for this
Ligand-Target Pair
Fibroblast growth factor receptor


(Homo sapiens (Human))
BDBM50182212
PNG
(7-(4-fluorophenylamino)-1-((1S,3R)-3-hydroxycyclop...)
Show SMILES COc1ccc(cc1)N1Cc2cnc(Nc3ccc(F)cc3)nc2N(C2CC[C@@H](O)C2)C1=O
Show InChI InChI=1S/C24H24FN5O3/c1-33-21-10-7-18(8-11-21)29-14-15-13-26-23(27-17-4-2-16(25)3-5-17)28-22(15)30(24(29)32)19-6-9-20(31)12-19/h2-5,7-8,10-11,13,19-20,31H,6,9,12,14H2,1H3,(H,26,27,28)/t19?,20-/m1/s1
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n/an/a 92n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against recombinant human FGFR


Bioorg Med Chem Lett 16: 1950-3 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.092
BindingDB Entry DOI: 10.7270/Q2S46SRS
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50428924
PNG
(CHEMBL2332744)
Show SMILES CCn1c(C)cc(c(-c2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(O)=O)cc2)c1=O)C(F)(F)F
Show InChI InChI=1/C25H21Cl2F3N2O4/c1-3-32-13(2)11-16(25(28,29)30)20(23(32)34)15-9-7-14(8-10-15)12-19(24(35)36)31-22(33)21-17(26)5-4-6-18(21)27/h4-11,19H,3,12H2,1-2H3,(H,31,33)(H,35,36)/t19-/s2
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n/an/a 112n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of human VCAM1 binding to integrin alpha4beta1 receptor in human Ramos cells labeled with Calcein AM


Bioorg Med Chem Lett 23: 1036-40 (2013)


Article DOI: 10.1016/j.bmcl.2012.12.019
BindingDB Entry DOI: 10.7270/Q2KD207X
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50428943
PNG
(CHEMBL2333171)
Show SMILES Cc1cccc(Cl)c1C(=O)N[C@@H](Cc1ccc(cc1)-c1c(n(C)c(=O)n(C)c1=O)C(F)(F)F)C(O)=O
Show InChI InChI=1/C24H21ClF3N3O5/c1-12-5-4-6-15(25)17(12)20(32)29-16(22(34)35)11-13-7-9-14(10-8-13)18-19(24(26,27)28)30(2)23(36)31(3)21(18)33/h4-10,16H,11H2,1-3H3,(H,29,32)(H,34,35)/t16-/s2
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n/an/a 123n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of human VCAM1 binding to integrin alpha4beta1 receptor in human Ramos cells labeled with Calcein AM


Bioorg Med Chem Lett 23: 1026-31 (2013)


Article DOI: 10.1016/j.bmcl.2012.12.026
BindingDB Entry DOI: 10.7270/Q2FN17JN
More data for this
Ligand-Target Pair
Integrin α4β7


(Homo sapiens (Human))
BDBM50428937
PNG
(CHEMBL2332747)
Show SMILES CCn1c(C)c(-c2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(O)=O)cc2)c(=O)n(CC)c1=O
Show InChI InChI=1/C25H25Cl2N3O5/c1-4-29-14(3)20(23(32)30(5-2)25(29)35)16-11-9-15(10-12-16)13-19(24(33)34)28-22(31)21-17(26)7-6-8-18(21)27/h6-12,19H,4-5,13H2,1-3H3,(H,28,31)(H,33,34)/t19-/s2
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n/an/a 124n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of human MAdCAM1 binding to integrin alpha4beta7 receptor in human RPMI 8866 cells labeled with Calcein AM


Bioorg Med Chem Lett 23: 1026-31 (2013)


Article DOI: 10.1016/j.bmcl.2012.12.026
BindingDB Entry DOI: 10.7270/Q2FN17JN
More data for this
Ligand-Target Pair
Integrin α4β7


(Homo sapiens (Human))
BDBM50428918
PNG
(CHEMBL2332727)
Show SMILES Cc1cc(n(C)c(=O)c1-c1ccc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(O)=O)cc1)C(F)(F)F
Show InChI InChI=1/C24H19Cl2F3N2O4/c1-12-10-18(24(27,28)29)31(2)22(33)19(12)14-8-6-13(7-9-14)11-17(23(34)35)30-21(32)20-15(25)4-3-5-16(20)26/h3-10,17H,11H2,1-2H3,(H,30,32)(H,34,35)/t17-/s2
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n/an/a 126n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of human MAdCAM1 binding to integrin alpha4beta7 receptor in human RPMI 8866 cells labeled with Calcein AM


Bioorg Med Chem Lett 23: 1036-40 (2013)


Article DOI: 10.1016/j.bmcl.2012.12.019
BindingDB Entry DOI: 10.7270/Q2KD207X
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50428919
PNG
(CHEMBL2332726)
Show SMILES COCCC1(CCCC1)C(=O)N[C@@H](Cc1ccc(cc1)-c1c(cc(C)n(C)c1=O)C(F)(F)F)C(O)=O
Show InChI InChI=1/C26H31F3N2O5/c1-16-14-19(26(27,28)29)21(22(32)31(16)2)18-8-6-17(7-9-18)15-20(23(33)34)30-24(35)25(12-13-36-3)10-4-5-11-25/h6-9,14,20H,4-5,10-13,15H2,1-3H3,(H,30,35)(H,33,34)/t20-/s2
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n/an/a 140n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of human VCAM1 binding to integrin alpha4beta1 receptor in human Ramos cells labeled with Calcein AM


Bioorg Med Chem Lett 23: 1036-40 (2013)


Article DOI: 10.1016/j.bmcl.2012.12.019
BindingDB Entry DOI: 10.7270/Q2KD207X
More data for this
Ligand-Target Pair
Integrin α4β7


(Homo sapiens (Human))
BDBM50428940
PNG
(CHEMBL2333174)
Show SMILES CCc1cccc(Cl)c1C(=O)N[C@@H](Cc1ccc(cc1)-c1c(C)n(C)c(=O)n(C)c1=O)C(O)=O
Show InChI InChI=1/C25H26ClN3O5/c1-5-16-7-6-8-18(26)21(16)22(30)27-19(24(32)33)13-15-9-11-17(12-10-15)20-14(2)28(3)25(34)29(4)23(20)31/h6-12,19H,5,13H2,1-4H3,(H,27,30)(H,32,33)/t19-/s2
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n/an/a 151n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of human MAdCAM1 binding to integrin alpha4beta7 receptor in human RPMI 8866 cells labeled with Calcein AM


Bioorg Med Chem Lett 23: 1026-31 (2013)


Article DOI: 10.1016/j.bmcl.2012.12.026
BindingDB Entry DOI: 10.7270/Q2FN17JN
More data for this
Ligand-Target Pair
Integrin α4β7


(Homo sapiens (Human))
BDBM50428927
PNG
(CHEMBL2332741)
Show SMILES Cc1cccc(Cl)c1C(=O)N[C@@H](Cc1ccc(cc1)-c1c(cc(C)n(C)c1=O)C(F)(F)F)C(O)=O
Show InChI InChI=1/C25H22ClF3N2O4/c1-13-5-4-6-18(26)20(13)22(32)30-19(24(34)35)12-15-7-9-16(10-8-15)21-17(25(27,28)29)11-14(2)31(3)23(21)33/h4-11,19H,12H2,1-3H3,(H,30,32)(H,34,35)/t19-/s2
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n/an/a 154n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of human MAdCAM1 binding to integrin alpha4beta7 receptor in human RPMI 8866 cells labeled with Calcein AM


Bioorg Med Chem Lett 23: 1036-40 (2013)


Article DOI: 10.1016/j.bmcl.2012.12.019
BindingDB Entry DOI: 10.7270/Q2KD207X
More data for this
Ligand-Target Pair
Integrin α4β7


(Homo sapiens (Human))
BDBM50428917
PNG
(CHEMBL2332728)
Show SMILES Cc1cccc(Cl)c1C(=O)N[C@@H](Cc1ccc(cc1)-c1c(C)cc(n(C)c1=O)C(F)(F)F)C(O)=O
Show InChI InChI=1/C25H22ClF3N2O4/c1-13-5-4-6-17(26)21(13)22(32)30-18(24(34)35)12-15-7-9-16(10-8-15)20-14(2)11-19(25(27,28)29)31(3)23(20)33/h4-11,18H,12H2,1-3H3,(H,30,32)(H,34,35)/t18-/s2
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n/an/a 160n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of human MAdCAM1 binding to integrin alpha4beta7 receptor in human RPMI 8866 cells labeled with Calcein AM


Bioorg Med Chem Lett 23: 1036-40 (2013)


Article DOI: 10.1016/j.bmcl.2012.12.019
BindingDB Entry DOI: 10.7270/Q2KD207X
More data for this
Ligand-Target Pair
Integrin α4β7


(Homo sapiens (Human))
BDBM50428936
PNG
(CHEMBL2332748)
Show SMILES CCn1c(C)c(-c2ccc(C[C@H](NC(=O)c3c(C)cccc3Cl)C(O)=O)cc2)c(=O)n(CC)c1=O
Show InChI InChI=1/C26H28ClN3O5/c1-5-29-16(4)22(24(32)30(6-2)26(29)35)18-12-10-17(11-13-18)14-20(25(33)34)28-23(31)21-15(3)8-7-9-19(21)27/h7-13,20H,5-6,14H2,1-4H3,(H,28,31)(H,33,34)/t20-/s2
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n/an/a 164n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of human MAdCAM1 binding to integrin alpha4beta7 receptor in human RPMI 8866 cells labeled with Calcein AM


Bioorg Med Chem Lett 23: 1026-31 (2013)


Article DOI: 10.1016/j.bmcl.2012.12.026
BindingDB Entry DOI: 10.7270/Q2FN17JN
More data for this
Ligand-Target Pair
Integrin α4β7


(Homo sapiens (Human))
BDBM50428943
PNG
(CHEMBL2333171)
Show SMILES Cc1cccc(Cl)c1C(=O)N[C@@H](Cc1ccc(cc1)-c1c(n(C)c(=O)n(C)c1=O)C(F)(F)F)C(O)=O
Show InChI InChI=1/C24H21ClF3N3O5/c1-12-5-4-6-15(25)17(12)20(32)29-16(22(34)35)11-13-7-9-14(10-8-13)18-19(24(26,27)28)30(2)23(36)31(3)21(18)33/h4-10,16H,11H2,1-3H3,(H,29,32)(H,34,35)/t16-/s2
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n/an/a 167n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of human MAdCAM1 binding to integrin alpha4beta7 receptor in human RPMI 8866 cells labeled with Calcein AM


Bioorg Med Chem Lett 23: 1026-31 (2013)


Article DOI: 10.1016/j.bmcl.2012.12.026
BindingDB Entry DOI: 10.7270/Q2FN17JN
More data for this
Ligand-Target Pair
Integrin α4β7


(Homo sapiens (Human))
BDBM50428932
PNG
(CHEMBL2332752)
Show SMILES Cc1cc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(O)=O)ccc1-c1c(C)n(C)c(=O)n(C)c1=O
Show InChI InChI=1/C24H23Cl2N3O5/c1-12-10-14(8-9-15(12)19-13(2)28(3)24(34)29(4)22(19)31)11-18(23(32)33)27-21(30)20-16(25)6-5-7-17(20)26/h5-10,18H,11H2,1-4H3,(H,27,30)(H,32,33)/t18-/s2
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n/an/a 168n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of human MAdCAM1 binding to integrin alpha4beta7 receptor in human RPMI 8866 cells labeled with Calcein AM


Bioorg Med Chem Lett 23: 1026-31 (2013)


Article DOI: 10.1016/j.bmcl.2012.12.026
BindingDB Entry DOI: 10.7270/Q2FN17JN
More data for this
Ligand-Target Pair
Integrin α4β7


(Homo sapiens (Human))
BDBM50428928
PNG
(CHEMBL2332740)
Show SMILES Cc1ccn(C)c(=O)c1-c1ccc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(O)=O)cc1
Show InChI InChI=1/C23H20Cl2N2O4/c1-13-10-11-27(2)22(29)19(13)15-8-6-14(7-9-15)12-18(23(30)31)26-21(28)20-16(24)4-3-5-17(20)25/h3-11,18H,12H2,1-2H3,(H,26,28)(H,30,31)/t18-/s2
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n/an/a 179n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of human MAdCAM1 binding to integrin alpha4beta7 receptor in human RPMI 8866 cells labeled with Calcein AM


Bioorg Med Chem Lett 23: 1036-40 (2013)


Article DOI: 10.1016/j.bmcl.2012.12.019
BindingDB Entry DOI: 10.7270/Q2KD207X
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50428945
PNG
(CHEMBL2333169)
Show SMILES Cn1c(c(-c2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(O)=O)cc2)c(=O)n(C)c1=O)C(F)(F)F
Show InChI InChI=1/C23H18Cl2F3N3O5/c1-30-18(23(26,27)28)16(20(33)31(2)22(30)36)12-8-6-11(7-9-12)10-15(21(34)35)29-19(32)17-13(24)4-3-5-14(17)25/h3-9,15H,10H2,1-2H3,(H,29,32)(H,34,35)/t15-/s2
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n/an/a 196n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of human VCAM1 binding to integrin alpha4beta1 receptor in human Ramos cells labeled with Calcein AM


Bioorg Med Chem Lett 23: 1026-31 (2013)


Article DOI: 10.1016/j.bmcl.2012.12.026
BindingDB Entry DOI: 10.7270/Q2FN17JN
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50428939
PNG
(CHEMBL2333175)
Show SMILES CC(C)c1cccc(Cl)c1C(=O)N[C@@H](Cc1ccc(cc1)-c1c(C)n(C)c(=O)n(C)c1=O)C(O)=O
Show InChI InChI=1/C26H28ClN3O5/c1-14(2)18-7-6-8-19(27)22(18)23(31)28-20(25(33)34)13-16-9-11-17(12-10-16)21-15(3)29(4)26(35)30(5)24(21)32/h6-12,14,20H,13H2,1-5H3,(H,28,31)(H,33,34)/t20-/s2
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n/an/a 215n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of human VCAM1 binding to integrin alpha4beta1 receptor in human Ramos cells labeled with Calcein AM


Bioorg Med Chem Lett 23: 1026-31 (2013)


Article DOI: 10.1016/j.bmcl.2012.12.026
BindingDB Entry DOI: 10.7270/Q2FN17JN
More data for this
Ligand-Target Pair
Integrin α4β7


(Homo sapiens (Human))
BDBM50428945
PNG
(CHEMBL2333169)
Show SMILES Cn1c(c(-c2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(O)=O)cc2)c(=O)n(C)c1=O)C(F)(F)F
Show InChI InChI=1/C23H18Cl2F3N3O5/c1-30-18(23(26,27)28)16(20(33)31(2)22(30)36)12-8-6-11(7-9-12)10-15(21(34)35)29-19(32)17-13(24)4-3-5-14(17)25/h3-9,15H,10H2,1-2H3,(H,29,32)(H,34,35)/t15-/s2
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n/an/a 219n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of human MAdCAM1 binding to integrin alpha4beta7 receptor in human RPMI 8866 cells labeled with Calcein AM


Bioorg Med Chem Lett 23: 1026-31 (2013)


Article DOI: 10.1016/j.bmcl.2012.12.026
BindingDB Entry DOI: 10.7270/Q2FN17JN
More data for this
Ligand-Target Pair
Integrin α4β7


(Homo sapiens (Human))
BDBM50428933
PNG
(CHEMBL2332751)
Show SMILES Cc1cc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(O)=O)ccc1-c1cn(C)c(=O)n(C)c1=O
Show InChI InChI=1/C23H21Cl2N3O5/c1-12-9-13(7-8-14(12)15-11-27(2)23(33)28(3)21(15)30)10-18(22(31)32)26-20(29)19-16(24)5-4-6-17(19)25/h4-9,11,18H,10H2,1-3H3,(H,26,29)(H,31,32)/t18-/s2
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n/an/a 220n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of human MAdCAM1 binding to integrin alpha4beta7 receptor in human RPMI 8866 cells labeled with Calcein AM


Bioorg Med Chem Lett 23: 1026-31 (2013)


Article DOI: 10.1016/j.bmcl.2012.12.026
BindingDB Entry DOI: 10.7270/Q2FN17JN
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50428921
PNG
(CHEMBL2332724)
Show SMILES CCc1cccc(C)c1C(=O)N[C@@H](Cc1ccc(cc1)-c1c(cc(C)n(C)c1=O)C(F)(F)F)C(O)=O
Show InChI InChI=1/C27H27F3N2O4/c1-5-18-8-6-7-15(2)22(18)24(33)31-21(26(35)36)14-17-9-11-19(12-10-17)23-20(27(28,29)30)13-16(3)32(4)25(23)34/h6-13,21H,5,14H2,1-4H3,(H,31,33)(H,35,36)/t21-/s2
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n/an/a 225n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of human VCAM1 binding to integrin alpha4beta1 receptor in human Ramos cells labeled with Calcein AM


Bioorg Med Chem Lett 23: 1036-40 (2013)


Article DOI: 10.1016/j.bmcl.2012.12.019
BindingDB Entry DOI: 10.7270/Q2KD207X
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50428929
PNG
(CHEMBL2332739)
Show SMILES Cc1cccc(Cl)c1C(=O)N[C@@H](Cc1ccc(cc1)-c1c(C)ccn(C)c1=O)C(O)=O
Show InChI InChI=1/C24H23ClN2O4/c1-14-5-4-6-18(25)21(14)22(28)26-19(24(30)31)13-16-7-9-17(10-8-16)20-15(2)11-12-27(3)23(20)29/h4-12,19H,13H2,1-3H3,(H,26,28)(H,30,31)/t19-/s2
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n/an/a 226n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of human VCAM1 binding to integrin alpha4beta1 receptor in human Ramos cells labeled with Calcein AM


Bioorg Med Chem Lett 23: 1036-40 (2013)


Article DOI: 10.1016/j.bmcl.2012.12.019
BindingDB Entry DOI: 10.7270/Q2KD207X
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50363957
PNG
(CHEMBL1952210)
Show SMILES COc1ccc(cc1)N1Cc2cnc(Nc3ccccc3)nc2N([C@@H]2CC[C@@H](O)C2)C1=O
Show InChI InChI=1/C24H25N5O3/c1-32-21-11-8-18(9-12-21)28-15-16-14-25-23(26-17-5-3-2-4-6-17)27-22(16)29(24(28)31)19-7-10-20(30)13-19/h2-6,8-9,11-12,14,19-20,30H,7,10,13,15H2,1H3,(H,25,26,27)/t19-,20-/s2
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n/an/a 239n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant His-tagged intracellular domain of EGFR using biotin-EEEEYFELV as substrate by HTRF assay


Bioorg Med Chem 13: 4835-41 (2005)


Article DOI: 10.1016/j.bmc.2005.05.012
BindingDB Entry DOI: 10.7270/Q2H41RWS
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50363957
PNG
(CHEMBL1952210)
Show SMILES COc1ccc(cc1)N1Cc2cnc(Nc3ccccc3)nc2N([C@@H]2CC[C@@H](O)C2)C1=O
Show InChI InChI=1/C24H25N5O3/c1-32-21-11-8-18(9-12-21)28-15-16-14-25-23(26-17-5-3-2-4-6-17)27-22(16)29(24(28)31)19-7-10-20(30)13-19/h2-6,8-9,11-12,14,19-20,30H,7,10,13,15H2,1H3,(H,25,26,27)/t19-,20-/s2
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n/an/a 239n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant His-tagged intracellular domain of EGFR using biotin-EEEEYFELV as substrate by HTRF assay


Bioorg Med Chem 13: 4835-41 (2005)


Article DOI: 10.1016/j.bmc.2005.05.012
BindingDB Entry DOI: 10.7270/Q2H41RWS
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50428934
PNG
(CHEMBL2332750)
Show SMILES Cc1cc(C[C@H](NC(=O)c2c(C)cccc2Cl)C(O)=O)ccc1-c1c(C)n(C)c(=O)n(C)c1=O
Show InChI InChI=1/C25H26ClN3O5/c1-13-7-6-8-18(26)20(13)22(30)27-19(24(32)33)12-16-9-10-17(14(2)11-16)21-15(3)28(4)25(34)29(5)23(21)31/h6-11,19H,12H2,1-5H3,(H,27,30)(H,32,33)/t19-/s2
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n/an/a 246n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of human VCAM1 binding to integrin alpha4beta1 receptor in human Ramos cells labeled with Calcein AM


Bioorg Med Chem Lett 23: 1026-31 (2013)


Article DOI: 10.1016/j.bmcl.2012.12.026
BindingDB Entry DOI: 10.7270/Q2FN17JN
More data for this
Ligand-Target Pair
Integrin α4β7


(Homo sapiens (Human))
BDBM50428934
PNG
(CHEMBL2332750)
Show SMILES Cc1cc(C[C@H](NC(=O)c2c(C)cccc2Cl)C(O)=O)ccc1-c1c(C)n(C)c(=O)n(C)c1=O
Show InChI InChI=1/C25H26ClN3O5/c1-13-7-6-8-18(26)20(13)22(30)27-19(24(32)33)12-16-9-10-17(14(2)11-16)21-15(3)28(4)25(34)29(5)23(21)31/h6-11,19H,12H2,1-5H3,(H,27,30)(H,32,33)/t19-/s2
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n/an/a 254n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of human MAdCAM1 binding to integrin alpha4beta7 receptor in human RPMI 8866 cells labeled with Calcein AM


Bioorg Med Chem Lett 23: 1026-31 (2013)


Article DOI: 10.1016/j.bmcl.2012.12.026
BindingDB Entry DOI: 10.7270/Q2FN17JN
More data for this
Ligand-Target Pair
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