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PubMed code 24412498

Compile data set for download or QSAR
Found 15 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kJ/mole		IC50
nM		Kd
nM		EC50/IC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50074661
PNG
((S)-1-{(S)-2-[(S)-3-Carboxy-2-((S)-4-methyl-2-{2-[...)
Show SMILES CC(C)C[C@H](NC(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(O)=O
Show InChI InChI=1S/C36H48N6O9/c1-20(2)17-26(38-29(43)18-23-12-14-24(15-13-23)37-36(51)40-25-10-7-6-9-22(25)5)32(46)39-27(19-30(44)45)33(47)41-31(21(3)4)34(48)42-16-8-11-28(42)35(49)50/h6-7,9-10,12-15,20-21,26-28,31H,8,11,16-19H2,1-5H3,(H,38,43)(H,39,46)(H,41,47)(H,44,45)(H,49,50)(H2,37,40,51)/t26-,27-,28-,31-/m0/s1
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n/an/a 4.80n/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Displacement of [125I]-FN from human alpha4beta1 integrin expressed in human Jurkat cells by scintillation proximity assay

Eur J Med Chem 73: 225-32 (2014)


Article DOI: 10.1016/j.ejmech.2013.12.009
BindingDB Entry DOI: 10.7270/Q2DN46HM
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50074661
PNG
((S)-1-{(S)-2-[(S)-3-Carboxy-2-((S)-4-methyl-2-{2-[...)
Show SMILES CC(C)C[C@H](NC(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(O)=O
Show InChI InChI=1S/C36H48N6O9/c1-20(2)17-26(38-29(43)18-23-12-14-24(15-13-23)37-36(51)40-25-10-7-6-9-22(25)5)32(46)39-27(19-30(44)45)33(47)41-31(21(3)4)34(48)42-16-8-11-28(42)35(49)50/h6-7,9-10,12-15,20-21,26-28,31H,8,11,16-19H2,1-5H3,(H,38,43)(H,39,46)(H,41,47)(H,44,45)(H,49,50)(H2,37,40,51)/t26-,27-,28-,31-/m0/s1
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n/an/a 7.60n/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of human alpha4beta1 integrin expressed in human Jurkat cells assessed as inhibition of cell adhesion to VCAM-1

Eur J Med Chem 73: 225-32 (2014)


Article DOI: 10.1016/j.ejmech.2013.12.009
BindingDB Entry DOI: 10.7270/Q2DN46HM
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50447509
PNG
(CHEMBL3115407)
Show SMILES Cc1ccccc1NC(=O)Nc1ccc(CNC(=O)[C@H]2CCN(C2)C(=O)[C@H](CC(O)=O)NC(=O)Cc2ccccc2)cc1 |r|
Show InChI InChI=1S/C32H35N5O6/c1-21-7-5-6-10-26(21)36-32(43)34-25-13-11-23(12-14-25)19-33-30(41)24-15-16-37(20-24)31(42)27(18-29(39)40)35-28(38)17-22-8-3-2-4-9-22/h2-14,24,27H,15-20H2,1H3,(H,33,41)(H,35,38)(H,39,40)(H2,34,36,43)/t24-,27-/m0/s1
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n/an/a 80n/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of human alpha4beta1 integrin expressed in human Jurkat cells assessed as inhibition of cell adhesion to VCAM-1

Eur J Med Chem 73: 225-32 (2014)


Article DOI: 10.1016/j.ejmech.2013.12.009
BindingDB Entry DOI: 10.7270/Q2DN46HM
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50447508
PNG
(CHEMBL3115406)
Show SMILES Cc1ccccc1NC(=O)Nc1ccc(CNC(=O)[C@H]2CCN(C2)C(=O)C[C@H](NC(=O)Cc2ccccc2)C(O)=O)cc1 |r|
Show InChI InChI=1S/C32H35N5O6/c1-21-7-5-6-10-26(21)36-32(43)34-25-13-11-23(12-14-25)19-33-30(40)24-15-16-37(20-24)29(39)18-27(31(41)42)35-28(38)17-22-8-3-2-4-9-22/h2-14,24,27H,15-20H2,1H3,(H,33,40)(H,35,38)(H,41,42)(H2,34,36,43)/t24-,27-/m0/s1
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n/an/a 93n/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of human alpha4beta1 integrin expressed in human Jurkat cells assessed as inhibition of cell adhesion to VCAM-1

Eur J Med Chem 73: 225-32 (2014)


Article DOI: 10.1016/j.ejmech.2013.12.009
BindingDB Entry DOI: 10.7270/Q2DN46HM
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50447509
PNG
(CHEMBL3115407)
Show SMILES Cc1ccccc1NC(=O)Nc1ccc(CNC(=O)[C@H]2CCN(C2)C(=O)[C@H](CC(O)=O)NC(=O)Cc2ccccc2)cc1 |r|
Show InChI InChI=1S/C32H35N5O6/c1-21-7-5-6-10-26(21)36-32(43)34-25-13-11-23(12-14-25)19-33-30(41)24-15-16-37(20-24)31(42)27(18-29(39)40)35-28(38)17-22-8-3-2-4-9-22/h2-14,24,27H,15-20H2,1H3,(H,33,41)(H,35,38)(H,39,40)(H2,34,36,43)/t24-,27-/m0/s1
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n/an/a 100n/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Displacement of [125I]-FN from human alpha4beta1 integrin expressed in human Jurkat cells by scintillation proximity assay

Eur J Med Chem 73: 225-32 (2014)


Article DOI: 10.1016/j.ejmech.2013.12.009
BindingDB Entry DOI: 10.7270/Q2DN46HM
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50447508
PNG
(CHEMBL3115406)
Show SMILES Cc1ccccc1NC(=O)Nc1ccc(CNC(=O)[C@H]2CCN(C2)C(=O)C[C@H](NC(=O)Cc2ccccc2)C(O)=O)cc1 |r|
Show InChI InChI=1S/C32H35N5O6/c1-21-7-5-6-10-26(21)36-32(43)34-25-13-11-23(12-14-25)19-33-30(40)24-15-16-37(20-24)29(39)18-27(31(41)42)35-28(38)17-22-8-3-2-4-9-22/h2-14,24,27H,15-20H2,1H3,(H,33,40)(H,35,38)(H,41,42)(H2,34,36,43)/t24-,27-/m0/s1
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n/an/a 290n/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Displacement of [125I]-FN from human alpha4beta1 integrin expressed in human Jurkat cells by scintillation proximity assay

Eur J Med Chem 73: 225-32 (2014)


Article DOI: 10.1016/j.ejmech.2013.12.009
BindingDB Entry DOI: 10.7270/Q2DN46HM
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50447507
PNG
(CHEMBL3115405)
Show SMILES Cc1ccccc1NC(=O)Nc1ccc(CNC(=O)[C@H]2CCN(C2)C(=O)[C@H](CC(O)=O)NC(=O)c2c(Cl)cccc2Cl)cc1 |r|
Show InChI InChI=1S/C31H31Cl2N5O6/c1-18-5-2-3-8-24(18)37-31(44)35-21-11-9-19(10-12-21)16-34-28(41)20-13-14-38(17-20)30(43)25(15-26(39)40)36-29(42)27-22(32)6-4-7-23(27)33/h2-12,20,25H,13-17H2,1H3,(H,34,41)(H,36,42)(H,39,40)(H2,35,37,44)/t20-,25-/m0/s1
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n/an/a 3.90E+3n/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Displacement of [125I]-FN from human alpha4beta1 integrin expressed in human Jurkat cells by scintillation proximity assay

Eur J Med Chem 73: 225-32 (2014)


Article DOI: 10.1016/j.ejmech.2013.12.009
BindingDB Entry DOI: 10.7270/Q2DN46HM
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))		BDBM50447509
PNG
(CHEMBL3115407)
Show SMILES Cc1ccccc1NC(=O)Nc1ccc(CNC(=O)[C@H]2CCN(C2)C(=O)[C@H](CC(O)=O)NC(=O)Cc2ccccc2)cc1 |r|
Show InChI InChI=1S/C32H35N5O6/c1-21-7-5-6-10-26(21)36-32(43)34-25-13-11-23(12-14-25)19-33-30(41)24-15-16-37(20-24)31(42)27(18-29(39)40)35-28(38)17-22-8-3-2-4-9-22/h2-14,24,27H,15-20H2,1H3,(H,33,41)(H,35,38)(H,39,40)(H2,34,36,43)/t24-,27-/m0/s1
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n/an/a>1.00E+5n/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of human alphavbeta3 integrin expressed in human SK-MEL-24 cells assessed as inhibition of cell adhesion to vitronectin

Eur J Med Chem 73: 225-32 (2014)


Article DOI: 10.1016/j.ejmech.2013.12.009
BindingDB Entry DOI: 10.7270/Q2DN46HM
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50447507
PNG
(CHEMBL3115405)
Show SMILES Cc1ccccc1NC(=O)Nc1ccc(CNC(=O)[C@H]2CCN(C2)C(=O)[C@H](CC(O)=O)NC(=O)c2c(Cl)cccc2Cl)cc1 |r|
Show InChI InChI=1S/C31H31Cl2N5O6/c1-18-5-2-3-8-24(18)37-31(44)35-21-11-9-19(10-12-21)16-34-28(41)20-13-14-38(17-20)30(43)25(15-26(39)40)36-29(42)27-22(32)6-4-7-23(27)33/h2-12,20,25H,13-17H2,1H3,(H,34,41)(H,36,42)(H,39,40)(H2,35,37,44)/t20-,25-/m0/s1
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n/an/a>1.00E+5n/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of human alpha4beta1 integrin expressed in human Jurkat cells assessed as inhibition of cell adhesion to VCAM-1

Eur J Med Chem 73: 225-32 (2014)


Article DOI: 10.1016/j.ejmech.2013.12.009
BindingDB Entry DOI: 10.7270/Q2DN46HM
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50447510
PNG
(CHEMBL3115408)
Show SMILES Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N2CC[C@@H](C2)C(=O)N[C@@H](CC(O)=O)C(=O)OCc2ccccc2)cc1 |r|
Show InChI InChI=1S/C32H34N4O7/c1-21-7-5-6-10-26(21)35-32(42)33-25-13-11-22(12-14-25)17-28(37)36-16-15-24(19-36)30(40)34-27(18-29(38)39)31(41)43-20-23-8-3-2-4-9-23/h2-14,24,27H,15-20H2,1H3,(H,34,40)(H,38,39)(H2,33,35,42)/t24-,27-/m0/s1
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n/an/a>1.00E+5n/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of human alpha4beta1 integrin expressed in human Jurkat cells assessed as inhibition of cell adhesion to VCAM-1

Eur J Med Chem 73: 225-32 (2014)


Article DOI: 10.1016/j.ejmech.2013.12.009
BindingDB Entry DOI: 10.7270/Q2DN46HM
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50447506
PNG
(CHEMBL3115404)
Show SMILES Cc1ccccc1NC(=O)Nc1ccc(CNC(=O)[C@H]2CCN(C2)C(=O)C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(O)=O)cc1 |r|
Show InChI InChI=1S/C31H31Cl2N5O6/c1-18-5-2-3-8-24(18)37-31(44)35-21-11-9-19(10-12-21)16-34-28(40)20-13-14-38(17-20)26(39)15-25(30(42)43)36-29(41)27-22(32)6-4-7-23(27)33/h2-12,20,25H,13-17H2,1H3,(H,34,40)(H,36,41)(H,42,43)(H2,35,37,44)/t20-,25-/m0/s1
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n/an/a>1.00E+5n/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of human alpha4beta1 integrin expressed in human Jurkat cells assessed as inhibition of cell adhesion to VCAM-1

Eur J Med Chem 73: 225-32 (2014)


Article DOI: 10.1016/j.ejmech.2013.12.009
BindingDB Entry DOI: 10.7270/Q2DN46HM
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50447510
PNG
(CHEMBL3115408)
Show SMILES Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N2CC[C@@H](C2)C(=O)N[C@@H](CC(O)=O)C(=O)OCc2ccccc2)cc1 |r|
Show InChI InChI=1S/C32H34N4O7/c1-21-7-5-6-10-26(21)35-32(42)33-25-13-11-22(12-14-25)17-28(37)36-16-15-24(19-36)30(40)34-27(18-29(38)39)31(41)43-20-23-8-3-2-4-9-23/h2-14,24,27H,15-20H2,1H3,(H,34,40)(H,38,39)(H2,33,35,42)/t24-,27-/m0/s1
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n/an/a>1.00E+5n/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Displacement of [125I]-FN from human alpha4beta1 integrin expressed in human Jurkat cells by scintillation proximity assay

Eur J Med Chem 73: 225-32 (2014)


Article DOI: 10.1016/j.ejmech.2013.12.009
BindingDB Entry DOI: 10.7270/Q2DN46HM
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50447510
PNG
(CHEMBL3115408)
Show SMILES Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N2CC[C@@H](C2)C(=O)N[C@@H](CC(O)=O)C(=O)OCc2ccccc2)cc1 |r|
Show InChI InChI=1S/C32H34N4O7/c1-21-7-5-6-10-26(21)35-32(42)33-25-13-11-22(12-14-25)17-28(37)36-16-15-24(19-36)30(40)34-27(18-29(38)39)31(41)43-20-23-8-3-2-4-9-23/h2-14,24,27H,15-20H2,1H3,(H,34,40)(H,38,39)(H2,33,35,42)/t24-,27-/m0/s1
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n/an/a>1.00E+5n/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Displacement of [125I]-FN from human alpha4beta1 integrin expressed in human Jurkat cells by scintillation proximity assay

Eur J Med Chem 73: 225-32 (2014)


Article DOI: 10.1016/j.ejmech.2013.12.009
BindingDB Entry DOI: 10.7270/Q2DN46HM
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))		BDBM50447508
PNG
(CHEMBL3115406)
Show SMILES Cc1ccccc1NC(=O)Nc1ccc(CNC(=O)[C@H]2CCN(C2)C(=O)C[C@H](NC(=O)Cc2ccccc2)C(O)=O)cc1 |r|
Show InChI InChI=1S/C32H35N5O6/c1-21-7-5-6-10-26(21)36-32(43)34-25-13-11-23(12-14-25)19-33-30(40)24-15-16-37(20-24)29(39)18-27(31(41)42)35-28(38)17-22-8-3-2-4-9-22/h2-14,24,27H,15-20H2,1H3,(H,33,40)(H,35,38)(H,41,42)(H2,34,36,43)/t24-,27-/m0/s1
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n/an/a>1.00E+5n/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of human alphavbeta3 integrin expressed in human SK-MEL-24 cells assessed as inhibition of cell adhesion to vitronectin

Eur J Med Chem 73: 225-32 (2014)


Article DOI: 10.1016/j.ejmech.2013.12.009
BindingDB Entry DOI: 10.7270/Q2DN46HM
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50447506
PNG
(CHEMBL3115404)
Show SMILES Cc1ccccc1NC(=O)Nc1ccc(CNC(=O)[C@H]2CCN(C2)C(=O)C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(O)=O)cc1 |r|
Show InChI InChI=1S/C31H31Cl2N5O6/c1-18-5-2-3-8-24(18)37-31(44)35-21-11-9-19(10-12-21)16-34-28(40)20-13-14-38(17-20)26(39)15-25(30(42)43)36-29(41)27-22(32)6-4-7-23(27)33/h2-12,20,25H,13-17H2,1H3,(H,34,40)(H,36,41)(H,42,43)(H2,35,37,44)/t20-,25-/m0/s1
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n/an/a>1.00E+5n/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Displacement of [125I]-FN from human alpha4beta1 integrin expressed in human Jurkat cells by scintillation proximity assay

Eur J Med Chem 73: 225-32 (2014)


Article DOI: 10.1016/j.ejmech.2013.12.009
BindingDB Entry DOI: 10.7270/Q2DN46HM
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%