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PubMed code 26101577

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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Article
PubMed
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

ACS Med Chem Lett 6: 701-6 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00125
BindingDB Entry DOI: 10.7270/Q2XW4NSN
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50498365
PNG
(CHEMBL3590531)
Show SMILES CC(C)[C@H]1N(CC=C1C(=O)NCc1ccc(NC(=O)Nc2ccccc2C)cc1)C(=O)CC(O)=O |r,c:6|
Show InChI InChI=1S/C26H30N4O5/c1-16(2)24-20(12-13-30(24)22(31)14-23(32)33)25(34)27-15-18-8-10-19(11-9-18)28-26(35)29-21-7-5-4-6-17(21)3/h4-12,16,24H,13-15H2,1-3H3,(H,27,34)(H,32,33)(H2,28,29,35)/t24-/m1/s1
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n/an/a 10n/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

ACS Med Chem Lett 6: 701-6 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00125
BindingDB Entry DOI: 10.7270/Q2XW4NSN
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50498365
PNG
(CHEMBL3590531)
Show SMILES CC(C)[C@H]1N(CC=C1C(=O)NCc1ccc(NC(=O)Nc2ccccc2C)cc1)C(=O)CC(O)=O |r,c:6|
Show InChI InChI=1S/C26H30N4O5/c1-16(2)24-20(12-13-30(24)22(31)14-23(32)33)25(34)27-15-18-8-10-19(11-9-18)28-26(35)29-21-7-5-4-6-17(21)3/h4-12,16,24H,13-15H2,1-3H3,(H,27,34)(H,32,33)(H2,28,29,35)/t24-/m1/s1
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n/an/a 10n/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Antagonist activity at human alpha4beta1integrin in human Jurkat cells assessed as reduction of VCAM-1-induced ERK1/2 phosphorylation after 60 mins b...

ACS Med Chem Lett 6: 701-6 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00125
BindingDB Entry DOI: 10.7270/Q2XW4NSN
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50498364
PNG
(CHEMBL3590533)
Show SMILES Cc1ccccc1NC(=O)Nc1ccc(CNC(=O)C2=CCN([C@@H]2C2CCCCC2)C(=O)CC(O)=O)cc1 |r,t:20|
Show InChI InChI=1S/C29H34N4O5/c1-19-7-5-6-10-24(19)32-29(38)31-22-13-11-20(12-14-22)18-30-28(37)23-15-16-33(25(34)17-26(35)36)27(23)21-8-3-2-4-9-21/h5-7,10-15,21,27H,2-4,8-9,16-18H2,1H3,(H,30,37)(H,35,36)(H2,31,32,38)/t27-/m1/s1
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n/an/a 62n/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

ACS Med Chem Lett 6: 701-6 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00125
BindingDB Entry DOI: 10.7270/Q2XW4NSN
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50498362
PNG
(CHEMBL3590528)
Show SMILES CC(C)[C@@H]1N(CC=C1C(=O)NCc1ccc(NC(=O)CC(O)=O)cc1)C(=O)Nc1ccccc1C |r,c:6|
Show InChI InChI=1S/C26H30N4O5/c1-16(2)24-20(12-13-30(24)26(35)29-21-7-5-4-6-17(21)3)25(34)27-15-18-8-10-19(11-9-18)28-22(31)14-23(32)33/h4-12,16,24H,13-15H2,1-3H3,(H,27,34)(H,28,31)(H,29,35)(H,32,33)/t24-/m0/s1
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n/an/a 110n/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

ACS Med Chem Lett 6: 701-6 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00125
BindingDB Entry DOI: 10.7270/Q2XW4NSN
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50498364
PNG
(CHEMBL3590533)
Show SMILES Cc1ccccc1NC(=O)Nc1ccc(CNC(=O)C2=CCN([C@@H]2C2CCCCC2)C(=O)CC(O)=O)cc1 |r,t:20|
Show InChI InChI=1S/C29H34N4O5/c1-19-7-5-6-10-24(19)32-29(38)31-22-13-11-20(12-14-22)18-30-28(37)23-15-16-33(25(34)17-26(35)36)27(23)21-8-3-2-4-9-21/h5-7,10-15,21,27H,2-4,8-9,16-18H2,1H3,(H,30,37)(H,35,36)(H2,31,32,38)/t27-/m1/s1
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n/an/a 131n/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Antagonist activity at human alpha4beta1integrin in human Jurkat cells assessed as reduction of VCAM-1-induced ERK1/2 phosphorylation after 60 mins b...

ACS Med Chem Lett 6: 701-6 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00125
BindingDB Entry DOI: 10.7270/Q2XW4NSN
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50498366
PNG
(CHEMBL3590529)
Show SMILES CC(C)[C@H]1N(CC=C1C(=O)NCc1ccc(NC(=O)CC(O)=O)cc1)C(=O)Nc1ccccc1C |r,c:6|
Show InChI InChI=1S/C26H30N4O5/c1-16(2)24-20(12-13-30(24)26(35)29-21-7-5-4-6-17(21)3)25(34)27-15-18-8-10-19(11-9-18)28-22(31)14-23(32)33/h4-12,16,24H,13-15H2,1-3H3,(H,27,34)(H,28,31)(H,29,35)(H,32,33)/t24-/m1/s1
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n/an/a 250n/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

ACS Med Chem Lett 6: 701-6 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00125
BindingDB Entry DOI: 10.7270/Q2XW4NSN
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-7


(Homo sapiens (Human))		BDBM50498365
PNG
(CHEMBL3590531)
Show SMILES CC(C)[C@H]1N(CC=C1C(=O)NCc1ccc(NC(=O)Nc2ccccc2C)cc1)C(=O)CC(O)=O |r,c:6|
Show InChI InChI=1S/C26H30N4O5/c1-16(2)24-20(12-13-30(24)22(31)14-23(32)33)25(34)27-15-18-8-10-19(11-9-18)28-26(35)29-21-7-5-4-6-17(21)3/h4-12,16,24H,13-15H2,1-3H3,(H,27,34)(H,32,33)(H2,28,29,35)/t24-/m1/s1
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n/an/a 270n/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of human alpha4beta7 integrin expressed in human RPMI8866 cells assessed as inhibition of cell adhesion to MadCam1

ACS Med Chem Lett 6: 701-6 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00125
BindingDB Entry DOI: 10.7270/Q2XW4NSN
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-7


(Homo sapiens (Human))		BDBM50498364
PNG
(CHEMBL3590533)
Show SMILES Cc1ccccc1NC(=O)Nc1ccc(CNC(=O)C2=CCN([C@@H]2C2CCCCC2)C(=O)CC(O)=O)cc1 |r,t:20|
Show InChI InChI=1S/C29H34N4O5/c1-19-7-5-6-10-24(19)32-29(38)31-22-13-11-20(12-14-22)18-30-28(37)23-15-16-33(25(34)17-26(35)36)27(23)21-8-3-2-4-9-21/h5-7,10-15,21,27H,2-4,8-9,16-18H2,1H3,(H,30,37)(H,35,36)(H2,31,32,38)/t27-/m1/s1
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n/an/a 343n/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of human alpha4beta7 integrin expressed in human RPMI8866 cells assessed as inhibition of cell adhesion to MadCam1

ACS Med Chem Lett 6: 701-6 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00125
BindingDB Entry DOI: 10.7270/Q2XW4NSN
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))		BDBM50498364
PNG
(CHEMBL3590533)
Show SMILES Cc1ccccc1NC(=O)Nc1ccc(CNC(=O)C2=CCN([C@@H]2C2CCCCC2)C(=O)CC(O)=O)cc1 |r,t:20|
Show InChI InChI=1S/C29H34N4O5/c1-19-7-5-6-10-24(19)32-29(38)31-22-13-11-20(12-14-22)18-30-28(37)23-15-16-33(25(34)17-26(35)36)27(23)21-8-3-2-4-9-21/h5-7,10-15,21,27H,2-4,8-9,16-18H2,1H3,(H,30,37)(H,35,36)(H2,31,32,38)/t27-/m1/s1
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n/an/a>1.00E+3n/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of human alpha5beta3 integrin expressed in human SK-MEL-24 cells assessed as inhibition of cell adhesion to fibronectin

ACS Med Chem Lett 6: 701-6 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00125
BindingDB Entry DOI: 10.7270/Q2XW4NSN
More data for this
Ligand-Target Pair
Integrin alpha-5/beta-1


(Homo sapiens (Human))		BDBM50498364
PNG
(CHEMBL3590533)
Show SMILES Cc1ccccc1NC(=O)Nc1ccc(CNC(=O)C2=CCN([C@@H]2C2CCCCC2)C(=O)CC(O)=O)cc1 |r,t:20|
Show InChI InChI=1S/C29H34N4O5/c1-19-7-5-6-10-24(19)32-29(38)31-22-13-11-20(12-14-22)18-30-28(37)23-15-16-33(25(34)17-26(35)36)27(23)21-8-3-2-4-9-21/h5-7,10-15,21,27H,2-4,8-9,16-18H2,1H3,(H,30,37)(H,35,36)(H2,31,32,38)/t27-/m1/s1
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University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of human alpha5beta1 integrin expressed in human K-562 cells assessed as inhibition of cell adhesion to fibronectin

ACS Med Chem Lett 6: 701-6 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00125
BindingDB Entry DOI: 10.7270/Q2XW4NSN
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50498363
PNG
(CHEMBL3590532)
Show SMILES Cc1ccccc1NC(=O)Nc1ccc(CNC(=O)C2=CCN([C@H]2C2CCCCC2)C(=O)CC(O)=O)cc1 |r,t:20|
Show InChI InChI=1S/C29H34N4O5/c1-19-7-5-6-10-24(19)32-29(38)31-22-13-11-20(12-14-22)18-30-28(37)23-15-16-33(25(34)17-26(35)36)27(23)21-8-3-2-4-9-21/h5-7,10-15,21,27H,2-4,8-9,16-18H2,1H3,(H,30,37)(H,35,36)(H2,31,32,38)/t27-/m0/s1
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n/an/a>1.00E+3n/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

ACS Med Chem Lett 6: 701-6 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00125
BindingDB Entry DOI: 10.7270/Q2XW4NSN
More data for this
Ligand-Target Pair
Integrin alpha-5/beta-1


(Homo sapiens (Human))		BDBM50498365
PNG
(CHEMBL3590531)
Show SMILES CC(C)[C@H]1N(CC=C1C(=O)NCc1ccc(NC(=O)Nc2ccccc2C)cc1)C(=O)CC(O)=O |r,c:6|
Show InChI InChI=1S/C26H30N4O5/c1-16(2)24-20(12-13-30(24)22(31)14-23(32)33)25(34)27-15-18-8-10-19(11-9-18)28-26(35)29-21-7-5-4-6-17(21)3/h4-12,16,24H,13-15H2,1-3H3,(H,27,34)(H,32,33)(H2,28,29,35)/t24-/m1/s1
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University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of human alpha5beta1 integrin expressed in human K-562 cells assessed as inhibition of cell adhesion to fibronectin

ACS Med Chem Lett 6: 701-6 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00125
BindingDB Entry DOI: 10.7270/Q2XW4NSN
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))		BDBM50498365
PNG
(CHEMBL3590531)
Show SMILES CC(C)[C@H]1N(CC=C1C(=O)NCc1ccc(NC(=O)Nc2ccccc2C)cc1)C(=O)CC(O)=O |r,c:6|
Show InChI InChI=1S/C26H30N4O5/c1-16(2)24-20(12-13-30(24)22(31)14-23(32)33)25(34)27-15-18-8-10-19(11-9-18)28-26(35)29-21-7-5-4-6-17(21)3/h4-12,16,24H,13-15H2,1-3H3,(H,27,34)(H,32,33)(H2,28,29,35)/t24-/m1/s1
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n/an/a>1.00E+3n/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of human alpha5beta3 integrin expressed in human SK-MEL-24 cells assessed as inhibition of cell adhesion to fibronectin

ACS Med Chem Lett 6: 701-6 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00125
BindingDB Entry DOI: 10.7270/Q2XW4NSN
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50498361
PNG
(CHEMBL3590530)
Show SMILES CC(C)[C@@H]1N(CC=C1C(=O)NCc1ccc(NC(=O)Nc2ccccc2C)cc1)C(=O)CC(O)=O |r,c:6|
Show InChI InChI=1S/C26H30N4O5/c1-16(2)24-20(12-13-30(24)22(31)14-23(32)33)25(34)27-15-18-8-10-19(11-9-18)28-26(35)29-21-7-5-4-6-17(21)3/h4-12,16,24H,13-15H2,1-3H3,(H,27,34)(H,32,33)(H2,28,29,35)/t24-/m0/s1
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n/an/a>1.00E+3n/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

ACS Med Chem Lett 6: 701-6 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00125
BindingDB Entry DOI: 10.7270/Q2XW4NSN
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%