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Compile Data Set for Download or QSAR

Found 423 hits with Last Name = 'baiula' and Initial = 'm'   
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-L/beta-2


(Homo sapiens (Human))		BDBM50550223
PNG
(CHEMBL4794300)
Show SMILES OC(=O)C(F)(F)F.Nc1ccc(CNC(=O)N2C(CC(O)=O)CC2=O)cc1
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n/an/a 0.390n/an/an/an/an/an/a


TBA

Assay Description
Antagonist activity at alphaLbeta2 in human Jurkat E6.1 cells assessed as reduction in cell adhesion to ICAM1 pre-incubated for 30 mins before ICAM1 ...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2154MPK
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))		BDBM50439683
PNG
(CHEMBL2418221)
Show SMILES [#6]-[#6@@H](-[#8])-[#6@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#6](-[#8])=O)-[#7]-[#6](=O)-[#6]-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6]-[#7])-[#6](=O)-[#7]-1-[#6]-[#6]-[#6]-[#6@H]-1-[#6](-[#8])=O |r|
Show InChI InChI=1S/C23H39N9O10/c1-11(33)18(21(40)32-7-3-5-14(32)22(41)42)31-20(39)13(8-17(36)37)30-16(35)10-28-19(38)12(29-15(34)9-24)4-2-6-27-23(25)26/h11-14,18,33H,2-10,24H2,1H3,(H,28,38)(H,29,34)(H,30,35)(H,31,39)(H,36,37)(H,41,42)(H4,25,26,27)/t11-,12+,13+,14+,18+/m1/s1
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n/an/a 0.620n/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of alphaVbeta3 integrin-mediated human SK-MEL-24 cell adhesion to fibronectin incubated for 30 mins before plating measured after 1 hr

Eur J Med Chem 66: 258-68 (2013)


Article DOI: 10.1016/j.ejmech.2013.05.050
BindingDB Entry DOI: 10.7270/Q21Z45VC
More data for this
Ligand-Target Pair
Integrin alpha-5/beta-1


(Homo sapiens (Human))		BDBM50439683
PNG
(CHEMBL2418221)
Show SMILES [#6]-[#6@@H](-[#8])-[#6@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#6](-[#8])=O)-[#7]-[#6](=O)-[#6]-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6]-[#7])-[#6](=O)-[#7]-1-[#6]-[#6]-[#6]-[#6@H]-1-[#6](-[#8])=O |r|
Show InChI InChI=1S/C23H39N9O10/c1-11(33)18(21(40)32-7-3-5-14(32)22(41)42)31-20(39)13(8-17(36)37)30-16(35)10-28-19(38)12(29-15(34)9-24)4-2-6-27-23(25)26/h11-14,18,33H,2-10,24H2,1H3,(H,28,38)(H,29,34)(H,30,35)(H,31,39)(H,36,37)(H,41,42)(H4,25,26,27)/t11-,12+,13+,14+,18+/m1/s1
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n/an/a 0.670n/an/an/an/an/an/a


TBA

Assay Description
Antagonist activity at alpha5beta1 in human K562 cells assessed as reduction in cell adhesion to fibronectin pre-incubated for 30 mins before fibrone...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2154MPK
More data for this
Ligand-Target Pair
Integrin alpha-L/beta-2


(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 0.840n/an/an/an/an/an/a


TBA

Assay Description
Antagonist activity at alphaLbeta2 in human Jurkat E6.1 cells assessed as reduction in cell adhesion to ICAM1 pre-incubated for 30 mins before ICAM1 ...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2154MPK
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50505781
PNG
(CHEMBL4461668)
Show SMILES Cc1ccccc1NC(=O)N1[C@@H](CC1=O)C(O)=O |r|
Show InChI InChI=1S/C12H12N2O4/c1-7-4-2-3-5-8(7)13-12(18)14-9(11(16)17)6-10(14)15/h2-5,9H,6H2,1H3,(H,13,18)(H,16,17)/t9-/m0/s1
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n/an/a 1.10n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of fibronectin binding to alpha4bbeta1 isolated from human Jurkat E6.1 cells incubated for 1 hr by scintillation-proximity assay based com...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2154MPK
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))		BDBM50021394
PNG
(CHEMBL3289605)
Show SMILES [O-]C(=O)C(F)(F)F.[NH3+]Cc1ccc(NC(=O)N2C(CC(=O)NCC(O)=O)CC2=O)cc1
Show InChI InChI=1S/C15H18N4O5.C2HF3O2/c16-7-9-1-3-10(4-2-9)18-15(24)19-11(6-13(19)21)5-12(20)17-8-14(22)23;3-2(4,5)1(6)7/h1-4,11H,5-8,16H2,(H,17,20)(H,18,24)(H,22,23);(H,6,7)
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n/an/a 1.20n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of fibronectin binding to human recombinant alphaVbeta3 expressed in HEK293 cells incubated for 1 hr by scintillation-proximity assay base...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2154MPK
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))		BDBM50237601
PNG
(CHEMBL411941 | CycloRGDfV | [(2S,5R,8S,11S)-5-Benz...)
Show SMILES [#6]-[#6](-[#6])-[#6@@H]-1-[#7]-[#6](=O)-[#6@@H](-[#6]-c2ccccc2)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6](-[#8])=O)-[#7]-[#6](=O)-[#6]-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#7]-[#6]-1=O |r|
Show InChI InChI=1S/C26H38N8O7/c1-14(2)21-25(41)32-16(9-6-10-29-26(27)28)22(38)30-13-19(35)31-18(12-20(36)37)23(39)33-17(24(40)34-21)11-15-7-4-3-5-8-15/h3-5,7-8,14,16-18,21H,6,9-13H2,1-2H3,(H,30,38)(H,31,35)(H,32,41)(H,33,39)(H,34,40)(H,36,37)(H4,27,28,29)/t16-,17+,18-,21-/m0/s1
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n/an/a 1.40n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of fibronectin binding to human recombinant alphaVbeta3 expressed in HEK293 cells incubated for 1 hr by scintillation-proximity assay base...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2154MPK
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50505781
PNG
(CHEMBL4461668)
Show SMILES Cc1ccccc1NC(=O)N1[C@@H](CC1=O)C(O)=O |r|
Show InChI InChI=1S/C12H12N2O4/c1-7-4-2-3-5-8(7)13-12(18)14-9(11(16)17)6-10(14)15/h2-5,9H,6H2,1H3,(H,13,18)(H,16,17)/t9-/m0/s1
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n/an/a 1.40n/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Antagonist activity at alpha4beta1 integrin receptor in human Jurkat E6.1 cells assessed as inhibition of VCAM1-induced cell adhesion pre-incubated f...

J Med Chem 62: 10156-10166 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01000
BindingDB Entry DOI: 10.7270/Q2FB567M
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50505781
PNG
(CHEMBL4461668)
Show SMILES Cc1ccccc1NC(=O)N1[C@@H](CC1=O)C(O)=O |r|
Show InChI InChI=1S/C12H12N2O4/c1-7-4-2-3-5-8(7)13-12(18)14-9(11(16)17)6-10(14)15/h2-5,9H,6H2,1H3,(H,13,18)(H,16,17)/t9-/m0/s1
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n/an/a 1.40n/an/an/an/an/an/a


TBA

Assay Description
Antagonist activity at alpha4beta1 in human Jurkat E6.1 cells assessed as reduction in cell adhesion to VCAM1 pre-incubated for 30 mins before VCAM1 ...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2154MPK
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))		BDBM50505779
PNG
(CHEMBL4461771)
Show SMILES OC(=O)CC1CC(=O)N1
Show InChI InChI=1S/C5H7NO3/c7-4-1-3(6-4)2-5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)
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n/an/a 1.90n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of fibronectin binding to human recombinant alphaVbeta3 expressed in HEK293 cells incubated for 1 hr by scintillation-proximity assay base...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2154MPK
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-5


(Homo sapiens (Human))		BDBM50505779
PNG
(CHEMBL4461771)
Show SMILES OC(=O)CC1CC(=O)N1
Show InChI InChI=1S/C5H7NO3/c7-4-1-3(6-4)2-5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)
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n/an/a 2.40n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of fibrinogen binding to alphaVbeta5 isolated form human mCf7 cells incubated for 1 hr by scintillation-proximity assay based competitive ...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2154MPK
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))		BDBM50505776
PNG
(CHEMBL4454796)
Show SMILES Cc1ccccc1NC(=O)NCC(O)=O
Show InChI InChI=1S/C10H12N2O3/c1-7-4-2-3-5-8(7)12-10(15)11-6-9(13)14/h2-5H,6H2,1H3,(H,13,14)(H2,11,12,15)
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n/an/a 3.40n/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Binding affinity to alphaVbeta3 integrin receptor (unknown origin) incubated fro 30 mins by competitive solid-phase binding assay

J Med Chem 62: 10156-10166 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01000
BindingDB Entry DOI: 10.7270/Q2FB567M
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-5


(Homo sapiens (Human))		BDBM50021393
PNG
(CHEMBL3289604)
Show SMILES [O-]C(=O)C(F)(F)F.[NH3+]Cc1ccc(NC(=O)N2C(CC(O)=O)CC2=O)cc1
Show InChI InChI=1S/C13H15N3O4.C2HF3O2/c14-7-8-1-3-9(4-2-8)15-13(20)16-10(5-11(16)17)6-12(18)19;3-2(4,5)1(6)7/h1-4,10H,5-7,14H2,(H,15,20)(H,18,19);(H,6,7)
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n/an/a 3.80n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of fibrinogen binding to alphaVbeta5 isolated form human mCf7 cells incubated for 1 hr by scintillation-proximity assay based competitive ...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2154MPK
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 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-5/beta-1


(Homo sapiens (Human))		BDBM50550224
PNG
(CHEMBL4797755)
Show SMILES OC(=O)C(F)(F)F.NCc1ccc(NC(=O)N2C(CC(=O)NCCC(O)=O)CC2=O)cc1
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n/an/a 5.5n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of fibronectin binding to alpha5beta1 isolated from human K562 cells incubated for 1 hr by scintillation-proximity assay based competitive...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2154MPK
More data for this
Ligand-Target Pair
Integrin alpha-5/beta-1


(Homo sapiens (Human))		BDBM50021393
PNG
(CHEMBL3289604)
Show SMILES [O-]C(=O)C(F)(F)F.[NH3+]Cc1ccc(NC(=O)N2C(CC(O)=O)CC2=O)cc1
Show InChI InChI=1S/C13H15N3O4.C2HF3O2/c14-7-8-1-3-9(4-2-8)15-13(20)16-10(5-11(16)17)6-12(18)19;3-2(4,5)1(6)7/h1-4,10H,5-7,14H2,(H,15,20)(H,18,19);(H,6,7)
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n/an/a 5.5n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of fibronectin binding to alpha5beta1 isolated from human K562 cells incubated for 1 hr by scintillation-proximity assay based competitive...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2154MPK
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))		BDBM50021393
PNG
(CHEMBL3289604)
Show SMILES [O-]C(=O)C(F)(F)F.[NH3+]Cc1ccc(NC(=O)N2C(CC(O)=O)CC2=O)cc1
Show InChI InChI=1S/C13H15N3O4.C2HF3O2/c14-7-8-1-3-9(4-2-8)15-13(20)16-10(5-11(16)17)6-12(18)19;3-2(4,5)1(6)7/h1-4,10H,5-7,14H2,(H,15,20)(H,18,19);(H,6,7)
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n/an/a 5.60n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of fibronectin binding to human recombinant alphaVbeta3 expressed in HEK293 cells incubated for 1 hr by scintillation-proximity assay base...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2154MPK
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))		BDBM50004058
PNG
((2S)-2-(butylsulfonylamino)-3-[4-(4-piperidin-4-yl...)
Show SMILES CCCCS(=O)(=O)N[C@@H](Cc1ccc(OCCCCC2CCNCC2)cc1)C(O)=O
Show InChI InChI=1S/C22H36N2O5S/c1-2-3-16-30(27,28)24-21(22(25)26)17-19-7-9-20(10-8-19)29-15-5-4-6-18-11-13-23-14-12-18/h7-10,18,21,23-24H,2-6,11-17H2,1H3,(H,25,26)/t21-/m0/s1
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n/an/a 7.30n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of fibrinogen binding to alpha2bbeta3 isolated from human HEL cells incubated for 1 hr by scintillation-proximity assay based competitive ...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2154MPK
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
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

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))		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))		BDBM50550222
PNG
(CHEMBL4777693)
Show SMILES OC(=O)C(F)(F)F.Nc1ccc(CNC(=O)N2[C@@H](CC2=O)C(O)=O)cc1 |r|
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n/an/a 7.60n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of fibronectin binding to alpha4bbeta1 isolated from human Jurkat E6.1 cells incubated for 1 hr by scintillation-proximity assay based com...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2154MPK
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 8.60n/an/an/an/an/an/a


TBA

Assay Description
Antagonist activity at alpha4beta1 in human Jurkat E6.1 cells assessed as reduction in cell adhesion to VCAM1 pre-incubated for 30 mins before VCAM1 ...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2154MPK
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50550222
PNG
(CHEMBL4777693)
Show SMILES OC(=O)C(F)(F)F.Nc1ccc(CNC(=O)N2[C@@H](CC2=O)C(O)=O)cc1 |r|
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n/an/a 8.80n/an/an/an/an/an/a


TBA

Assay Description
Antagonist activity at alpha4beta1 in human Jurkat E6.1 cells assessed as reduction in cell adhesion to VCAM1 pre-incubated for 30 mins before VCAM1 ...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2154MPK
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))		BDBM50004058
PNG
((2S)-2-(butylsulfonylamino)-3-[4-(4-piperidin-4-yl...)
Show SMILES CCCCS(=O)(=O)N[C@@H](Cc1ccc(OCCCCC2CCNCC2)cc1)C(O)=O
Show InChI InChI=1S/C22H36N2O5S/c1-2-3-16-30(27,28)24-21(22(25)26)17-19-7-9-20(10-8-19)29-15-5-4-6-18-11-13-23-14-12-18/h7-10,18,21,23-24H,2-6,11-17H2,1H3,(H,25,26)/t21-/m0/s1
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n/an/a 9.40n/an/an/an/an/an/a


TBA

Assay Description
Antagonist activity at alpha2bbeta3 in human HEL cells assessed as reduction in cell adhesion to fibrinogen pre-incubated for 30 mins before fibrinog...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2154MPK
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Integrin alpha-V/beta-3


(Homo sapiens (Human))		BDBM50505774
PNG
(CHEMBL4469125)
Show SMILES Cc1ccccc1NC(=O)NCCC(O)=O
Show InChI InChI=1S/C11H14N2O3/c1-8-4-2-3-5-9(8)13-11(16)12-7-6-10(14)15/h2-5H,6-7H2,1H3,(H,14,15)(H2,12,13,16)
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n/an/a 9.5n/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Binding affinity to alphaVbeta3 integrin receptor (unknown origin) incubated fro 30 mins by competitive solid-phase binding assay

J Med Chem 62: 10156-10166 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01000
BindingDB Entry DOI: 10.7270/Q2FB567M
More data for this
Ligand-Target Pair
Integrin alpha-5/beta-1


(Homo sapiens (Human))		BDBM50550223
PNG
(CHEMBL4794300)
Show SMILES OC(=O)C(F)(F)F.Nc1ccc(CNC(=O)N2C(CC(O)=O)CC2=O)cc1
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n/an/a 9.70n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of fibronectin binding to alpha5beta1 isolated from human K562 cells incubated for 1 hr by scintillation-proximity assay based competitive...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2154MPK
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50505772
PNG
(CHEMBL4589062)
Show SMILES Cc1ccccc1NC(=O)N1C(CC(O)=O)CC1=O
Show InChI InChI=1S/C13H14N2O4/c1-8-4-2-3-5-10(8)14-13(19)15-9(6-11(15)16)7-12(17)18/h2-5,9H,6-7H2,1H3,(H,14,19)(H,17,18)
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n/an/a 9.80n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of fibronectin binding to alpha4bbeta1 isolated from human Jurkat E6.1 cells incubated for 1 hr by scintillation-proximity assay based com...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2154MPK
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))		BDBM50550223
PNG
(CHEMBL4794300)
Show SMILES OC(=O)C(F)(F)F.Nc1ccc(CNC(=O)N2C(CC(O)=O)CC2=O)cc1
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n/an/a 9.90n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of fibronectin binding to human recombinant alphaVbeta3 expressed in HEK293 cells incubated for 1 hr by scintillation-proximity assay base...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2154MPK
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-5/beta-1


(Homo sapiens (Human))		BDBM50505773
PNG
(CHEMBL4593469)
Show SMILES Cc1ccccc1NC(=O)N1[C@H](CC1=O)C(=O)NCCC(O)=O |r|
Show InChI InChI=1S/C15H17N3O5/c1-9-4-2-3-5-10(9)17-15(23)18-11(8-12(18)19)14(22)16-7-6-13(20)21/h2-5,11H,6-8H2,1H3,(H,16,22)(H,17,23)(H,20,21)/t11-/m1/s1
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n/an/a 12n/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Binding affinity to alpha5beta1 integrin receptor (unknown origin) incubated fro 30 mins by competitive solid-phase binding assay

J Med Chem 62: 10156-10166 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01000
BindingDB Entry DOI: 10.7270/Q2FB567M
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50550225
PNG
(CHEMBL4764510)
Show SMILES Cc1ccccc1NC(=O)N1C(CC(=O)NCCC(O)=O)CC1=O
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n/an/a 12n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of fibronectin binding to alpha4bbeta1 isolated from human Jurkat E6.1 cells incubated for 1 hr by scintillation-proximity assay based com...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2154MPK
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-5


(Homo sapiens (Human))		BDBM50237601
PNG
(CHEMBL411941 | CycloRGDfV | [(2S,5R,8S,11S)-5-Benz...)
Show SMILES [#6]-[#6](-[#6])-[#6@@H]-1-[#7]-[#6](=O)-[#6@@H](-[#6]-c2ccccc2)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6](-[#8])=O)-[#7]-[#6](=O)-[#6]-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#7]-[#6]-1=O |r|
Show InChI InChI=1S/C26H38N8O7/c1-14(2)21-25(41)32-16(9-6-10-29-26(27)28)22(38)30-13-19(35)31-18(12-20(36)37)23(39)33-17(24(40)34-21)11-15-7-4-3-5-8-15/h3-5,7-8,14,16-18,21H,6,9-13H2,1-2H3,(H,30,38)(H,31,35)(H,32,41)(H,33,39)(H,34,40)(H,36,37)(H4,27,28,29)/t16-,17+,18-,21-/m0/s1
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n/an/a 14n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of fibrinogen binding to alphaVbeta5 isolated form human mCf7 cells incubated for 1 hr by scintillation-proximity assay based competitive ...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2154MPK
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-5


(Homo sapiens (Human))		BDBM50237601
PNG
(CHEMBL411941 | CycloRGDfV | [(2S,5R,8S,11S)-5-Benz...)
Show SMILES [#6]-[#6](-[#6])-[#6@@H]-1-[#7]-[#6](=O)-[#6@@H](-[#6]-c2ccccc2)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6](-[#8])=O)-[#7]-[#6](=O)-[#6]-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#7]-[#6]-1=O |r|
Show InChI InChI=1S/C26H38N8O7/c1-14(2)21-25(41)32-16(9-6-10-29-26(27)28)22(38)30-13-19(35)31-18(12-20(36)37)23(39)33-17(24(40)34-21)11-15-7-4-3-5-8-15/h3-5,7-8,14,16-18,21H,6,9-13H2,1-2H3,(H,30,38)(H,31,35)(H,32,41)(H,33,39)(H,34,40)(H,36,37)(H4,27,28,29)/t16-,17+,18-,21-/m0/s1
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n/an/a 16n/an/an/an/an/an/a


TBA

Assay Description
Antagonist activity at alphaVbeta5 in human MCF7 cells assessed as reduction in cell adhesion to fibrinogen pre-incubated for 30 mins before fibrinog...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2154MPK
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50550225
PNG
(CHEMBL4764510)
Show SMILES Cc1ccccc1NC(=O)N1C(CC(=O)NCCC(O)=O)CC1=O
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n/an/a 17n/an/an/an/an/an/a


TBA

Assay Description
Antagonist activity at alpha4beta1 in human Jurkat E6.1 cells assessed as reduction in cell adhesion to VCAM1 pre-incubated for 30 mins before VCAM1 ...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2154MPK
More data for this
Ligand-Target Pair
Integrin alpha-5/beta-1


(Homo sapiens (Human))		BDBM50222356
PNG
(3-(((R)-6-(4-aminophenyl)-1-((S)-1-(4-methoxypheny...)
Show SMILES CCCN(C(=O)CC(O)=O)C1=C(C)C[C@@H](N([C@@H](C)c2ccc(OC)cc2)C1=O)c1ccc(N)cc1 |c:10|
Show InChI InChI=1S/C27H33N3O5/c1-5-14-29(24(31)16-25(32)33)26-17(2)15-23(20-6-10-21(28)11-7-20)30(27(26)34)18(3)19-8-12-22(35-4)13-9-19/h6-13,18,23H,5,14-16,28H2,1-4H3,(H,32,33)/t18-,23+/m0/s1
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n/an/a 18n/an/an/an/an/an/a



Università di Bologna

Curated by ChEMBL


Assay Description
Inhibition of integrin alpha5beta1-mediated K562 cell adhesion to fibronectin

Bioorg Med Chem 15: 7380-90 (2007)


Article DOI: 10.1016/j.bmc.2007.07.049
BindingDB Entry DOI: 10.7270/Q2N0167H
More data for this
Ligand-Target Pair
Integrin alpha-5/beta-1


(Homo sapiens (Human))		BDBM50439689
PNG
(CHEMBL2418214)
Show SMILES C\C=C(\C(C)NCc1ccc(N)cc1)C(O)=O
Show InChI InChI=1S/C13H18N2O2/c1-3-12(13(16)17)9(2)15-8-10-4-6-11(14)7-5-10/h3-7,9,15H,8,14H2,1-2H3,(H,16,17)/b12-3-
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n/an/a 19n/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of alpha5beta1 integrin-mediated human K562 cell adhesion to fibronectin incubated for 30 mins before plating measured after 1 hr

Eur J Med Chem 66: 258-68 (2013)


Article DOI: 10.1016/j.ejmech.2013.05.050
BindingDB Entry DOI: 10.7270/Q21Z45VC
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50505775
PNG
(CHEMBL4442651)
Show SMILES Cc1ccccc1NC(=O)N1CCC[C@H]1C(O)=O |r|
Show InChI InChI=1S/C13H16N2O3/c1-9-5-2-3-6-10(9)14-13(18)15-8-4-7-11(15)12(16)17/h2-3,5-6,11H,4,7-8H2,1H3,(H,14,18)(H,16,17)/t11-/m0/s1
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n/an/a 19n/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Binding affinity to alpha4beta1 integrin receptor (unknown origin) incubated for 1 hr by scintillation proximity binding assay

J Med Chem 62: 10156-10166 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01000
BindingDB Entry DOI: 10.7270/Q2FB567M
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))		BDBM50204825
PNG
(AcDRGDS | CHEMBL241297)
Show SMILES [#6]-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6](-[#8])=O)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#6](=O)-[#7]-[#6]-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6](-[#8])=O)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#8])-[#6](-[#8])=O
Show InChI InChI=1S/C21H34N8O12/c1-9(31)26-11(5-15(33)34)18(38)28-10(3-2-4-24-21(22)23)17(37)25-7-14(32)27-12(6-16(35)36)19(39)29-13(8-30)20(40)41/h10-13,30H,2-8H2,1H3,(H,25,37)(H,26,31)(H,27,32)(H,28,38)(H,29,39)(H,33,34)(H,35,36)(H,40,41)(H4,22,23,24)/t10-,11-,12-,13-/m0/s1
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n/an/a 20n/an/an/an/an/an/a



Universit£ degli Studi di Bologna

Curated by ChEMBL


Assay Description
Inhibition of integrin alpha-v-beta-3 receptor-mediated human SK-MEL-24 cell adhesion to fibronectin by fluorimetry

Bioorg Med Chem Lett 17: 2329-33 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.073
BindingDB Entry DOI: 10.7270/Q2NK3G8W
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-6


(Homo sapiens (Human))		BDBM50550225
PNG
(CHEMBL4764510)
Show SMILES Cc1ccccc1NC(=O)N1C(CC(=O)NCCC(O)=O)CC1=O
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n/an/a 23n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of fibronectin binding to alphaVbeta6 isolated form human HT-29 cells incubated for 1 hr by scintillation-proximity assay based competitiv...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2154MPK
More data for this
Ligand-Target Pair
Integrin alpha-5/beta-1


(Homo sapiens (Human))		BDBM50378570
PNG
(CHEMBL572085)
Show SMILES [#7]\[#6](-[#7])=[#7]\[#6]-[#6]-[#6]-[#6@@H]-1-[#7]-[#6](=O)-[#6]-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6](-[#8])=O)-[#6](=O)-[#7]-[#6@H](-[#6]-c2ccccc2)-[#6]-[#7]-[#6]-1=O |r|
Show InChI InChI=1S/C22H31N7O6/c23-22(24)25-8-4-7-15-20(34)26-12-14(9-13-5-2-1-3-6-13)27-21(35)16(10-19(32)33)29-18(31)11-17(30)28-15/h1-3,5-6,14-16H,4,7-12H2,(H,26,34)(H,27,35)(H,28,30)(H,29,31)(H,32,33)(H4,23,24,25)/t14-,15+,16+/m1/s1
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n/an/a 24n/an/an/an/an/an/a



Universita degli Studi di Bologna

Curated by ChEMBL


Assay Description
Inhibition of alpha5beta1 integrin-mediated cell adhesion in human K562 cells on fibronectin coated plate after 30 mins

J Med Chem 53: 106-18 (2010)


Article DOI: 10.1021/jm9013532
BindingDB Entry DOI: 10.7270/Q2G161S9
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))		BDBM50222360
PNG
(Ac-Asp-Arg-Leu-Asp-Ser-OH | CHEMBL238484)
Show SMILES [#6]-[#6](-[#6])-[#6]-[#6@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6](-[#8])=O)-[#7]-[#6](-[#6])=O)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6](-[#8])=O)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#8])-[#6](-[#8])=O
Show InChI InChI=1S/C25H42N8O12/c1-11(2)7-14(21(41)32-16(9-19(38)39)23(43)33-17(10-34)24(44)45)31-20(40)13(5-4-6-28-25(26)27)30-22(42)15(8-18(36)37)29-12(3)35/h11,13-17,34H,4-10H2,1-3H3,(H,29,35)(H,30,42)(H,31,40)(H,32,41)(H,33,43)(H,36,37)(H,38,39)(H,44,45)(H4,26,27,28)/t13-,14-,15-,16-,17-/m0/s1
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n/an/a 25n/an/an/an/an/an/a


TBA

Assay Description
Antagonist activity at alphaVbeta3 in human SK-MEL-24 cells assessed as reduction in cell adhesion to fibronectin pre-incubated for 30 mins before fi...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2154MPK
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))		BDBM50222360
PNG
(Ac-Asp-Arg-Leu-Asp-Ser-OH | CHEMBL238484)
Show SMILES [#6]-[#6](-[#6])-[#6]-[#6@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6](-[#8])=O)-[#7]-[#6](-[#6])=O)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6](-[#8])=O)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#8])-[#6](-[#8])=O
Show InChI InChI=1S/C25H42N8O12/c1-11(2)7-14(21(41)32-16(9-19(38)39)23(43)33-17(10-34)24(44)45)31-20(40)13(5-4-6-28-25(26)27)30-22(42)15(8-18(36)37)29-12(3)35/h11,13-17,34H,4-10H2,1-3H3,(H,29,35)(H,30,42)(H,31,40)(H,32,41)(H,33,43)(H,36,37)(H,38,39)(H,44,45)(H4,26,27,28)/t13-,14-,15-,16-,17-/m0/s1
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n/an/a 25n/an/an/an/an/an/a



Università di Bologna

Curated by ChEMBL


Assay Description
Inhibition of integrin alphavbeta3-mediated SK-MEL-24 cell adhesion to fibronectin

Bioorg Med Chem 15: 7380-90 (2007)


Article DOI: 10.1016/j.bmc.2007.07.049
BindingDB Entry DOI: 10.7270/Q2N0167H
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))		BDBM50222360
PNG
(Ac-Asp-Arg-Leu-Asp-Ser-OH | CHEMBL238484)
Show SMILES [#6]-[#6](-[#6])-[#6]-[#6@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6](-[#8])=O)-[#7]-[#6](-[#6])=O)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6](-[#8])=O)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#8])-[#6](-[#8])=O
Show InChI InChI=1S/C25H42N8O12/c1-11(2)7-14(21(41)32-16(9-19(38)39)23(43)33-17(10-34)24(44)45)31-20(40)13(5-4-6-28-25(26)27)30-22(42)15(8-18(36)37)29-12(3)35/h11,13-17,34H,4-10H2,1-3H3,(H,29,35)(H,30,42)(H,31,40)(H,32,41)(H,33,43)(H,36,37)(H,38,39)(H,44,45)(H4,26,27,28)/t13-,14-,15-,16-,17-/m0/s1
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n/an/a 25n/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Antagonist activity at alphavbeta3 integrin in human SK-MEL-24 cells assessed as inhibition of fibronectin-mediated cell adhesion after 30 mins by fl...

Eur J Med Chem 83: 284-93 (2014)


Article DOI: 10.1016/j.ejmech.2014.06.041
BindingDB Entry DOI: 10.7270/Q2S75HWX
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))		BDBM50204820
PNG
((S)-N-benzyl-3-{[(R)-1-(4-guanidino-butyryl)-pyrro...)
Show SMILES [#7]\[#6](-[#7])=[#7]\[#6]-[#6]-[#6]-[#6](=O)-[#7]-1-[#6]-[#6]-[#6]-[#6@@H]-1-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6](-[#8])=O)-[#6](=O)-[#7]-[#6]-c1ccccc1
Show InChI InChI=1S/C21H30N6O5/c22-21(23)24-10-4-9-17(28)27-11-5-8-16(27)20(32)26-15(12-18(29)30)19(31)25-13-14-6-2-1-3-7-14/h1-3,6-7,15-16H,4-5,8-13H2,(H,25,31)(H,26,32)(H,29,30)(H4,22,23,24)/t15-,16+/m0/s1
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n/an/a 26n/an/an/an/an/an/a



Universit£ degli Studi di Bologna

Curated by ChEMBL


Assay Description
Inhibition of integrin alpha-v-beta-3 receptor-mediated human SK-MEL-24 cell adhesion to fibronectin by fluorimetry

Bioorg Med Chem Lett 17: 2329-33 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.073
BindingDB Entry DOI: 10.7270/Q2NK3G8W
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))		BDBM50505770
PNG
(CHEMBL4446073)
Show SMILES OC(=O)\C=C1\CC(=O)N1
Show InChI InChI=1S/C5H5NO3/c7-4-1-3(6-4)2-5(8)9/h2H,1H2,(H,6,7)(H,8,9)/b3-2-
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n/an/a 29n/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Binding affinity to alphaVbeta3 integrin receptor (unknown origin) incubated fro 30 mins by competitive solid-phase binding assay

J Med Chem 62: 10156-10166 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01000
BindingDB Entry DOI: 10.7270/Q2FB567M
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-5


(Homo sapiens (Human))		BDBM50439683
PNG
(CHEMBL2418221)
Show SMILES [#6]-[#6@@H](-[#8])-[#6@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#6](-[#8])=O)-[#7]-[#6](=O)-[#6]-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6]-[#7])-[#6](=O)-[#7]-1-[#6]-[#6]-[#6]-[#6@H]-1-[#6](-[#8])=O |r|
Show InChI InChI=1S/C23H39N9O10/c1-11(33)18(21(40)32-7-3-5-14(32)22(41)42)31-20(39)13(8-17(36)37)30-16(35)10-28-19(38)12(29-15(34)9-24)4-2-6-27-23(25)26/h11-14,18,33H,2-10,24H2,1H3,(H,28,38)(H,29,34)(H,30,35)(H,31,39)(H,36,37)(H,41,42)(H4,25,26,27)/t11-,12+,13+,14+,18+/m1/s1
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n/an/a 34n/an/an/an/an/an/a


TBA

Assay Description
Antagonist activity at alphaVbeta5 in human MCF7 cells assessed as reduction in cell adhesion to fibrinogen pre-incubated for 30 mins before fibrinog...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2154MPK
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))		BDBM50204824
PNG
((S)-4-benzylcarbamoyl-4-{[(R)-1-(3-guanidino-propi...)
Show SMILES [#7]\[#6](-[#7])=[#7]\[#6]-[#6]-[#6](=O)-[#7]-1-[#6]-[#6]-[#6]-[#6@@H]-1-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6](-[#8])=O)-[#6](=O)-[#7]-[#6]-c1ccccc1
Show InChI InChI=1S/C21H30N6O5/c22-21(23)24-11-10-17(28)27-12-4-7-16(27)20(32)26-15(8-9-18(29)30)19(31)25-13-14-5-2-1-3-6-14/h1-3,5-6,15-16H,4,7-13H2,(H,25,31)(H,26,32)(H,29,30)(H4,22,23,24)/t15-,16+/m0/s1
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n/an/a 35n/an/an/an/an/an/a



Universit£ degli Studi di Bologna

Curated by ChEMBL


Assay Description
Inhibition of integrin alpha-v-beta-3 receptor-mediated human SK-MEL-24 cell adhesion to fibronectin by fluorimetry

Bioorg Med Chem Lett 17: 2329-33 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.073
BindingDB Entry DOI: 10.7270/Q2NK3G8W
More data for this
Ligand-Target Pair
Integrin alpha-5/beta-1


(Homo sapiens (Human))		BDBM50550225
PNG
(CHEMBL4764510)
Show SMILES Cc1ccccc1NC(=O)N1C(CC(=O)NCCC(O)=O)CC1=O
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n/an/a 36n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of fibronectin binding to alpha5beta1 isolated from human K562 cells incubated for 1 hr by scintillation-proximity assay based competitive...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2154MPK
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))		BDBM50222359
PNG
(2-{[1-(4-aminobutyl)-4-methyl-2-oxo-6-phenyl-1,2,5...)
Show SMILES CCCN(C(=O)CC(O)=O)C1=C(C)CC(N(CCCCN)C1=O)c1ccccc1 |w:14.23,c:10|
Show InChI InChI=1S/C22H31N3O4/c1-3-12-25(19(26)15-20(27)28)21-16(2)14-18(17-9-5-4-6-10-17)24(22(21)29)13-8-7-11-23/h4-6,9-10,18H,3,7-8,11-15,23H2,1-2H3,(H,27,28)
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n/an/a 38n/an/an/an/an/an/a



Università di Bologna

Curated by ChEMBL


Assay Description
Inhibition of integrin alphavbeta3-mediated SK-MEL-24 cell adhesion to fibronectin

Bioorg Med Chem 15: 7380-90 (2007)


Article DOI: 10.1016/j.bmc.2007.07.049
BindingDB Entry DOI: 10.7270/Q2N0167H
More data for this
Ligand-Target Pair
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