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Compile Data Set for Download or QSAR

Marvin 2D Structure

Wt: 318.3
BDBM50055896
Wt: 346.4
BDBM50098965
Wt: 346.3
BDBM50107402
Purchase
Wt: 353.4
BDBM50127297
Wt: 353.4
BDBM50127298
Wt: 331.2
BDBM50145407
Wt: 340.3
BDBM50161782
Wt: 339.3
BDBM50161783
Wt: 339.3
BDBM50161784
Wt: 282.2
BDBM50374935
Purchase
Wt: 262.3
BDBM50439690
Wt: 319.3
BDBM50439686
Wt: 291.3
BDBM50439687
Wt: 302.4
BDBM50439688
Wt: 234.2
BDBM50439689
Displayed 1 to 15 (of 307 total )  |  Next  |  Last  >>

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 70 hits in this display   
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-IIb/beta-3


(Homo sapiens (Human))
BDBM50098965
PNG
(3-{2-[(Z)-4-Carbamimidoyl-benzoylimino]-3,4-dimeth...)
Show SMILES Cc1c(CCC(O)=O)s\c(=N/C(=O)c2ccc(cc2)C(N)=N)n1C
Show InChI InChI=1S/C16H18N4O3S/c1-9-12(7-8-13(21)22)24-16(20(9)2)19-15(23)11-5-3-10(4-6-11)14(17)18/h3-6H,7-8H2,1-2H3,(H3,17,18)(H,21,22)/b19-16-
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47n/an/an/an/an/an/an/an/a



Taisho Pharmaceutical Co. Ltd.

Curated by ChEMBL


Assay Description
Binding to [125I]- fibrinogen by washed platelet fibrinogen receptor


Bioorg Med Chem Lett 11: 1031-5 (2001)


Article DOI: 10.1016/s0960-894x(01)00123-8
BindingDB Entry DOI: 10.7270/Q29G5M2G
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50098965
PNG
(3-{2-[(Z)-4-Carbamimidoyl-benzoylimino]-3,4-dimeth...)
Show SMILES Cc1c(CCC(O)=O)s\c(=N/C(=O)c2ccc(cc2)C(N)=N)n1C
Show InChI InChI=1S/C16H18N4O3S/c1-9-12(7-8-13(21)22)24-16(20(9)2)19-15(23)11-5-3-10(4-6-11)14(17)18/h3-6H,7-8H2,1-2H3,(H3,17,18)(H,21,22)/b19-16-
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n/an/a 0.0900n/an/an/an/an/an/a



Taisho Pharmaceutical Co. Ltd.

Curated by ChEMBL


Assay Description
Affinity for purified activated GPIIb/IIIa fibrinogen receptor in ELISA


Bioorg Med Chem Lett 11: 1031-5 (2001)


Article DOI: 10.1016/s0960-894x(01)00123-8
BindingDB Entry DOI: 10.7270/Q29G5M2G
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50055896
PNG
(3-{2-[3-(4-Carbamimidoyl-phenyl)-4,5-dihydro-isoxa...)
Show SMILES NC(=N)c1ccc(cc1)C1=NOC(CC(=O)NCCC(O)=O)C1
Show InChI InChI=1S/C15H18N4O4/c16-15(17)10-3-1-9(2-4-10)12-7-11(23-19-12)8-13(20)18-6-5-14(21)22/h1-4,11H,5-8H2,(H3,16,17)(H,18,20)(H,21,22)
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n/an/a 1.10n/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Inhibition of fibrinogen (Fg) interaction with GPIIb/IIIa in gel filtered platelets


Bioorg Med Chem Lett 9: 123-6 (1999)


Article DOI: 10.1016/s0960-894x(98)00709-4
BindingDB Entry DOI: 10.7270/Q2P55MND
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50055896
PNG
(3-{2-[3-(4-Carbamimidoyl-phenyl)-4,5-dihydro-isoxa...)
Show SMILES NC(=N)c1ccc(cc1)C1=NOC(CC(=O)NCCC(O)=O)C1
Show InChI InChI=1S/C15H18N4O4/c16-15(17)10-3-1-9(2-4-10)12-7-11(23-19-12)8-13(20)18-6-5-14(21)22/h1-4,11H,5-8H2,(H3,16,17)(H,18,20)(H,21,22)
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n/an/a 1.10n/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibition of Fibrinogen Receptor integrin alphaIIb-beta3 in ELISA


J Med Chem 40: 50-60 (1997)


Article DOI: 10.1021/jm960626t
BindingDB Entry DOI: 10.7270/Q2HD7TRV
More data for this
Ligand-Target Pair
ITGAV/ITGB5


(Homo sapiens (Human))
BDBM50161784
PNG
(3-{5-[3-(Pyridin-2-ylamino)-propoxy]-indol-1-yl}-p...)
Show SMILES OC(=O)CCn1ccc2cc(OCCCNc3ccccn3)ccc12
Show InChI InChI=1S/C19H21N3O3/c23-19(24)8-12-22-11-7-15-14-16(5-6-17(15)22)25-13-3-10-21-18-4-1-2-9-20-18/h1-2,4-7,9,11,14H,3,8,10,12-13H2,(H,20,21)(H,23,24)
PDB
MMDB

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n/an/a 2.5n/an/an/an/an/an/a



Johnson and Johnson Pharmaceutical Research & Development

Curated by ChEMBL


Assay Description
In vitro inhibition of human alphaV-beta5 integrin binding in ELISA


J Med Chem 48: 926-34 (2005)


Article DOI: 10.1021/jm049725u
BindingDB Entry DOI: 10.7270/Q2W37VTG
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50055896
PNG
(3-{2-[3-(4-Carbamimidoyl-phenyl)-4,5-dihydro-isoxa...)
Show SMILES NC(=N)c1ccc(cc1)C1=NOC(CC(=O)NCCC(O)=O)C1
Show InChI InChI=1S/C15H18N4O4/c16-15(17)10-3-1-9(2-4-10)12-7-11(23-19-12)8-13(20)18-6-5-14(21)22/h1-4,11H,5-8H2,(H3,16,17)(H,18,20)(H,21,22)
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n/an/a 4n/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Inhibition of platelet aggregation in human platelet rich plasma (hPRP)


Bioorg Med Chem Lett 10: 449-52 (2000)


Article DOI: 10.1016/s0960-894x(00)00023-8
BindingDB Entry DOI: 10.7270/Q21Z43NV
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50055896
PNG
(3-{2-[3-(4-Carbamimidoyl-phenyl)-4,5-dihydro-isoxa...)
Show SMILES NC(=N)c1ccc(cc1)C1=NOC(CC(=O)NCCC(O)=O)C1
Show InChI InChI=1S/C15H18N4O4/c16-15(17)10-3-1-9(2-4-10)12-7-11(23-19-12)8-13(20)18-6-5-14(21)22/h1-4,11H,5-8H2,(H3,16,17)(H,18,20)(H,21,22)
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n/an/a 10n/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibition of [125I]fibrinogen binding to activated human platelets


J Med Chem 40: 50-60 (1997)


Article DOI: 10.1021/jm960626t
BindingDB Entry DOI: 10.7270/Q2HD7TRV
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50098965
PNG
(3-{2-[(Z)-4-Carbamimidoyl-benzoylimino]-3,4-dimeth...)
Show SMILES Cc1c(CCC(O)=O)s\c(=N/C(=O)c2ccc(cc2)C(N)=N)n1C
Show InChI InChI=1S/C16H18N4O3S/c1-9-12(7-8-13(21)22)24-16(20(9)2)19-15(23)11-5-3-10(4-6-11)14(17)18/h3-6H,7-8H2,1-2H3,(H3,17,18)(H,21,22)/b19-16-
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n/an/a 11n/an/an/an/an/an/a



Taisho Pharmaceutical Co. Ltd.

Curated by ChEMBL


Assay Description
Affinity for purified activated GPIIb/IIIa fibrinogen receptor in ELISA


Bioorg Med Chem Lett 11: 1031-5 (2001)


Article DOI: 10.1016/s0960-894x(01)00123-8
BindingDB Entry DOI: 10.7270/Q29G5M2G
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50098965
PNG
(3-{2-[(Z)-4-Carbamimidoyl-benzoylimino]-3,4-dimeth...)
Show SMILES Cc1c(CCC(O)=O)s\c(=N/C(=O)c2ccc(cc2)C(N)=N)n1C
Show InChI InChI=1S/C16H18N4O3S/c1-9-12(7-8-13(21)22)24-16(20(9)2)19-15(23)11-5-3-10(4-6-11)14(17)18/h3-6H,7-8H2,1-2H3,(H3,17,18)(H,21,22)/b19-16-
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n/an/a 17n/an/an/an/an/an/a



Taisho Pharmaceutical Co. Ltd.

Curated by ChEMBL


Assay Description
Affinity for purified activated GPIIb/IIIa fibrinogen receptor in ELISA


Bioorg Med Chem Lett 11: 1031-5 (2001)


Article DOI: 10.1016/s0960-894x(01)00123-8
BindingDB Entry DOI: 10.7270/Q29G5M2G
More data for this
Ligand-Target Pair
ITGA5/ITGB1


(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-IIb/beta-3


(Homo sapiens (Human))
BDBM50098965
PNG
(3-{2-[(Z)-4-Carbamimidoyl-benzoylimino]-3,4-dimeth...)
Show SMILES Cc1c(CCC(O)=O)s\c(=N/C(=O)c2ccc(cc2)C(N)=N)n1C
Show InChI InChI=1S/C16H18N4O3S/c1-9-12(7-8-13(21)22)24-16(20(9)2)19-15(23)11-5-3-10(4-6-11)14(17)18/h3-6H,7-8H2,1-2H3,(H3,17,18)(H,21,22)/b19-16-
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n/an/a 21n/an/an/an/an/an/a



Taisho Pharmaceutical Co. Ltd.

Curated by ChEMBL


Assay Description
In vitro inhibition of ADP (5 microM) induced platelet aggregation of mouse platelet rich plasma


Bioorg Med Chem Lett 11: 1031-5 (2001)


Article DOI: 10.1016/s0960-894x(01)00123-8
BindingDB Entry DOI: 10.7270/Q29G5M2G
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50098965
PNG
(3-{2-[(Z)-4-Carbamimidoyl-benzoylimino]-3,4-dimeth...)
Show SMILES Cc1c(CCC(O)=O)s\c(=N/C(=O)c2ccc(cc2)C(N)=N)n1C
Show InChI InChI=1S/C16H18N4O3S/c1-9-12(7-8-13(21)22)24-16(20(9)2)19-15(23)11-5-3-10(4-6-11)14(17)18/h3-6H,7-8H2,1-2H3,(H3,17,18)(H,21,22)/b19-16-
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n/an/a 36n/an/an/an/an/an/a



Taisho Pharmaceutical Co. Ltd.

Curated by ChEMBL


Assay Description
Binding to [125I]- fibrinogen by washed platelet fibrinogen receptor


Bioorg Med Chem Lett 11: 1031-5 (2001)


Article DOI: 10.1016/s0960-894x(01)00123-8
BindingDB Entry DOI: 10.7270/Q29G5M2G
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50161783
PNG
(3-{5-[2-(6-Methylamino-pyridin-2-yl)-ethoxy]-indol...)
Show SMILES CNc1cccc(CCOc2ccc3n(CCC(O)=O)ccc3c2)n1
Show InChI InChI=1S/C19H21N3O3/c1-20-18-4-2-3-15(21-18)9-12-25-16-5-6-17-14(13-16)7-10-22(17)11-8-19(23)24/h2-7,10,13H,8-9,11-12H2,1H3,(H,20,21)(H,23,24)
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n/an/a 36n/an/an/an/an/an/a



Johnson& Johnson, Pharmaceutical Research and Development, L.L.C.

Curated by ChEMBL


Assay Description
Inhibitory concentration against alphaV-beta3 integrin


Bioorg Med Chem Lett 15: 2679-84 (2005)


Article DOI: 10.1016/j.bmcl.2005.01.028
BindingDB Entry DOI: 10.7270/Q2N29Z40
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50098965
PNG
(3-{2-[(Z)-4-Carbamimidoyl-benzoylimino]-3,4-dimeth...)
Show SMILES Cc1c(CCC(O)=O)s\c(=N/C(=O)c2ccc(cc2)C(N)=N)n1C
Show InChI InChI=1S/C16H18N4O3S/c1-9-12(7-8-13(21)22)24-16(20(9)2)19-15(23)11-5-3-10(4-6-11)14(17)18/h3-6H,7-8H2,1-2H3,(H3,17,18)(H,21,22)/b19-16-
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n/an/a 37n/an/an/an/an/an/a



Taisho Pharmaceutical Co. Ltd.

Curated by ChEMBL


Assay Description
Binding to [125I]- fibrinogen by washed platelet fibrinogen receptor


Bioorg Med Chem Lett 11: 1031-5 (2001)


Article DOI: 10.1016/s0960-894x(01)00123-8
BindingDB Entry DOI: 10.7270/Q29G5M2G
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50161783
PNG
(3-{5-[2-(6-Methylamino-pyridin-2-yl)-ethoxy]-indol...)
Show SMILES CNc1cccc(CCOc2ccc3n(CCC(O)=O)ccc3c2)n1
Show InChI InChI=1S/C19H21N3O3/c1-20-18-4-2-3-15(21-18)9-12-25-16-5-6-17-14(13-16)7-10-22(17)11-8-19(23)24/h2-7,10,13H,8-9,11-12H2,1H3,(H,20,21)(H,23,24)
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n/an/a 49n/an/an/an/an/an/a



Johnson and Johnson Pharmaceutical Research & Development

Curated by ChEMBL


Assay Description
In vitro inhibition of human alphaV-beta3 integrin binding in ELISA


J Med Chem 48: 926-34 (2005)


Article DOI: 10.1021/jm049725u
BindingDB Entry DOI: 10.7270/Q2W37VTG
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50055896
PNG
(3-{2-[3-(4-Carbamimidoyl-phenyl)-4,5-dihydro-isoxa...)
Show SMILES NC(=N)c1ccc(cc1)C1=NOC(CC(=O)NCCC(O)=O)C1
Show InChI InChI=1S/C15H18N4O4/c16-15(17)10-3-1-9(2-4-10)12-7-11(23-19-12)8-13(20)18-6-5-14(21)22/h1-4,11H,5-8H2,(H3,16,17)(H,18,20)(H,21,22)
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n/an/a 60n/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Inhibition of platelet aggregation in human platelet rich plasma (hPRP)


Bioorg Med Chem Lett 10: 449-52 (2000)


Article DOI: 10.1016/s0960-894x(00)00023-8
BindingDB Entry DOI: 10.7270/Q21Z43NV
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50107402
PNG
((S)-2-[2-((S)-2-Amino-5-carbamimidoyl-pentanoylami...)
Show SMILES N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](CC(O)=O)C(O)=O
Show InChI InChI=1S/C12H22N6O6/c13-6(2-1-3-16-12(14)15)10(22)17-5-8(19)18-7(11(23)24)4-9(20)21/h6-7H,1-5,13H2,(H,17,22)(H,18,19)(H,20,21)(H,23,24)(H4,14,15,16)/t6-,7-/m0/s1
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n/an/a 76n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Biotinylated fibrinogen binding to alpha IIb beta3 integrin


Bioorg Med Chem Lett 6: 2601-2606 (1996)


Article DOI: 10.1016/0960-894X(96)00476-3
BindingDB Entry DOI: 10.7270/Q28C9W76
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50055896
PNG
(3-{2-[3-(4-Carbamimidoyl-phenyl)-4,5-dihydro-isoxa...)
Show SMILES NC(=N)c1ccc(cc1)C1=NOC(CC(=O)NCCC(O)=O)C1
Show InChI InChI=1S/C15H18N4O4/c16-15(17)10-3-1-9(2-4-10)12-7-11(23-19-12)8-13(20)18-6-5-14(21)22/h1-4,11H,5-8H2,(H3,16,17)(H,18,20)(H,21,22)
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n/an/a 112n/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Inhibition of GPIIb/IIIa binding in activated human platelets


Bioorg Med Chem Lett 10: 449-52 (2000)


Article DOI: 10.1016/s0960-894x(00)00023-8
BindingDB Entry DOI: 10.7270/Q21Z43NV
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50439687
PNG
(CHEMBL2418217)
Show SMILES C\C=C(\C(C)NCc1ccc(N)cc1)C(=O)NCC(O)=O
Show InChI InChI=1S/C15H21N3O3/c1-3-13(15(21)18-9-14(19)20)10(2)17-8-11-4-6-12(16)7-5-11/h3-7,10,17H,8-9,16H2,1-2H3,(H,18,21)(H,19,20)/b13-3-
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n/an/a 120n/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-IIb/beta-3


(Homo sapiens (Human))
BDBM50055896
PNG
(3-{2-[3-(4-Carbamimidoyl-phenyl)-4,5-dihydro-isoxa...)
Show SMILES NC(=N)c1ccc(cc1)C1=NOC(CC(=O)NCCC(O)=O)C1
Show InChI InChI=1S/C15H18N4O4/c16-15(17)10-3-1-9(2-4-10)12-7-11(23-19-12)8-13(20)18-6-5-14(21)22/h1-4,11H,5-8H2,(H3,16,17)(H,18,20)(H,21,22)
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n/an/a 140n/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Affinity for purified human platelet glycoprotein alpha IIb beta3 integrin receptor in ELISA


Bioorg Med Chem Lett 9: 123-6 (1999)


Article DOI: 10.1016/s0960-894x(98)00709-4
BindingDB Entry DOI: 10.7270/Q2P55MND
More data for this
Ligand-Target Pair
ITGAV/ITGB5


(Homo sapiens (Human))
BDBM50161783
PNG
(3-{5-[2-(6-Methylamino-pyridin-2-yl)-ethoxy]-indol...)
Show SMILES CNc1cccc(CCOc2ccc3n(CCC(O)=O)ccc3c2)n1
Show InChI InChI=1S/C19H21N3O3/c1-20-18-4-2-3-15(21-18)9-12-25-16-5-6-17-14(13-16)7-10-22(17)11-8-19(23)24/h2-7,10,13H,8-9,11-12H2,1H3,(H,20,21)(H,23,24)
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n/an/a 210n/an/an/an/an/an/a



Johnson and Johnson Pharmaceutical Research & Development

Curated by ChEMBL


Assay Description
In vitro inhibition of human alphaV-beta5 integrin binding in ELISA


J Med Chem 48: 926-34 (2005)


Article DOI: 10.1021/jm049725u
BindingDB Entry DOI: 10.7270/Q2W37VTG
More data for this
Ligand-Target Pair
ITGA5/ITGB1


(Homo sapiens (Human))
BDBM50439686
PNG
(CHEMBL2418218)
Show SMILES C\C=C(\C(NCc1ccc(N)cc1)C(C)C)C(=O)NCC(O)=O
Show InChI InChI=1S/C17H25N3O3/c1-4-14(17(23)20-10-15(21)22)16(11(2)3)19-9-12-5-7-13(18)8-6-12/h4-8,11,16,19H,9-10,18H2,1-3H3,(H,20,23)(H,21,22)/b14-4-
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n/an/a 220n/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-IIb/beta-3


(Homo sapiens (Human))
BDBM50055896
PNG
(3-{2-[3-(4-Carbamimidoyl-phenyl)-4,5-dihydro-isoxa...)
Show SMILES NC(=N)c1ccc(cc1)C1=NOC(CC(=O)NCCC(O)=O)C1
Show InChI InChI=1S/C15H18N4O4/c16-15(17)10-3-1-9(2-4-10)12-7-11(23-19-12)8-13(20)18-6-5-14(21)22/h1-4,11H,5-8H2,(H3,16,17)(H,18,20)(H,21,22)
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n/an/a 240n/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
In vitro inhibition of ADP-induced platelet aggregation in human platelet rich plasma (hPRP)


J Med Chem 40: 2064-84 (1997)


Article DOI: 10.1021/jm960799i
BindingDB Entry DOI: 10.7270/Q2DB82HC
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50055896
PNG
(3-{2-[3-(4-Carbamimidoyl-phenyl)-4,5-dihydro-isoxa...)
Show SMILES NC(=N)c1ccc(cc1)C1=NOC(CC(=O)NCCC(O)=O)C1
Show InChI InChI=1S/C15H18N4O4/c16-15(17)10-3-1-9(2-4-10)12-7-11(23-19-12)8-13(20)18-6-5-14(21)22/h1-4,11H,5-8H2,(H3,16,17)(H,18,20)(H,21,22)
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n/an/a 240n/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Inhibition of platelet aggregation in citrated human platelet rich plasma (PRP)


Bioorg Med Chem Lett 9: 123-6 (1999)


Article DOI: 10.1016/s0960-894x(98)00709-4
BindingDB Entry DOI: 10.7270/Q2P55MND
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50055896
PNG
(3-{2-[3-(4-Carbamimidoyl-phenyl)-4,5-dihydro-isoxa...)
Show SMILES NC(=N)c1ccc(cc1)C1=NOC(CC(=O)NCCC(O)=O)C1
Show InChI InChI=1S/C15H18N4O4/c16-15(17)10-3-1-9(2-4-10)12-7-11(23-19-12)8-13(20)18-6-5-14(21)22/h1-4,11H,5-8H2,(H3,16,17)(H,18,20)(H,21,22)
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n/an/a 240n/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibition of human platelet aggregation induced by ADP


J Med Chem 40: 50-60 (1997)


Article DOI: 10.1021/jm960626t
BindingDB Entry DOI: 10.7270/Q2HD7TRV
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50055896
PNG
(3-{2-[3-(4-Carbamimidoyl-phenyl)-4,5-dihydro-isoxa...)
Show SMILES NC(=N)c1ccc(cc1)C1=NOC(CC(=O)NCCC(O)=O)C1
Show InChI InChI=1S/C15H18N4O4/c16-15(17)10-3-1-9(2-4-10)12-7-11(23-19-12)8-13(20)18-6-5-14(21)22/h1-4,11H,5-8H2,(H3,16,17)(H,18,20)(H,21,22)
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n/an/a 240n/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Inhibition of Platelet glycoprotein IIb/Platelet glycoprotein IIIa binding in unactivated human platelets


Bioorg Med Chem Lett 10: 449-52 (2000)


Article DOI: 10.1016/s0960-894x(00)00023-8
BindingDB Entry DOI: 10.7270/Q21Z43NV
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50161782
PNG
(3-{6-[2-(6-Methylamino-pyridin-2-yl)-ethoxy]-benzo...)
Show SMILES CNc1cccc(CCOc2ccc3c(CCC(O)=O)coc3c2)n1
Show InChI InChI=1S/C19H20N2O4/c1-20-18-4-2-3-14(21-18)9-10-24-15-6-7-16-13(5-8-19(22)23)12-25-17(16)11-15/h2-4,6-7,11-12H,5,8-10H2,1H3,(H,20,21)(H,22,23)
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n/an/a 330n/an/an/an/an/an/a



Johnson and Johnson Pharmaceutical Research & Development

Curated by ChEMBL


Assay Description
In vitro inhibition of human alphaV-beta3 integrin binding in ELISA


J Med Chem 48: 926-34 (2005)


Article DOI: 10.1021/jm049725u
BindingDB Entry DOI: 10.7270/Q2W37VTG
More data for this
Ligand-Target Pair
ITGAV/ITGB5


(Homo sapiens (Human))
BDBM50161782
PNG
(3-{6-[2-(6-Methylamino-pyridin-2-yl)-ethoxy]-benzo...)
Show SMILES CNc1cccc(CCOc2ccc3c(CCC(O)=O)coc3c2)n1
Show InChI InChI=1S/C19H20N2O4/c1-20-18-4-2-3-14(21-18)9-10-24-15-6-7-16-13(5-8-19(22)23)12-25-17(16)11-15/h2-4,6-7,11-12H,5,8-10H2,1H3,(H,20,21)(H,22,23)
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n/an/a 420n/an/an/an/an/an/a



Johnson and Johnson Pharmaceutical Research & Development

Curated by ChEMBL


Assay Description
In vitro inhibition of human alphaV-beta5 integrin binding in ELISA


J Med Chem 48: 926-34 (2005)


Article DOI: 10.1021/jm049725u
BindingDB Entry DOI: 10.7270/Q2W37VTG
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50161784
PNG
(3-{5-[3-(Pyridin-2-ylamino)-propoxy]-indol-1-yl}-p...)
Show SMILES OC(=O)CCn1ccc2cc(OCCCNc3ccccn3)ccc12
Show InChI InChI=1S/C19H21N3O3/c23-19(24)8-12-22-11-7-15-14-16(5-6-17(15)22)25-13-3-10-21-18-4-1-2-9-20-18/h1-2,4-7,9,11,14H,3,8,10,12-13H2,(H,20,21)(H,23,24)
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n/an/a 470n/an/an/an/an/an/a



Johnson and Johnson Pharmaceutical Research & Development

Curated by ChEMBL


Assay Description
In vitro inhibition of human alphaV-beta3 integrin binding in ELISA


J Med Chem 48: 926-34 (2005)


Article DOI: 10.1021/jm049725u
BindingDB Entry DOI: 10.7270/Q2W37VTG
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50161784
PNG
(3-{5-[3-(Pyridin-2-ylamino)-propoxy]-indol-1-yl}-p...)
Show SMILES OC(=O)CCn1ccc2cc(OCCCNc3ccccn3)ccc12
Show InChI InChI=1S/C19H21N3O3/c23-19(24)8-12-22-11-7-15-14-16(5-6-17(15)22)25-13-3-10-21-18-4-1-2-9-20-18/h1-2,4-7,9,11,14H,3,8,10,12-13H2,(H,20,21)(H,23,24)
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n/an/a 470n/an/an/an/an/an/a



Johnson& Johnson, Pharmaceutical Research and Development, L.L.C.

Curated by ChEMBL


Assay Description
Inhibitory concentration against alphaV-beta3 integrin


Bioorg Med Chem Lett 15: 2679-84 (2005)


Article DOI: 10.1016/j.bmcl.2005.01.028
BindingDB Entry DOI: 10.7270/Q2N29Z40
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50055896
PNG
(3-{2-[3-(4-Carbamimidoyl-phenyl)-4,5-dihydro-isoxa...)
Show SMILES NC(=N)c1ccc(cc1)C1=NOC(CC(=O)NCCC(O)=O)C1
Show InChI InChI=1S/C15H18N4O4/c16-15(17)10-3-1-9(2-4-10)12-7-11(23-19-12)8-13(20)18-6-5-14(21)22/h1-4,11H,5-8H2,(H3,16,17)(H,18,20)(H,21,22)
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n/an/a 560n/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Inhbition of platelet aggregation in heparin treated human platelet rich plasma (PRP)


Bioorg Med Chem Lett 9: 123-6 (1999)


Article DOI: 10.1016/s0960-894x(98)00709-4
BindingDB Entry DOI: 10.7270/Q2P55MND
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50439688
PNG
(CHEMBL2418216)
Show SMILES C\C=C(\C(NCc1ccc(N)cc1)C1CCCCC1)C(O)=O
Show InChI InChI=1S/C18H26N2O2/c1-2-16(18(21)22)17(14-6-4-3-5-7-14)20-12-13-8-10-15(19)11-9-13/h2,8-11,14,17,20H,3-7,12,19H2,1H3,(H,21,22)/b16-2-
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n/an/a 830n/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 α4β7


(Homo sapiens (Human))
BDBM50374935
PNG
(CHEMBL271052)
Show SMILES O=C1NC(=O)\C(=C\c2ccco2)C(=O)N1c1ccccc1
Show InChI InChI=1S/C15H10N2O4/c18-13-12(9-11-7-4-8-21-11)14(19)17(15(20)16-13)10-5-2-1-3-6-10/h1-9H,(H,16,18,20)/b12-9-
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n/an/a 1.30E+3n/an/an/an/an/an/a



Millennium Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human integrin alpha-4-beta-7-MAdCAM interaction in human RPMI 8866 cells by whole-cell adhesion assay


Bioorg Med Chem Lett 18: 2509-12 (2008)


Article DOI: 10.1016/j.bmcl.2007.07.068
BindingDB Entry DOI: 10.7270/Q2N58N8Q
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50107402
PNG
((S)-2-[2-((S)-2-Amino-5-carbamimidoyl-pentanoylami...)
Show SMILES N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](CC(O)=O)C(O)=O
Show InChI InChI=1S/C12H22N6O6/c13-6(2-1-3-16-12(14)15)10(22)17-5-8(19)18-7(11(23)24)4-9(20)21/h6-7H,1-5,13H2,(H,17,22)(H,18,19)(H,20,21)(H,23,24)(H4,14,15,16)/t6-,7-/m0/s1
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n/an/a 1.40E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Biotinylated fibrinogen binding to alpha IIb beta3 integrin


Bioorg Med Chem Lett 6: 2601-2606 (1996)


Article DOI: 10.1016/0960-894X(96)00476-3
BindingDB Entry DOI: 10.7270/Q28C9W76
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50439690
PNG
(CHEMBL2418215)
Show SMILES C\C=C(\C(NCc1ccc(N)cc1)C(C)C)C(O)=O
Show InChI InChI=1S/C15H22N2O2/c1-4-13(15(18)19)14(10(2)3)17-9-11-5-7-12(16)8-6-11/h4-8,10,14,17H,9,16H2,1-3H3,(H,18,19)/b13-4-
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n/an/a 1.49E+3n/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
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50439686
PNG
(CHEMBL2418218)
Show SMILES C\C=C(\C(NCc1ccc(N)cc1)C(C)C)C(=O)NCC(O)=O
Show InChI InChI=1S/C17H25N3O3/c1-4-14(17(23)20-10-15(21)22)16(11(2)3)19-9-12-5-7-13(18)8-6-12/h4-8,11,16,19H,9-10,18H2,1-3H3,(H,20,23)(H,21,22)/b14-4-
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n/an/a 2.00E+3n/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
ITGA5/ITGB1


(Homo sapiens (Human))
BDBM50439688
PNG
(CHEMBL2418216)
Show SMILES C\C=C(\C(NCc1ccc(N)cc1)C1CCCCC1)C(O)=O
Show InChI InChI=1S/C18H26N2O2/c1-2-16(18(21)22)17(14-6-4-3-5-7-14)20-12-13-8-10-15(19)11-9-13/h2,8-11,14,17,20H,3-7,12,19H2,1H3,(H,21,22)/b16-2-
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n/an/a 2.10E+3n/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-IIb/beta-3


(Homo sapiens (Human))
BDBM50107402
PNG
((S)-2-[2-((S)-2-Amino-5-carbamimidoyl-pentanoylami...)
Show SMILES N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](CC(O)=O)C(O)=O
Show InChI InChI=1S/C12H22N6O6/c13-6(2-1-3-16-12(14)15)10(22)17-5-8(19)18-7(11(23)24)4-9(20)21/h6-7H,1-5,13H2,(H,17,22)(H,18,19)(H,20,21)(H,23,24)(H4,14,15,16)/t6-,7-/m0/s1
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n/an/a 4.00E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Biotinylated fibrinogen binding to alpha IIb beta3 integrin


Bioorg Med Chem Lett 6: 2601-2606 (1996)


Article DOI: 10.1016/0960-894X(96)00476-3
BindingDB Entry DOI: 10.7270/Q28C9W76
More data for this
Ligand-Target Pair
ITGA5/ITGB1


(Homo sapiens (Human))
BDBM50145407
PNG
(CHEMBL84417 | acetic 2-(4-fluoro-3-nitrobenzoyl)be...)
Show SMILES CC(=O)OC(=O)c1ccccc1C(=O)c1ccc(F)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C16H10FNO6/c1-9(19)24-16(21)12-5-3-2-4-11(12)15(20)10-6-7-13(17)14(8-10)18(22)23/h2-8H,1H3
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n/an/a 7.00E+3n/an/an/an/an/an/a



RIKEN Discovery Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human HeLa cell adhesion to fibronectin


Bioorg Med Chem Lett 14: 2505-9 (2004)


Article DOI: 10.1016/j.bmcl.2004.03.009
BindingDB Entry DOI: 10.7270/Q2HD7V3R
More data for this
Ligand-Target Pair
ITGA5/ITGB1


(Homo sapiens (Human))
BDBM50145407
PNG
(CHEMBL84417 | acetic 2-(4-fluoro-3-nitrobenzoyl)be...)
Show SMILES CC(=O)OC(=O)c1ccccc1C(=O)c1ccc(F)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C16H10FNO6/c1-9(19)24-16(21)12-5-3-2-4-11(12)15(20)10-6-7-13(17)14(8-10)18(22)23/h2-8H,1H3
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n/an/a 8.00E+3n/an/an/an/an/an/a



RIKEN Discovery Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human A431 cell adhesion to fibronectin


Bioorg Med Chem Lett 14: 2505-9 (2004)


Article DOI: 10.1016/j.bmcl.2004.03.009
BindingDB Entry DOI: 10.7270/Q2HD7V3R
More data for this
Ligand-Target Pair
ITGA5/ITGB1


(Homo sapiens (Human))
BDBM50439687
PNG
(CHEMBL2418217)
Show SMILES C\C=C(\C(C)NCc1ccc(N)cc1)C(=O)NCC(O)=O
Show InChI InChI=1S/C15H21N3O3/c1-3-13(15(21)18-9-14(19)20)10(2)17-8-11-4-6-12(16)7-5-11/h3-7,10,17H,8-9,16H2,1-2H3,(H,18,21)(H,19,20)/b13-3-
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n/an/a 9.80E+3n/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
ITGA5/ITGB1


(Homo sapiens (Human))
BDBM50439690
PNG
(CHEMBL2418215)
Show SMILES C\C=C(\C(NCc1ccc(N)cc1)C(C)C)C(O)=O
Show InChI InChI=1S/C15H22N2O2/c1-4-13(15(18)19)14(10(2)3)17-9-11-5-7-12(16)8-6-11/h4-8,10,14,17H,9,16H2,1-3H3,(H,18,19)/b13-4-
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n/an/a 9.80E+3n/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-IIb/beta-3


(Homo sapiens (Human))
BDBM50107402
PNG
((S)-2-[2-((S)-2-Amino-5-carbamimidoyl-pentanoylami...)
Show SMILES N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](CC(O)=O)C(O)=O
Show InChI InChI=1S/C12H22N6O6/c13-6(2-1-3-16-12(14)15)10(22)17-5-8(19)18-7(11(23)24)4-9(20)21/h6-7H,1-5,13H2,(H,17,22)(H,18,19)(H,20,21)(H,23,24)(H4,14,15,16)/t6-,7-/m0/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of a non-peptide radioligand from human recombinant alphaV-beta3 integrin


Bioorg Med Chem Lett 12: 25-9 (2001)


Article DOI: 10.1016/s0960-894x(01)00687-4
BindingDB Entry DOI: 10.7270/Q289171X
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50107402
PNG
((S)-2-[2-((S)-2-Amino-5-carbamimidoyl-pentanoylami...)
Show SMILES N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](CC(O)=O)C(O)=O
Show InChI InChI=1S/C12H22N6O6/c13-6(2-1-3-16-12(14)15)10(22)17-5-8(19)18-7(11(23)24)4-9(20)21/h6-7H,1-5,13H2,(H,17,22)(H,18,19)(H,20,21)(H,23,24)(H4,14,15,16)/t6-,7-/m0/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of a non-peptide radioligand from human recombinant alphaV-beta3 integrin


Bioorg Med Chem Lett 12: 25-9 (2001)


Article DOI: 10.1016/s0960-894x(01)00687-4
BindingDB Entry DOI: 10.7270/Q289171X
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50107402
PNG
((S)-2-[2-((S)-2-Amino-5-carbamimidoyl-pentanoylami...)
Show SMILES N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](CC(O)=O)C(O)=O
Show InChI InChI=1S/C12H22N6O6/c13-6(2-1-3-16-12(14)15)10(22)17-5-8(19)18-7(11(23)24)4-9(20)21/h6-7H,1-5,13H2,(H,17,22)(H,18,19)(H,20,21)(H,23,24)(H4,14,15,16)/t6-,7-/m0/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human alphaIIb-beta3 integrin in platelet aggregation assay


J Med Chem 46: 5316-25 (2003)


Article DOI: 10.1021/jm030146j
BindingDB Entry DOI: 10.7270/Q23R0S9P
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50107402
PNG
((S)-2-[2-((S)-2-Amino-5-carbamimidoyl-pentanoylami...)
Show SMILES N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](CC(O)=O)C(O)=O
Show InChI InChI=1S/C12H22N6O6/c13-6(2-1-3-16-12(14)15)10(22)17-5-8(19)18-7(11(23)24)4-9(20)21/h6-7H,1-5,13H2,(H,17,22)(H,18,19)(H,20,21)(H,23,24)(H4,14,15,16)/t6-,7-/m0/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of binding to human Vitronectin receptor (integrin alphaV-beta3)


J Med Chem 46: 5316-25 (2003)


Article DOI: 10.1021/jm030146j
BindingDB Entry DOI: 10.7270/Q23R0S9P
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50107402
PNG
((S)-2-[2-((S)-2-Amino-5-carbamimidoyl-pentanoylami...)
Show SMILES N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](CC(O)=O)C(O)=O
Show InChI InChI=1S/C12H22N6O6/c13-6(2-1-3-16-12(14)15)10(22)17-5-8(19)18-7(11(23)24)4-9(20)21/h6-7H,1-5,13H2,(H,17,22)(H,18,19)(H,20,21)(H,23,24)(H4,14,15,16)/t6-,7-/m0/s1
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n/an/a 1.20E+4n/an/an/an/an/an/a



Philipps-Universit£t Marburg

Curated by ChEMBL


Assay Description
Inhibition of vitronectin binding to human alphaVbeta3 integrin after 2 hrs by ELISA


J Med Chem 57: 5829-34 (2014)


Article DOI: 10.1021/jm5004478
BindingDB Entry DOI: 10.7270/Q29W0H3X
More data for this
Ligand-Target Pair
ITGA5/ITGB1


(Homo sapiens (Human))
BDBM50161783
PNG
(3-{5-[2-(6-Methylamino-pyridin-2-yl)-ethoxy]-indol...)
Show SMILES CNc1cccc(CCOc2ccc3n(CCC(O)=O)ccc3c2)n1
Show InChI InChI=1S/C19H21N3O3/c1-20-18-4-2-3-15(21-18)9-12-25-16-5-6-17-14(13-16)7-10-22(17)11-8-19(23)24/h2-7,10,13H,8-9,11-12H2,1H3,(H,20,21)(H,23,24)
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n/an/a 1.50E+4n/an/an/an/an/an/a



Johnson and Johnson Pharmaceutical Research & Development

Curated by ChEMBL


Assay Description
In vitro inhibition of human alpha5-beta1 integrin binding in ELISA


J Med Chem 48: 926-34 (2005)


Article DOI: 10.1021/jm049725u
BindingDB Entry DOI: 10.7270/Q2W37VTG
More data for this
Ligand-Target Pair
ITGA5/ITGB1


(Homo sapiens (Human))
BDBM50145407
PNG
(CHEMBL84417 | acetic 2-(4-fluoro-3-nitrobenzoyl)be...)
Show SMILES CC(=O)OC(=O)c1ccccc1C(=O)c1ccc(F)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C16H10FNO6/c1-9(19)24-16(21)12-5-3-2-4-11(12)15(20)10-6-7-13(17)14(8-10)18(22)23/h2-8H,1H3
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n/an/a 1.60E+4n/an/an/an/an/an/a



RIKEN Discovery Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human HT-1080 cell adhesion to fibronectin


Bioorg Med Chem Lett 14: 2505-9 (2004)


Article DOI: 10.1016/j.bmcl.2004.03.009
BindingDB Entry DOI: 10.7270/Q2HD7V3R
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50161783
PNG
(3-{5-[2-(6-Methylamino-pyridin-2-yl)-ethoxy]-indol...)
Show SMILES CNc1cccc(CCOc2ccc3n(CCC(O)=O)ccc3c2)n1
Show InChI InChI=1S/C19H21N3O3/c1-20-18-4-2-3-15(21-18)9-12-25-16-5-6-17-14(13-16)7-10-22(17)11-8-19(23)24/h2-7,10,13H,8-9,11-12H2,1H3,(H,20,21)(H,23,24)
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Johnson and Johnson Pharmaceutical Research & Development

Curated by ChEMBL


Assay Description
In vitro inhibition of human alphaIIb betaIIIa integrin binding in ELISA


J Med Chem 48: 926-34 (2005)


Article DOI: 10.1021/jm049725u
BindingDB Entry DOI: 10.7270/Q2W37VTG
More data for this
Ligand-Target Pair
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