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Compile Data Set for Download or QSAR

Found 1248 hits with Last Name = 'miller' and Initial = 'wh'   
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
RAC-alpha serine/threonine-protein kinase AKT1


(Homo sapiens (Human))
BDBM50316184
PNG
(4-(2-(4-amino-1,2,5-oxadiazol-3-yl)-6-((S)-3-amino...)
Show SMILES CCn1c(nc2c(nc(O[C@@H](CCN)c3ccccc3)cc12)C#CC(C)(C)O)-c1nonc1N |r|
Show InChI InChI=1S/C24H27N7O3/c1-4-31-17-14-19(33-18(11-13-25)15-8-6-5-7-9-15)27-16(10-12-24(2,3)32)20(17)28-23(31)21-22(26)30-34-29-21/h5-9,14,18,32H,4,11,13,25H2,1-3H3,(H2,26,30)/t18-/m0/s1
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0.200n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of AKT


Bioorg Med Chem Lett 19: 1508-11 (2009)


Article DOI: 10.1016/j.bmcl.2009.01.002
BindingDB Entry DOI: 10.7270/Q2XK8FP7
More data for this
Ligand-Target Pair
RAC-alpha serine/threonine-protein kinase AKT1


(Homo sapiens (Human))
BDBM50316183
PNG
(4-(2-(4-amino-1,2,5-oxadiazol-3-yl)-6-((R)-2-amino...)
Show SMILES CCn1c(nc2c(nc(OC[C@H](N)Cc3ccccc3)cc12)C#CC(C)(C)O)-c1nonc1N |r|
Show InChI InChI=1S/C24H27N7O3/c1-4-31-18-13-19(33-14-16(25)12-15-8-6-5-7-9-15)27-17(10-11-24(2,3)32)20(18)28-23(31)21-22(26)30-34-29-21/h5-9,13,16,32H,4,12,14,25H2,1-3H3,(H2,26,30)/t16-/m1/s1
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0.200n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of AKT


Bioorg Med Chem Lett 19: 1508-11 (2009)


Article DOI: 10.1016/j.bmcl.2009.01.002
BindingDB Entry DOI: 10.7270/Q2XK8FP7
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
RAC-alpha serine/threonine-protein kinase AKT1


(Homo sapiens (Human))
BDBM50316192
PNG
(4-(2-(4-amino-1,2,5-oxadiazol-3-yl)-6-((R)-2-amino...)
Show SMILES CCn1c(nc2c(nc(O[C@@H](CN)c3ccccc3)cc12)C#CC(C)(C)O)-c1nonc1N |r|
Show InChI InChI=1S/C23H25N7O3/c1-4-30-16-12-18(32-17(13-24)14-8-6-5-7-9-14)26-15(10-11-23(2,3)31)19(16)27-22(30)20-21(25)29-33-28-20/h5-9,12,17,31H,4,13,24H2,1-3H3,(H2,25,29)/t17-/m0/s1
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0.400n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of AKT


Bioorg Med Chem Lett 19: 1508-11 (2009)


Article DOI: 10.1016/j.bmcl.2009.01.002
BindingDB Entry DOI: 10.7270/Q2XK8FP7
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50083761
PNG
(CHEMBL87429 | [3-Oxo-8-[3-(pyridin-2-ylamino)-prop...)
Show SMILES OC(=O)C[C@@H]1Cc2ccc(OCCCNc3ccccn3)cc2CN(CC(F)(F)F)C1=O
Show InChI InChI=1S/C22H24F3N3O4/c23-22(24,25)14-28-13-17-11-18(32-9-3-8-27-19-4-1-2-7-26-19)6-5-15(17)10-16(21(28)31)12-20(29)30/h1-2,4-7,11,16H,3,8-10,12-14H2,(H,26,27)(H,29,30)/t16-/m0/s1
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0.900n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity for Vitronectin receptor (alpha V beta 3)


J Med Chem 43: 22-6 (2000)


BindingDB Entry DOI: 10.7270/Q290230D
More data for this
Ligand-Target Pair
RAC-alpha serine/threonine-protein kinase AKT1


(Homo sapiens (Human))
BDBM25013
PNG
(4-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-[(3S...)
Show SMILES CCn1c(nc2c(ncc(OC[C@H]3CCCNC3)c12)C#CC(C)(C)O)-c1nonc1N |r|
Show InChI InChI=1S/C21H27N7O3/c1-4-28-18-15(30-12-13-6-5-9-23-10-13)11-24-14(7-8-21(2,3)29)16(18)25-20(28)17-19(22)27-31-26-17/h11,13,23,29H,4-6,9-10,12H2,1-3H3,(H2,22,27)/t13-/m0/s1
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1n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of AKT


Bioorg Med Chem Lett 19: 1508-11 (2009)


Article DOI: 10.1016/j.bmcl.2009.01.002
BindingDB Entry DOI: 10.7270/Q2XK8FP7
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50288109
PNG
(CHEMBL82123 | {2-Benzyl-7-[methyl-(2-piperidin-4-y...)
Show SMILES CN(CCC1CCNCC1)C(=O)c1ccc2CN(Cc3ccccc3)C(=O)C(CC(O)=O)Cc2c1
Show InChI InChI=1S/C28H35N3O4/c1-30(14-11-20-9-12-29-13-10-20)27(34)22-7-8-23-19-31(18-21-5-3-2-4-6-21)28(35)25(17-26(32)33)16-24(23)15-22/h2-8,15,20,25,29H,9-14,16-19H2,1H3,(H,32,33)
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1n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro binding affinity against human alpha IIb beta3 integrin


Bioorg Med Chem Lett 6: 2481-2486 (1996)


Article DOI: 10.1016/0960-894X(96)00432-5
BindingDB Entry DOI: 10.7270/Q25M65Q4
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase AKT2


(Homo sapiens (Human))
BDBM50316184
PNG
(4-(2-(4-amino-1,2,5-oxadiazol-3-yl)-6-((S)-3-amino...)
Show SMILES CCn1c(nc2c(nc(O[C@@H](CCN)c3ccccc3)cc12)C#CC(C)(C)O)-c1nonc1N |r|
Show InChI InChI=1S/C24H27N7O3/c1-4-31-17-14-19(33-18(11-13-25)15-8-6-5-7-9-15)27-16(10-12-24(2,3)32)20(17)28-23(31)21-22(26)30-34-29-21/h5-9,14,18,32H,4,11,13,25H2,1-3H3,(H2,26,30)/t18-/m0/s1
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1n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of AKT2


Bioorg Med Chem Lett 19: 1508-11 (2009)


Article DOI: 10.1016/j.bmcl.2009.01.002
BindingDB Entry DOI: 10.7270/Q2XK8FP7
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50083763
PNG
(CHEMBL86992 | [(S)-8-[2-(6-Methylamino-pyridin-2-y...)
Show SMILES CNc1cccc(CCOc2ccc3C[C@@H](CC(O)=O)C(=O)N(CC(F)(F)F)Cc3c2)n1
Show InChI InChI=1S/C22H24F3N3O4/c1-26-19-4-2-3-17(27-19)7-8-32-18-6-5-14-9-15(11-20(29)30)21(31)28(12-16(14)10-18)13-22(23,24)25/h2-6,10,15H,7-9,11-13H2,1H3,(H,26,27)(H,29,30)/t15-/m0/s1
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1.20n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity for Vitronectin receptor (alpha V beta 3)


J Med Chem 43: 22-6 (2000)


BindingDB Entry DOI: 10.7270/Q290230D
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50083764
PNG
(CHEMBL421533 | [3-Oxo-8-[3-(pyridin-2-ylamino)-pro...)
Show SMILES OC(=O)CC1Cc2ccc(OCCCNc3ccccn3)cc2CN(CC(F)(F)F)C1=O
Show InChI InChI=1S/C22H24F3N3O4/c23-22(24,25)14-28-13-17-11-18(32-9-3-8-27-19-4-1-2-7-26-19)6-5-15(17)10-16(21(28)31)12-20(29)30/h1-2,4-7,11,16H,3,8-10,12-14H2,(H,26,27)(H,29,30)
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1.30n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity for Vitronectin receptor (alpha V beta 3)


J Med Chem 43: 22-6 (2000)


BindingDB Entry DOI: 10.7270/Q290230D
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50288120
PNG
(CHEMBL313768 | {2-Cyclohexyl-7-[methyl-(2-piperidi...)
Show SMILES CN(CCC1CCNCC1)C(=O)c1ccc2CN(C3CCCCC3)C(=O)C(CC(O)=O)Cc2c1
Show InChI InChI=1S/C27H39N3O4/c1-29(14-11-19-9-12-28-13-10-19)26(33)20-7-8-21-18-30(24-5-3-2-4-6-24)27(34)23(17-25(31)32)16-22(21)15-20/h7-8,15,19,23-24,28H,2-6,9-14,16-18H2,1H3,(H,31,32)
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1.30n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro binding affinity against human alpha IIb beta3 integrin


Bioorg Med Chem Lett 6: 2481-2486 (1996)


Article DOI: 10.1016/0960-894X(96)00432-5
BindingDB Entry DOI: 10.7270/Q25M65Q4
More data for this
Ligand-Target Pair
ITGAV/ITGB5


(Homo sapiens (Human))
BDBM50078714
PNG
(CHEMBL288493 | SB-265123 | {(S)-3-[3-(Pyridin-2-yl...)
Show SMILES OC(=O)C[C@@H]1Cc2ccc(OCCCNc3ccccn3)cc2Cc2ccccc12
Show InChI InChI=1S/C25H26N2O3/c28-25(29)17-21-14-18-9-10-22(16-20(18)15-19-6-1-2-7-23(19)21)30-13-5-12-27-24-8-3-4-11-26-24/h1-4,6-11,16,21H,5,12-15,17H2,(H,26,27)(H,28,29)/t21-/m0/s1
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1.30n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity for non-peptide Vitronectin receptor (alpha V beta 3)


Bioorg Med Chem Lett 9: 1807-12 (1999)


BindingDB Entry DOI: 10.7270/Q2Q23ZFC
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50078697
PNG
(CHEMBL54138 | {(S)-7-[2-(1H-Imidazol-2-ylamino)-et...)
Show SMILES CN1Cc2cc(ccc2N[C@@H](CC(O)=O)C1=O)C(=O)NCCNc1ncc[nH]1
Show InChI InChI=1S/C18H22N6O4/c1-24-10-12-8-11(16(27)19-4-5-20-18-21-6-7-22-18)2-3-13(12)23-14(17(24)28)9-15(25)26/h2-3,6-8,14,23H,4-5,9-10H2,1H3,(H,19,27)(H,25,26)(H2,20,21,22)/t14-/m0/s1
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1.5n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity towards human Vitronectin receptor.


Bioorg Med Chem Lett 9: 1801-6 (1999)


BindingDB Entry DOI: 10.7270/Q2TT4Q4B
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50074035
PNG
(CHEMBL82980 | {7-[(4-Carbamimidoyl-phenyl)-methyl-...)
Show SMILES CN(C(=O)c1ccc2CN(CCc3ccccc3)C(=O)C(CC(O)=O)Cc2c1)c1ccc(cc1)C(N)=N
Show InChI InChI=1S/C29H30N4O4/c1-32(25-11-9-20(10-12-25)27(30)31)28(36)21-7-8-22-18-33(14-13-19-5-3-2-4-6-19)29(37)24(17-26(34)35)16-23(22)15-21/h2-12,15,24H,13-14,16-18H2,1H3,(H3,30,31)(H,34,35)
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1.5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro binding affinity against human alpha IIb beta3 integrin


Bioorg Med Chem Lett 6: 2481-2486 (1996)


Article DOI: 10.1016/0960-894X(96)00432-5
BindingDB Entry DOI: 10.7270/Q25M65Q4
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50288119
PNG
(CHEMBL84073 | {2-Butyl-7-[methyl-(2-piperidin-4-yl...)
Show SMILES CCCCN1Cc2ccc(cc2CC(CC(O)=O)C1=O)C(=O)N(C)CCC1CCNCC1
Show InChI InChI=1S/C25H37N3O4/c1-3-4-12-28-17-20-6-5-19(14-21(20)15-22(25(28)32)16-23(29)30)24(31)27(2)13-9-18-7-10-26-11-8-18/h5-6,14,18,22,26H,3-4,7-13,15-17H2,1-2H3,(H,29,30)
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1.5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro binding affinity against human alpha IIb beta3 integrin


Bioorg Med Chem Lett 6: 2481-2486 (1996)


Article DOI: 10.1016/0960-894X(96)00432-5
BindingDB Entry DOI: 10.7270/Q25M65Q4
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50288118
PNG
(CHEMBL312122 | {2-Methyl-7-[methyl-(2-piperidin-4-...)
Show SMILES CN(CCC1CCNCC1)C(=O)c1ccc2CN(C)C(=O)C(CC(O)=O)Cc2c1
Show InChI InChI=1S/C22H31N3O4/c1-24(10-7-15-5-8-23-9-6-15)21(28)16-3-4-17-14-25(2)22(29)19(13-20(26)27)12-18(17)11-16/h3-4,11,15,19,23H,5-10,12-14H2,1-2H3,(H,26,27)
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1.5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro binding affinity against human alpha IIb beta3 integrin


Bioorg Med Chem Lett 6: 2481-2486 (1996)


Article DOI: 10.1016/0960-894X(96)00432-5
BindingDB Entry DOI: 10.7270/Q25M65Q4
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50054826
PNG
(CHEMBL144474 | [7-([4,4']Bipiperidinyl-1-carbonyl)...)
Show SMILES OC(=O)CC1Nc2ccc(cc2CN(CCc2ccccc2)C1=O)C(=O)N1CCC(CC1)C1CCNCC1
Show InChI InChI=1S/C30H38N4O4/c35-28(36)19-27-30(38)34(15-10-21-4-2-1-3-5-21)20-25-18-24(6-7-26(25)32-27)29(37)33-16-11-23(12-17-33)22-8-13-31-14-9-22/h1-7,18,22-23,27,31-32H,8-17,19-20H2,(H,35,36)
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1.5n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of binding to purified integrin alphaIIb-beta3 of human platelets


J Med Chem 39: 4867-70 (1997)


Article DOI: 10.1021/jm960558a
BindingDB Entry DOI: 10.7270/Q2GH9H16
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50074035
PNG
(CHEMBL82980 | {7-[(4-Carbamimidoyl-phenyl)-methyl-...)
Show SMILES CN(C(=O)c1ccc2CN(CCc3ccccc3)C(=O)C(CC(O)=O)Cc2c1)c1ccc(cc1)C(N)=N
Show InChI InChI=1S/C29H30N4O4/c1-32(25-11-9-20(10-12-25)27(30)31)28(36)21-7-8-22-18-33(14-13-19-5-3-2-4-6-19)29(37)24(17-26(34)35)16-23(22)15-21/h2-12,15,24H,13-14,16-18H2,1H3,(H3,30,31)(H,34,35)
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1.5n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Fibrinogen receptor binding affinity was determined by assaying for inhibition of [3H]-1 binding to purified Fibrinogen Receptor isolated from human...


J Med Chem 42: 545-59 (1999)


Article DOI: 10.1021/jm980166z
BindingDB Entry DOI: 10.7270/Q2QZ295H
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50288115
PNG
(CHEMBL82746 | {2-(3-Methyl-butyl)-7-[methyl-(2-pip...)
Show SMILES CC(C)CCN1Cc2ccc(cc2CC(CC(O)=O)C1=O)C(=O)N(C)CCC1CCNCC1
Show InChI InChI=1S/C26H39N3O4/c1-18(2)8-13-29-17-21-5-4-20(14-22(21)15-23(26(29)33)16-24(30)31)25(32)28(3)12-9-19-6-10-27-11-7-19/h4-5,14,18-19,23,27H,6-13,15-17H2,1-3H3,(H,30,31)
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1.5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro binding affinity against human alpha IIb beta3 integrin


Bioorg Med Chem Lett 6: 2481-2486 (1996)


Article DOI: 10.1016/0960-894X(96)00432-5
BindingDB Entry DOI: 10.7270/Q25M65Q4
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50072493
PNG
(CHEMBL108490 | [(S)-7-[(1H-Benzoimidazol-2-ylmethy...)
Show SMILES CN(Cc1nc2ccccc2[nH]1)C(=O)c1ccc2N[C@@H](CC(O)=O)C(=O)N(CCC(C)(C)C)Cc2c1
Show InChI InChI=1S/C27H33N5O4/c1-27(2,3)11-12-32-15-18-13-17(9-10-19(18)28-22(26(32)36)14-24(33)34)25(35)31(4)16-23-29-20-7-5-6-8-21(20)30-23/h5-10,13,22,28H,11-12,14-16H2,1-4H3,(H,29,30)(H,33,34)/t22-/m0/s1
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1.60n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Affinity for alphaIIb-beta3 receptor


Bioorg Med Chem Lett 8: 3165-70 (1999)


BindingDB Entry DOI: 10.7270/Q2NG4PSF
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50054827
PNG
(CHEMBL85094 | SB-208651 | {8-[(4-Carbamimidoyl-phe...)
Show SMILES CN(C(=O)c1ccc2CN(CCc3ccccc3)C(=O)C(CC(O)=O)Nc2c1)c1ccc(cc1)C(N)=N
Show InChI InChI=1S/C28H29N5O4/c1-32(22-11-9-19(10-12-22)26(29)30)27(36)20-7-8-21-17-33(14-13-18-5-3-2-4-6-18)28(37)24(16-25(34)35)31-23(21)15-20/h2-12,15,24,31H,13-14,16-17H2,1H3,(H3,29,30)(H,34,35)
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1.60n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Fibrinogen receptor binding affinity was determined by assaying for inhibition of [3H]-1 binding to purified Fibrinogen Receptor isolated from human...


J Med Chem 42: 545-59 (1999)


Article DOI: 10.1021/jm980166z
BindingDB Entry DOI: 10.7270/Q2QZ295H
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50054827
PNG
(CHEMBL85094 | SB-208651 | {8-[(4-Carbamimidoyl-phe...)
Show SMILES CN(C(=O)c1ccc2CN(CCc3ccccc3)C(=O)C(CC(O)=O)Nc2c1)c1ccc(cc1)C(N)=N
Show InChI InChI=1S/C28H29N5O4/c1-32(22-11-9-19(10-12-22)26(29)30)27(36)20-7-8-21-17-33(14-13-18-5-3-2-4-6-18)28(37)24(16-25(34)35)31-23(21)15-20/h2-12,15,24,31H,13-14,16-17H2,1H3,(H3,29,30)(H,34,35)
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1.60n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of binding to purified integrin alphaIIb-beta3 of human platelets


J Med Chem 39: 4867-70 (1997)


Article DOI: 10.1021/jm960558a
BindingDB Entry DOI: 10.7270/Q2GH9H16
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50054827
PNG
(CHEMBL85094 | SB-208651 | {8-[(4-Carbamimidoyl-phe...)
Show SMILES CN(C(=O)c1ccc2CN(CCc3ccccc3)C(=O)C(CC(O)=O)Nc2c1)c1ccc(cc1)C(N)=N
Show InChI InChI=1S/C28H29N5O4/c1-32(22-11-9-19(10-12-22)26(29)30)27(36)20-7-8-21-17-33(14-13-18-5-3-2-4-6-18)28(37)24(16-25(34)35)31-23(21)15-20/h2-12,15,24,31H,13-14,16-17H2,1H3,(H3,29,30)(H,34,35)
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1.60n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro binding affinity against human alpha IIb beta3 integrin


Bioorg Med Chem Lett 6: 2481-2486 (1996)


Article DOI: 10.1016/0960-894X(96)00432-5
BindingDB Entry DOI: 10.7270/Q25M65Q4
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50288117
PNG
(CHEMBL83756 | {2-[2-(4-Fluoro-phenyl)-ethyl]-7-[me...)
Show SMILES CN(CCC1CCNCC1)C(=O)c1ccc2CN(CCc3ccc(F)cc3)C(=O)C(CC(O)=O)Cc2c1
Show InChI InChI=1S/C29H36FN3O4/c1-32(14-10-21-8-12-31-13-9-21)28(36)22-4-5-23-19-33(15-11-20-2-6-26(30)7-3-20)29(37)25(18-27(34)35)17-24(23)16-22/h2-7,16,21,25,31H,8-15,17-19H2,1H3,(H,34,35)
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1.70n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro binding affinity against human alpha IIb beta3 integrin


Bioorg Med Chem Lett 6: 2481-2486 (1996)


Article DOI: 10.1016/0960-894X(96)00432-5
BindingDB Entry DOI: 10.7270/Q25M65Q4
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50074030
PNG
(CHEMBL356020 | {8-[Methyl-(2-piperidin-4-yl-ethyl)...)
Show SMILES CN(CCC1CCNCC1)C(=O)c1ccc2CN(CCc3ccccc3)C(=O)C(CC(O)=O)Nc2c1
Show InChI InChI=1S/C28H36N4O4/c1-31(15-11-21-9-13-29-14-10-21)27(35)22-7-8-23-19-32(16-12-20-5-3-2-4-6-20)28(36)25(18-26(33)34)30-24(23)17-22/h2-8,17,21,25,29-30H,9-16,18-19H2,1H3,(H,33,34)
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1.90n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Fibrinogen receptor binding affinity was determined by assaying for inhibition of [3H]-1 binding to purified Fibrinogen Receptor isolated from human...


J Med Chem 42: 545-59 (1999)


Article DOI: 10.1021/jm980166z
BindingDB Entry DOI: 10.7270/Q2QZ295H
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50072492
PNG
(CHEMBL419180 | {(S)-7-[(1H-Benzoimidazol-2-ylmethy...)
Show SMILES CN(Cc1nc2ccccc2[nH]1)C(=O)c1ccc2N[C@@H](CC(O)=O)C(=O)N(Cc3ccccc3)Cc2c1
Show InChI InChI=1S/C28H27N5O4/c1-32(17-25-30-22-9-5-6-10-23(22)31-25)27(36)19-11-12-21-20(13-19)16-33(15-18-7-3-2-4-8-18)28(37)24(29-21)14-26(34)35/h2-13,24,29H,14-17H2,1H3,(H,30,31)(H,34,35)/t24-/m0/s1
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1.90n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Effect against adhesion of HEK 293 cells transfected with human alpha-v beta-3 to vitronectin coated plates


Bioorg Med Chem Lett 8: 3165-70 (1999)


BindingDB Entry DOI: 10.7270/Q2NG4PSF
More data for this
Ligand-Target Pair
RAC-alpha serine/threonine-protein kinase AKT1


(Homo sapiens (Human))
BDBM50316185
PNG
(4-(2-(4-amino-1,2,5-oxadiazol-3-yl)-6-((R)-3-amino...)
Show SMILES CCn1c(nc2c(nc(O[C@H](CCN)c3ccccc3)cc12)C#CC(C)(C)O)-c1nonc1N |r|
Show InChI InChI=1S/C24H27N7O3/c1-4-31-17-14-19(33-18(11-13-25)15-8-6-5-7-9-15)27-16(10-12-24(2,3)32)20(17)28-23(31)21-22(26)30-34-29-21/h5-9,14,18,32H,4,11,13,25H2,1-3H3,(H2,26,30)/t18-/m1/s1
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1.90n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of AKT


Bioorg Med Chem Lett 19: 1508-11 (2009)


Article DOI: 10.1016/j.bmcl.2009.01.002
BindingDB Entry DOI: 10.7270/Q2XK8FP7
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50083762
PNG
(CHEMBL314022 | {2-Methyl-3-oxo-8-[3-(pyridin-2-yla...)
Show SMILES CN1Cc2cc(OCCCNc3ccccn3)ccc2CC(CC(O)=O)C1=O
Show InChI InChI=1S/C21H25N3O4/c1-24-14-17-12-18(28-10-4-9-23-19-5-2-3-8-22-19)7-6-15(17)11-16(21(24)27)13-20(25)26/h2-3,5-8,12,16H,4,9-11,13-14H2,1H3,(H,22,23)(H,25,26)
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1.90n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity for Vitronectin receptor (alpha V beta 3)


J Med Chem 43: 22-6 (2000)


BindingDB Entry DOI: 10.7270/Q290230D
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50036088
PNG
(CHEMBL18734 | [(6S,13S)-13-(3-Guanidino-propyl)-14...)
Show SMILES CN1[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](CC(O)=O)C(=O)Nc2ccccc2SSc2ccccc2C1=O
Show InChI InChI=1S/C26H31N7O6S2/c1-33-18(9-6-12-29-26(27)28)24(38)30-14-21(34)31-17(13-22(35)36)23(37)32-16-8-3-5-11-20(16)41-40-19-10-4-2-7-15(19)25(33)39/h2-5,7-8,10-11,17-18H,6,9,12-14H2,1H3,(H,30,38)(H,31,34)(H,32,37)(H,35,36)(H4,27,28,29)/t17-,18-/m0/s1
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2n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of [3H]-SKF- 107260 binding to purified alphaIIb-beta3 integrin of human platelets


J Med Chem 38: 9-12 (1995)


BindingDB Entry DOI: 10.7270/Q2PN94PD
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase AKT2


(Homo sapiens (Human))
BDBM50316183
PNG
(4-(2-(4-amino-1,2,5-oxadiazol-3-yl)-6-((R)-2-amino...)
Show SMILES CCn1c(nc2c(nc(OC[C@H](N)Cc3ccccc3)cc12)C#CC(C)(C)O)-c1nonc1N |r|
Show InChI InChI=1S/C24H27N7O3/c1-4-31-18-13-19(33-14-16(25)12-15-8-6-5-7-9-15)27-17(10-11-24(2,3)32)20(18)28-23(31)21-22(26)30-34-29-21/h5-9,13,16,32H,4,12,14,25H2,1-3H3,(H2,26,30)/t16-/m1/s1
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2n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of AKT2


Bioorg Med Chem Lett 19: 1508-11 (2009)


Article DOI: 10.1016/j.bmcl.2009.01.002
BindingDB Entry DOI: 10.7270/Q2XK8FP7
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50288114
PNG
(CHEMBL312409 | {2-Isopropyl-7-[methyl-(2-piperidin...)
Show SMILES CC(C)N1Cc2ccc(cc2CC(CC(O)=O)C1=O)C(=O)N(C)CCC1CCNCC1
Show InChI InChI=1S/C24H35N3O4/c1-16(2)27-15-19-5-4-18(12-20(19)13-21(24(27)31)14-22(28)29)23(30)26(3)11-8-17-6-9-25-10-7-17/h4-5,12,16-17,21,25H,6-11,13-15H2,1-3H3,(H,28,29)
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2n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro binding affinity against human alpha IIb beta3 integrin


Bioorg Med Chem Lett 6: 2481-2486 (1996)


Article DOI: 10.1016/0960-894X(96)00432-5
BindingDB Entry DOI: 10.7270/Q25M65Q4
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50288110
PNG
(CHEMBL84063 | {2-(3,3-Dimethyl-butyl)-7-[methyl-(2...)
Show SMILES CN(CCC1CCNCC1)C(=O)c1ccc2CN(CCC(C)(C)C)C(=O)C(CC(O)=O)Cc2c1
Show InChI InChI=1S/C27H41N3O4/c1-27(2,3)10-14-30-18-21-6-5-20(15-22(21)16-23(26(30)34)17-24(31)32)25(33)29(4)13-9-19-7-11-28-12-8-19/h5-6,15,19,23,28H,7-14,16-18H2,1-4H3,(H,31,32)
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2n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro binding affinity against human alpha IIb beta3 integrin


Bioorg Med Chem Lett 6: 2481-2486 (1996)


Article DOI: 10.1016/0960-894X(96)00432-5
BindingDB Entry DOI: 10.7270/Q25M65Q4
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50288113
PNG
(CHEMBL311696 | [7-[Methyl-(2-piperidin-4-yl-ethyl)...)
Show SMILES CN(CCC1CCNCC1)C(=O)c1ccc2CN(CCCCCc3ccccc3)C(=O)C(CC(O)=O)Cc2c1
Show InChI InChI=1S/C32H43N3O4/c1-34(19-15-25-13-16-33-17-14-25)31(38)26-11-12-27-23-35(18-7-3-6-10-24-8-4-2-5-9-24)32(39)29(22-30(36)37)21-28(27)20-26/h2,4-5,8-9,11-12,20,25,29,33H,3,6-7,10,13-19,21-23H2,1H3,(H,36,37)
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2n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro binding affinity against human alpha IIb beta3 integrin


Bioorg Med Chem Lett 6: 2481-2486 (1996)


Article DOI: 10.1016/0960-894X(96)00432-5
BindingDB Entry DOI: 10.7270/Q25M65Q4
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50288108
PNG
(CHEMBL82727 | {2-(2-Cyclohexyl-ethyl)-7-[methyl-(2...)
Show SMILES CN(CCC1CCNCC1)C(=O)c1ccc2CN(CCC3CCCCC3)C(=O)C(CC(O)=O)Cc2c1
Show InChI InChI=1S/C29H43N3O4/c1-31(15-11-22-9-13-30-14-10-22)28(35)23-7-8-24-20-32(16-12-21-5-3-2-4-6-21)29(36)26(19-27(33)34)18-25(24)17-23/h7-8,17,21-22,26,30H,2-6,9-16,18-20H2,1H3,(H,33,34)
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2n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro binding affinity against human alpha IIb beta3 integrin


Bioorg Med Chem Lett 6: 2481-2486 (1996)


Article DOI: 10.1016/0960-894X(96)00432-5
BindingDB Entry DOI: 10.7270/Q25M65Q4
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50059133
PNG
(CHEMBL50106 | SB-223245 | {(S)-7-[(1H-Benzoimidazo...)
Show SMILES CN(Cc1nc2ccccc2[nH]1)C(=O)c1ccc2N[C@@H](CC(O)=O)C(=O)N(C)Cc2c1
Show InChI InChI=1S/C22H23N5O4/c1-26-11-14-9-13(7-8-15(14)23-18(22(26)31)10-20(28)29)21(30)27(2)12-19-24-16-5-3-4-6-17(16)25-19/h3-9,18,23H,10-12H2,1-2H3,(H,24,25)(H,28,29)/t18-/m0/s1
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SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity for Vitronectin receptor (alpha V beta 3)


J Med Chem 43: 22-6 (2000)


BindingDB Entry DOI: 10.7270/Q290230D
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50059133
PNG
(CHEMBL50106 | SB-223245 | {(S)-7-[(1H-Benzoimidazo...)
Show SMILES CN(Cc1nc2ccccc2[nH]1)C(=O)c1ccc2N[C@@H](CC(O)=O)C(=O)N(C)Cc2c1
Show InChI InChI=1S/C22H23N5O4/c1-26-11-14-9-13(7-8-15(14)23-18(22(26)31)10-20(28)29)21(30)27(2)12-19-24-16-5-3-4-6-17(16)25-19/h3-9,18,23H,10-12H2,1-2H3,(H,24,25)(H,28,29)/t18-/m0/s1
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SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Antagonistic activity for human vitronectin receptor (alphaV-beta3) from platelets


Bioorg Med Chem Lett 8: 3171-6 (1999)


BindingDB Entry DOI: 10.7270/Q2B85994
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50059133
PNG
(CHEMBL50106 | SB-223245 | {(S)-7-[(1H-Benzoimidazo...)
Show SMILES CN(Cc1nc2ccccc2[nH]1)C(=O)c1ccc2N[C@@H](CC(O)=O)C(=O)N(C)Cc2c1
Show InChI InChI=1S/C22H23N5O4/c1-26-11-14-9-13(7-8-15(14)23-18(22(26)31)10-20(28)29)21(30)27(2)12-19-24-16-5-3-4-6-17(16)25-19/h3-9,18,23H,10-12H2,1-2H3,(H,24,25)(H,28,29)/t18-/m0/s1
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SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of HEK 293 cell adhesion to vitronectin by alpha V beta 3


Bioorg Med Chem Lett 9: 1807-12 (1999)


BindingDB Entry DOI: 10.7270/Q2Q23ZFC
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50078710
PNG
(CHEMBL298782 | {(S)-7-[2-(6-Amino-pyridin-2-ylamin...)
Show SMILES CN1Cc2cc(ccc2N[C@@H](CC(O)=O)C1=O)C(=O)NCCNc1cccc(N)n1
Show InChI InChI=1S/C20H24N6O4/c1-26-11-13-9-12(5-6-14(13)24-15(20(26)30)10-18(27)28)19(29)23-8-7-22-17-4-2-3-16(21)25-17/h2-6,9,15,24H,7-8,10-11H2,1H3,(H,23,29)(H,27,28)(H3,21,22,25)/t15-/m0/s1
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2n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity towards human Vitronectin receptor.


Bioorg Med Chem Lett 9: 1801-6 (1999)


BindingDB Entry DOI: 10.7270/Q2TT4Q4B
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50078696
PNG
(CHEMBL52026 | {(S)-7-[(2-Amino-3H-imidazol-4-ylmet...)
Show SMILES CN1Cc2cc(ccc2N[C@@H](CC(O)=O)C1=O)C(=O)NCc1cnc(N)[nH]1
Show InChI InChI=1S/C17H20N6O4/c1-23-8-10-4-9(15(26)19-6-11-7-20-17(18)21-11)2-3-12(10)22-13(16(23)27)5-14(24)25/h2-4,7,13,22H,5-6,8H2,1H3,(H,19,26)(H,24,25)(H3,18,20,21)/t13-/m0/s1
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2n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity towards human alpha IIb beta3 integrin by [3H]-RGD peptide displacement.


Bioorg Med Chem Lett 9: 1801-6 (1999)


BindingDB Entry DOI: 10.7270/Q2TT4Q4B
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50059133
PNG
(CHEMBL50106 | SB-223245 | {(S)-7-[(1H-Benzoimidazo...)
Show SMILES CN(Cc1nc2ccccc2[nH]1)C(=O)c1ccc2N[C@@H](CC(O)=O)C(=O)N(C)Cc2c1
Show InChI InChI=1S/C22H23N5O4/c1-26-11-14-9-13(7-8-15(14)23-18(22(26)31)10-20(28)29)21(30)27(2)12-19-24-16-5-3-4-6-17(16)25-19/h3-9,18,23H,10-12H2,1-2H3,(H,24,25)(H,28,29)/t18-/m0/s1
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2n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity towards human Vitronectin receptor.


Bioorg Med Chem Lett 9: 1801-6 (1999)


BindingDB Entry DOI: 10.7270/Q2TT4Q4B
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50074044
PNG
(CHEMBL152156 | [(S)-8-(4-Carbamimidoyl-phenylcarba...)
Show SMILES NC(=N)c1ccc(NC(=O)c2ccc3CN(CCc4ccccc4)C(=O)[C@H](CC(O)=O)Nc3c2)cc1
Show InChI InChI=1S/C27H27N5O4/c28-25(29)18-8-10-21(11-9-18)30-26(35)19-6-7-20-16-32(13-12-17-4-2-1-3-5-17)27(36)23(15-24(33)34)31-22(20)14-19/h1-11,14,23,31H,12-13,15-16H2,(H3,28,29)(H,30,35)(H,33,34)/t23-/m0/s1
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2n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Fibrinogen receptor binding affinity was determined by assaying for inhibition of [3H]-1 binding to purified Fibrinogen Receptor isolated from human...


J Med Chem 42: 545-59 (1999)


Article DOI: 10.1021/jm980166z
BindingDB Entry DOI: 10.7270/Q2QZ295H
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50074029
PNG
(CHEMBL153162 | [8-(4-Carbamimidoyl-benzoylamino)-3...)
Show SMILES NC(=N)c1ccc(cc1)C(=O)Nc1ccc2CN(CCc3ccccc3)C(=O)C(CC(O)=O)Nc2c1
Show InChI InChI=1S/C27H27N5O4/c28-25(29)18-6-8-19(9-7-18)26(35)30-21-11-10-20-16-32(13-12-17-4-2-1-3-5-17)27(36)23(15-24(33)34)31-22(20)14-21/h1-11,14,23,31H,12-13,15-16H2,(H3,28,29)(H,30,35)(H,33,34)
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2n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Fibrinogen receptor binding affinity was determined by assaying for inhibition of [3H]-1 binding to purified Fibrinogen Receptor isolated from human...


J Med Chem 42: 545-59 (1999)


Article DOI: 10.1021/jm980166z
BindingDB Entry DOI: 10.7270/Q2QZ295H
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50059133
PNG
(CHEMBL50106 | SB-223245 | {(S)-7-[(1H-Benzoimidazo...)
Show SMILES CN(Cc1nc2ccccc2[nH]1)C(=O)c1ccc2N[C@@H](CC(O)=O)C(=O)N(C)Cc2c1
Show InChI InChI=1S/C22H23N5O4/c1-26-11-14-9-13(7-8-15(14)23-18(22(26)31)10-20(28)29)21(30)27(2)12-19-24-16-5-3-4-6-17(16)25-19/h3-9,18,23H,10-12H2,1-2H3,(H,24,25)(H,28,29)/t18-/m0/s1
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2n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Affinity for vitronectin receptor, integrin alphaV-beta3


J Med Chem 40: 2289-92 (1997)


Article DOI: 10.1021/jm970205r
BindingDB Entry DOI: 10.7270/Q22V2F74
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50059133
PNG
(CHEMBL50106 | SB-223245 | {(S)-7-[(1H-Benzoimidazo...)
Show SMILES CN(Cc1nc2ccccc2[nH]1)C(=O)c1ccc2N[C@@H](CC(O)=O)C(=O)N(C)Cc2c1
Show InChI InChI=1S/C22H23N5O4/c1-26-11-14-9-13(7-8-15(14)23-18(22(26)31)10-20(28)29)21(30)27(2)12-19-24-16-5-3-4-6-17(16)25-19/h3-9,18,23H,10-12H2,1-2H3,(H,24,25)(H,28,29)/t18-/m0/s1
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SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity evaluated against vitronectin receptor (alphaV-beta3) receptor


Bioorg Med Chem Lett 8: 3165-70 (1999)


BindingDB Entry DOI: 10.7270/Q2NG4PSF
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50072468
PNG
(CHEMBL108685 | {(S)-4-Methyl-7-[methyl-(7-methyl-1...)
Show SMILES CN(Cc1nc2c(C)cccc2[nH]1)C(=O)c1ccc2N[C@@H](CC(O)=O)C(=O)N(C)Cc2c1
Show InChI InChI=1S/C23H25N5O4/c1-13-5-4-6-17-21(13)26-19(25-17)12-28(3)22(31)14-7-8-16-15(9-14)11-27(2)23(32)18(24-16)10-20(29)30/h4-9,18,24H,10-12H2,1-3H3,(H,25,26)(H,29,30)/t18-/m0/s1
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2n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Effect against adhesion of HEK 293 cells transfected with human alpha-v beta-3 to vitronectin coated plates


Bioorg Med Chem Lett 8: 3165-70 (1999)


BindingDB Entry DOI: 10.7270/Q2NG4PSF
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50036089
PNG
(CHEMBL18288 | [8-(4-Carbamimidoyl-phenylcarbamoyl)...)
Show SMILES NC(=N)c1ccc(NC(=O)c2ccc3CN(CCc4ccccc4)C(=O)C(CC(O)=O)Nc3c2)cc1
Show InChI InChI=1S/C27H27N5O4/c28-25(29)18-8-10-21(11-9-18)30-26(35)19-6-7-20-16-32(13-12-17-4-2-1-3-5-17)27(36)23(15-24(33)34)31-22(20)14-19/h1-11,14,23,31H,12-13,15-16H2,(H3,28,29)(H,30,35)(H,33,34)
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2.30n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of [3H]-SKF- 107260 binding to purified alphaIIb-beta3 integrin of human platelets


J Med Chem 38: 9-12 (1995)


BindingDB Entry DOI: 10.7270/Q2PN94PD
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50072483
PNG
(CHEMBL110517 | {(S)-7-[Bis-(1H-benzoimidazol-2-ylm...)
Show SMILES CN1Cc2cc(ccc2N[C@@H](CC(O)=O)C1=O)C(=O)N(Cc1nc2ccccc2[nH]1)Cc1nc2ccccc2[nH]1
Show InChI InChI=1S/C29H27N7O4/c1-35-14-18-12-17(10-11-19(18)30-24(29(35)40)13-27(37)38)28(39)36(15-25-31-20-6-2-3-7-21(20)32-25)16-26-33-22-8-4-5-9-23(22)34-26/h2-12,24,30H,13-16H2,1H3,(H,31,32)(H,33,34)(H,37,38)/t24-/m0/s1
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SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Effect against adhesion of HEK 293 cells transfected with human alpha-v beta-3 to vitronectin coated plates


Bioorg Med Chem Lett 8: 3165-70 (1999)


BindingDB Entry DOI: 10.7270/Q2NG4PSF
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50288121
PNG
(CHEMBL310875 | {7-[Methyl-(2-piperidin-4-yl-ethyl)...)
Show SMILES CN(CCC1CCNCC1)C(=O)c1ccc2CN(CCc3cccs3)C(=O)C(CC(O)=O)Cc2c1
Show InChI InChI=1S/C27H35N3O4S/c1-29(12-8-19-6-10-28-11-7-19)26(33)20-4-5-21-18-30(13-9-24-3-2-14-35-24)27(34)23(17-25(31)32)16-22(21)15-20/h2-5,14-15,19,23,28H,6-13,16-18H2,1H3,(H,31,32)
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2.5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro binding affinity against human alpha IIb beta3 integrin


Bioorg Med Chem Lett 6: 2481-2486 (1996)


Article DOI: 10.1016/0960-894X(96)00432-5
BindingDB Entry DOI: 10.7270/Q25M65Q4
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50072504
PNG
(CHEMBL321648 | [(S)-7-[(1H-Imidazo[4,5-b]pyridin-2...)
Show SMILES COCCN1Cc2cc(ccc2N[C@@H](CC(O)=O)C1=O)C(=O)N(C)Cc1nc2ncccc2[nH]1
Show InChI InChI=1S/C23H26N6O5/c1-28(13-19-26-17-4-3-7-24-21(17)27-19)22(32)14-5-6-16-15(10-14)12-29(8-9-34-2)23(33)18(25-16)11-20(30)31/h3-7,10,18,25H,8-9,11-13H2,1-2H3,(H,30,31)(H,24,26,27)/t18-/m0/s1
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SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Antagonistic activity for human vitronectin receptor (alphaV-beta3) from platelets


Bioorg Med Chem Lett 8: 3171-6 (1999)


BindingDB Entry DOI: 10.7270/Q2B85994
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50126595
PNG
(3-Phenyl-4-{4-[2-(5,6,7,8-tetrahydro-[1,8]naphthyr...)
Show SMILES OC(=O)C[C@H](Cc1ccc(OCCc2ccc3CCCNc3n2)cc1)c1ccccc1
Show InChI InChI=1S/C26H28N2O3/c29-25(30)18-22(20-5-2-1-3-6-20)17-19-8-12-24(13-9-19)31-16-14-23-11-10-21-7-4-15-27-26(21)28-23/h1-3,5-6,8-13,22H,4,7,14-18H2,(H,27,28)(H,29,30)/t22-/m0/s1
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2.5n/an/an/an/an/an/an/an/a



GlaxoSmithKline Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity for alphaV-beta5 vitronectin receptor


Bioorg Med Chem Lett 13: 1483-6 (2003)


BindingDB Entry DOI: 10.7270/Q2FN15K8
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50072516
PNG
(CHEMBL419374 | {(S)-4-(3,3-Dimethyl-butyl)-7-[(1H-...)
Show SMILES CN(Cc1nc2ncccc2[nH]1)C(=O)c1ccc2N[C@@H](CC(O)=O)C(=O)N(CCC(C)(C)C)Cc2c1
Show InChI InChI=1S/C26H32N6O4/c1-26(2,3)9-11-32-14-17-12-16(7-8-18(17)28-20(25(32)36)13-22(33)34)24(35)31(4)15-21-29-19-6-5-10-27-23(19)30-21/h5-8,10,12,20,28H,9,11,13-15H2,1-4H3,(H,33,34)(H,27,29,30)/t20-/m0/s1
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SmithKline Beecham Pharmaceuticals

Curated by ChEMBL




Bioorg Med Chem Lett 8: 3171-6 (1999)


BindingDB Entry DOI: 10.7270/Q2B85994
More data for this
Ligand-Target Pair
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