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Compile Data Set for Download or QSAR

Found 39 hits with Last Name = 'wesolowski' and Initial = 'ga'   
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-V/beta-3


(Homo sapiens (Human))
BDBM50153027
PNG
((S)-3-Pyrimidin-5-yl-9-(5,6,7,8-tetrahydro-[1,8]na...)
Show SMILES OC(=O)C[C@H](CCCCCCc1ccc2CCCNc2n1)c1cncnc1
Show InChI InChI=1S/C21H28N4O2/c26-20(27)12-17(18-13-22-15-23-14-18)6-3-1-2-4-8-19-10-9-16-7-5-11-24-21(16)25-19/h9-10,13-15,17H,1-8,11-12H2,(H,24,25)(H,26,27)/t17-/m0/s1
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n/an/a 0.0700n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against alpha v beta-3 receptor using scintillation proximity assay (SPAV3)


J Med Chem 47: 4829-37 (2004)


Article DOI: 10.1021/jm049874c
BindingDB Entry DOI: 10.7270/Q2CJ8FQC
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))
BDBM50153031
PNG
((S)-3-(2-Methyl-pyrimidin-5-yl)-9-(5,6,7,8-tetrahy...)
Show SMILES Cc1ncc(cn1)[C@@H](CCCCCCc1ccc2CCCNc2n1)CC(O)=O
Show InChI InChI=1S/C22H30N4O2/c1-16-24-14-19(15-25-16)18(13-21(27)28)7-4-2-3-5-9-20-11-10-17-8-6-12-23-22(17)26-20/h10-11,14-15,18H,2-9,12-13H2,1H3,(H,23,26)(H,27,28)/t18-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against alpha v beta-3 receptor using scintillation proximity assay (SPAV3)


J Med Chem 47: 4829-37 (2004)


Article DOI: 10.1021/jm049874c
BindingDB Entry DOI: 10.7270/Q2CJ8FQC
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))
BDBM50134778
PNG
((S)-3-(6-Methoxy-pyridin-3-yl)-3-{2-oxo-3-[3-(5,6,...)
Show SMILES COc1ccc(cn1)[C@H](CC(O)=O)N1CCN(CCCc2ccc3CCCNc3n2)C1=O
Show InChI InChI=1S/C23H29N5O4/c1-32-20-9-7-17(15-25-20)19(14-21(29)30)28-13-12-27(23(28)31)11-3-5-18-8-6-16-4-2-10-24-22(16)26-18/h6-9,15,19H,2-5,10-14H2,1H3,(H,24,26)(H,29,30)/t19-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of alphaV-beta3 integrin binding


J Med Chem 46: 4790-8 (2003)


Article DOI: 10.1021/jm030306r
BindingDB Entry DOI: 10.7270/Q29K49N1
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))
BDBM50134777
PNG
((S)-3-(2,3-Dihydro-benzofuran-6-yl)-3-{2-oxo-3-[3-...)
Show SMILES OC(=O)C[C@H](N1CCN(CCCc2ccc3CCCNc3n2)C1=O)c1ccc2CCOc2c1
Show InChI InChI=1S/C25H30N4O4/c30-23(31)16-21(19-6-5-17-9-14-33-22(17)15-19)29-13-12-28(25(29)32)11-2-4-20-8-7-18-3-1-10-26-24(18)27-20/h5-8,15,21H,1-4,9-14,16H2,(H,26,27)(H,30,31)/t21-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of alphaV-beta3 integrin binding


J Med Chem 46: 4790-8 (2003)


Article DOI: 10.1021/jm030306r
BindingDB Entry DOI: 10.7270/Q29K49N1
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))
BDBM50153026
PNG
((S)-3-(2-Methoxy-pyrimidin-5-yl)-9-(5,6,7,8-tetrah...)
Show SMILES COc1ncc(cn1)[C@@H](CCCCCCc1ccc2CCCNc2n1)CC(O)=O
Show InChI InChI=1S/C22H30N4O3/c1-29-22-24-14-18(15-25-22)17(13-20(27)28)7-4-2-3-5-9-19-11-10-16-8-6-12-23-21(16)26-19/h10-11,14-15,17H,2-9,12-13H2,1H3,(H,23,26)(H,27,28)/t17-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against alpha v beta-3 receptor using scintillation proximity assay (SPAV3)


J Med Chem 47: 4829-37 (2004)


Article DOI: 10.1021/jm049874c
BindingDB Entry DOI: 10.7270/Q2CJ8FQC
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))
BDBM50153029
PNG
((S)-3-Quinolin-3-yl-9-(5,6,7,8-tetrahydro-[1,8]nap...)
Show SMILES OC(=O)C[C@H](CCCCCCc1ccc2CCCNc2n1)c1cnc2ccccc2c1
Show InChI InChI=1S/C26H31N3O2/c30-25(31)17-20(22-16-21-9-5-6-12-24(21)28-18-22)8-3-1-2-4-11-23-14-13-19-10-7-15-27-26(19)29-23/h5-6,9,12-14,16,18,20H,1-4,7-8,10-11,15,17H2,(H,27,29)(H,30,31)/t20-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against alpha v beta-3 receptor using scintillation proximity assay (SPAV3)


J Med Chem 47: 4829-37 (2004)


Article DOI: 10.1021/jm049874c
BindingDB Entry DOI: 10.7270/Q2CJ8FQC
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))
BDBM50153023
PNG
((S)-3-(2,3-Dihydro-benzofuran-6-yl)-9-(5,6,7,8-tet...)
Show SMILES OC(=O)C[C@H](CCCCCCc1ccc2CCCNc2n1)c1ccc2CCOc2c1
Show InChI InChI=1S/C25H32N2O3/c28-24(29)17-20(21-10-9-18-13-15-30-23(18)16-21)6-3-1-2-4-8-22-12-11-19-7-5-14-26-25(19)27-22/h9-12,16,20H,1-8,13-15,17H2,(H,26,27)(H,28,29)/t20-/m0/s1
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n/an/a 0.210n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against alpha v beta-3 receptor using scintillation proximity assay (SPAV3)


J Med Chem 47: 4829-37 (2004)


Article DOI: 10.1021/jm049874c
BindingDB Entry DOI: 10.7270/Q2CJ8FQC
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))
BDBM50134780
PNG
((S)-3-{2-Oxo-3-[3-(5,6,7,8-tetrahydro-[1,8]naphthy...)
Show SMILES OC(=O)C[C@H](N1CCN(CCCc2ccc3CCCNc3n2)C1=O)c1cccnc1
Show InChI InChI=1S/C22H27N5O3/c28-20(29)14-19(17-5-1-9-23-15-17)27-13-12-26(22(27)30)11-3-6-18-8-7-16-4-2-10-24-21(16)25-18/h1,5,7-9,15,19H,2-4,6,10-14H2,(H,24,25)(H,28,29)/t19-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of alphaV-beta3 integrin binding


J Med Chem 46: 4790-8 (2003)


Article DOI: 10.1021/jm030306r
BindingDB Entry DOI: 10.7270/Q29K49N1
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))
BDBM50134776
PNG
((S)-3-(3-Fluoro-4-methoxy-phenyl)-3-{2-oxo-3-[3-(5...)
Show SMILES COc1ccc(cc1F)[C@H](CC(O)=O)N1CCN(CCCc2ccc3CCCNc3n2)C1=O
Show InChI InChI=1S/C24H29FN4O4/c1-33-21-9-7-17(14-19(21)25)20(15-22(30)31)29-13-12-28(24(29)32)11-3-5-18-8-6-16-4-2-10-26-23(16)27-18/h6-9,14,20H,2-5,10-13,15H2,1H3,(H,26,27)(H,30,31)/t20-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of alphaV-beta3 integrin binding


J Med Chem 46: 4790-8 (2003)


Article DOI: 10.1021/jm030306r
BindingDB Entry DOI: 10.7270/Q29K49N1
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))
BDBM50107397
PNG
((S)-3-(2-{(S)-2-Oxo-3-[2-(5,6,7,8-tetrahydro-[1,8]...)
Show SMILES OC(=O)C[C@H](NC(=O)CN1CC[C@H](CCc2ccc3CCCNc3n2)C1=O)c1cccnc1
Show InChI InChI=1S/C24H29N5O4/c30-21(28-20(13-22(31)32)18-4-1-10-25-14-18)15-29-12-9-17(24(29)33)6-8-19-7-5-16-3-2-11-26-23(16)27-19/h1,4-5,7,10,14,17,20H,2-3,6,8-9,11-13,15H2,(H,26,27)(H,28,30)(H,31,32)/t17-,20-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of rate of ADP-stimulated gel-filtered human platelet aggregation mediated by integrin alphaIIb beta-3 in PLAGGIN assay


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


BindingDB Entry DOI: 10.7270/Q289171X
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))
BDBM50134779
PNG
((S)-3-{3-[3-(7-Hydroxy-5,6,7,8-tetrahydro-[1,8]nap...)
Show SMILES COc1ccc(cn1)[C@H](CC(O)=O)N1CCN(CCCc2ccc3CCC(O)Nc3n2)C1=O
Show InChI InChI=1S/C23H29N5O5/c1-33-20-9-6-16(14-24-20)18(13-21(30)31)28-12-11-27(23(28)32)10-2-3-17-7-4-15-5-8-19(29)26-22(15)25-17/h4,6-7,9,14,18-19,29H,2-3,5,8,10-13H2,1H3,(H,25,26)(H,30,31)/t18-,19?/m0/s1
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n/an/a 0.400n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of alphaV-beta3 integrin binding


J Med Chem 46: 4790-8 (2003)


Article DOI: 10.1021/jm030306r
BindingDB Entry DOI: 10.7270/Q29K49N1
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))
BDBM50153024
PNG
((S)-3-(2-Isopropyl-pyrimidin-5-yl)-9-(5,6,7,8-tetr...)
Show SMILES CC(C)c1ncc(cn1)[C@@H](CCCCCCc1ccc2CCCNc2n1)CC(O)=O
Show InChI InChI=1S/C24H34N4O2/c1-17(2)23-26-15-20(16-27-23)19(14-22(29)30)8-5-3-4-6-10-21-12-11-18-9-7-13-25-24(18)28-21/h11-12,15-17,19H,3-10,13-14H2,1-2H3,(H,25,28)(H,29,30)/t19-/m0/s1
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n/an/a 0.520n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against alpha v beta-3 receptor using scintillation proximity assay (SPAV3)


J Med Chem 47: 4829-37 (2004)


Article DOI: 10.1021/jm049874c
BindingDB Entry DOI: 10.7270/Q2CJ8FQC
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))
BDBM50153030
PNG
((S)-3-(6-Methoxy-pyridin-3-yl)-9-(5,6,7,8-tetrahyd...)
Show SMILES COc1ccc(cn1)[C@@H](CCCCCCc1ccc2CCCNc2n1)CC(O)=O
Show InChI InChI=1S/C23H31N3O3/c1-29-21-13-11-19(16-25-21)18(15-22(27)28)7-4-2-3-5-9-20-12-10-17-8-6-14-24-23(17)26-20/h10-13,16,18H,2-9,14-15H2,1H3,(H,24,26)(H,27,28)/t18-/m0/s1
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n/an/a 0.650n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against alpha v beta-3 receptor using scintillation proximity assay (SPAV3)


J Med Chem 47: 4829-37 (2004)


Article DOI: 10.1021/jm049874c
BindingDB Entry DOI: 10.7270/Q2CJ8FQC
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))
BDBM50153025
PNG
(3-(3-Fluoro-phenyl)-9-(5,6,7,8-tetrahydro-[1,8]nap...)
Show SMILES OC(=O)CC(CCCCCCc1ccc2CCCNc2n1)c1cccc(F)c1
Show InChI InChI=1S/C23H29FN2O2/c24-20-10-5-8-18(15-20)19(16-22(27)28)7-3-1-2-4-11-21-13-12-17-9-6-14-25-23(17)26-21/h5,8,10,12-13,15,19H,1-4,6-7,9,11,14,16H2,(H,25,26)(H,27,28)
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n/an/a 0.930n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against alpha v beta-3 receptor using scintillation proximity assay (SPAV3)


J Med Chem 47: 4829-37 (2004)


Article DOI: 10.1021/jm049874c
BindingDB Entry DOI: 10.7270/Q2CJ8FQC
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))
BDBM50107399
PNG
((S)-3-(2-{(R)-2-Oxo-3-[2-(5,6,7,8-tetrahydro-[1,8]...)
Show SMILES OC(=O)C[C@H](NC(=O)CN1CC[C@@H](CCc2ccc3CCCNc3n2)C1=O)c1cccnc1
Show InChI InChI=1S/C24H29N5O4/c30-21(28-20(13-22(31)32)18-4-1-10-25-14-18)15-29-12-9-17(24(29)33)6-8-19-7-5-16-3-2-11-26-23(16)27-19/h1,4-5,7,10,14,17,20H,2-3,6,8-9,11-13,15H2,(H,26,27)(H,28,30)(H,31,32)/t17-,20+/m1/s1
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n/an/a 0.940n/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)


BindingDB Entry DOI: 10.7270/Q289171X
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))
BDBM50107403
PNG
((S)-3-(2-{2-Oxo-3-[2-(5,6,7,8-tetrahydro-[1,8]naph...)
Show SMILES OC(=O)C[C@H](NC(=O)CN1CCCC(CCc2ccc3CCCNc3n2)C1=O)c1cccnc1
Show InChI InChI=1S/C25H31N5O4/c31-22(29-21(14-23(32)33)19-5-1-11-26-15-19)16-30-13-3-6-18(25(30)34)8-10-20-9-7-17-4-2-12-27-24(17)28-20/h1,5,7,9,11,15,18,21H,2-4,6,8,10,12-14,16H2,(H,27,28)(H,29,31)(H,32,33)/t18?,21-/m0/s1
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n/an/a 1.20n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of rate of ADP-stimulated gel-filtered human platelet aggregation mediated by integrin alphaIIb beta-3 in PLAGGIN assay


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


BindingDB Entry DOI: 10.7270/Q289171X
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))
BDBM50107404
PNG
((S)-3-Pyridin-3-yl-3-[2-(4-5,6,7,8-tetrahydro-[1,8...)
Show SMILES OC(=O)C[C@H](NC(=O)CNC(=O)CCCc1ccc2CCCNc2n1)c1cccnc1
Show InChI InChI=1S/C22H27N5O4/c28-19(7-1-6-17-9-8-15-4-3-11-24-22(15)26-17)25-14-20(29)27-18(12-21(30)31)16-5-2-10-23-13-16/h2,5,8-10,13,18H,1,3-4,6-7,11-12,14H2,(H,24,26)(H,25,28)(H,27,29)(H,30,31)/t18-/m0/s1
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n/an/a 1.30n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of rate of ADP-stimulated gel-filtered human platelet aggregation mediated by integrin alphaIIb beta-3 in PLAGGIN assay


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


BindingDB Entry DOI: 10.7270/Q289171X
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))
BDBM50107401
PNG
((S)-3-(2-{(S)-2-Oxo-3-[2-(5,6,7,8-tetrahydro-[1,8]...)
Show SMILES OC(=O)C[C@H](NC(=O)CN1CC[C@H](CCc2ccc3CCCNc3n2)C1=O)C#C
Show InChI InChI=1S/C21H26N4O4/c1-2-16(12-19(27)28)23-18(26)13-25-11-9-15(21(25)29)6-8-17-7-5-14-4-3-10-22-20(14)24-17/h1,5,7,15-16H,3-4,6,8-13H2,(H,22,24)(H,23,26)(H,27,28)/t15-,16+/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of rate of ADP-stimulated gel-filtered human platelet aggregation mediated by integrin alphaIIb beta-3 in PLAGGIN assay


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


BindingDB Entry DOI: 10.7270/Q289171X
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))
BDBM50134775
PNG
((S)-3-(6-Methoxy-pyridin-3-yl)-3-{2-oxo-3-[3-oxo-3...)
Show SMILES COc1ccc(cn1)[C@H](CC(O)=O)N1CCN(CCC(=O)c2ccc3CCCNc3n2)C1=O
Show InChI InChI=1S/C23H27N5O5/c1-33-20-7-5-16(14-25-20)18(13-21(30)31)28-12-11-27(23(28)32)10-8-19(29)17-6-4-15-3-2-9-24-22(15)26-17/h4-7,14,18H,2-3,8-13H2,1H3,(H,24,26)(H,30,31)/t18-/m0/s1
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n/an/a 3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of alphaV-beta3 integrin binding


J Med Chem 46: 4790-8 (2003)


Article DOI: 10.1021/jm030306r
BindingDB Entry DOI: 10.7270/Q29K49N1
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))
BDBM50135968
PNG
(3-Pyrimidin-5-yl-3-(5-5,6,7,8-tetrahydro-[1,8]naph...)
Show SMILES OC(=O)CC(NC(=O)CCCCc1ccc2CCCNc2n1)c1cncnc1
Show InChI InChI=1S/C20H25N5O3/c26-18(25-17(10-19(27)28)15-11-21-13-22-12-15)6-2-1-5-16-8-7-14-4-3-9-23-20(14)24-16/h7-8,11-13,17H,1-6,9-10H2,(H,23,24)(H,25,26)(H,27,28)
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n/an/a 3.30n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against alpha v beta-3 receptor using scintillation proximity assay (SPAV3)


J Med Chem 47: 4829-37 (2004)


Article DOI: 10.1021/jm049874c
BindingDB Entry DOI: 10.7270/Q2CJ8FQC
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))
BDBM50153028
PNG
((E)-3-(3-Fluoro-phenyl)-9-(5,6,7,8-tetrahydro-[1,8...)
Show SMILES OC(=O)CC(\C=C\CCCCc1ccc2CCCNc2n1)c1cccc(F)c1
Show InChI InChI=1S/C23H27FN2O2/c24-20-10-5-8-18(15-20)19(16-22(27)28)7-3-1-2-4-11-21-13-12-17-9-6-14-25-23(17)26-21/h3,5,7-8,10,12-13,15,19H,1-2,4,6,9,11,14,16H2,(H,25,26)(H,27,28)/b7-3+
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n/an/a 7.20n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against alpha v beta-3 receptor using scintillation proximity assay (SPAV3)


J Med Chem 47: 4829-37 (2004)


Article DOI: 10.1021/jm049874c
BindingDB Entry DOI: 10.7270/Q2CJ8FQC
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))
BDBM50107400
PNG
((S)-3-[2-(4-5,6,7,8-Tetrahydro-[1,8]naphthyridin-2...)
Show SMILES OC(=O)C[C@H](NC(=O)CNC(=O)CCCc1ccc2CCCNc2n1)C#C
Show InChI InChI=1S/C19H24N4O4/c1-2-14(11-18(26)27)22-17(25)12-21-16(24)7-3-6-15-9-8-13-5-4-10-20-19(13)23-15/h1,8-9,14H,3-7,10-12H2,(H,20,23)(H,21,24)(H,22,25)(H,26,27)/t14-/m1/s1
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n/an/a 8.80n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of rate of ADP-stimulated gel-filtered human platelet aggregation mediated by integrin alphaIIb beta-3 in PLAGGIN assay


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


BindingDB Entry DOI: 10.7270/Q289171X
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))
BDBM50107396
PNG
((S)-3-(2-{2-Oxo-3-[2-(5,6,7,8-tetrahydro-[1,8]naph...)
Show SMILES OC(=O)C[C@H](NC(=O)CN1CCN(CCc2ccc3CCCNc3n2)C1=O)c1cccnc1
Show InChI InChI=1S/C23H28N6O4/c30-20(27-19(13-21(31)32)17-4-1-8-24-14-17)15-29-12-11-28(23(29)33)10-7-18-6-5-16-3-2-9-25-22(16)26-18/h1,4-6,8,14,19H,2-3,7,9-13,15H2,(H,25,26)(H,27,30)(H,31,32)/t19-/m0/s1
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n/an/a 12n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of rate of ADP-stimulated gel-filtered human platelet aggregation mediated by integrin alphaIIb beta-3 in PLAGGIN assay


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


BindingDB Entry DOI: 10.7270/Q289171X
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))
BDBM50116974
PNG
((S)-3-(3-Fluoro-phenyl)-3-(5-5,6,7,8-tetrahydro-[1...)
Show SMILES OC(=O)C[C@H](NC(=O)CCCCc1ccc2CCCNc2n1)c1cccc(F)c1
Show InChI InChI=1S/C22H26FN3O3/c23-17-7-3-5-16(13-17)19(14-21(28)29)26-20(27)9-2-1-8-18-11-10-15-6-4-12-24-22(15)25-18/h3,5,7,10-11,13,19H,1-2,4,6,8-9,12,14H2,(H,24,25)(H,26,27)(H,28,29)/t19-/m0/s1
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n/an/a 22.7n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against alpha v beta-3 receptor using scintillation proximity assay (SPAV3)


J Med Chem 47: 4829-37 (2004)


Article DOI: 10.1021/jm049874c
BindingDB Entry DOI: 10.7270/Q2CJ8FQC
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))
BDBM50107405
PNG
(3-[2-(4-5,6,7,8-Tetrahydro-[1,8]naphthyridin-2-yl-...)
Show SMILES OC(=O)CCNC(=O)CNC(=O)CCCc1ccc2CCCNc2n1
Show InChI InChI=1S/C17H24N4O4/c22-14(20-11-15(23)18-10-8-16(24)25)5-1-4-13-7-6-12-3-2-9-19-17(12)21-13/h6-7H,1-5,8-11H2,(H,18,23)(H,19,21)(H,20,22)(H,24,25)
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n/an/a 111n/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)


BindingDB Entry DOI: 10.7270/Q289171X
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))
BDBM50134781
PNG
((S)-3-(6-Methoxy-pyridin-3-yl)-3-{2-oxo-3-[3-(7-ox...)
Show SMILES COc1ccc(cn1)[C@H](CC(O)=O)N1CCN(CCCc2ccc3CCC(=O)Nc3n2)C1=O
Show InChI InChI=1S/C23H27N5O5/c1-33-20-9-6-16(14-24-20)18(13-21(30)31)28-12-11-27(23(28)32)10-2-3-17-7-4-15-5-8-19(29)26-22(15)25-17/h4,6-7,9,14,18H,2-3,5,8,10-13H2,1H3,(H,30,31)(H,25,26,29)/t18-/m0/s1
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n/an/a 141n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of alphaV-beta3 integrin binding


J Med Chem 46: 4790-8 (2003)


Article DOI: 10.1021/jm030306r
BindingDB Entry DOI: 10.7270/Q29K49N1
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50107396
PNG
((S)-3-(2-{2-Oxo-3-[2-(5,6,7,8-tetrahydro-[1,8]naph...)
Show SMILES OC(=O)C[C@H](NC(=O)CN1CCN(CCc2ccc3CCCNc3n2)C1=O)c1cccnc1
Show InChI InChI=1S/C23H28N6O4/c30-20(27-19(13-21(31)32)17-4-1-8-24-14-17)15-29-12-11-28(23(29)33)10-7-18-6-5-16-3-2-9-25-22(16)26-18/h1,4-6,8,14,19H,2-3,7,9-13,15H2,(H,25,26)(H,27,30)(H,31,32)/t19-/m0/s1
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n/an/a 7.10E+3n/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)


BindingDB Entry DOI: 10.7270/Q289171X
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50107399
PNG
((S)-3-(2-{(R)-2-Oxo-3-[2-(5,6,7,8-tetrahydro-[1,8]...)
Show SMILES OC(=O)C[C@H](NC(=O)CN1CC[C@@H](CCc2ccc3CCCNc3n2)C1=O)c1cccnc1
Show InChI InChI=1S/C24H29N5O4/c30-21(28-20(13-22(31)32)18-4-1-10-25-14-18)15-29-12-9-17(24(29)33)6-8-19-7-5-16-3-2-11-26-23(16)27-19/h1,4-5,7,10,14,17,20H,2-3,6,8-9,11-13,15H2,(H,26,27)(H,28,30)(H,31,32)/t17-,20+/m1/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)


BindingDB Entry DOI: 10.7270/Q289171X
More data for this
Ligand-Target Pair
Integrin alpha-V/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)


BindingDB Entry DOI: 10.7270/Q289171X
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50107397
PNG
((S)-3-(2-{(S)-2-Oxo-3-[2-(5,6,7,8-tetrahydro-[1,8]...)
Show SMILES OC(=O)C[C@H](NC(=O)CN1CC[C@H](CCc2ccc3CCCNc3n2)C1=O)c1cccnc1
Show InChI InChI=1S/C24H29N5O4/c30-21(28-20(13-22(31)32)18-4-1-10-25-14-18)15-29-12-9-17(24(29)33)6-8-19-7-5-16-3-2-11-26-23(16)27-19/h1,4-5,7,10,14,17,20H,2-3,6,8-9,11-13,15H2,(H,26,27)(H,28,30)(H,31,32)/t17-,20-/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)


BindingDB Entry DOI: 10.7270/Q289171X
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50107404
PNG
((S)-3-Pyridin-3-yl-3-[2-(4-5,6,7,8-tetrahydro-[1,8...)
Show SMILES OC(=O)C[C@H](NC(=O)CNC(=O)CCCc1ccc2CCCNc2n1)c1cccnc1
Show InChI InChI=1S/C22H27N5O4/c28-19(7-1-6-17-9-8-15-4-3-11-24-22(15)26-17)25-14-20(29)27-18(12-21(30)31)16-5-2-10-23-13-16/h2,5,8-10,13,18H,1,3-4,6-7,11-12,14H2,(H,24,26)(H,25,28)(H,27,29)(H,30,31)/t18-/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 rate of ADP-stimulated gel-filtered human platelet aggregation mediated by integrin alphaIIb beta-3 in PLAGGIN assay


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


BindingDB Entry DOI: 10.7270/Q289171X
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50107403
PNG
((S)-3-(2-{2-Oxo-3-[2-(5,6,7,8-tetrahydro-[1,8]naph...)
Show SMILES OC(=O)C[C@H](NC(=O)CN1CCCC(CCc2ccc3CCCNc3n2)C1=O)c1cccnc1
Show InChI InChI=1S/C25H31N5O4/c31-22(29-21(14-23(32)33)19-5-1-11-26-15-19)16-30-13-3-6-18(25(30)34)8-10-20-9-7-17-4-2-12-27-24(17)28-20/h1,5,7,9,11,15,18,21H,2-4,6,8,10,12-14,16H2,(H,27,28)(H,29,31)(H,32,33)/t18?,21-/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 rate of ADP-stimulated gel-filtered human platelet aggregation mediated by integrin alphaIIb beta-3 in PLAGGIN assay


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


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


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


BindingDB Entry DOI: 10.7270/Q289171X
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50107405
PNG
(3-[2-(4-5,6,7,8-Tetrahydro-[1,8]naphthyridin-2-yl-...)
Show SMILES OC(=O)CCNC(=O)CNC(=O)CCCc1ccc2CCCNc2n1
Show InChI InChI=1S/C17H24N4O4/c22-14(20-11-15(23)18-10-8-16(24)25)5-1-4-13-7-6-12-3-2-9-19-17(12)21-13/h6-7H,1-5,8-11H2,(H,18,23)(H,19,21)(H,20,22)(H,24,25)
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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)


BindingDB Entry DOI: 10.7270/Q289171X
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50107398
PNG
(3-[2-(5-Carbamimidoyl-pentanoylamino)-acetylamino]...)
Show SMILES NC(=N)NCCCCC(=O)NCC(=O)NCCC(O)=O
Show InChI InChI=1S/C11H21N5O4/c12-11(13)15-5-2-1-3-8(17)16-7-9(18)14-6-4-10(19)20/h1-7H2,(H,14,18)(H,16,17)(H,19,20)(H4,12,13,15)
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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)


BindingDB Entry DOI: 10.7270/Q289171X
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))
BDBM50107398
PNG
(3-[2-(5-Carbamimidoyl-pentanoylamino)-acetylamino]...)
Show SMILES NC(=N)NCCCCC(=O)NCC(=O)NCCC(O)=O
Show InChI InChI=1S/C11H21N5O4/c12-11(13)15-5-2-1-3-8(17)16-7-9(18)14-6-4-10(19)20/h1-7H2,(H,14,18)(H,16,17)(H,19,20)(H4,12,13,15)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of rate of ADP-stimulated gel-filtered human platelet aggregation mediated by integrin alphaIIb beta-3 in PLAGGIN assay


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


BindingDB Entry DOI: 10.7270/Q289171X
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50107401
PNG
((S)-3-(2-{(S)-2-Oxo-3-[2-(5,6,7,8-tetrahydro-[1,8]...)
Show SMILES OC(=O)C[C@H](NC(=O)CN1CC[C@H](CCc2ccc3CCCNc3n2)C1=O)C#C
Show InChI InChI=1S/C21H26N4O4/c1-2-16(12-19(27)28)23-18(26)13-25-11-9-15(21(25)29)6-8-17-7-5-14-4-3-10-22-20(14)24-17/h1,5,7,15-16H,3-4,6,8-13H2,(H,22,24)(H,23,26)(H,27,28)/t15-,16+/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 rate of ADP-stimulated gel-filtered human platelet aggregation mediated by integrin alphaIIb beta-3 in PLAGGIN assay


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


BindingDB Entry DOI: 10.7270/Q289171X
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50107400
PNG
((S)-3-[2-(4-5,6,7,8-Tetrahydro-[1,8]naphthyridin-2...)
Show SMILES OC(=O)C[C@H](NC(=O)CNC(=O)CCCc1ccc2CCCNc2n1)C#C
Show InChI InChI=1S/C19H24N4O4/c1-2-14(11-18(26)27)22-17(25)12-21-16(24)7-3-6-15-9-8-13-5-4-10-20-19(13)23-15/h1,8-9,14H,3-7,10-12H2,(H,20,23)(H,21,24)(H,22,25)(H,26,27)/t14-/m1/s1
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PubMed
n/an/a>1.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of rate of ADP-stimulated gel-filtered human platelet aggregation mediated by integrin alphaIIb beta-3 in PLAGGIN assay


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


BindingDB Entry DOI: 10.7270/Q289171X
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50134778
PNG
((S)-3-(6-Methoxy-pyridin-3-yl)-3-{2-oxo-3-[3-(5,6,...)
Show SMILES COc1ccc(cn1)[C@H](CC(O)=O)N1CCN(CCCc2ccc3CCCNc3n2)C1=O
Show InChI InChI=1S/C23H29N5O4/c1-32-20-9-7-17(15-25-20)19(14-21(29)30)28-13-12-27(23(28)31)11-3-5-18-8-6-16-4-2-10-24-22(16)26-18/h6-9,15,19H,2-5,10-14H2,1H3,(H,24,26)(H,29,30)/t19-/m0/s1
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Article
PubMed
n/an/a 3.47E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of alphaIIb-beta3 integrin mediated platelet aggregation


J Med Chem 46: 4790-8 (2003)


Article DOI: 10.1021/jm030306r
BindingDB Entry DOI: 10.7270/Q29K49N1
More data for this
Ligand-Target Pair