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Compile Data Set for Download or QSAR

Found 20 hits Enz. Inhib. hit(s) with all data for entry = 50027899   
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


(Homo sapiens (Human))
BDBM50277112
PNG
(3-[1-Oxo-6-(1,2,3,4-tetrahydro-benzo[4,5]imidazo[1...)
Show SMILES OC(=O)CC(N1CCc2cc(Oc3cccc4n5CCCNc5nc34)ccc2C1=O)c1cccnc1
Show InChI InChI=1S/C27H25N5O4/c33-24(34)15-22(18-4-2-10-28-16-18)31-13-9-17-14-19(7-8-20(17)26(31)35)36-23-6-1-5-21-25(23)30-27-29-11-3-12-32(21)27/h1-2,4-8,10,14,16,22H,3,9,11-13,15H2,(H,29,30)(H,33,34)
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n/an/a 1n/an/an/an/an/an/a



Pharmacopeia, Inc.

Curated by ChEMBL


Assay Description
Binding affinity to human integrin alphavbeta3 receptor by TRF assay


Bioorg Med Chem Lett 19: 352-5 (2008)


Article DOI: 10.1016/j.bmcl.2008.11.074
BindingDB Entry DOI: 10.7270/Q2N016C9
More data for this
Ligand-Target Pair
Integrin alpha-V


(Homo sapiens (Human))
BDBM50277111
PNG
(3-Benzo[1,3]dioxol-5-yl-3-[1-oxo-6-(1,2,3,4-tetrah...)
Show SMILES OC(=O)CC(N1CCc2cc(Oc3cccc4n5CCCNc5nc34)ccc2C1=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C29H26N4O6/c34-26(35)15-22(18-5-8-23-25(14-18)38-16-37-23)32-12-9-17-13-19(6-7-20(17)28(32)36)39-24-4-1-3-21-27(24)31-29-30-10-2-11-33(21)29/h1,3-8,13-14,22H,2,9-12,15-16H2,(H,30,31)(H,34,35)
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n/an/a 2n/an/an/an/an/an/a



Pharmacopeia, Inc.

Curated by ChEMBL


Assay Description
Binding affinity to human integrin alphavbeta3 receptor by TRF assay


Bioorg Med Chem Lett 19: 352-5 (2008)


Article DOI: 10.1016/j.bmcl.2008.11.074
BindingDB Entry DOI: 10.7270/Q2N016C9
More data for this
Ligand-Target Pair
Integrin alpha-V


(Homo sapiens (Human))
BDBM50277112
PNG
(3-[1-Oxo-6-(1,2,3,4-tetrahydro-benzo[4,5]imidazo[1...)
Show SMILES OC(=O)CC(N1CCc2cc(Oc3cccc4n5CCCNc5nc34)ccc2C1=O)c1cccnc1
Show InChI InChI=1S/C27H25N5O4/c33-24(34)15-22(18-4-2-10-28-16-18)31-13-9-17-14-19(7-8-20(17)26(31)35)36-23-6-1-5-21-25(23)30-27-29-11-3-12-32(21)27/h1-2,4-8,10,14,16,22H,3,9,11-13,15H2,(H,29,30)(H,33,34)
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n/an/a 5n/an/an/an/an/an/a



Pharmacopeia, Inc.

Curated by ChEMBL


Assay Description
Binding affinity to human integrin alphavbeta5 receptor by TRF assay


Bioorg Med Chem Lett 19: 352-5 (2008)


Article DOI: 10.1016/j.bmcl.2008.11.074
BindingDB Entry DOI: 10.7270/Q2N016C9
More data for this
Ligand-Target Pair
Integrin alpha-V


(Homo sapiens (Human))
BDBM50277098
PNG
(3-[1-Oxo-6-(1,2,3,4-tetrahydro-benzo[4,5]imidazo[1...)
Show SMILES OC(=O)CCN1CCc2cc(Oc3cccc4n5CCCNc5nc34)ccc2C1=O
Show InChI InChI=1S/C22H22N4O4/c27-19(28)8-12-25-11-7-14-13-15(5-6-16(14)21(25)29)30-18-4-1-3-17-20(18)24-22-23-9-2-10-26(17)22/h1,3-6,13H,2,7-12H2,(H,23,24)(H,27,28)
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n/an/a 7n/an/an/an/an/an/a



Pharmacopeia, Inc.

Curated by ChEMBL


Assay Description
Binding affinity to human integrin alphavbeta3 receptor by TRF assay


Bioorg Med Chem Lett 19: 352-5 (2008)


Article DOI: 10.1016/j.bmcl.2008.11.074
BindingDB Entry DOI: 10.7270/Q2N016C9
More data for this
Ligand-Target Pair
Integrin alpha-V


(Homo sapiens (Human))
BDBM50277111
PNG
(3-Benzo[1,3]dioxol-5-yl-3-[1-oxo-6-(1,2,3,4-tetrah...)
Show SMILES OC(=O)CC(N1CCc2cc(Oc3cccc4n5CCCNc5nc34)ccc2C1=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C29H26N4O6/c34-26(35)15-22(18-5-8-23-25(14-18)38-16-37-23)32-12-9-17-13-19(6-7-20(17)28(32)36)39-24-4-1-3-21-27(24)31-29-30-10-2-11-33(21)29/h1,3-8,13-14,22H,2,9-12,15-16H2,(H,30,31)(H,34,35)
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n/an/a 14n/an/an/an/an/an/a



Pharmacopeia, Inc.

Curated by ChEMBL


Assay Description
Binding affinity to human integrin alphavbeta5 receptor by TRF assay


Bioorg Med Chem Lett 19: 352-5 (2008)


Article DOI: 10.1016/j.bmcl.2008.11.074
BindingDB Entry DOI: 10.7270/Q2N016C9
More data for this
Ligand-Target Pair
Integrin alpha-V


(Homo sapiens (Human))
BDBM50277096
PNG
(3-(6-(2-amino-1-methyl-1H-benzo[d]imidazol-4-yloxy...)
Show SMILES Cn1c(N)nc2c(Oc3ccc4C(=O)N(CCC(O)=O)CCc4c3)cccc12
Show InChI InChI=1S/C20H20N4O4/c1-23-15-3-2-4-16(18(15)22-20(23)21)28-13-5-6-14-12(11-13)7-9-24(19(14)27)10-8-17(25)26/h2-6,11H,7-10H2,1H3,(H2,21,22)(H,25,26)
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n/an/a 39n/an/an/an/an/an/a



Pharmacopeia, Inc.

Curated by ChEMBL


Assay Description
Binding affinity to human integrin alphavbeta3 receptor by TRF assay


Bioorg Med Chem Lett 19: 352-5 (2008)


Article DOI: 10.1016/j.bmcl.2008.11.074
BindingDB Entry DOI: 10.7270/Q2N016C9
More data for this
Ligand-Target Pair
Integrin alpha-IIb


(Homo sapiens (Human))
BDBM50277111
PNG
(3-Benzo[1,3]dioxol-5-yl-3-[1-oxo-6-(1,2,3,4-tetrah...)
Show SMILES OC(=O)CC(N1CCc2cc(Oc3cccc4n5CCCNc5nc34)ccc2C1=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C29H26N4O6/c34-26(35)15-22(18-5-8-23-25(14-18)38-16-37-23)32-12-9-17-13-19(6-7-20(17)28(32)36)39-24-4-1-3-21-27(24)31-29-30-10-2-11-33(21)29/h1,3-8,13-14,22H,2,9-12,15-16H2,(H,30,31)(H,34,35)
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n/an/a 167n/an/an/an/an/an/a



Pharmacopeia, Inc.

Curated by ChEMBL


Assay Description
Binding affinity to human integrin alpha2beta3 receptor by TRF assay


Bioorg Med Chem Lett 19: 352-5 (2008)


Article DOI: 10.1016/j.bmcl.2008.11.074
BindingDB Entry DOI: 10.7270/Q2N016C9
More data for this
Ligand-Target Pair
Integrin alpha-V


(Homo sapiens (Human))
BDBM50277095
PNG
(3-(5-(2-amino-1-methyl-1H-benzo[d]imidazol-4-yloxy...)
Show SMILES Cn1c(N)nc2c(Oc3ccc4C(=O)N(CCC(O)=O)Cc4c3)cccc12
Show InChI InChI=1S/C19H18N4O4/c1-22-14-3-2-4-15(17(14)21-19(22)20)27-12-5-6-13-11(9-12)10-23(18(13)26)8-7-16(24)25/h2-6,9H,7-8,10H2,1H3,(H2,20,21)(H,24,25)
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n/an/a 180n/an/an/an/an/an/a



Pharmacopeia, Inc.

Curated by ChEMBL


Assay Description
Binding affinity to human integrin alphavbeta3 receptor by TRF assay


Bioorg Med Chem Lett 19: 352-5 (2008)


Article DOI: 10.1016/j.bmcl.2008.11.074
BindingDB Entry DOI: 10.7270/Q2N016C9
More data for this
Ligand-Target Pair
Integrin alpha-V


(Homo sapiens (Human))
BDBM50277075
PNG
(3-(4-(2-amino-1-methyl-1H-benzo[d]imidazol-4-yloxy...)
Show SMILES Cn1c(N)nc2c(Oc3ccc(cc3)C(=O)NCCC(O)=O)cccc12
Show InChI InChI=1S/C18H18N4O4/c1-22-13-3-2-4-14(16(13)21-18(22)19)26-12-7-5-11(6-8-12)17(25)20-10-9-15(23)24/h2-8H,9-10H2,1H3,(H2,19,21)(H,20,25)(H,23,24)
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n/an/a 230n/an/an/an/an/an/a



Pharmacopeia, Inc.

Curated by ChEMBL


Assay Description
Binding affinity to human integrin alphavbeta3 receptor by TRF assay


Bioorg Med Chem Lett 19: 352-5 (2008)


Article DOI: 10.1016/j.bmcl.2008.11.074
BindingDB Entry DOI: 10.7270/Q2N016C9
More data for this
Ligand-Target Pair
Integrin alpha-V


(Homo sapiens (Human))
BDBM50277098
PNG
(3-[1-Oxo-6-(1,2,3,4-tetrahydro-benzo[4,5]imidazo[1...)
Show SMILES OC(=O)CCN1CCc2cc(Oc3cccc4n5CCCNc5nc34)ccc2C1=O
Show InChI InChI=1S/C22H22N4O4/c27-19(28)8-12-25-11-7-14-13-15(5-6-16(14)21(25)29)30-18-4-1-3-17-20(18)24-22-23-9-2-10-26(17)22/h1,3-6,13H,2,7-12H2,(H,23,24)(H,27,28)
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n/an/a 310n/an/an/an/an/an/a



Pharmacopeia, Inc.

Curated by ChEMBL


Assay Description
Binding affinity to human integrin alphavbeta5 receptor by TRF assay


Bioorg Med Chem Lett 19: 352-5 (2008)


Article DOI: 10.1016/j.bmcl.2008.11.074
BindingDB Entry DOI: 10.7270/Q2N016C9
More data for this
Ligand-Target Pair
Integrin alpha-IIb


(Homo sapiens (Human))
BDBM50277112
PNG
(3-[1-Oxo-6-(1,2,3,4-tetrahydro-benzo[4,5]imidazo[1...)
Show SMILES OC(=O)CC(N1CCc2cc(Oc3cccc4n5CCCNc5nc34)ccc2C1=O)c1cccnc1
Show InChI InChI=1S/C27H25N5O4/c33-24(34)15-22(18-4-2-10-28-16-18)31-13-9-17-14-19(7-8-20(17)26(31)35)36-23-6-1-5-21-25(23)30-27-29-11-3-12-32(21)27/h1-2,4-8,10,14,16,22H,3,9,11-13,15H2,(H,29,30)(H,33,34)
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n/an/a 323n/an/an/an/an/an/a



Pharmacopeia, Inc.

Curated by ChEMBL


Assay Description
Binding affinity to human integrin alpha2beta3 receptor by TRF assay


Bioorg Med Chem Lett 19: 352-5 (2008)


Article DOI: 10.1016/j.bmcl.2008.11.074
BindingDB Entry DOI: 10.7270/Q2N016C9
More data for this
Ligand-Target Pair
Integrin alpha-V


(Homo sapiens (Human))
BDBM50277097
PNG
(3-(7-(2-amino-1-methyl-1H-benzo[d]imidazol-4-yloxy...)
Show SMILES Cn1c(N)nc2c(Oc3ccc4c(CCCN(CCC(O)=O)C4=O)c3)cccc12
Show InChI InChI=1S/C21H22N4O4/c1-24-16-5-2-6-17(19(16)23-21(24)22)29-14-7-8-15-13(12-14)4-3-10-25(20(15)28)11-9-18(26)27/h2,5-8,12H,3-4,9-11H2,1H3,(H2,22,23)(H,26,27)
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n/an/a 370n/an/an/an/an/an/a



Pharmacopeia, Inc.

Curated by ChEMBL


Assay Description
Binding affinity to human integrin alphavbeta3 receptor by TRF assay


Bioorg Med Chem Lett 19: 352-5 (2008)


Article DOI: 10.1016/j.bmcl.2008.11.074
BindingDB Entry DOI: 10.7270/Q2N016C9
More data for this
Ligand-Target Pair
Integrin alpha-V


(Homo sapiens (Human))
BDBM50277096
PNG
(3-(6-(2-amino-1-methyl-1H-benzo[d]imidazol-4-yloxy...)
Show SMILES Cn1c(N)nc2c(Oc3ccc4C(=O)N(CCC(O)=O)CCc4c3)cccc12
Show InChI InChI=1S/C20H20N4O4/c1-23-15-3-2-4-16(18(15)22-20(23)21)28-13-5-6-14-12(11-13)7-9-24(19(14)27)10-8-17(25)26/h2-6,11H,7-10H2,1H3,(H2,21,22)(H,25,26)
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n/an/a 600n/an/an/an/an/an/a



Pharmacopeia, Inc.

Curated by ChEMBL


Assay Description
Binding affinity to human integrin alphavbeta5 receptor by TRF assay


Bioorg Med Chem Lett 19: 352-5 (2008)


Article DOI: 10.1016/j.bmcl.2008.11.074
BindingDB Entry DOI: 10.7270/Q2N016C9
More data for this
Ligand-Target Pair
Integrin alpha-V


(Homo sapiens (Human))
BDBM50277075
PNG
(3-(4-(2-amino-1-methyl-1H-benzo[d]imidazol-4-yloxy...)
Show SMILES Cn1c(N)nc2c(Oc3ccc(cc3)C(=O)NCCC(O)=O)cccc12
Show InChI InChI=1S/C18H18N4O4/c1-22-13-3-2-4-14(16(13)21-18(22)19)26-12-7-5-11(6-8-12)17(25)20-10-9-15(23)24/h2-8H,9-10H2,1H3,(H2,19,21)(H,20,25)(H,23,24)
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n/an/a 2.05E+3n/an/an/an/an/an/a



Pharmacopeia, Inc.

Curated by ChEMBL


Assay Description
Binding affinity to human integrin alphavbeta5 receptor by TRF assay


Bioorg Med Chem Lett 19: 352-5 (2008)


Article DOI: 10.1016/j.bmcl.2008.11.074
BindingDB Entry DOI: 10.7270/Q2N016C9
More data for this
Ligand-Target Pair
Integrin alpha-V


(Homo sapiens (Human))
BDBM50277097
PNG
(3-(7-(2-amino-1-methyl-1H-benzo[d]imidazol-4-yloxy...)
Show SMILES Cn1c(N)nc2c(Oc3ccc4c(CCCN(CCC(O)=O)C4=O)c3)cccc12
Show InChI InChI=1S/C21H22N4O4/c1-24-16-5-2-6-17(19(16)23-21(24)22)29-14-7-8-15-13(12-14)4-3-10-25(20(15)28)11-9-18(26)27/h2,5-8,12H,3-4,9-11H2,1H3,(H2,22,23)(H,26,27)
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n/an/a 4.30E+3n/an/an/an/an/an/a



Pharmacopeia, Inc.

Curated by ChEMBL


Assay Description
Binding affinity to human integrin alphavbeta5 receptor by TRF assay


Bioorg Med Chem Lett 19: 352-5 (2008)


Article DOI: 10.1016/j.bmcl.2008.11.074
BindingDB Entry DOI: 10.7270/Q2N016C9
More data for this
Ligand-Target Pair
Integrin alpha-V


(Homo sapiens (Human))
BDBM50277095
PNG
(3-(5-(2-amino-1-methyl-1H-benzo[d]imidazol-4-yloxy...)
Show SMILES Cn1c(N)nc2c(Oc3ccc4C(=O)N(CCC(O)=O)Cc4c3)cccc12
Show InChI InChI=1S/C19H18N4O4/c1-22-14-3-2-4-15(17(14)21-19(22)20)27-12-5-6-13-11(9-12)10-23(18(13)26)8-7-16(24)25/h2-6,9H,7-8,10H2,1H3,(H2,20,21)(H,24,25)
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n/an/a 4.80E+3n/an/an/an/an/an/a



Pharmacopeia, Inc.

Curated by ChEMBL


Assay Description
Binding affinity to human integrin alphavbeta5 receptor by TRF assay


Bioorg Med Chem Lett 19: 352-5 (2008)


Article DOI: 10.1016/j.bmcl.2008.11.074
BindingDB Entry DOI: 10.7270/Q2N016C9
More data for this
Ligand-Target Pair
Integrin alpha-IIb


(Homo sapiens (Human))
BDBM50277098
PNG
(3-[1-Oxo-6-(1,2,3,4-tetrahydro-benzo[4,5]imidazo[1...)
Show SMILES OC(=O)CCN1CCc2cc(Oc3cccc4n5CCCNc5nc34)ccc2C1=O
Show InChI InChI=1S/C22H22N4O4/c27-19(28)8-12-25-11-7-14-13-15(5-6-16(14)21(25)29)30-18-4-1-3-17-20(18)24-22-23-9-2-10-26(17)22/h1,3-6,13H,2,7-12H2,(H,23,24)(H,27,28)
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n/an/a 6.30E+3n/an/an/an/an/an/a



Pharmacopeia, Inc.

Curated by ChEMBL


Assay Description
Binding affinity to human integrin alpha2beta3 receptor by TRF assay


Bioorg Med Chem Lett 19: 352-5 (2008)


Article DOI: 10.1016/j.bmcl.2008.11.074
BindingDB Entry DOI: 10.7270/Q2N016C9
More data for this
Ligand-Target Pair
Integrin alpha-IIb


(Homo sapiens (Human))
BDBM50277097
PNG
(3-(7-(2-amino-1-methyl-1H-benzo[d]imidazol-4-yloxy...)
Show SMILES Cn1c(N)nc2c(Oc3ccc4c(CCCN(CCC(O)=O)C4=O)c3)cccc12
Show InChI InChI=1S/C21H22N4O4/c1-24-16-5-2-6-17(19(16)23-21(24)22)29-14-7-8-15-13(12-14)4-3-10-25(20(15)28)11-9-18(26)27/h2,5-8,12H,3-4,9-11H2,1H3,(H2,22,23)(H,26,27)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Pharmacopeia, Inc.

Curated by ChEMBL


Assay Description
Binding affinity to human integrin alpha2beta3 receptor by TRF assay


Bioorg Med Chem Lett 19: 352-5 (2008)


Article DOI: 10.1016/j.bmcl.2008.11.074
BindingDB Entry DOI: 10.7270/Q2N016C9
More data for this
Ligand-Target Pair
Integrin alpha-IIb


(Homo sapiens (Human))
BDBM50277095
PNG
(3-(5-(2-amino-1-methyl-1H-benzo[d]imidazol-4-yloxy...)
Show SMILES Cn1c(N)nc2c(Oc3ccc4C(=O)N(CCC(O)=O)Cc4c3)cccc12
Show InChI InChI=1S/C19H18N4O4/c1-22-14-3-2-4-15(17(14)21-19(22)20)27-12-5-6-13-11(9-12)10-23(18(13)26)8-7-16(24)25/h2-6,9H,7-8,10H2,1H3,(H2,20,21)(H,24,25)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Pharmacopeia, Inc.

Curated by ChEMBL


Assay Description
Binding affinity to human integrin alpha2beta3 receptor by TRF assay


Bioorg Med Chem Lett 19: 352-5 (2008)


Article DOI: 10.1016/j.bmcl.2008.11.074
BindingDB Entry DOI: 10.7270/Q2N016C9
More data for this
Ligand-Target Pair
Integrin alpha-IIb


(Homo sapiens (Human))
BDBM50277096
PNG
(3-(6-(2-amino-1-methyl-1H-benzo[d]imidazol-4-yloxy...)
Show SMILES Cn1c(N)nc2c(Oc3ccc4C(=O)N(CCC(O)=O)CCc4c3)cccc12
Show InChI InChI=1S/C20H20N4O4/c1-23-15-3-2-4-16(18(15)22-20(23)21)28-13-5-6-14-12(11-13)7-9-24(19(14)27)10-8-17(25)26/h2-6,11H,7-10H2,1H3,(H2,21,22)(H,25,26)
PDB

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antibodypedia
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PC sid
UniChem

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Article
PubMed
n/an/a>1.00E+4n/an/an/an/an/an/a



Pharmacopeia, Inc.

Curated by ChEMBL


Assay Description
Binding affinity to human integrin alpha2beta3 receptor by TRF assay


Bioorg Med Chem Lett 19: 352-5 (2008)


Article DOI: 10.1016/j.bmcl.2008.11.074
BindingDB Entry DOI: 10.7270/Q2N016C9
More data for this
Ligand-Target Pair