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Compile Data Set for Download or QSAR

Found 223 hits with Last Name = 'masucci' and Initial = 'j'   
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))		BDBM50155810
PNG
((R)-3-(6-Methoxy-pyridin-3-yl)-4-[1-(3-5,6,7,8-tet...)
Show SMILES COc1ccc(cn1)[C@H](CC1CCN(CC1)C(=O)CCc1ccc2CCCNc2n1)CC(O)=O
Show InChI InChI=1S/C26H34N4O4/c1-34-23-8-5-20(17-28-23)21(16-25(32)33)15-18-10-13-30(14-11-18)24(31)9-7-22-6-4-19-3-2-12-27-26(19)29-22/h4-6,8,17-18,21H,2-3,7,9-16H2,1H3,(H,27,29)(H,32,33)/t21-/m1/s1
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n/an/a 0.400n/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research & Development

Curated by ChEMBL


Assay Description
Inhibitory concentration for human vitronectin binding to immobilized alphaV-beta3 integrin

Bioorg Med Chem Lett 14: 5937-41 (2004)


Article DOI: 10.1016/j.bmcl.2004.08.067
BindingDB Entry DOI: 10.7270/Q2DZ07S6
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))		BDBM50155806
PNG
((S)-3-Quinolin-3-yl-3-[1-(4-5,6,7,8-tetrahydro-[1,...)
Show SMILES OC(=O)C[C@@H](C1CCN(CC1)C(=O)CCCc1ccc2CCCNc2n1)c1cnc2ccccc2c1
Show InChI InChI=1S/C29H34N4O3/c34-27(9-3-7-24-11-10-21-6-4-14-30-29(21)32-24)33-15-12-20(13-16-33)25(18-28(35)36)23-17-22-5-1-2-8-26(22)31-19-23/h1-2,5,8,10-11,17,19-20,25H,3-4,6-7,9,12-16,18H2,(H,30,32)(H,35,36)/t25-/m0/s1
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Johnson & Johnson Pharmaceutical Research & Development

Curated by ChEMBL


Assay Description
Inhibitory concentration for human vitronectin binding to immobilized alphaV-beta3 integrin

Bioorg Med Chem Lett 14: 5937-41 (2004)


Article DOI: 10.1016/j.bmcl.2004.08.067
BindingDB Entry DOI: 10.7270/Q2DZ07S6
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))		BDBM50155810
PNG
((R)-3-(6-Methoxy-pyridin-3-yl)-4-[1-(3-5,6,7,8-tet...)
Show SMILES COc1ccc(cn1)[C@H](CC1CCN(CC1)C(=O)CCc1ccc2CCCNc2n1)CC(O)=O
Show InChI InChI=1S/C26H34N4O4/c1-34-23-8-5-20(17-28-23)21(16-25(32)33)15-18-10-13-30(14-11-18)24(31)9-7-22-6-4-19-3-2-12-27-26(19)29-22/h4-6,8,17-18,21H,2-3,7,9-16H2,1H3,(H,27,29)(H,32,33)/t21-/m1/s1
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Johnson & Johnson Pharmaceutical Research & Development

Curated by ChEMBL


Assay Description
Inhibitory concentration for human vitronectin binding to immobilized alphaV-beta3 integrin

Bioorg Med Chem Lett 14: 5937-41 (2004)


Article DOI: 10.1016/j.bmcl.2004.08.067
BindingDB Entry DOI: 10.7270/Q2DZ07S6
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))		BDBM50155810
PNG
((R)-3-(6-Methoxy-pyridin-3-yl)-4-[1-(3-5,6,7,8-tet...)
Show SMILES COc1ccc(cn1)[C@H](CC1CCN(CC1)C(=O)CCc1ccc2CCCNc2n1)CC(O)=O
Show InChI InChI=1S/C26H34N4O4/c1-34-23-8-5-20(17-28-23)21(16-25(32)33)15-18-10-13-30(14-11-18)24(31)9-7-22-6-4-19-3-2-12-27-26(19)29-22/h4-6,8,17-18,21H,2-3,7,9-16H2,1H3,(H,27,29)(H,32,33)/t21-/m1/s1
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Johnson & Johnson Pharmaceutical Research & Development

Curated by ChEMBL


Assay Description
Inhibitory concentration for human vitronectin binding to immobilized alphaV-beta3 integrin

Bioorg Med Chem Lett 14: 5937-41 (2004)


Article DOI: 10.1016/j.bmcl.2004.08.067
BindingDB Entry DOI: 10.7270/Q2DZ07S6
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))		BDBM50155813
PNG
((R)-3-Quinolin-3-yl-4-[1-(3-5,6,7,8-tetrahydro-[1,...)
Show SMILES OC(=O)C[C@@H](CC1CCN(CC1)C(=O)CCc1ccc2CCCNc2n1)c1cnc2ccccc2c1
Show InChI InChI=1S/C29H34N4O3/c34-27(10-9-25-8-7-21-5-3-13-30-29(21)32-25)33-14-11-20(12-15-33)16-23(18-28(35)36)24-17-22-4-1-2-6-26(22)31-19-24/h1-2,4,6-8,17,19-20,23H,3,5,9-16,18H2,(H,30,32)(H,35,36)/t23-/m1/s1
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Johnson & Johnson Pharmaceutical Research & Development

Curated by ChEMBL


Assay Description
Inhibitory concentration for human vitronectin binding to immobilized alphaV-beta3 integrin

Bioorg Med Chem Lett 14: 5937-41 (2004)


Article DOI: 10.1016/j.bmcl.2004.08.067
BindingDB Entry DOI: 10.7270/Q2DZ07S6
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))		BDBM50155809
PNG
((R)-4-[1-(3-5,6,7,8-Tetrahydro-[1,8]naphthyridin-2...)
Show SMILES OC(=O)C[C@@H](CC1CCN(CC1)C(=O)CCc1ccc2CCCNc2n1)c1cnc2CCCCc2c1
Show InChI InChI=1S/C29H38N4O3/c34-27(10-9-25-8-7-21-5-3-13-30-29(21)32-25)33-14-11-20(12-15-33)16-23(18-28(35)36)24-17-22-4-1-2-6-26(22)31-19-24/h7-8,17,19-20,23H,1-6,9-16,18H2,(H,30,32)(H,35,36)/t23-/m1/s1
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Johnson & Johnson Pharmaceutical Research & Development

Curated by ChEMBL


Assay Description
Inhibitory concentration for human vitronectin binding to immobilized alphaV-beta3 integrin

Bioorg Med Chem Lett 14: 5937-41 (2004)


Article DOI: 10.1016/j.bmcl.2004.08.067
BindingDB Entry DOI: 10.7270/Q2DZ07S6
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))		BDBM50155808
PNG
((S)-3-[1-(4-5,6,7,8-Tetrahydro-[1,8]naphthyridin-2...)
Show SMILES OC(=O)C[C@@H](C1CCN(CC1)C(=O)CCCc1ccc2CCCNc2n1)C1CNc2ccccc2C1
Show InChI InChI=1S/C29H38N4O3/c34-27(9-3-7-24-11-10-21-6-4-14-30-29(21)32-24)33-15-12-20(13-16-33)25(18-28(35)36)23-17-22-5-1-2-8-26(22)31-19-23/h1-2,5,8,10-11,20,23,25,31H,3-4,6-7,9,12-19H2,(H,30,32)(H,35,36)/t23?,25-/m0/s1
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Johnson & Johnson Pharmaceutical Research & Development

Curated by ChEMBL


Assay Description
Inhibitory concentration for human vitronectin binding to immobilized alphaV-beta3 integrin

Bioorg Med Chem Lett 14: 5937-41 (2004)


Article DOI: 10.1016/j.bmcl.2004.08.067
BindingDB Entry DOI: 10.7270/Q2DZ07S6
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-7


(Homo sapiens (Human))		BDBM16812
PNG
((2S)-2-[(2,6-dichlorophenyl)formamido]-3-[4-(5-eth...)
Show SMILES CCOc1cnn(C)c(=O)c1-c1ccc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(O)=O)cc1 |r|
Show InChI InChI=1S/C23H21Cl2N3O5/c1-3-33-18-12-26-28(2)22(30)19(18)14-9-7-13(8-10-14)11-17(23(31)32)27-21(29)20-15(24)5-4-6-16(20)25/h4-10,12,17H,3,11H2,1-2H3,(H,27,29)(H,31,32)/t17-/m0/s1
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Johnson & Johnson Pharmaceutical



Assay Description
M2 anti-FLAG antibody coated 96-well plates were coated with recombinant FLAG-hMAdCAM-1 contained in Dulbecco PBS. The compounds to be tested were ad...

J Med Chem 49: 3402-11 (2006)


Article DOI: 10.1021/jm060031q
BindingDB Entry DOI: 10.7270/Q2Z60M9V
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-7


(Homo sapiens (Human))		BDBM16817
PNG
((2S)-2-[(2,6-dichlorophenyl)formamido]-3-{4-[5-(2-...)
Show SMILES Cn1ncc(OCCO)c(-c2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(O)=O)cc2)c1=O |r|
Show InChI InChI=1S/C23H21Cl2N3O6/c1-28-22(31)19(18(12-26-28)34-10-9-29)14-7-5-13(6-8-14)11-17(23(32)33)27-21(30)20-15(24)3-2-4-16(20)25/h2-8,12,17,29H,9-11H2,1H3,(H,27,30)(H,32,33)/t17-/m0/s1
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Johnson & Johnson Pharmaceutical



Assay Description
M2 anti-FLAG antibody coated 96-well plates were coated with recombinant FLAG-hMAdCAM-1 contained in Dulbecco PBS. The compounds to be tested were ad...

J Med Chem 49: 3402-11 (2006)


Article DOI: 10.1021/jm060031q
BindingDB Entry DOI: 10.7270/Q2Z60M9V
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-7


(Homo sapiens (Human))		BDBM16810
PNG
((2S)-2-[(2,6-dichlorophenyl)formamido]-3-(4-{5-met...)
Show SMILES COc1cnn(CCN2CCOCC2)c(=O)c1-c1ccc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(O)=O)cc1 |r|
Show InChI InChI=1S/C27H28Cl2N4O6/c1-38-22-16-30-33(10-9-32-11-13-39-14-12-32)26(35)23(22)18-7-5-17(6-8-18)15-21(27(36)37)31-25(34)24-19(28)3-2-4-20(24)29/h2-8,16,21H,9-15H2,1H3,(H,31,34)(H,36,37)/t21-/m0/s1
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Johnson & Johnson Pharmaceutical



Assay Description
M2 anti-FLAG antibody coated 96-well plates were coated with recombinant FLAG-hMAdCAM-1 contained in Dulbecco PBS. The compounds to be tested were ad...

J Med Chem 49: 3402-11 (2006)


Article DOI: 10.1021/jm060031q
BindingDB Entry DOI: 10.7270/Q2Z60M9V
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-7


(Homo sapiens (Human))		BDBM16809
PNG
((2S)-2-[(2,6-dichlorophenyl)formamido]-3-{4-[2-(2-...)
Show SMILES COc1cnn(CCO)c(=O)c1-c1ccc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(O)=O)cc1 |r|
Show InChI InChI=1S/C23H21Cl2N3O6/c1-34-18-12-26-28(9-10-29)22(31)19(18)14-7-5-13(6-8-14)11-17(23(32)33)27-21(30)20-15(24)3-2-4-16(20)25/h2-8,12,17,29H,9-11H2,1H3,(H,27,30)(H,32,33)/t17-/m0/s1
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Johnson & Johnson Pharmaceutical



Assay Description
M2 anti-FLAG antibody coated 96-well plates were coated with recombinant FLAG-hMAdCAM-1 contained in Dulbecco PBS. The compounds to be tested were ad...

J Med Chem 49: 3402-11 (2006)


Article DOI: 10.1021/jm060031q
BindingDB Entry DOI: 10.7270/Q2Z60M9V
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-5


(Homo sapiens (Human))		BDBM50155813
PNG
((R)-3-Quinolin-3-yl-4-[1-(3-5,6,7,8-tetrahydro-[1,...)
Show SMILES OC(=O)C[C@@H](CC1CCN(CC1)C(=O)CCc1ccc2CCCNc2n1)c1cnc2ccccc2c1
Show InChI InChI=1S/C29H34N4O3/c34-27(10-9-25-8-7-21-5-3-13-30-29(21)32-25)33-14-11-20(12-15-33)16-23(18-28(35)36)24-17-22-4-1-2-6-26(22)31-19-24/h1-2,4,6-8,17,19-20,23H,3,5,9-16,18H2,(H,30,32)(H,35,36)/t23-/m1/s1
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Johnson & Johnson Pharmaceutical Research & Development

Curated by ChEMBL


Assay Description
Inhibitory concentration for human vitronectin binding to immobilized alphaV-beta5 integrin

Bioorg Med Chem Lett 14: 5937-41 (2004)


Article DOI: 10.1016/j.bmcl.2004.08.067
BindingDB Entry DOI: 10.7270/Q2DZ07S6
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))		BDBM50155814
PNG
(4-[1-(3-5,6,7,8-Tetrahydro-[1,8]naphthyridin-2-yl-...)
Show SMILES OC(=O)CC(CC1CCN(CC1)C(=O)CCc1ccc2CCCNc2n1)C1CNc2ccccc2C1
Show InChI InChI=1S/C29H38N4O3/c34-27(10-9-25-8-7-21-5-3-13-30-29(21)32-25)33-14-11-20(12-15-33)16-23(18-28(35)36)24-17-22-4-1-2-6-26(22)31-19-24/h1-2,4,6-8,20,23-24,31H,3,5,9-19H2,(H,30,32)(H,35,36)
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Johnson & Johnson Pharmaceutical Research & Development

Curated by ChEMBL


Assay Description
Inhibitory concentration for human vitronectin binding to immobilized alphaV-beta3 integrin

Bioorg Med Chem Lett 14: 5937-41 (2004)


Article DOI: 10.1016/j.bmcl.2004.08.067
BindingDB Entry DOI: 10.7270/Q2DZ07S6
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))		BDBM50155812
PNG
((S)-3-Quinolin-3-yl-3-{[1-(3-5,6,7,8-tetrahydro-[1...)
Show SMILES OC(=O)C[C@H](NC(=O)C1CCN(CC1)C(=O)CCc1ccc2CCCNc2n1)c1cnc2ccccc2c1
Show InChI InChI=1S/C29H33N5O4/c35-26(10-9-23-8-7-19-5-3-13-30-28(19)32-23)34-14-11-20(12-15-34)29(38)33-25(17-27(36)37)22-16-21-4-1-2-6-24(21)31-18-22/h1-2,4,6-8,16,18,20,25H,3,5,9-15,17H2,(H,30,32)(H,33,38)(H,36,37)/t25-/m0/s1
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Johnson & Johnson Pharmaceutical Research & Development

Curated by ChEMBL


Assay Description
Inhibitory concentration for human vitronectin binding to immobilized alphaV-beta3 integrin

Bioorg Med Chem Lett 14: 5937-41 (2004)


Article DOI: 10.1016/j.bmcl.2004.08.067
BindingDB Entry DOI: 10.7270/Q2DZ07S6
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-5


(Homo sapiens (Human))		BDBM50155810
PNG
((R)-3-(6-Methoxy-pyridin-3-yl)-4-[1-(3-5,6,7,8-tet...)
Show SMILES COc1ccc(cn1)[C@H](CC1CCN(CC1)C(=O)CCc1ccc2CCCNc2n1)CC(O)=O
Show InChI InChI=1S/C26H34N4O4/c1-34-23-8-5-20(17-28-23)21(16-25(32)33)15-18-10-13-30(14-11-18)24(31)9-7-22-6-4-19-3-2-12-27-26(19)29-22/h4-6,8,17-18,21H,2-3,7,9-16H2,1H3,(H,27,29)(H,32,33)/t21-/m1/s1
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Johnson & Johnson Pharmaceutical Research & Development

Curated by ChEMBL


Assay Description
Inhibitory concentration for human vitronectin binding to immobilized alphaV-beta5 integrin

Bioorg Med Chem Lett 14: 5937-41 (2004)


Article DOI: 10.1016/j.bmcl.2004.08.067
BindingDB Entry DOI: 10.7270/Q2DZ07S6
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-5


(Homo sapiens (Human))		BDBM50155810
PNG
((R)-3-(6-Methoxy-pyridin-3-yl)-4-[1-(3-5,6,7,8-tet...)
Show SMILES COc1ccc(cn1)[C@H](CC1CCN(CC1)C(=O)CCc1ccc2CCCNc2n1)CC(O)=O
Show InChI InChI=1S/C26H34N4O4/c1-34-23-8-5-20(17-28-23)21(16-25(32)33)15-18-10-13-30(14-11-18)24(31)9-7-22-6-4-19-3-2-12-27-26(19)29-22/h4-6,8,17-18,21H,2-3,7,9-16H2,1H3,(H,27,29)(H,32,33)/t21-/m1/s1
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Johnson & Johnson Pharmaceutical Research & Development

Curated by ChEMBL


Assay Description
Inhibitory concentration for human vitronectin binding to immobilized alphaV-beta5 integrin

Bioorg Med Chem Lett 14: 5937-41 (2004)


Article DOI: 10.1016/j.bmcl.2004.08.067
BindingDB Entry DOI: 10.7270/Q2DZ07S6
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))		BDBM50155809
PNG
((R)-4-[1-(3-5,6,7,8-Tetrahydro-[1,8]naphthyridin-2...)
Show SMILES OC(=O)C[C@@H](CC1CCN(CC1)C(=O)CCc1ccc2CCCNc2n1)c1cnc2CCCCc2c1
Show InChI InChI=1S/C29H38N4O3/c34-27(10-9-25-8-7-21-5-3-13-30-29(21)32-25)33-14-11-20(12-15-33)16-23(18-28(35)36)24-17-22-4-1-2-6-26(22)31-19-24/h7-8,17,19-20,23H,1-6,9-16,18H2,(H,30,32)(H,35,36)/t23-/m1/s1
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n/an/a 2.70n/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research & Development

Curated by ChEMBL


Assay Description
Inhibitory concentration for human vitronectin binding to immobilized alphaV-beta3 integrin

Bioorg Med Chem Lett 14: 5937-41 (2004)


Article DOI: 10.1016/j.bmcl.2004.08.067
BindingDB Entry DOI: 10.7270/Q2DZ07S6
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-5


(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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n/an/a 2.90n/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research & Development

Curated by ChEMBL


Assay Description
Inhibitory concentration for human vitronectin binding to immobilized alphaV-beta5 integrin

Bioorg Med Chem Lett 14: 5937-41 (2004)


Article DOI: 10.1016/j.bmcl.2004.08.067
BindingDB Entry DOI: 10.7270/Q2DZ07S6
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-7


(Homo sapiens (Human))		BDBM16802
PNG
((2S)-2-[(2,6-dichlorophenyl)formamido]-3-[4-(5-met...)
Show SMILES COc1cnn(C)c(=O)c1-c1ccc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(O)=O)cc1 |r|
Show InChI InChI=1S/C22H19Cl2N3O5/c1-27-21(29)18(17(32-2)11-25-27)13-8-6-12(7-9-13)10-16(22(30)31)26-20(28)19-14(23)4-3-5-15(19)24/h3-9,11,16H,10H2,1-2H3,(H,26,28)(H,30,31)/t16-/m0/s1
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n/an/a 3n/an/an/an/an/a4



Johnson & Johnson Pharmaceutical



Assay Description
M2 anti-FLAG antibody coated 96-well plates were coated with recombinant FLAG-hMAdCAM-1 contained in Dulbecco PBS. The compounds to be tested were ad...

J Med Chem 49: 3402-11 (2006)


Article DOI: 10.1021/jm060031q
BindingDB Entry DOI: 10.7270/Q2Z60M9V
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-7


(Homo sapiens (Human))		BDBM16818
PNG
((2S)-2-[(2,6-dichlorophenyl)formamido]-3-(4-{2-met...)
Show SMILES Cn1ncc(OCCN2CCOCC2)c(-c2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(O)=O)cc2)c1=O |r|
Show InChI InChI=1S/C27H28Cl2N4O6/c1-32-26(35)23(22(16-30-32)39-14-11-33-9-12-38-13-10-33)18-7-5-17(6-8-18)15-21(27(36)37)31-25(34)24-19(28)3-2-4-20(24)29/h2-8,16,21H,9-15H2,1H3,(H,31,34)(H,36,37)/t21-/m0/s1
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n/an/a 3n/an/an/an/an/a4



Johnson & Johnson Pharmaceutical



Assay Description
M2 anti-FLAG antibody coated 96-well plates were coated with recombinant FLAG-hMAdCAM-1 contained in Dulbecco PBS. The compounds to be tested were ad...

J Med Chem 49: 3402-11 (2006)


Article DOI: 10.1021/jm060031q
BindingDB Entry DOI: 10.7270/Q2Z60M9V
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-7


(Homo sapiens (Human))		BDBM16816
PNG
((2S)-2-[(2,6-dichlorophenyl)formamido]-3-{4-[2-met...)
Show SMILES Cn1ncc(N2CCOCC2)c(-c2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(O)=O)cc2)c1=O |r|
Show InChI InChI=1S/C25H24Cl2N4O5/c1-30-24(33)21(20(14-28-30)31-9-11-36-12-10-31)16-7-5-15(6-8-16)13-19(25(34)35)29-23(32)22-17(26)3-2-4-18(22)27/h2-8,14,19H,9-13H2,1H3,(H,29,32)(H,34,35)/t19-/m0/s1
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n/an/a 3n/an/an/an/an/a4



Johnson & Johnson Pharmaceutical



Assay Description
M2 anti-FLAG antibody coated 96-well plates were coated with recombinant FLAG-hMAdCAM-1 contained in Dulbecco PBS. The compounds to be tested were ad...

J Med Chem 49: 3402-11 (2006)


Article DOI: 10.1021/jm060031q
BindingDB Entry DOI: 10.7270/Q2Z60M9V
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-5


(Homo sapiens (Human))		BDBM50155810
PNG
((R)-3-(6-Methoxy-pyridin-3-yl)-4-[1-(3-5,6,7,8-tet...)
Show SMILES COc1ccc(cn1)[C@H](CC1CCN(CC1)C(=O)CCc1ccc2CCCNc2n1)CC(O)=O
Show InChI InChI=1S/C26H34N4O4/c1-34-23-8-5-20(17-28-23)21(16-25(32)33)15-18-10-13-30(14-11-18)24(31)9-7-22-6-4-19-3-2-12-27-26(19)29-22/h4-6,8,17-18,21H,2-3,7,9-16H2,1H3,(H,27,29)(H,32,33)/t21-/m1/s1
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n/an/a 3.10n/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research & Development

Curated by ChEMBL


Assay Description
Inhibitory concentration for human vitronectin binding to immobilized alphaV-beta5 integrin

Bioorg Med Chem Lett 14: 5937-41 (2004)


Article DOI: 10.1016/j.bmcl.2004.08.067
BindingDB Entry DOI: 10.7270/Q2DZ07S6
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))		BDBM50155811
PNG
((S)-3-({1-[4-(4,5-Dihydro-1H-imidazol-2-ylamino)-b...)
Show SMILES OC(=O)C[C@H](NC(=O)C1CCN(CC1)C(=O)CCCNC1=NCCN1)c1cnc2ccccc2c1 |t:21|
Show InChI InChI=1S/C25H32N6O4/c32-22(6-3-9-26-25-27-10-11-28-25)31-12-7-17(8-13-31)24(35)30-21(15-23(33)34)19-14-18-4-1-2-5-20(18)29-16-19/h1-2,4-5,14,16-17,21H,3,6-13,15H2,(H,30,35)(H,33,34)(H2,26,27,28)/t21-/m0/s1
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n/an/a 3.60n/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research & Development

Curated by ChEMBL


Assay Description
Inhibitory concentration for human vitronectin binding to immobilized alphaV-beta3 integrin

Bioorg Med Chem Lett 14: 5937-41 (2004)


Article DOI: 10.1016/j.bmcl.2004.08.067
BindingDB Entry DOI: 10.7270/Q2DZ07S6
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))		BDBM50155808
PNG
((S)-3-[1-(4-5,6,7,8-Tetrahydro-[1,8]naphthyridin-2...)
Show SMILES OC(=O)C[C@@H](C1CCN(CC1)C(=O)CCCc1ccc2CCCNc2n1)C1CNc2ccccc2C1
Show InChI InChI=1S/C29H38N4O3/c34-27(9-3-7-24-11-10-21-6-4-14-30-29(21)32-24)33-15-12-20(13-16-33)25(18-28(35)36)23-17-22-5-1-2-8-26(22)31-19-23/h1-2,5,8,10-11,20,23,25,31H,3-4,6-7,9,12-19H2,(H,30,32)(H,35,36)/t23?,25-/m0/s1
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n/an/a 3.70n/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research & Development

Curated by ChEMBL


Assay Description
Inhibitory concentration for human vitronectin binding to immobilized alphaV-beta3 integrin

Bioorg Med Chem Lett 14: 5937-41 (2004)


Article DOI: 10.1016/j.bmcl.2004.08.067
BindingDB Entry DOI: 10.7270/Q2DZ07S6
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))		BDBM50155808
PNG
((S)-3-[1-(4-5,6,7,8-Tetrahydro-[1,8]naphthyridin-2...)
Show SMILES OC(=O)C[C@@H](C1CCN(CC1)C(=O)CCCc1ccc2CCCNc2n1)C1CNc2ccccc2C1
Show InChI InChI=1S/C29H38N4O3/c34-27(9-3-7-24-11-10-21-6-4-14-30-29(21)32-24)33-15-12-20(13-16-33)25(18-28(35)36)23-17-22-5-1-2-8-26(22)31-19-23/h1-2,5,8,10-11,20,23,25,31H,3-4,6-7,9,12-19H2,(H,30,32)(H,35,36)/t23?,25-/m0/s1
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n/an/a 3.70n/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research & Development

Curated by ChEMBL


Assay Description
Inhibitory concentration for human vitronectin binding to immobilized alphaV-beta3 integrin

Bioorg Med Chem Lett 14: 5937-41 (2004)


Article DOI: 10.1016/j.bmcl.2004.08.067
BindingDB Entry DOI: 10.7270/Q2DZ07S6
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(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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n/an/a 4n/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research & Development

Curated by ChEMBL


Assay Description
Inhibitory concentration for human vitronectin binding to immobilized alphaV-beta3 integrin

Bioorg Med Chem Lett 14: 5937-41 (2004)


Article DOI: 10.1016/j.bmcl.2004.08.067
BindingDB Entry DOI: 10.7270/Q2DZ07S6
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))		BDBM50155808
PNG
((S)-3-[1-(4-5,6,7,8-Tetrahydro-[1,8]naphthyridin-2...)
Show SMILES OC(=O)C[C@@H](C1CCN(CC1)C(=O)CCCc1ccc2CCCNc2n1)C1CNc2ccccc2C1
Show InChI InChI=1S/C29H38N4O3/c34-27(9-3-7-24-11-10-21-6-4-14-30-29(21)32-24)33-15-12-20(13-16-33)25(18-28(35)36)23-17-22-5-1-2-8-26(22)31-19-23/h1-2,5,8,10-11,20,23,25,31H,3-4,6-7,9,12-19H2,(H,30,32)(H,35,36)/t23?,25-/m0/s1
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n/an/a 5.40n/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research & Development

Curated by ChEMBL


Assay Description
Inhibitory concentration for human vitronectin binding to immobilized alphaV-beta3 integrin

Bioorg Med Chem Lett 14: 5937-41 (2004)


Article DOI: 10.1016/j.bmcl.2004.08.067
BindingDB Entry DOI: 10.7270/Q2DZ07S6
More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))		BDBM50380277
PNG
(CHEMBL2017244)
Show SMILES COCCNc1ncnc2c(Nc3ccccc3SC)nc(nc12)N1CCNCC1
Show InChI InChI=1S/C20H26N8OS/c1-29-12-9-22-18-17-16(23-13-24-18)19(25-14-5-3-4-6-15(14)30-2)27-20(26-17)28-10-7-21-8-11-28/h3-6,13,21H,7-12H2,1-2H3,(H,22,23,24)(H,25,26,27)
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n/an/a 7n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human ketohexokinase isoform C expressed in Escherichia coli BL21 (DE3) cells using D-fructose as substrate after 12 to 15 mins by fluo...

ACS Med Chem Lett 2: 538-543 (2011)


Article DOI: 10.1021/ml200070g
BindingDB Entry DOI: 10.7270/Q2NZ88N1
More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))		BDBM50380280
PNG
(CHEMBL2017248)
Show SMILES CSc1ccccc1Nc1nc(nc2c(N)ncnc12)N1CCNCC1
Show InChI InChI=1S/C17H20N8S/c1-26-12-5-3-2-4-11(12)22-16-14-13(15(18)21-10-20-14)23-17(24-16)25-8-6-19-7-9-25/h2-5,10,19H,6-9H2,1H3,(H2,18,20,21)(H,22,23,24)
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n/an/a 7.10n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human ketohexokinase isoform C expressed in Escherichia coli BL21 (DE3) cells using D-fructose as substrate after 12 to 15 mins by fluo...

ACS Med Chem Lett 2: 538-543 (2011)


Article DOI: 10.1021/ml200070g
BindingDB Entry DOI: 10.7270/Q2NZ88N1
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-5


(Homo sapiens (Human))		BDBM50155809
PNG
((R)-4-[1-(3-5,6,7,8-Tetrahydro-[1,8]naphthyridin-2...)
Show SMILES OC(=O)C[C@@H](CC1CCN(CC1)C(=O)CCc1ccc2CCCNc2n1)c1cnc2CCCCc2c1
Show InChI InChI=1S/C29H38N4O3/c34-27(10-9-25-8-7-21-5-3-13-30-29(21)32-25)33-14-11-20(12-15-33)16-23(18-28(35)36)24-17-22-4-1-2-6-26(22)31-19-24/h7-8,17,19-20,23H,1-6,9-16,18H2,(H,30,32)(H,35,36)/t23-/m1/s1
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n/an/a 7.80n/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research & Development

Curated by ChEMBL


Assay Description
Inhibitory concentration for human vitronectin binding to immobilized alphaV-beta5 integrin

Bioorg Med Chem Lett 14: 5937-41 (2004)


Article DOI: 10.1016/j.bmcl.2004.08.067
BindingDB Entry DOI: 10.7270/Q2DZ07S6
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-7


(Homo sapiens (Human))		BDBM16813
PNG
((2S)-2-[(2,6-dichlorophenyl)formamido]-3-{4-[5-(di...)
Show SMILES Cn1ncc(OC(F)F)c(-c2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(O)=O)cc2)c1=O |r|
Show InChI InChI=1S/C22H17Cl2F2N3O5/c1-29-20(31)17(16(10-27-29)34-22(25)26)12-7-5-11(6-8-12)9-15(21(32)33)28-19(30)18-13(23)3-2-4-14(18)24/h2-8,10,15,22H,9H2,1H3,(H,28,30)(H,32,33)/t15-/m0/s1
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n/an/a 8n/an/an/an/an/a4



Johnson & Johnson Pharmaceutical



Assay Description
M2 anti-FLAG antibody coated 96-well plates were coated with recombinant FLAG-hMAdCAM-1 contained in Dulbecco PBS. The compounds to be tested were ad...

J Med Chem 49: 3402-11 (2006)


Article DOI: 10.1021/jm060031q
BindingDB Entry DOI: 10.7270/Q2Z60M9V
More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))		BDBM50380257
PNG
(CHEMBL2017253)
Show SMILES CSc1ccccc1Nc1nc(nc2c(NCC3CC3)ncnc12)N1CC2(CNC2)C1
Show InChI InChI=1S/C22H26N8S/c1-31-16-5-3-2-4-15(16)27-20-17-18(19(26-13-25-17)24-8-14-6-7-14)28-21(29-20)30-11-22(12-30)9-23-10-22/h2-5,13-14,23H,6-12H2,1H3,(H,24,25,26)(H,27,28,29)
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n/an/a 8n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human ketohexokinase isoform C expressed in Escherichia coli BL21 (DE3) cells using D-fructose as substrate after 12 to 15 mins by fluo...

ACS Med Chem Lett 2: 538-543 (2011)


Article DOI: 10.1021/ml200070g
BindingDB Entry DOI: 10.7270/Q2NZ88N1
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Integrin alpha-V/beta-5


(Homo sapiens (Human))		BDBM50155809
PNG
((R)-4-[1-(3-5,6,7,8-Tetrahydro-[1,8]naphthyridin-2...)
Show SMILES OC(=O)C[C@@H](CC1CCN(CC1)C(=O)CCc1ccc2CCCNc2n1)c1cnc2CCCCc2c1
Show InChI InChI=1S/C29H38N4O3/c34-27(10-9-25-8-7-21-5-3-13-30-29(21)32-25)33-14-11-20(12-15-33)16-23(18-28(35)36)24-17-22-4-1-2-6-26(22)31-19-24/h7-8,17,19-20,23H,1-6,9-16,18H2,(H,30,32)(H,35,36)/t23-/m1/s1
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n/an/a 8.70n/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research & Development

Curated by ChEMBL


Assay Description
Inhibitory concentration for human vitronectin binding to immobilized alphaV-beta5 integrin

Bioorg Med Chem Lett 14: 5937-41 (2004)


Article DOI: 10.1016/j.bmcl.2004.08.067
BindingDB Entry DOI: 10.7270/Q2DZ07S6
More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))		BDBM50380279
PNG
(CHEMBL2017247)
Show SMILES CSc1ccccc1Nc1nc(nc2c(NCc3ccccn3)ncnc12)N1CCNCC1
Show InChI InChI=1S/C23H25N9S/c1-33-18-8-3-2-7-17(18)29-22-19-20(30-23(31-22)32-12-10-24-11-13-32)21(28-15-27-19)26-14-16-6-4-5-9-25-16/h2-9,15,24H,10-14H2,1H3,(H,26,27,28)(H,29,30,31)
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n/an/a 9.80n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human ketohexokinase isoform C expressed in Escherichia coli BL21 (DE3) cells using D-fructose as substrate after 12 to 15 mins by fluo...

ACS Med Chem Lett 2: 538-543 (2011)


Article DOI: 10.1021/ml200070g
BindingDB Entry DOI: 10.7270/Q2NZ88N1
More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))		BDBM50380283
PNG
(CHEMBL2017251)
Show SMILES CSc1ccccc1Nc1nc(nc2c(NCC3CC3)ncnc12)N1CCC(CN)CC1
Show InChI InChI=1S/C23H30N8S/c1-32-18-5-3-2-4-17(18)28-22-19-20(21(27-14-26-19)25-13-16-6-7-16)29-23(30-22)31-10-8-15(12-24)9-11-31/h2-5,14-16H,6-13,24H2,1H3,(H,25,26,27)(H,28,29,30)
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n/an/a 10n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human ketohexokinase isoform C expressed in Escherichia coli BL21 (DE3) cells using D-fructose as substrate after 12 to 15 mins by fluo...

ACS Med Chem Lett 2: 538-543 (2011)


Article DOI: 10.1021/ml200070g
BindingDB Entry DOI: 10.7270/Q2NZ88N1
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-7


(Homo sapiens (Human))		BDBM16819
PNG
((2S)-3-{4-[5-(cyclohexyloxy)-2-methyl-3-oxo-2,3-di...)
Show SMILES Cn1ncc(OC2CCCCC2)c(-c2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(O)=O)cc2)c1=O |r|
Show InChI InChI=1S/C27H27Cl2N3O5/c1-32-26(34)23(22(15-30-32)37-18-6-3-2-4-7-18)17-12-10-16(11-13-17)14-21(27(35)36)31-25(33)24-19(28)8-5-9-20(24)29/h5,8-13,15,18,21H,2-4,6-7,14H2,1H3,(H,31,33)(H,35,36)/t21-/m0/s1
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n/an/a 11n/an/an/an/an/a4



Johnson & Johnson Pharmaceutical



Assay Description
M2 anti-FLAG antibody coated 96-well plates were coated with recombinant FLAG-hMAdCAM-1 contained in Dulbecco PBS. The compounds to be tested were ad...

J Med Chem 49: 3402-11 (2006)


Article DOI: 10.1021/jm060031q
BindingDB Entry DOI: 10.7270/Q2Z60M9V
More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))		BDBM50380246
PNG
(CHEMBL2017214)
Show SMILES CSc1ccccc1Nc1nc(nc2c(NCC3CC3)ncnc12)N1CCNCC1
Show InChI InChI=1S/C21H26N8S/c1-30-16-5-3-2-4-15(16)26-20-17-18(19(25-13-24-17)23-12-14-6-7-14)27-21(28-20)29-10-8-22-9-11-29/h2-5,13-14,22H,6-12H2,1H3,(H,23,24,25)(H,26,27,28)
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n/an/a 12n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human ketohexokinase isoform C expressed in Escherichia coli BL21 (DE3) cells using D-fructose as substrate after 12 to 15 mins by fluo...

ACS Med Chem Lett 2: 538-543 (2011)


Article DOI: 10.1021/ml200070g
BindingDB Entry DOI: 10.7270/Q2NZ88N1
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Integrin alpha-4/beta-7


(Homo sapiens (Human))		BDBM16814
PNG
((2S)-3-[4-(5-amino-2-methyl-3-oxo-2,3-dihydropyrid...)
Show SMILES Cn1ncc(N)c(-c2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(O)=O)cc2)c1=O |r|
Show InChI InChI=1S/C21H18Cl2N4O4/c1-27-20(29)17(15(24)10-25-27)12-7-5-11(6-8-12)9-16(21(30)31)26-19(28)18-13(22)3-2-4-14(18)23/h2-8,10,16H,9,24H2,1H3,(H,26,28)(H,30,31)/t16-/m0/s1
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n/an/a 13n/an/an/an/an/a4



Johnson & Johnson Pharmaceutical



Assay Description
M2 anti-FLAG antibody coated 96-well plates were coated with recombinant FLAG-hMAdCAM-1 contained in Dulbecco PBS. The compounds to be tested were ad...

J Med Chem 49: 3402-11 (2006)


Article DOI: 10.1021/jm060031q
BindingDB Entry DOI: 10.7270/Q2Z60M9V
More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))		BDBM50380278
PNG
(CHEMBL2017246)
Show SMILES CSc1ccccc1Nc1nc(nc2c(NCc3nccs3)ncnc12)N1CCNCC1
Show InChI InChI=1S/C21H23N9S2/c1-31-15-5-3-2-4-14(15)27-20-17-18(28-21(29-20)30-9-6-22-7-10-30)19(26-13-25-17)24-12-16-23-8-11-32-16/h2-5,8,11,13,22H,6-7,9-10,12H2,1H3,(H,24,25,26)(H,27,28,29)
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n/an/a 16n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human ketohexokinase isoform C expressed in Escherichia coli BL21 (DE3) cells using D-fructose as substrate after 12 to 15 mins by fluo...

ACS Med Chem Lett 2: 538-543 (2011)


Article DOI: 10.1021/ml200070g
BindingDB Entry DOI: 10.7270/Q2NZ88N1
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-7


(Homo sapiens (Human))		BDBM16815
PNG
((2S)-2-[(2,6-dichlorophenyl)formamido]-3-{4-[2-met...)
Show SMILES Cn1ncc(N2CCCC2)c(-c2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(O)=O)cc2)c1=O |r|
Show InChI InChI=1S/C25H24Cl2N4O4/c1-30-24(33)21(20(14-28-30)31-11-2-3-12-31)16-9-7-15(8-10-16)13-19(25(34)35)29-23(32)22-17(26)5-4-6-18(22)27/h4-10,14,19H,2-3,11-13H2,1H3,(H,29,32)(H,34,35)/t19-/m0/s1
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n/an/a 16n/an/an/an/an/a4



Johnson & Johnson Pharmaceutical



Assay Description
M2 anti-FLAG antibody coated 96-well plates were coated with recombinant FLAG-hMAdCAM-1 contained in Dulbecco PBS. The compounds to be tested were ad...

J Med Chem 49: 3402-11 (2006)


Article DOI: 10.1021/jm060031q
BindingDB Entry DOI: 10.7270/Q2Z60M9V
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-7


(Homo sapiens (Human))		BDBM16825
PNG
((2S)-3-[4-(5-methoxy-2-methyl-3-oxo-2,3-dihydropyr...)
Show SMILES COc1cnn(C)c(=O)c1-c1ccc(C[C@H](NC(=O)N(C)CC(C)C)C(O)=O)cc1 |r|
Show InChI InChI=1S/C21H28N4O5/c1-13(2)12-24(3)21(29)23-16(20(27)28)10-14-6-8-15(9-7-14)18-17(30-5)11-22-25(4)19(18)26/h6-9,11,13,16H,10,12H2,1-5H3,(H,23,29)(H,27,28)/t16-/m0/s1
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n/an/a 17n/an/an/an/an/a4



Johnson & Johnson Pharmaceutical



Assay Description
M2 anti-FLAG antibody coated 96-well plates were coated with recombinant FLAG-hMAdCAM-1 contained in Dulbecco PBS. The compounds to be tested were ad...

J Med Chem 49: 3402-11 (2006)


Article DOI: 10.1021/jm060031q
BindingDB Entry DOI: 10.7270/Q2Z60M9V
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-5


(Homo sapiens (Human))		BDBM50155814
PNG
(4-[1-(3-5,6,7,8-Tetrahydro-[1,8]naphthyridin-2-yl-...)
Show SMILES OC(=O)CC(CC1CCN(CC1)C(=O)CCc1ccc2CCCNc2n1)C1CNc2ccccc2C1
Show InChI InChI=1S/C29H38N4O3/c34-27(10-9-25-8-7-21-5-3-13-30-29(21)32-25)33-14-11-20(12-15-33)16-23(18-28(35)36)24-17-22-4-1-2-6-26(22)31-19-24/h1-2,4,6-8,20,23-24,31H,3,5,9-19H2,(H,30,32)(H,35,36)
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n/an/a 17n/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research & Development

Curated by ChEMBL


Assay Description
Inhibitory concentration for human vitronectin binding to immobilized alphaV-beta5 integrin

Bioorg Med Chem Lett 14: 5937-41 (2004)


Article DOI: 10.1016/j.bmcl.2004.08.067
BindingDB Entry DOI: 10.7270/Q2DZ07S6
More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))		BDBM50380281
PNG
(CHEMBL2017249)
Show SMILES CSc1ccccc1Nc1nc(nc2c(NCC3CC3)ncnc12)N1CCC[C@@H](N)C1 |r|
Show InChI InChI=1S/C22H28N8S/c1-31-17-7-3-2-6-16(17)27-21-18-19(20(26-13-25-18)24-11-14-8-9-14)28-22(29-21)30-10-4-5-15(23)12-30/h2-3,6-7,13-15H,4-5,8-12,23H2,1H3,(H,24,25,26)(H,27,28,29)/t15-/m1/s1
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n/an/a 18n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human ketohexokinase isoform C expressed in Escherichia coli BL21 (DE3) cells using D-fructose as substrate after 12 to 15 mins by fluo...

ACS Med Chem Lett 2: 538-543 (2011)


Article DOI: 10.1021/ml200070g
BindingDB Entry DOI: 10.7270/Q2NZ88N1
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-7


(Homo sapiens (Human))		BDBM16806
PNG
((2S)-2-[(2,6-dichlorophenyl)formamido]-3-[4-(5-met...)
Show SMILES COc1cnn(-c2ccccc2)c(=O)c1-c1ccc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(O)=O)cc1 |r|
Show InChI InChI=1S/C27H21Cl2N3O5/c1-37-22-15-30-32(18-6-3-2-4-7-18)26(34)23(22)17-12-10-16(11-13-17)14-21(27(35)36)31-25(33)24-19(28)8-5-9-20(24)29/h2-13,15,21H,14H2,1H3,(H,31,33)(H,35,36)/t21-/m0/s1
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n/an/a 18n/an/an/an/an/a4



Johnson & Johnson Pharmaceutical



Assay Description
M2 anti-FLAG antibody coated 96-well plates were coated with recombinant FLAG-hMAdCAM-1 contained in Dulbecco PBS. The compounds to be tested were ad...

J Med Chem 49: 3402-11 (2006)


Article DOI: 10.1021/jm060031q
BindingDB Entry DOI: 10.7270/Q2Z60M9V
More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))		BDBM50380275
PNG
(CHEMBL2017242)
Show SMILES CSc1ccccc1Nc1nc(nc2c(NCC3CCC3)ncnc12)N1CCNCC1
Show InChI InChI=1S/C22H28N8S/c1-31-17-8-3-2-7-16(17)27-21-18-19(28-22(29-21)30-11-9-23-10-12-30)20(26-14-25-18)24-13-15-5-4-6-15/h2-3,7-8,14-15,23H,4-6,9-13H2,1H3,(H,24,25,26)(H,27,28,29)
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n/an/a 18n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human ketohexokinase isoform C expressed in Escherichia coli BL21 (DE3) cells using D-fructose as substrate after 12 to 15 mins by fluo...

ACS Med Chem Lett 2: 538-543 (2011)


Article DOI: 10.1021/ml200070g
BindingDB Entry DOI: 10.7270/Q2NZ88N1
More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))		BDBM50380282
PNG
(CHEMBL2017250)
Show SMILES CSc1ccccc1Nc1nc(nc2c(NCC3CC3)ncnc12)N1CCC[C@H](N)C1 |r|
Show InChI InChI=1S/C22H28N8S/c1-31-17-7-3-2-6-16(17)27-21-18-19(20(26-13-25-18)24-11-14-8-9-14)28-22(29-21)30-10-4-5-15(23)12-30/h2-3,6-7,13-15H,4-5,8-12,23H2,1H3,(H,24,25,26)(H,27,28,29)/t15-/m0/s1
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n/an/a 23n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human ketohexokinase isoform C expressed in Escherichia coli BL21 (DE3) cells using D-fructose as substrate after 12 to 15 mins by fluo...

ACS Med Chem Lett 2: 538-543 (2011)


Article DOI: 10.1021/ml200070g
BindingDB Entry DOI: 10.7270/Q2NZ88N1
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))		BDBM50155809
PNG
((R)-4-[1-(3-5,6,7,8-Tetrahydro-[1,8]naphthyridin-2...)
Show SMILES OC(=O)C[C@@H](CC1CCN(CC1)C(=O)CCc1ccc2CCCNc2n1)c1cnc2CCCCc2c1
Show InChI InChI=1S/C29H38N4O3/c34-27(10-9-25-8-7-21-5-3-13-30-29(21)32-25)33-14-11-20(12-15-33)16-23(18-28(35)36)24-17-22-4-1-2-6-26(22)31-19-24/h7-8,17,19-20,23H,1-6,9-16,18H2,(H,30,32)(H,35,36)/t23-/m1/s1
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n/an/a 26n/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research & Development

Curated by ChEMBL


Assay Description
Inhibitory concentration for human vitronectin binding to immobilized alphaV-beta3 integrin

Bioorg Med Chem Lett 14: 5937-41 (2004)


Article DOI: 10.1016/j.bmcl.2004.08.067
BindingDB Entry DOI: 10.7270/Q2DZ07S6
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))		BDBM50155809
PNG
((R)-4-[1-(3-5,6,7,8-Tetrahydro-[1,8]naphthyridin-2...)
Show SMILES OC(=O)C[C@@H](CC1CCN(CC1)C(=O)CCc1ccc2CCCNc2n1)c1cnc2CCCCc2c1
Show InChI InChI=1S/C29H38N4O3/c34-27(10-9-25-8-7-21-5-3-13-30-29(21)32-25)33-14-11-20(12-15-33)16-23(18-28(35)36)24-17-22-4-1-2-6-26(22)31-19-24/h7-8,17,19-20,23H,1-6,9-16,18H2,(H,30,32)(H,35,36)/t23-/m1/s1
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n/an/a 26n/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research & Development

Curated by ChEMBL


Assay Description
Inhibitory concentration for human vitronectin binding to immobilized alphaV-beta3 integrin

Bioorg Med Chem Lett 14: 5937-41 (2004)


Article DOI: 10.1016/j.bmcl.2004.08.067
BindingDB Entry DOI: 10.7270/Q2DZ07S6
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-7


(Homo sapiens (Human))		BDBM16826
PNG
((2S)-3-[4-(5-methoxy-2-methyl-3-oxo-2,3-dihydropyr...)
Show SMILES COc1cnn(C)c(=O)c1-c1ccc(C[C@H](NC(=O)N2CCCCC2C)C(O)=O)cc1 |r|
Show InChI InChI=1S/C22H28N4O5/c1-14-6-4-5-11-26(14)22(30)24-17(21(28)29)12-15-7-9-16(10-8-15)19-18(31-3)13-23-25(2)20(19)27/h7-10,13-14,17H,4-6,11-12H2,1-3H3,(H,24,30)(H,28,29)/t14?,17-/m0/s1
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n/an/a 29n/an/an/an/an/a4



Johnson & Johnson Pharmaceutical



Assay Description
M2 anti-FLAG antibody coated 96-well plates were coated with recombinant FLAG-hMAdCAM-1 contained in Dulbecco PBS. The compounds to be tested were ad...

J Med Chem 49: 3402-11 (2006)


Article DOI: 10.1021/jm060031q
BindingDB Entry DOI: 10.7270/Q2Z60M9V
More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))		BDBM50380256
PNG
(CHEMBL2017245)
Show SMILES CSc1ccccc1Nc1nc(nc2c(NCc3cccs3)ncnc12)N1CCNCC1
Show InChI InChI=1S/C22H24N8S2/c1-31-17-7-3-2-6-16(17)27-21-18-19(28-22(29-21)30-10-8-23-9-11-30)20(26-14-25-18)24-13-15-5-4-12-32-15/h2-7,12,14,23H,8-11,13H2,1H3,(H,24,25,26)(H,27,28,29)
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n/an/a 30n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human ketohexokinase isoform C expressed in Escherichia coli BL21 (DE3) cells using D-fructose as substrate after 12 to 15 mins by fluo...

ACS Med Chem Lett 2: 538-543 (2011)


Article DOI: 10.1021/ml200070g
BindingDB Entry DOI: 10.7270/Q2NZ88N1
More data for this
Ligand-Target Pair
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