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Compile Data Set for Download or QSAR

Found 327 hits with Last Name = 'santulli' and Initial = 'rj'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50104600
PNG
((S)-3-{[(R)-1-(3-Piperidin-4-yl-propionyl)-piperid...)
Show SMILES OC(=O)C[C@H](NC(=O)[C@@H]1CCCN(C1)C(=O)CCC1CCNCC1)c1cccnc1
Show InChI InChI=1S/C22H32N4O4/c27-20(6-5-16-7-10-23-11-8-16)26-12-2-4-18(15-26)22(30)25-19(13-21(28)29)17-3-1-9-24-14-17/h1,3,9,14,16,18-19,23H,2,4-8,10-13,15H2,(H,25,30)(H,28,29)/t18-,19+/m1/s1
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n/an/a 0.150n/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human Biotinylated Fg binding to immobilized Alpha II beta-3


Bioorg Med Chem Lett 14: 5227-32 (2004)


Article DOI: 10.1016/j.bmcl.2004.06.061
BindingDB Entry DOI: 10.7270/Q2TH8M5Z
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(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
ITGAV/ITGB3


(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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n/an/a 0.5n/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 alpha4beta7


(Homo sapiens (Human))
BDBM16839
PNG
((2S)-3-{4-[(3,5-dichloropyridine-4-)amido]phenyl}-...)
Show SMILES OCCC(=O)N1C2CCC(CC2)[C@H]1C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)C(O)=O
Show InChI InChI=1/C26H28Cl2N4O6/c27-18-12-29-13-19(28)22(18)24(35)30-16-5-1-14(2-6-16)11-20(26(37)38)31-25(36)23-15-3-7-17(8-4-15)32(23)21(34)9-10-33/h1-2,5-6,12-13,15,17,20,23,33H,3-4,7-11H2,(H,30,35)(H,31,36)(H,37,38)/t15?,17?,20-,23-/s2
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n/an/a 0.600n/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...


Bioorg Med Chem 13: 6693-702 (2005)


Article DOI: 10.1016/j.bmc.2005.07.022
BindingDB Entry DOI: 10.7270/Q2TD9VM1
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50153559
PNG
(3-(2-Methyl-pyrimidin-5-yl)-4-[1-(3-5,6,7,8-tetrah...)
Show SMILES Cc1ncc(cn1)C(CC1CCN(CC1)C(=O)CCc1ccc2CCCNc2n1)CC(O)=O
Show InChI InChI=1/C25H33N5O3/c1-17-27-15-21(16-28-17)20(14-24(32)33)13-18-8-11-30(12-9-18)23(31)7-6-22-5-4-19-3-2-10-26-25(19)29-22/h4-5,15-16,18,20H,2-3,6-14H2,1H3,(H,26,29)(H,32,33)
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n/an/a 0.700n/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human vitronectin binding to immobilized Alpha v beta-3


Bioorg Med Chem Lett 14: 5227-32 (2004)


Article DOI: 10.1016/j.bmcl.2004.06.061
BindingDB Entry DOI: 10.7270/Q2TH8M5Z
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(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 0.700n/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
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50153566
PNG
(3-Pyridin-3-yl-4-[1-(3-5,6,7,8-tetrahydro-[1,8]nap...)
Show SMILES OC(=O)CC(CC1CCN(CC1)C(=O)CCc1ccc2CCCNc2n1)c1cccnc1
Show InChI InChI=1/C25H32N4O3/c30-23(8-7-22-6-5-19-3-2-12-27-25(19)28-22)29-13-9-18(10-14-29)15-21(16-24(31)32)20-4-1-11-26-17-20/h1,4-6,11,17-18,21H,2-3,7-10,12-16H2,(H,27,28)(H,31,32)
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n/an/a 0.800n/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human vitronectin binding to immobilized Alpha v beta-3


Bioorg Med Chem Lett 14: 5227-32 (2004)


Article DOI: 10.1016/j.bmcl.2004.06.061
BindingDB Entry DOI: 10.7270/Q2TH8M5Z
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(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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n/an/a 0.800n/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
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50153554
PNG
(3-(3-Fluoro-phenyl)-4-[1-(3-5,6,7,8-tetrahydro-[1,...)
Show SMILES OC(=O)CC(CC1CCN(CC1)C(=O)CCc1ccc2CCCNc2n1)c1cccc(F)c1
Show InChI InChI=1/C26H32FN3O3/c27-22-5-1-3-20(16-22)21(17-25(32)33)15-18-10-13-30(14-11-18)24(31)9-8-23-7-6-19-4-2-12-28-26(19)29-23/h1,3,5-7,16,18,21H,2,4,8-15,17H2,(H,28,29)(H,32,33)
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n/an/a 1n/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human vitronectin binding to immobilized Alpha v beta-3


Bioorg Med Chem Lett 14: 5227-32 (2004)


Article DOI: 10.1016/j.bmcl.2004.06.061
BindingDB Entry DOI: 10.7270/Q2TH8M5Z
More data for this
Ligand-Target Pair
Integrin alpha4beta1 (VLA-4)


(Homo sapiens (Human))
BDBM16843
PNG
((2S)-3-{4-[(3,5-dichloropyridine-4-)amido]phenyl}-...)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC(=O)[C@@H]1C2CCC(CC2)N1C(=O)CCc1ccccc1
Show InChI InChI=1/C32H32Cl2N4O5/c33-24-17-35-18-25(34)28(24)30(40)36-22-11-6-20(7-12-22)16-26(32(42)43)37-31(41)29-21-9-13-23(14-10-21)38(29)27(39)15-8-19-4-2-1-3-5-19/h1-7,11-12,17-18,21,23,26,29H,8-10,13-16H2,(H,36,40)(H,37,41)(H,42,43)/t21?,23?,26-,29-/s2
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n/an/a 1n/an/an/an/a7.422



Johnson & Johnson Pharmaceutical



Assay Description
Immulon 96-well plates were coated with recombinant hVCAM-1 overnight at 4 C. Plates were washed and blocked for 1 h at room temperature in PBS-BSA....


Bioorg Med Chem 13: 6693-702 (2005)


Article DOI: 10.1016/j.bmc.2005.07.022
BindingDB Entry DOI: 10.7270/Q2TD9VM1
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50153553
PNG
(3-Benzo[1,3]dioxol-5-yl-4-[1-(3-5,6,7,8-tetrahydro...)
Show SMILES OC(=O)CC(CC1CCN(CC1)C(=O)CCc1ccc2CCCNc2n1)c1ccc2OCOc2c1
Show InChI InChI=1/C27H33N3O5/c31-25(8-6-22-5-3-19-2-1-11-28-27(19)29-22)30-12-9-18(10-13-30)14-21(16-26(32)33)20-4-7-23-24(15-20)35-17-34-23/h3-5,7,15,18,21H,1-2,6,8-14,16-17H2,(H,28,29)(H,32,33)
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n/an/a 1.10n/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human vitronectin binding to immobilized Alpha v beta-3


Bioorg Med Chem Lett 14: 5227-32 (2004)


Article DOI: 10.1016/j.bmcl.2004.06.061
BindingDB Entry DOI: 10.7270/Q2TH8M5Z
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(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 1.20n/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
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50153555
PNG
(3-(2,4-Dimethoxy-pyrimidin-5-yl)-4-[1-(3-5,6,7,8-t...)
Show SMILES COc1ncc(C(CC2CCN(CC2)C(=O)CCc2ccc3CCCNc3n2)CC(O)=O)c(OC)n1
Show InChI InChI=1/C26H35N5O5/c1-35-25-21(16-28-26(30-25)36-2)19(15-23(33)34)14-17-9-12-31(13-10-17)22(32)8-7-20-6-5-18-4-3-11-27-24(18)29-20/h5-6,16-17,19H,3-4,7-15H2,1-2H3,(H,27,29)(H,33,34)
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n/an/a 1.5n/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human vitronectin binding to immobilized Alpha v beta-3


Bioorg Med Chem Lett 14: 5227-32 (2004)


Article DOI: 10.1016/j.bmcl.2004.06.061
BindingDB Entry DOI: 10.7270/Q2TH8M5Z
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(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 1.60n/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
ITGAV/ITGB3


(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 1.60n/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
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50153558
PNG
(3-Benzo[1,3]dioxol-5-yl-5-{1-[3-(5-hydroxy-1,4,5,6...)
Show SMILES OC1CCC(Nc2cccc(c2)C(=O)N2CCC(CCC(CC(O)=O)c3ccc4OCOc4c3)CC2)=NC1
Show InChI InChI=1/C29H35N3O6/c33-24-7-9-27(30-17-24)31-23-3-1-2-22(14-23)29(36)32-12-10-19(11-13-32)4-5-21(16-28(34)35)20-6-8-25-26(15-20)38-18-37-25/h1-3,6,8,14-15,19,21,24,33H,4-5,7,9-13,16-18H2,(H,30,31)(H,34,35)
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n/an/a 1.70n/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human vitronectin binding to immobilized Alpha v beta-3


Bioorg Med Chem Lett 14: 5227-32 (2004)


Article DOI: 10.1016/j.bmcl.2004.06.061
BindingDB Entry DOI: 10.7270/Q2TH8M5Z
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50153570
PNG
(3-Benzo[1,3]dioxol-5-yl-3-[1-(4-5,6,7,8-tetrahydro...)
Show SMILES OC(=O)CC(C1CCN(CC1)C(=O)CCCc1ccc2CCCNc2n1)c1ccc2OCOc2c1
Show InChI InChI=1/C27H33N3O5/c31-25(5-1-4-21-8-6-19-3-2-12-28-27(19)29-21)30-13-10-18(11-14-30)22(16-26(32)33)20-7-9-23-24(15-20)35-17-34-23/h6-9,15,18,22H,1-5,10-14,16-17H2,(H,28,29)(H,32,33)
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n/an/a 1.90n/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human vitronectin binding to immobilized Alpha v beta-3


Bioorg Med Chem Lett 14: 5227-32 (2004)


Article DOI: 10.1016/j.bmcl.2004.06.061
BindingDB Entry DOI: 10.7270/Q2TH8M5Z
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50153569
PNG
(3-Naphthalen-2-yl-4-[1-(3-5,6,7,8-tetrahydro-[1,8]...)
Show SMILES OC(=O)CC(CC1CCN(CC1)C(=O)CCc1ccc2CCCNc2n1)c1ccc2ccccc2c1
Show InChI InChI=1/C30H35N3O3/c34-28(12-11-27-10-9-23-6-3-15-31-30(23)32-27)33-16-13-21(14-17-33)18-26(20-29(35)36)25-8-7-22-4-1-2-5-24(22)19-25/h1-2,4-5,7-10,19,21,26H,3,6,11-18,20H2,(H,31,32)(H,35,36)
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n/an/a 1.90n/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human vitronectin binding to immobilized Alpha v beta-3


Bioorg Med Chem Lett 14: 5227-32 (2004)


Article DOI: 10.1016/j.bmcl.2004.06.061
BindingDB Entry DOI: 10.7270/Q2TH8M5Z
More data for this
Ligand-Target Pair
Integrin α4β7


(Homo sapiens (Human))
BDBM50372987
PNG
(CHEMBL258255)
Show SMILES Cn1ncc(-c2ccc(cc2)S(C)(=O)=O)c(-c2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(O)=O)cc2)c1=O
Show InChI InChI=1S/C28H23Cl2N3O6S/c1-33-27(35)24(20(15-31-33)17-10-12-19(13-11-17)40(2,38)39)18-8-6-16(7-9-18)14-23(28(36)37)32-26(34)25-21(29)4-3-5-22(25)30/h3-13,15,23H,14H2,1-2H3,(H,32,34)(H,36,37)/t23-/m0/s1
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n/an/a 2n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Inhibition of human integrin alpha-4-beta-7-mediated K562 cell adhesion to immobilized MAdCAM1


Bioorg Med Chem Lett 18: 1331-5 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.022
BindingDB Entry DOI: 10.7270/Q2TD9Z6W
More data for this
Ligand-Target Pair
Integrin alpha4beta1 (VLA-4)


(Homo sapiens (Human))
BDBM16855
PNG
((2S)-3-{4-[(3,5-dichloropyridine-4-)amido]phenyl}-...)
Show SMILES COc1ccc(CCC(=O)N2C3CCC(CC3)[C@H]2C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(O)=O)cc1
Show InChI InChI=1/C33H34Cl2N4O6/c1-45-24-13-4-19(5-14-24)6-15-28(40)39-23-11-7-21(8-12-23)30(39)32(42)38-27(33(43)44)16-20-2-9-22(10-3-20)37-31(41)29-25(34)17-36-18-26(29)35/h2-5,9-10,13-14,17-18,21,23,27,30H,6-8,11-12,15-16H2,1H3,(H,37,41)(H,38,42)(H,43,44)/t21?,23?,27-,30-/s2
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n/an/a 2n/an/an/an/an/a4



Johnson & Johnson Pharmaceutical



Assay Description
Immulon 96-well plates were coated with recombinant hVCAM-1 overnight at 4 C. Plates were washed and blocked for 1 h at room temperature in PBS-BSA....


Bioorg Med Chem 13: 6693-702 (2005)


Article DOI: 10.1016/j.bmc.2005.07.022
BindingDB Entry DOI: 10.7270/Q2TD9VM1
More data for this
Ligand-Target Pair
Integrin alpha4beta7


(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
Show InChI InChI=1/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-/s2
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n/an/a 2n/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 alpha4beta7


(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
Show InChI InChI=1/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-/s2
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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 alpha4beta7


(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
Show InChI InChI=1/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-/s2
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n/an/a 2n/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 alpha4beta7


(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
Show InChI InChI=1/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-/s2
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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
ITGAV/ITGB5


(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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n/an/a 2.20n/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
ITGAV/ITGB3


(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=1/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 2.5n/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
ITGAV/ITGB3


(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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n/an/a 2.60n/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
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50153573
PNG
(3-Quinolin-3-yl-3-{[1-(3-5,6,7,8-tetrahydro-[1,8]n...)
Show SMILES OC(=O)CC(NC(=O)C1CCN(CC1)C(=O)CCc1ccc2CCCNc2n1)c1cnc2ccccc2c1
Show InChI InChI=1/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)
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n/an/a 2.60n/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human vitronectin binding to immobilized Alpha v beta-3


Bioorg Med Chem Lett 14: 5227-32 (2004)


Article DOI: 10.1016/j.bmcl.2004.06.061
BindingDB Entry DOI: 10.7270/Q2TH8M5Z
More data for this
Ligand-Target Pair
ITGAV/ITGB5


(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 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-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
ITGAV/ITGB3


(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
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50153571
PNG
(3-({1-[4-(4,5-Dihydro-1H-imidazol-2-ylamino)-butyr...)
Show SMILES OC(=O)CC(NC(=O)C1CCN(CC1)C(=O)CCCNC1=NCCN1)c1cnc2ccccc2c1
Show InChI InChI=1/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)
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n/an/a 2.80n/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human vitronectin binding to immobilized Alpha v beta-3


Bioorg Med Chem Lett 14: 5227-32 (2004)


Article DOI: 10.1016/j.bmcl.2004.06.061
BindingDB Entry DOI: 10.7270/Q2TH8M5Z
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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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 alpha4beta7


(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
Show InChI InChI=1/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-/s2
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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 alpha4beta7


(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
Show InChI InChI=1/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-/s2
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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 alpha4beta1 (VLA-4)


(Homo sapiens (Human))
BDBM16852
PNG
((2S)-3-{4-[(3,5-dichloropyridine-4-)amido]phenyl}-...)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC(=O)[C@@H]1C2CCC(CC2)N1C(=O)Cc1ccncc1
Show InChI InChI=1/C30H29Cl2N5O5/c31-22-15-34-16-23(32)26(22)28(39)35-20-5-1-17(2-6-20)13-24(30(41)42)36-29(40)27-19-3-7-21(8-4-19)37(27)25(38)14-18-9-11-33-12-10-18/h1-2,5-6,9-12,15-16,19,21,24,27H,3-4,7-8,13-14H2,(H,35,39)(H,36,40)(H,41,42)/t19?,21?,24-,27-/s2
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Johnson & Johnson Pharmaceutical



Assay Description
Immulon 96-well plates were coated with recombinant hVCAM-1 overnight at 4 C. Plates were washed and blocked for 1 h at room temperature in PBS-BSA....


Bioorg Med Chem 13: 6693-702 (2005)


Article DOI: 10.1016/j.bmc.2005.07.022
BindingDB Entry DOI: 10.7270/Q2TD9VM1
More data for this
Ligand-Target Pair
Integrin α4β7


(Homo sapiens (Human))
BDBM50373006
PNG
(CHEMBL273183)
Show SMILES Cn1ncc(-c2ccc(cc2)C(N)=O)c(-c2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(O)=O)cc2)c1=O
Show InChI InChI=1S/C28H22Cl2N4O5/c1-34-27(37)23(19(14-32-34)16-9-11-18(12-10-16)25(31)35)17-7-5-15(6-8-17)13-22(28(38)39)33-26(36)24-20(29)3-2-4-21(24)30/h2-12,14,22H,13H2,1H3,(H2,31,35)(H,33,36)(H,38,39)/t22-/m0/s1
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n/an/a 3n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Inhibition of human integrin alpha-4-beta-7-mediated K562 cell adhesion to immobilized MAdCAM1


Bioorg Med Chem Lett 18: 1331-5 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.022
BindingDB Entry DOI: 10.7270/Q2TD9Z6W
More data for this
Ligand-Target Pair
Integrin α4β7


(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
Show InChI InChI=1/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-/s2
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n/an/a 3n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Inhibition of human integrin alpha-4-beta-7-mediated K562 cell adhesion to immobilized MAdCAM1


Bioorg Med Chem Lett 18: 1331-5 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.022
BindingDB Entry DOI: 10.7270/Q2TD9Z6W
More data for this
Ligand-Target Pair
Integrin alpha4beta7


(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
Show InChI InChI=1/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-/s2
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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
ITGAV/ITGB5


(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
ITGAV/ITGB3


(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
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
ITGAV/ITGB3


(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 α4β7


(Homo sapiens (Human))
BDBM50373012
PNG
(CHEMBL409728)
Show SMILES COc1cnn(C)c(=O)c1-c1ccc(C[C@H](NC(=O)c2ccc(cc2Cl)S(C)(=O)=O)C(O)=O)cc1
Show InChI InChI=1S/C23H22ClN3O7S/c1-27-22(29)20(19(34-2)12-25-27)14-6-4-13(5-7-14)10-18(23(30)31)26-21(28)16-9-8-15(11-17(16)24)35(3,32)33/h4-9,11-12,18H,10H2,1-3H3,(H,26,28)(H,30,31)/t18-/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
Inhibition of human integrin alpha-4-beta-7-mediated K562 cell adhesion to immobilized MAdCAM1


Bioorg Med Chem Lett 18: 1331-5 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.022
BindingDB Entry DOI: 10.7270/Q2TD9Z6W
More data for this
Ligand-Target Pair
Integrin alpha4beta1 (VLA-4)


(Homo sapiens (Human))
BDBM16839
PNG
((2S)-3-{4-[(3,5-dichloropyridine-4-)amido]phenyl}-...)
Show SMILES OCCC(=O)N1C2CCC(CC2)[C@H]1C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)C(O)=O
Show InChI InChI=1/C26H28Cl2N4O6/c27-18-12-29-13-19(28)22(18)24(35)30-16-5-1-14(2-6-16)11-20(26(37)38)31-25(36)23-15-3-7-17(8-4-15)32(23)21(34)9-10-33/h1-2,5-6,12-13,15,17,20,23,33H,3-4,7-11H2,(H,30,35)(H,31,36)(H,37,38)/t15?,17?,20-,23-/s2
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n/an/a 4n/an/an/an/a7.422



Johnson & Johnson Pharmaceutical



Assay Description
Immulon 96-well plates were coated with recombinant hVCAM-1 overnight at 4 C. Plates were washed and blocked for 1 h at room temperature in PBS-BSA....


Bioorg Med Chem 13: 6693-702 (2005)


Article DOI: 10.1016/j.bmc.2005.07.022
BindingDB Entry DOI: 10.7270/Q2TD9VM1
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(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 alpha4beta1 (VLA-4)


(Homo sapiens (Human))
BDBM16853
PNG
((2S)-3-{4-[(3,5-dichloropyridine-4-)amido]phenyl}-...)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC(=O)[C@@H]1C2CCC(CC2)N1C(=O)CCc1ccccc1F
Show InChI InChI=1/C32H31Cl2FN4O5/c33-23-16-36-17-24(34)28(23)30(41)37-21-10-5-18(6-11-21)15-26(32(43)44)38-31(42)29-20-7-12-22(13-8-20)39(29)27(40)14-9-19-3-1-2-4-25(19)35/h1-6,10-11,16-17,20,22,26,29H,7-9,12-15H2,(H,37,41)(H,38,42)(H,43,44)/t20?,22?,26-,29-/s2
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n/an/a 4n/an/an/an/an/a4



Johnson & Johnson Pharmaceutical



Assay Description
Immulon 96-well plates were coated with recombinant hVCAM-1 overnight at 4 C. Plates were washed and blocked for 1 h at room temperature in PBS-BSA....


Bioorg Med Chem 13: 6693-702 (2005)


Article DOI: 10.1016/j.bmc.2005.07.022
BindingDB Entry DOI: 10.7270/Q2TD9VM1
More data for this
Ligand-Target Pair
Integrin alpha4beta1 (VLA-4)


(Homo sapiens (Human))
BDBM16845
PNG
((2S)-3-{4-[(3,5-dichloropyridine-4-)amido]phenyl}-...)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC(=O)[C@@H]1C2CCC(CC2)N1C(=O)Cc1ccsc1
Show InChI InChI=1/C29H28Cl2N4O5S/c30-21-13-32-14-22(31)25(21)27(37)33-19-5-1-16(2-6-19)11-23(29(39)40)34-28(38)26-18-3-7-20(8-4-18)35(26)24(36)12-17-9-10-41-15-17/h1-2,5-6,9-10,13-15,18,20,23,26H,3-4,7-8,11-12H2,(H,33,37)(H,34,38)(H,39,40)/t18?,20?,23-,26-/s2
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n/an/a 4n/an/an/an/a7.422



Johnson & Johnson Pharmaceutical



Assay Description
Immulon 96-well plates were coated with recombinant hVCAM-1 overnight at 4 C. Plates were washed and blocked for 1 h at room temperature in PBS-BSA....


Bioorg Med Chem 13: 6693-702 (2005)


Article DOI: 10.1016/j.bmc.2005.07.022
BindingDB Entry DOI: 10.7270/Q2TD9VM1
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50139087
PNG
((S)-3-{4-[(2,6-Dichloro-pyridine-4-carbonyl)-amino...)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2cc(Cl)nc(Cl)c2)cc1)NC(=O)[C@@H]1C2CCC(CC2)N1S(=O)(=O)c1cccs1
Show InChI InChI=1S/C27H26Cl2N4O6S2/c28-21-13-17(14-22(29)32-21)25(34)30-18-7-3-15(4-8-18)12-20(27(36)37)31-26(35)24-16-5-9-19(10-6-16)33(24)41(38,39)23-2-1-11-40-23/h1-4,7-8,11,13-14,16,19-20,24H,5-6,9-10,12H2,(H,30,34)(H,31,35)(H,36,37)/t16?,19?,20-,24-/m0/s1
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n/an/a 5n/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research & Development

Curated by ChEMBL


Assay Description
In vitro inhibition of binding of integrin alpha4-beta1 to immobilized VCAM-1 expressed on endothelial cell surface.


Bioorg Med Chem Lett 14: 591-6 (2004)


Article DOI: 10.1016/j.bmcl.2003.11.063
BindingDB Entry DOI: 10.7270/Q28S4PB9
More data for this
Ligand-Target Pair
Integrin alpha4beta1 (VLA-4)


(Homo sapiens (Human))
BDBM16833
PNG
((2S)-3-{4-[(3,5-dichloropyridine-4-)amido]phenyl}-...)
Show SMILES CC(C)CCC(=O)N1C2CCC(CC2)[C@H]1C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)C(O)=O
Show InChI InChI=1/C29H34Cl2N4O5/c1-16(2)3-12-24(36)35-20-10-6-18(7-11-20)26(35)28(38)34-23(29(39)40)13-17-4-8-19(9-5-17)33-27(37)25-21(30)14-32-15-22(25)31/h4-5,8-9,14-16,18,20,23,26H,3,6-7,10-13H2,1-2H3,(H,33,37)(H,34,38)(H,39,40)/t18?,20?,23-,26-/s2
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n/an/a 5n/an/an/an/a7.422



Johnson & Johnson Pharmaceutical



Assay Description
Immulon 96-well plates were coated with recombinant hVCAM-1 overnight at 4 C. Plates were washed and blocked for 1 h at room temperature in PBS-BSA....


Bioorg Med Chem 13: 6693-702 (2005)


Article DOI: 10.1016/j.bmc.2005.07.022
BindingDB Entry DOI: 10.7270/Q2TD9VM1
More data for this
Ligand-Target Pair
Integrin α4β7


(Homo sapiens (Human))
BDBM50373002
PNG
(CHEMBL272966)
Show SMILES Cn1ncc(-c2ccc3OCOc3c2)c(-c2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(O)=O)cc2)c1=O
Show InChI InChI=1S/C28H21Cl2N3O6/c1-33-27(35)24(18(13-31-33)17-9-10-22-23(12-17)39-14-38-22)16-7-5-15(6-8-16)11-21(28(36)37)32-26(34)25-19(29)3-2-4-20(25)30/h2-10,12-13,21H,11,14H2,1H3,(H,32,34)(H,36,37)/t21-/m0/s1
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n/an/a 5n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Inhibition of human integrin alpha-4-beta-7-mediated K562 cell adhesion to immobilized MAdCAM1


Bioorg Med Chem Lett 18: 1331-5 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.022
BindingDB Entry DOI: 10.7270/Q2TD9Z6W
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50372991
PNG
(CHEMBL256664)
Show SMILES COc1cnn(C)c(=O)c1-c1ccc(C[C@H](NC(=O)c2c(Cl)cncc2Cl)C(O)=O)cc1
Show InChI InChI=1S/C21H18Cl2N4O5/c1-27-20(29)17(16(32-2)10-25-27)12-5-3-11(4-6-12)7-15(21(30)31)26-19(28)18-13(22)8-24-9-14(18)23/h3-6,8-10,15H,7H2,1-2H3,(H,26,28)(H,30,31)/t15-/m0/s1
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n/an/a 5n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Inhibition of human integrin alpha-4-beta-1-mediated Ramos cell adhesion to immobilized VCAM1


Bioorg Med Chem Lett 18: 1331-5 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.022
BindingDB Entry DOI: 10.7270/Q2TD9Z6W
More data for this
Ligand-Target Pair
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