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30 similar compounds to monomer 16853

Compile data set for download or QSAR
Wt: 643.6
BDBM16835
Wt: 662.5
BDBM16836
Wt: 562.4
BDBM16837
Wt: 590.4
BDBM16838
Wt: 563.4
BDBM16839
Wt: 591.4
BDBM16840
Wt: 577.4
BDBM16841
Wt: 613.4
BDBM16842
Wt: 623.5
BDBM16843
Wt: 615.5
BDBM16845
Wt: 618.5
BDBM16846
Wt: 639.5
BDBM16847
Wt: 669.5
BDBM16848
Wt: 610.4
BDBM16850
Wt: 610.4
BDBM16851
Displayed 1 to 15 (of 30 total )  |  Next  |  Last  >>

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 30 hits for monomerid = 16835,16836,16837,16838,16839,16840,16841,16842,16843,16845,16846,16847,16848,16850,16851   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Integrin alpha4beta1 (VLA-4)


(Homo sapiens (Human))
BDBM16835
PNG
((2S)-2-{[(3S)-2-(4-cyclohexylbutanoyl)-2-azabicycl...)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC(=O)[C@@H]1C2CCC(CC2)N1C(=O)CCCC1CCCCC1
Show InChI InChI=1/C33H40Cl2N4O5/c34-25-18-36-19-26(35)29(25)31(41)37-23-13-9-21(10-14-23)17-27(33(43)44)38-32(42)30-22-11-15-24(16-12-22)39(30)28(40)8-4-7-20-5-2-1-3-6-20/h9-10,13-14,18-20,22,24,27,30H,1-8,11-12,15-17H2,(H,37,41)(H,38,42)(H,43,44)/t22?,24?,27-,30-/s2
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n/an/a 41n/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 alpha4beta7


(Homo sapiens (Human))
BDBM16851
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)Cc1cccnc1
Show InChI InChI=1/C30H29Cl2N5O5/c31-22-15-34-16-23(32)26(22)28(39)35-20-7-3-17(4-8-20)12-24(30(41)42)36-29(40)27-19-5-9-21(10-6-19)37(27)25(38)13-18-2-1-11-33-14-18/h1-4,7-8,11,14-16,19,21,24,27H,5-6,9-10,12-13H2,(H,35,39)(H,36,40)(H,41,42)/t19?,21?,24-,27-/s2
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n/an/a 62n/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
Integrin alpha4beta1 (VLA-4)


(Homo sapiens (Human))
BDBM16837
PNG
((2S)-2-{[(3S)-2-(3-aminopropanoyl)-2-azabicyclo[2....)
Show SMILES NCCC(=O)N1C2CCC(CC2)[C@H]1C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)C(O)=O
Show InChI InChI=1/C26H29Cl2N5O5/c27-18-12-30-13-19(28)22(18)24(35)31-16-5-1-14(2-6-16)11-20(26(37)38)32-25(36)23-15-3-7-17(8-4-15)33(23)21(34)9-10-29/h1-2,5-6,12-13,15,17,20,23H,3-4,7-11,29H2,(H,31,35)(H,32,36)(H,37,38)/t15?,17?,20-,23-/s2
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n/an/a 28n/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 alpha4beta1 (VLA-4)


(Homo sapiens (Human))
BDBM16838
PNG
((2S)-3-{4-[(3,5-dichloropyridine-4-)amido]phenyl}-...)
Show SMILES CN(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/C28H33Cl2N5O5/c1-34(2)12-11-23(36)35-19-9-5-17(6-10-19)25(35)27(38)33-22(28(39)40)13-16-3-7-18(8-4-16)32-26(37)24-20(29)14-31-15-21(24)30/h3-4,7-8,14-15,17,19,22,25H,5-6,9-13H2,1-2H3,(H,32,37)(H,33,38)(H,39,40)/t17?,19?,22-,25-/s2
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n/an/a 24n/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 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
Integrin alpha4beta1 (VLA-4)


(Homo sapiens (Human))
BDBM16840
PNG
((2S)-3-{4-[(3,5-dichloropyridine-4-)amido]phenyl}-...)
Show SMILES CC(C)(O)CC(=O)N1C2CCC(CC2)[C@H]1C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)C(O)=O
Show InChI InChI=1/C28H32Cl2N4O6/c1-28(2,40)12-22(35)34-18-9-5-16(6-10-18)24(34)26(37)33-21(27(38)39)11-15-3-7-17(8-4-15)32-25(36)23-19(29)13-31-14-20(23)30/h3-4,7-8,13-14,16,18,21,24,40H,5-6,9-12H2,1-2H3,(H,32,36)(H,33,37)(H,38,39)/t16?,18?,21-,24-/s2
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n/an/a 14n/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 alpha4beta1 (VLA-4)


(Homo sapiens (Human))
BDBM16841
PNG
((2S)-3-{4-[(3,5-dichloropyridine-4-)amido]phenyl}-...)
Show SMILES COCCC(=O)N1C2CCC(CC2)[C@H]1C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)C(O)=O
Show InChI InChI=1/C27H30Cl2N4O6/c1-39-11-10-22(34)33-18-8-4-16(5-9-18)24(33)26(36)32-21(27(37)38)12-15-2-6-17(7-3-15)31-25(35)23-19(28)13-30-14-20(23)29/h2-3,6-7,13-14,16,18,21,24H,4-5,8-12H2,1H3,(H,31,35)(H,32,36)(H,37,38)/t16?,18?,21-,24-/s2
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n/an/a 8n/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 alpha4beta1 (VLA-4)


(Homo sapiens (Human))
BDBM16842
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)c1ccccc1F
Show InChI InChI=1/C30H27Cl2FN4O5/c31-21-14-34-15-22(32)25(21)27(38)35-18-9-5-16(6-10-18)13-24(30(41)42)36-28(39)26-17-7-11-19(12-8-17)37(26)29(40)20-3-1-2-4-23(20)33/h1-6,9-10,14-15,17,19,24,26H,7-8,11-13H2,(H,35,38)(H,36,39)(H,41,42)/t17?,19?,24-,26-/s2
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n/an/a 440n/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 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
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
Integrin alpha4beta1 (VLA-4)


(Homo sapiens (Human))
BDBM16846
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)CN1CCOCC1
Show InChI InChI=1/C29H33Cl2N5O6/c30-21-14-32-15-22(31)25(21)27(38)33-19-5-1-17(2-6-19)13-23(29(40)41)34-28(39)26-18-3-7-20(8-4-18)36(26)24(37)16-35-9-11-42-12-10-35/h1-2,5-6,14-15,18,20,23,26H,3-4,7-13,16H2,(H,33,38)(H,34,39)(H,40,41)/t18?,20?,23-,26-/s2
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n/an/a 10n/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 alpha4beta1 (VLA-4)


(Homo sapiens (Human))
BDBM16847
PNG
((2S)-3-{4-[(3,5-dichloropyridine-4-)amido]phenyl}-...)
Show SMILES COc1ccc(CC(=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/C32H32Cl2N4O6/c1-44-23-12-4-19(5-13-23)15-27(39)38-22-10-6-20(7-11-22)29(38)31(41)37-26(32(42)43)14-18-2-8-21(9-3-18)36-30(40)28-24(33)16-35-17-25(28)34/h2-5,8-9,12-13,16-17,20,22,26,29H,6-7,10-11,14-15H2,1H3,(H,36,40)(H,37,41)(H,42,43)/t20?,22?,26-,29-/s2
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n/an/a 8n/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 alpha4beta1 (VLA-4)


(Homo sapiens (Human))
BDBM16848
PNG
((2S)-3-{4-[(3,5-dichloropyridine-4-)amido]phenyl}-...)
Show SMILES COc1cc(CC(=O)N2C3CCC(CC3)[C@H]2C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(O)=O)cc(OC)c1
Show InChI InChI=1/C33H34Cl2N4O7/c1-45-23-11-19(12-24(15-23)46-2)14-28(40)39-22-9-5-20(6-10-22)30(39)32(42)38-27(33(43)44)13-18-3-7-21(8-4-18)37-31(41)29-25(34)16-36-17-26(29)35/h3-4,7-8,11-12,15-17,20,22,27,30H,5-6,9-10,13-14H2,1-2H3,(H,37,41)(H,38,42)(H,43,44)/t20?,22?,27-,30-/s2
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n/an/a 23n/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 alpha4beta1 (VLA-4)


(Homo sapiens (Human))
BDBM16850
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)Cc1ccccn1
Show InChI InChI=1/C30H29Cl2N5O5/c31-22-15-33-16-23(32)26(22)28(39)35-19-8-4-17(5-9-19)13-24(30(41)42)36-29(40)27-18-6-10-21(11-7-18)37(27)25(38)14-20-3-1-2-12-34-20/h1-5,8-9,12,15-16,18,21,24,27H,6-7,10-11,13-14H2,(H,35,39)(H,36,40)(H,41,42)/t18?,21?,24-,27-/s2
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n/an/a 25n/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))
BDBM16851
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)Cc1cccnc1
Show InChI InChI=1/C30H29Cl2N5O5/c31-22-15-34-16-23(32)26(22)28(39)35-20-7-3-17(4-8-20)12-24(30(41)42)36-29(40)27-19-5-9-21(10-6-19)37(27)25(38)13-18-2-1-11-33-14-18/h1-4,7-8,11,14-16,19,21,24,27H,5-6,9-10,12-13H2,(H,35,39)(H,36,40)(H,41,42)/t19?,21?,24-,27-/s2
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n/an/a 20n/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))
BDBM16835
PNG
((2S)-2-{[(3S)-2-(4-cyclohexylbutanoyl)-2-azabicycl...)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC(=O)[C@@H]1C2CCC(CC2)N1C(=O)CCCC1CCCCC1
Show InChI InChI=1/C33H40Cl2N4O5/c34-25-18-36-19-26(35)29(25)31(41)37-23-13-9-21(10-14-23)17-27(33(43)44)38-32(42)30-22-11-15-24(16-12-22)39(30)28(40)8-4-7-20-5-2-1-3-6-20/h9-10,13-14,18-20,22,24,27,30H,1-8,11-12,15-17H2,(H,37,41)(H,38,42)(H,43,44)/t22?,24?,27-,30-/s2
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n/an/a 250n/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
Integrin alpha4beta7


(Homo sapiens (Human))
BDBM16836
PNG
((2S)-2-{[(3S)-2-(3-{[(tert-butoxy)carbonyl]amino}p...)
Show SMILES CC(C)(C)OC(=O)NCCC(=O)N1C2CCC(CC2)[C@H]1C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)C(O)=O
Show InChI InChI=1/C31H37Cl2N5O7/c1-31(2,3)45-30(44)35-13-12-24(39)38-20-10-6-18(7-11-20)26(38)28(41)37-23(29(42)43)14-17-4-8-19(9-5-17)36-27(40)25-21(32)15-34-16-22(25)33/h4-5,8-9,15-16,18,20,23,26H,6-7,10-14H2,1-3H3,(H,35,44)(H,36,40)(H,37,41)(H,42,43)/t18?,20?,23-,26-/s2
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n/an/a 30n/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
Integrin alpha4beta7


(Homo sapiens (Human))
BDBM16837
PNG
((2S)-2-{[(3S)-2-(3-aminopropanoyl)-2-azabicyclo[2....)
Show SMILES NCCC(=O)N1C2CCC(CC2)[C@H]1C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)C(O)=O
Show InChI InChI=1/C26H29Cl2N5O5/c27-18-12-30-13-19(28)22(18)24(35)31-16-5-1-14(2-6-16)11-20(26(37)38)32-25(36)23-15-3-7-17(8-4-15)33(23)21(34)9-10-29/h1-2,5-6,12-13,15,17,20,23H,3-4,7-11,29H2,(H,31,35)(H,32,36)(H,37,38)/t15?,17?,20-,23-/s2
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n/an/a 60n/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
Integrin alpha4beta7


(Homo sapiens (Human))
BDBM16838
PNG
((2S)-3-{4-[(3,5-dichloropyridine-4-)amido]phenyl}-...)
Show SMILES CN(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/C28H33Cl2N5O5/c1-34(2)12-11-23(36)35-19-9-5-17(6-10-19)25(35)27(38)33-22(28(39)40)13-16-3-7-18(8-4-16)32-26(37)24-20(29)14-31-15-21(24)30/h3-4,7-8,14-15,17,19,22,25H,5-6,9-13H2,1-2H3,(H,32,37)(H,33,38)(H,39,40)/t17?,19?,22-,25-/s2
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n/an/a 180n/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
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
Integrin alpha4beta7


(Homo sapiens (Human))
BDBM16840
PNG
((2S)-3-{4-[(3,5-dichloropyridine-4-)amido]phenyl}-...)
Show SMILES CC(C)(O)CC(=O)N1C2CCC(CC2)[C@H]1C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)C(O)=O
Show InChI InChI=1/C28H32Cl2N4O6/c1-28(2,40)12-22(35)34-18-9-5-16(6-10-18)24(34)26(37)33-21(27(38)39)11-15-3-7-17(8-4-15)32-25(36)23-19(29)13-31-14-20(23)30/h3-4,7-8,13-14,16,18,21,24,40H,5-6,9-12H2,1-2H3,(H,32,36)(H,33,37)(H,38,39)/t16?,18?,21-,24-/s2
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n/an/a 47n/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
Integrin alpha4beta7


(Homo sapiens (Human))
BDBM16841
PNG
((2S)-3-{4-[(3,5-dichloropyridine-4-)amido]phenyl}-...)
Show SMILES COCCC(=O)N1C2CCC(CC2)[C@H]1C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)C(O)=O
Show InChI InChI=1/C27H30Cl2N4O6/c1-39-11-10-22(34)33-18-8-4-16(5-9-18)24(33)26(36)32-21(27(37)38)12-15-2-6-17(7-3-15)31-25(35)23-19(28)13-30-14-20(23)29/h2-3,6-7,13-14,16,18,21,24H,4-5,8-12H2,1H3,(H,31,35)(H,32,36)(H,37,38)/t16?,18?,21-,24-/s2
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n/an/a 110n/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
Integrin alpha4beta7


(Homo sapiens (Human))
BDBM16842
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)c1ccccc1F
Show InChI InChI=1/C30H27Cl2FN4O5/c31-21-14-34-15-22(32)25(21)27(38)35-18-9-5-16(6-10-18)13-24(30(41)42)36-28(39)26-17-7-11-19(12-8-17)37(26)29(40)20-3-1-2-4-23(20)33/h1-6,9-10,14-15,17,19,24,26H,7-8,11-13H2,(H,35,38)(H,36,39)(H,41,42)/t17?,19?,24-,26-/s2
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n/an/a 150n/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
Integrin alpha4beta7


(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 7n/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
Integrin alpha4beta7


(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 41n/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
Integrin alpha4beta7


(Homo sapiens (Human))
BDBM16846
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)CN1CCOCC1
Show InChI InChI=1/C29H33Cl2N5O6/c30-21-14-32-15-22(31)25(21)27(38)33-19-5-1-17(2-6-19)13-23(29(40)41)34-28(39)26-18-3-7-20(8-4-18)36(26)24(37)16-35-9-11-42-12-10-35/h1-2,5-6,14-15,18,20,23,26H,3-4,7-13,16H2,(H,33,38)(H,34,39)(H,40,41)/t18?,20?,23-,26-/s2
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n/an/a 30n/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
Integrin alpha4beta7


(Homo sapiens (Human))
BDBM16847
PNG
((2S)-3-{4-[(3,5-dichloropyridine-4-)amido]phenyl}-...)
Show SMILES COc1ccc(CC(=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/C32H32Cl2N4O6/c1-44-23-12-4-19(5-13-23)15-27(39)38-22-10-6-20(7-11-22)29(38)31(41)37-26(32(42)43)14-18-2-8-21(9-3-18)36-30(40)28-24(33)16-35-17-25(28)34/h2-5,8-9,12-13,16-17,20,22,26,29H,6-7,10-11,14-15H2,1H3,(H,36,40)(H,37,41)(H,42,43)/t20?,22?,26-,29-/s2
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n/an/a 110n/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
Integrin alpha4beta7


(Homo sapiens (Human))
BDBM16848
PNG
((2S)-3-{4-[(3,5-dichloropyridine-4-)amido]phenyl}-...)
Show SMILES COc1cc(CC(=O)N2C3CCC(CC3)[C@H]2C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(O)=O)cc(OC)c1
Show InChI InChI=1/C33H34Cl2N4O7/c1-45-23-11-19(12-24(15-23)46-2)14-28(40)39-22-9-5-20(6-10-22)30(39)32(42)38-27(33(43)44)13-18-3-7-21(8-4-18)37-31(41)29-25(34)16-36-17-26(29)35/h3-4,7-8,11-12,15-17,20,22,27,30H,5-6,9-10,13-14H2,1-2H3,(H,37,41)(H,38,42)(H,43,44)/t20?,22?,27-,30-/s2
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n/an/a 140n/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
Integrin alpha4beta7


(Homo sapiens (Human))
BDBM16850
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)Cc1ccccn1
Show InChI InChI=1/C30H29Cl2N5O5/c31-22-15-33-16-23(32)26(22)28(39)35-19-8-4-17(5-9-19)13-24(30(41)42)36-29(40)27-18-6-10-21(11-7-18)37(27)25(38)14-20-3-1-2-12-34-20/h1-5,8-9,12,15-16,18,21,24,27H,6-7,10-11,13-14H2,(H,35,39)(H,36,40)(H,41,42)/t18?,21?,24-,27-/s2
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n/an/a 32n/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
Integrin alpha4beta1 (VLA-4)


(Homo sapiens (Human))
BDBM16836
PNG
((2S)-2-{[(3S)-2-(3-{[(tert-butoxy)carbonyl]amino}p...)
Show SMILES CC(C)(C)OC(=O)NCCC(=O)N1C2CCC(CC2)[C@H]1C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)C(O)=O
Show InChI InChI=1/C31H37Cl2N5O7/c1-31(2,3)45-30(44)35-13-12-24(39)38-20-10-6-18(7-11-20)26(38)28(41)37-23(29(42)43)14-17-4-8-19(9-5-17)36-27(40)25-21(32)15-34-16-22(25)33/h4-5,8-9,15-16,18,20,23,26H,6-7,10-14H2,1-3H3,(H,35,44)(H,36,40)(H,37,41)(H,42,43)/t18?,20?,23-,26-/s2
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n/an/a 9n/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