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13 similar compounds to monomer 16856

Compile data set for download or QSAR
Wt: 643.6
BDBM16835
Wt: 662.5
BDBM16836
Wt: 562.4
BDBM16837
Wt: 563.4
BDBM16839
Wt: 591.4
BDBM16840
Wt: 577.4
BDBM16841
Wt: 623.5
BDBM16843
Wt: 618.5
BDBM16846
Wt: 575.4
BDBM16831
Wt: 589.5
BDBM16832
Wt: 589.5
BDBM16833
Wt: 615.5
BDBM16834
Wt: 575.5
BDBM16862

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 26 hits for monomerid = 16835,16836,16837,16839,16840,16841,16843,16846,16831,16832,16833,16834,16862   
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))
BDBM16831
PNG
((2S)-3-{4-[(3,5-dichloropyridine-4-)amido]phenyl}-...)
Show SMILES CC(C)(C)C(=O)N1C2CCC(CC2)[C@H]1C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)C(O)=O
Show InChI InChI=1/C28H32Cl2N4O5/c1-28(2,3)27(39)34-18-10-6-16(7-11-18)23(34)25(36)33-21(26(37)38)12-15-4-8-17(9-5-15)32-24(35)22-19(29)13-31-14-20(22)30/h4-5,8-9,13-14,16,18,21,23H,6-7,10-12H2,1-3H3,(H,32,35)(H,33,36)(H,37,38)/t16?,18?,21-,23-/s2
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n/an/a 390n/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))
BDBM16862
PNG
((2S)-3-{4-[(3,5-dichloropyridine-4-)amido]phenyl}-...)
Show SMILES CC(C)(C)CCN1C2CCC(CC2)[C@H]1C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)C(O)=O
Show InChI InChI=1/C29H36Cl2N4O4/c1-29(2,3)12-13-35-20-10-6-18(7-11-20)25(35)27(37)34-23(28(38)39)14-17-4-8-19(9-5-17)33-26(36)24-21(30)15-32-16-22(24)31/h4-5,8-9,15-16,18,20,23,25H,6-7,10-14H2,1-3H3,(H,33,36)(H,34,37)(H,38,39)/t18?,20?,23-,25-/s2
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n/an/a 94n/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))
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 alpha4beta1 (VLA-4)


(Homo sapiens (Human))
BDBM16834
PNG
((2S)-2-{[(3S)-2-(3-cyclopentylpropanoyl)-2-azabicy...)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC(=O)[C@@H]1C2CCC(CC2)N1C(=O)CCC1CCCC1
Show InChI InChI=1/C31H36Cl2N4O5/c32-23-16-34-17-24(33)27(23)29(39)35-21-10-5-19(6-11-21)15-25(31(41)42)36-30(40)28-20-8-12-22(13-9-20)37(28)26(38)14-7-18-3-1-2-4-18/h5-6,10-11,16-18,20,22,25,28H,1-4,7-9,12-15H2,(H,35,39)(H,36,40)(H,41,42)/t20?,22?,25-,28-/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))
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 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
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))
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))
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))
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))
BDBM16862
PNG
((2S)-3-{4-[(3,5-dichloropyridine-4-)amido]phenyl}-...)
Show SMILES CC(C)(C)CCN1C2CCC(CC2)[C@H]1C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)C(O)=O
Show InChI InChI=1/C29H36Cl2N4O4/c1-29(2,3)12-13-35-20-10-6-18(7-11-20)25(35)27(37)34-23(28(38)39)14-17-4-8-19(9-5-17)33-26(36)24-21(30)15-32-16-22(24)31/h4-5,8-9,15-16,18,20,23,25H,6-7,10-14H2,1-3H3,(H,33,36)(H,34,37)(H,38,39)/t18?,20?,23-,25-/s2
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n/an/a 47n/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))
BDBM16831
PNG
((2S)-3-{4-[(3,5-dichloropyridine-4-)amido]phenyl}-...)
Show SMILES CC(C)(C)C(=O)N1C2CCC(CC2)[C@H]1C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)C(O)=O
Show InChI InChI=1/C28H32Cl2N4O5/c1-28(2,3)27(39)34-18-10-6-16(7-11-18)23(34)25(36)33-21(26(37)38)12-15-4-8-17(9-5-15)32-24(35)22-19(29)13-31-14-20(22)30/h4-5,8-9,13-14,16,18,21,23H,6-7,10-12H2,1-3H3,(H,32,35)(H,33,36)(H,37,38)/t16?,18?,21-,23-/s2
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n/an/a 830n/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))
BDBM16832
PNG
((2S)-3-{4-[(3,5-dichloropyridine-4-)amido]phenyl}-...)
Show SMILES CC(C)(C)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/C29H34Cl2N4O5/c1-29(2,3)13-23(36)35-19-10-6-17(7-11-19)25(35)27(38)34-22(28(39)40)12-16-4-8-18(9-5-16)33-26(37)24-20(30)14-32-15-21(24)31/h4-5,8-9,14-15,17,19,22,25H,6-7,10-13H2,1-3H3,(H,33,37)(H,34,38)(H,39,40)/t17?,19?,22-,25-/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))
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 15n/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))
BDBM16834
PNG
((2S)-2-{[(3S)-2-(3-cyclopentylpropanoyl)-2-azabicy...)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC(=O)[C@@H]1C2CCC(CC2)N1C(=O)CCC1CCCC1
Show InChI InChI=1/C31H36Cl2N4O5/c32-23-16-34-17-24(33)27(23)29(39)35-21-10-5-19(6-11-21)15-25(31(41)42)36-30(40)28-20-8-12-22(13-9-20)37(28)26(38)14-7-18-3-1-2-4-18/h5-6,10-11,16-18,20,22,25,28H,1-4,7-9,12-15H2,(H,35,39)(H,36,40)(H,41,42)/t20?,22?,25-,28-/s2
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n/an/a 27n/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))
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))
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))
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))
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 alpha4beta1 (VLA-4)


(Homo sapiens (Human))
BDBM16832
PNG
((2S)-3-{4-[(3,5-dichloropyridine-4-)amido]phenyl}-...)
Show SMILES CC(C)(C)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/C29H34Cl2N4O5/c1-29(2,3)13-23(36)35-19-10-6-17(7-11-19)25(35)27(38)34-22(28(39)40)12-16-4-8-18(9-5-16)33-26(37)24-20(30)14-32-15-21(24)31/h4-5,8-9,14-15,17,19,22,25H,6-7,10-13H2,1-3H3,(H,33,37)(H,34,38)(H,39,40)/t17?,19?,22-,25-/s2
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n/an/a 89n/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