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Compile Data Set for Download or QSAR

Found 60 hits Enz. Inhib. hit(s) with all data for assayid = 1 entry = 2096   
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 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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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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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))
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))
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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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))
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))
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
Integrin alpha4beta7


(Homo sapiens (Human))
BDBM16813
PNG
((2S)-2-[(2,6-dichlorophenyl)formamido]-3-{4-[5-(di...)
Show SMILES Cn1ncc(OC(F)F)c(-c2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(O)=O)cc2)c1=O
Show InChI InChI=1/C22H17Cl2F2N3O5/c1-29-20(31)17(16(10-27-29)34-22(25)26)12-7-5-11(6-8-12)9-15(21(32)33)28-19(30)18-13(23)3-2-4-14(18)24/h2-8,10,15,22H,9H2,1H3,(H,28,30)(H,32,33)/t15-/s2
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n/an/a 8n/an/an/an/an/a4



Johnson & Johnson Pharmaceutical



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


J Med Chem 49: 3402-11 (2006)


Article DOI: 10.1021/jm060031q
BindingDB Entry DOI: 10.7270/Q2Z60M9V
More data for this
Ligand-Target Pair
Integrin alpha4beta7


(Homo sapiens (Human))
BDBM16819
PNG
((2S)-3-{4-[5-(cyclohexyloxy)-2-methyl-3-oxo-2,3-di...)
Show SMILES Cn1ncc(OC2CCCCC2)c(-c2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(O)=O)cc2)c1=O
Show InChI InChI=1/C27H27Cl2N3O5/c1-32-26(34)23(22(15-30-32)37-18-6-3-2-4-7-18)17-12-10-16(11-13-17)14-21(27(35)36)31-25(33)24-19(28)8-5-9-20(24)29/h5,8-13,15,18,21H,2-4,6-7,14H2,1H3,(H,31,33)(H,35,36)/t21-/s2
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n/an/a 11n/an/an/an/an/a4



Johnson & Johnson Pharmaceutical



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


J Med Chem 49: 3402-11 (2006)


Article DOI: 10.1021/jm060031q
BindingDB Entry DOI: 10.7270/Q2Z60M9V
More data for this
Ligand-Target Pair
Integrin alpha4beta7


(Homo sapiens (Human))
BDBM16814
PNG
((2S)-3-[4-(5-amino-2-methyl-3-oxo-2,3-dihydropyrid...)
Show SMILES Cn1ncc(N)c(-c2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(O)=O)cc2)c1=O
Show InChI InChI=1/C21H18Cl2N4O4/c1-27-20(29)17(15(24)10-25-27)12-7-5-11(6-8-12)9-16(21(30)31)26-19(28)18-13(22)3-2-4-14(18)23/h2-8,10,16H,9,24H2,1H3,(H,26,28)(H,30,31)/t16-/s2
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n/an/a 13n/an/an/an/an/a4



Johnson & Johnson Pharmaceutical



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


J Med Chem 49: 3402-11 (2006)


Article DOI: 10.1021/jm060031q
BindingDB Entry DOI: 10.7270/Q2Z60M9V
More data for this
Ligand-Target Pair
Integrin alpha4beta7


(Homo sapiens (Human))
BDBM16815
PNG
((2S)-2-[(2,6-dichlorophenyl)formamido]-3-{4-[2-met...)
Show SMILES Cn1ncc(N2CCCC2)c(-c2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(O)=O)cc2)c1=O
Show InChI InChI=1/C25H24Cl2N4O4/c1-30-24(33)21(20(14-28-30)31-11-2-3-12-31)16-9-7-15(8-10-16)13-19(25(34)35)29-23(32)22-17(26)5-4-6-18(22)27/h4-10,14,19H,2-3,11-13H2,1H3,(H,29,32)(H,34,35)/t19-/s2
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n/an/a 16n/an/an/an/an/a4



Johnson & Johnson Pharmaceutical



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


J Med Chem 49: 3402-11 (2006)


Article DOI: 10.1021/jm060031q
BindingDB Entry DOI: 10.7270/Q2Z60M9V
More data for this
Ligand-Target Pair
Integrin alpha4beta7


(Homo sapiens (Human))
BDBM16825
PNG
((2S)-3-[4-(5-methoxy-2-methyl-3-oxo-2,3-dihydropyr...)
Show SMILES COc1cnn(C)c(=O)c1-c1ccc(C[C@H](NC(=O)N(C)CC(C)C)C(O)=O)cc1
Show InChI InChI=1/C21H28N4O5/c1-13(2)12-24(3)21(29)23-16(20(27)28)10-14-6-8-15(9-7-14)18-17(30-5)11-22-25(4)19(18)26/h6-9,11,13,16H,10,12H2,1-5H3,(H,23,29)(H,27,28)/t16-/s2
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n/an/a 17n/an/an/an/an/a4



Johnson & Johnson Pharmaceutical



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


J Med Chem 49: 3402-11 (2006)


Article DOI: 10.1021/jm060031q
BindingDB Entry DOI: 10.7270/Q2Z60M9V
More data for this
Ligand-Target Pair
Integrin alpha4beta7


(Homo sapiens (Human))
BDBM16806
PNG
((2S)-2-[(2,6-dichlorophenyl)formamido]-3-[4-(5-met...)
Show SMILES COc1cnn(-c2ccccc2)c(=O)c1-c1ccc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(O)=O)cc1
Show InChI InChI=1/C27H21Cl2N3O5/c1-37-22-15-30-32(18-6-3-2-4-7-18)26(34)23(22)17-12-10-16(11-13-17)14-21(27(35)36)31-25(33)24-19(28)8-5-9-20(24)29/h2-13,15,21H,14H2,1H3,(H,31,33)(H,35,36)/t21-/s2
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n/an/a 18n/an/an/an/an/a4



Johnson & Johnson Pharmaceutical



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


J Med Chem 49: 3402-11 (2006)


Article DOI: 10.1021/jm060031q
BindingDB Entry DOI: 10.7270/Q2Z60M9V
More data for this
Ligand-Target Pair
Integrin alpha4beta7


(Homo sapiens (Human))
BDBM16826
PNG
((2S)-3-[4-(5-methoxy-2-methyl-3-oxo-2,3-dihydropyr...)
Show SMILES COc1cnn(C)c(=O)c1-c1ccc(C[C@H](NC(=O)N2CCCCC2C)C(O)=O)cc1
Show InChI InChI=1/C22H28N4O5/c1-14-6-4-5-11-26(14)22(30)24-17(21(28)29)12-15-7-9-16(10-8-15)19-18(31-3)13-23-25(2)20(19)27/h7-10,13-14,17H,4-6,11-12H2,1-3H3,(H,24,30)(H,28,29)/t14?,17-/s2
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n/an/a 29n/an/an/an/an/a4



Johnson & Johnson Pharmaceutical



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


J Med Chem 49: 3402-11 (2006)


Article DOI: 10.1021/jm060031q
BindingDB Entry DOI: 10.7270/Q2Z60M9V
More data for this
Ligand-Target Pair
Integrin alpha4beta1 (VLA-4)


(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 31n/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....


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))
BDBM16804
PNG
((2S)-2-[(2,6-dichlorophenyl)formamido]-3-[4-(5-met...)
Show SMILES COc1cn[nH]c(=O)c1-c1ccc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(O)=O)cc1
Show InChI InChI=1/C21H17Cl2N3O5/c1-31-16-10-24-26-20(28)17(16)12-7-5-11(6-8-12)9-15(21(29)30)25-19(27)18-13(22)3-2-4-14(18)23/h2-8,10,15H,9H2,1H3,(H,25,27)(H,26,28)(H,29,30)/t15-/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...


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))
BDBM16808
PNG
((2S)-3-[4-(2-tert-butyl-5-methoxy-3-oxo-2,3-dihydr...)
Show SMILES COc1cnn(c(=O)c1-c1ccc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(O)=O)cc1)C(C)(C)C
Show InChI InChI=1/C25H25Cl2N3O5/c1-25(2,3)30-23(32)20(19(35-4)13-28-30)15-10-8-14(9-11-15)12-18(24(33)34)29-22(31)21-16(26)6-5-7-17(21)27/h5-11,13,18H,12H2,1-4H3,(H,29,31)(H,33,34)/t18-/s2
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n/an/a 42n/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))
BDBM16811
PNG
((2S)-2-[(2,6-dichlorophenyl)formamido]-3-[4-(5-hyd...)
Show SMILES Cn1ncc(O)c(-c2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(O)=O)cc2)c1=O
Show InChI InChI=1/C21H17Cl2N3O5/c1-26-20(29)17(16(27)10-24-26)12-7-5-11(6-8-12)9-15(21(30)31)25-19(28)18-13(22)3-2-4-14(18)23/h2-8,10,15,27H,9H2,1H3,(H,25,28)(H,30,31)/t15-/s2
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n/an/a 49n/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))
BDBM16801
PNG
((2S)-2-[(2,6-dichlorophenyl)formamido]-3-[4-(2,6-d...)
Show SMILES COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(O)=O)cc1
Show InChI InChI=1/C24H21Cl2NO5/c1-31-19-7-4-8-20(32-2)21(19)15-11-9-14(10-12-15)13-18(24(29)30)27-23(28)22-16(25)5-3-6-17(22)26/h3-12,18H,13H2,1-2H3,(H,27,28)(H,29,30)/t18-/s2
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n/an/a 58n/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))
BDBM16820
PNG
((2S)-3-[4-(5-methoxy-2-methyl-3-oxo-2,3-dihydropyr...)
Show SMILES COc1cnn(C)c(=O)c1-c1ccc(C[C@H](NC(=O)N(C)c2ccccc2)C(O)=O)cc1
Show InChI InChI=1/C23H24N4O5/c1-26(17-7-5-4-6-8-17)23(31)25-18(22(29)30)13-15-9-11-16(12-10-15)20-19(32-3)14-24-27(2)21(20)28/h4-12,14,18H,13H2,1-3H3,(H,25,31)(H,29,30)/t18-/s2
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n/an/a 63n/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 alpha4beta1 (VLA-4)


(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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n/an/a 66n/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....


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))
BDBM16821
PNG
((2S)-3-[4-(5-methoxy-2-methyl-3-oxo-2,3-dihydropyr...)
Show SMILES COc1cnn(C)c(=O)c1-c1ccc(C[C@H](NC(=O)N(C(C)C)c2ccccc2)C(O)=O)cc1
Show InChI InChI=1/C25H28N4O5/c1-16(2)29(19-8-6-5-7-9-19)25(33)27-20(24(31)32)14-17-10-12-18(13-11-17)22-21(34-4)15-26-28(3)23(22)30/h5-13,15-16,20H,14H2,1-4H3,(H,27,33)(H,31,32)/t20-/s2
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n/an/a 92n/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))
BDBM16824
PNG
((2S)-2-{[(2-hydroxyethyl)(methyl)carbamoyl]amino}-...)
Show SMILES COc1cnn(C)c(=O)c1-c1ccc(C[C@H](NC(=O)N(C)CCO)C(O)=O)cc1
Show InChI InChI=1/C19H24N4O6/c1-22(8-9-24)19(28)21-14(18(26)27)10-12-4-6-13(7-5-12)16-15(29-3)11-20-23(2)17(16)25/h4-7,11,14,24H,8-10H2,1-3H3,(H,21,28)(H,26,27)/t14-/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...


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))
BDBM16805
PNG
((2S)-3-[4-(2-benzyl-5-methoxy-3-oxo-2,3-dihydropyr...)
Show SMILES COc1cnn(Cc2ccccc2)c(=O)c1-c1ccc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(O)=O)cc1
Show InChI InChI=1/C28H23Cl2N3O5/c1-38-23-15-31-33(16-18-6-3-2-4-7-18)27(35)24(23)19-12-10-17(11-13-19)14-22(28(36)37)32-26(34)25-20(29)8-5-9-21(25)30/h2-13,15,22H,14,16H2,1H3,(H,32,34)(H,36,37)/t22-/s2
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n/an/a 100n/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))
BDBM16830
PNG
((2S)-2-{[(tert-butoxy)carbonyl]amino}-3-{4-[2-(2-h...)
Show SMILES COc1cnn(CCO)c(=O)c1-c1ccc(C[C@H](NC(=O)OC(C)(C)C)C(O)=O)cc1
Show InChI InChI=1/C21H27N3O7/c1-21(2,3)31-20(29)23-15(19(27)28)11-13-5-7-14(8-6-13)17-16(30-4)12-22-24(9-10-25)18(17)26/h5-8,12,15,25H,9-11H2,1-4H3,(H,23,29)(H,27,28)/t15-/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...


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))
BDBM16815
PNG
((2S)-2-[(2,6-dichlorophenyl)formamido]-3-{4-[2-met...)
Show SMILES Cn1ncc(N2CCCC2)c(-c2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(O)=O)cc2)c1=O
Show InChI InChI=1/C25H24Cl2N4O4/c1-30-24(33)21(20(14-28-30)31-11-2-3-12-31)16-9-7-15(8-10-16)13-19(25(34)35)29-23(32)22-17(26)5-4-6-18(22)27/h4-10,14,19H,2-3,11-13H2,1H3,(H,29,32)(H,34,35)/t19-/s2
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n/an/a 110n/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....


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))
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 130n/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....


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))
BDBM16819
PNG
((2S)-3-{4-[5-(cyclohexyloxy)-2-methyl-3-oxo-2,3-di...)
Show SMILES Cn1ncc(OC2CCCCC2)c(-c2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(O)=O)cc2)c1=O
Show InChI InChI=1/C27H27Cl2N3O5/c1-32-26(34)23(22(15-30-32)37-18-6-3-2-4-7-18)17-12-10-16(11-13-17)14-21(27(35)36)31-25(33)24-19(28)8-5-9-20(24)29/h5,8-13,15,18,21H,2-4,6-7,14H2,1H3,(H,31,33)(H,35,36)/t21-/s2
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n/an/a 150n/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....


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))
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 170n/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....


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))
BDBM16803
PNG
((2R)-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 170n/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 alpha4beta1 (VLA-4)


(Homo sapiens (Human))
BDBM16801
PNG
((2S)-2-[(2,6-dichlorophenyl)formamido]-3-[4-(2,6-d...)
Show SMILES COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(O)=O)cc1
Show InChI InChI=1/C24H21Cl2NO5/c1-31-19-7-4-8-20(32-2)21(19)15-11-9-14(10-12-15)13-18(24(29)30)27-23(28)22-16(25)5-3-6-17(22)26/h3-12,18H,13H2,1-2H3,(H,27,28)(H,29,30)/t18-/s2
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n/an/a 200n/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....


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))
BDBM16813
PNG
((2S)-2-[(2,6-dichlorophenyl)formamido]-3-{4-[5-(di...)
Show SMILES Cn1ncc(OC(F)F)c(-c2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(O)=O)cc2)c1=O
Show InChI InChI=1/C22H17Cl2F2N3O5/c1-29-20(31)17(16(10-27-29)34-22(25)26)12-7-5-11(6-8-12)9-15(21(32)33)28-19(30)18-13(23)3-2-4-14(18)24/h2-8,10,15,22H,9H2,1H3,(H,28,30)(H,32,33)/t15-/s2
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n/an/a 280n/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....


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))
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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n/an/a 300n/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....


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))
BDBM16807
PNG
((2S)-3-[4-(2-cyclohexyl-5-methoxy-3-oxo-2,3-dihydr...)
Show SMILES COc1cnn(C2CCCCC2)c(=O)c1-c1ccc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(O)=O)cc1
Show InChI InChI=1/C27H27Cl2N3O5/c1-37-22-15-30-32(18-6-3-2-4-7-18)26(34)23(22)17-12-10-16(11-13-17)14-21(27(35)36)31-25(33)24-19(28)8-5-9-20(24)29/h5,8-13,15,18,21H,2-4,6-7,14H2,1H3,(H,31,33)(H,35,36)/t21-/s2
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n/an/a 330n/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))
BDBM16822
PNG
((2S)-3-[4-(5-methoxy-2-methyl-3-oxo-2,3-dihydropyr...)
Show SMILES CCCN(C(=O)N[C@@H](Cc1ccc(cc1)-c1c(OC)cnn(C)c1=O)C(O)=O)c1ccccc1
Show InChI InChI=1/C25H28N4O5/c1-4-14-29(19-8-6-5-7-9-19)25(33)27-20(24(31)32)15-17-10-12-18(13-11-17)22-21(34-3)16-26-28(2)23(22)30/h5-13,16,20H,4,14-15H2,1-3H3,(H,27,33)(H,31,32)/t20-/s2
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n/an/a 350n/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 alpha4beta1 (VLA-4)


(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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n/an/a 360n/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....


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))
BDBM16814
PNG
((2S)-3-[4-(5-amino-2-methyl-3-oxo-2,3-dihydropyrid...)
Show SMILES Cn1ncc(N)c(-c2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(O)=O)cc2)c1=O
Show InChI InChI=1/C21H18Cl2N4O4/c1-27-20(29)17(15(24)10-25-27)12-7-5-11(6-8-12)9-16(21(30)31)26-19(28)18-13(22)3-2-4-14(18)23/h2-8,10,16H,9,24H2,1H3,(H,26,28)(H,30,31)/t16-/s2
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n/an/a 370n/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....


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))
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 480n/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....


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))
BDBM16811
PNG
((2S)-2-[(2,6-dichlorophenyl)formamido]-3-[4-(5-hyd...)
Show SMILES Cn1ncc(O)c(-c2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(O)=O)cc2)c1=O
Show InChI InChI=1/C21H17Cl2N3O5/c1-26-20(29)17(16(27)10-24-26)12-7-5-11(6-8-12)9-15(21(30)31)25-19(28)18-13(22)3-2-4-14(18)23/h2-8,10,15,27H,9H2,1H3,(H,25,28)(H,30,31)/t15-/s2
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n/an/a 480n/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....


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))
BDBM16805
PNG
((2S)-3-[4-(2-benzyl-5-methoxy-3-oxo-2,3-dihydropyr...)
Show SMILES COc1cnn(Cc2ccccc2)c(=O)c1-c1ccc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(O)=O)cc1
Show InChI InChI=1/C28H23Cl2N3O5/c1-38-23-15-31-33(16-18-6-3-2-4-7-18)27(35)24(23)19-12-10-17(11-13-19)14-22(28(36)37)32-26(34)25-20(29)8-5-9-21(25)30/h2-13,15,22H,14,16H2,1H3,(H,32,34)(H,36,37)/t22-/s2
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n/an/a 520n/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....


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))
BDBM16828
PNG
((2S)-2-{[(benzyloxy)carbonyl]amino}-3-[4-(5-methox...)
Show SMILES COc1cnn(C)c(=O)c1-c1ccc(C[C@H](NC(=O)OCc2ccccc2)C(O)=O)cc1
Show InChI InChI=1/C23H23N3O6/c1-26-21(27)20(19(31-2)13-24-26)17-10-8-15(9-11-17)12-18(22(28)29)25-23(30)32-14-16-6-4-3-5-7-16/h3-11,13,18H,12,14H2,1-2H3,(H,25,30)(H,28,29)/t18-/s2
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n/an/a 570n/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))
BDBM16827
PNG
((2S)-3-[4-(5-methoxy-2-methyl-3-oxo-2,3-dihydropyr...)
Show SMILES COC(=O)N[C@@H](Cc1ccc(cc1)-c1c(OC)cnn(C)c1=O)C(O)=O
Show InChI InChI=1/C17H19N3O6/c1-20-15(21)14(13(25-2)9-18-20)11-6-4-10(5-7-11)8-12(16(22)23)19-17(24)26-3/h4-7,9,12H,8H2,1-3H3,(H,19,24)(H,22,23)/t12-/s2
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n/an/a 710n/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 alpha4beta1 (VLA-4)


(Homo sapiens (Human))
BDBM16808
PNG
((2S)-3-[4-(2-tert-butyl-5-methoxy-3-oxo-2,3-dihydr...)
Show SMILES COc1cnn(c(=O)c1-c1ccc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(O)=O)cc1)C(C)(C)C
Show InChI InChI=1/C25H25Cl2N3O5/c1-25(2,3)30-23(32)20(19(35-4)13-28-30)15-10-8-14(9-11-15)12-18(24(33)34)29-22(31)21-16(26)6-5-7-17(21)27/h5-11,13,18H,12H2,1-4H3,(H,29,31)(H,33,34)/t18-/s2
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n/an/a 790n/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....


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))
BDBM16829
PNG
((2S)-2-{[(tert-butoxy)carbonyl]amino}-3-[4-(5-meth...)
Show SMILES COc1cnn(C)c(=O)c1-c1ccc(C[C@H](NC(=O)OC(C)(C)C)C(O)=O)cc1
Show InChI InChI=1/C20H25N3O6/c1-20(2,3)29-19(27)22-14(18(25)26)10-12-6-8-13(9-7-12)16-15(28-5)11-21-23(4)17(16)24/h6-9,11,14H,10H2,1-5H3,(H,22,27)(H,25,26)/t14-/s2
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n/an/a 810n/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 alpha4beta1 (VLA-4)


(Homo sapiens (Human))
BDBM16803
PNG
((2R)-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>1.00E+3n/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....


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))
BDBM16804
PNG
((2S)-2-[(2,6-dichlorophenyl)formamido]-3-[4-(5-met...)
Show SMILES COc1cn[nH]c(=O)c1-c1ccc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(O)=O)cc1
Show InChI InChI=1/C21H17Cl2N3O5/c1-31-16-10-24-26-20(28)17(16)12-7-5-11(6-8-12)9-15(21(29)30)25-19(27)18-13(22)3-2-4-14(18)23/h2-8,10,15H,9H2,1H3,(H,25,27)(H,26,28)(H,29,30)/t15-/s2
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n/an/a 1.00E+3n/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....


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))
BDBM16823
PNG
((2S)-2-[(dimethylcarbamoyl)amino]-3-[4-(5-methoxy-...)
Show SMILES COc1cnn(C)c(=O)c1-c1ccc(C[C@H](NC(=O)N(C)C)C(O)=O)cc1
Show InChI InChI=1/C18H22N4O5/c1-21(2)18(26)20-13(17(24)25)9-11-5-7-12(8-6-11)15-14(27-4)10-19-22(3)16(15)23/h5-8,10,13H,9H2,1-4H3,(H,20,26)(H,24,25)/t13-/s2
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n/an/a 1.50E+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 alpha4beta1 (VLA-4)


(Homo sapiens (Human))
BDBM16826
PNG
((2S)-3-[4-(5-methoxy-2-methyl-3-oxo-2,3-dihydropyr...)
Show SMILES COc1cnn(C)c(=O)c1-c1ccc(C[C@H](NC(=O)N2CCCCC2C)C(O)=O)cc1
Show InChI InChI=1/C22H28N4O5/c1-14-6-4-5-11-26(14)22(30)24-17(21(28)29)12-15-7-9-16(10-8-15)19-18(31-3)13-23-25(2)20(19)27/h7-10,13-14,17H,4-6,11-12H2,1-3H3,(H,24,30)(H,28,29)/t14?,17-/s2
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n/an/a 1.80E+3n/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....


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))
BDBM16825
PNG
((2S)-3-[4-(5-methoxy-2-methyl-3-oxo-2,3-dihydropyr...)
Show SMILES COc1cnn(C)c(=O)c1-c1ccc(C[C@H](NC(=O)N(C)CC(C)C)C(O)=O)cc1
Show InChI InChI=1/C21H28N4O5/c1-13(2)12-24(3)21(29)23-16(20(27)28)10-14-6-8-15(9-7-14)18-17(30-5)11-22-25(4)19(18)26/h6-9,11,13,16H,10,12H2,1-5H3,(H,23,29)(H,27,28)/t16-/s2
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n/an/a 1.80E+3n/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....


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))
BDBM16806
PNG
((2S)-2-[(2,6-dichlorophenyl)formamido]-3-[4-(5-met...)
Show SMILES COc1cnn(-c2ccccc2)c(=O)c1-c1ccc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(O)=O)cc1
Show InChI InChI=1/C27H21Cl2N3O5/c1-37-22-15-30-32(18-6-3-2-4-7-18)26(34)23(22)17-12-10-16(11-13-17)14-21(27(35)36)31-25(33)24-19(28)8-5-9-20(24)29/h2-13,15,21H,14H2,1H3,(H,31,33)(H,35,36)/t21-/s2
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n/an/a 3.90E+3n/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....


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
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