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6 similar compounds to monomer 17224

Compile data set for download or QSAR
Wt: 630.5
BDBM16867
Wt: 562.6
BDBM17222
Wt: 679.0
BDBM50139079
Wt: 644.5
BDBM50139083
Wt: 630.5
BDBM50139088
Wt: 575.6
BDBM50139089

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 10 hits for monomerid = 16867,17222,50139079,50139083,50139088,50139089   
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))
BDBM16867
PNG
((2S)-2-{[(3S)-2-(benzenesulfonyl)-2-azabicyclo[2.2...)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)NC(=O)[C@@H]1C2CCC(CC2)N1S(=O)(=O)c1ccccc1
Show InChI InChI=1/C30H29Cl2N3O6S/c31-23-7-4-8-24(32)26(23)28(36)33-20-13-9-18(10-14-20)17-25(30(38)39)34-29(37)27-19-11-15-21(16-12-19)35(27)42(40,41)22-5-2-1-3-6-22/h1-10,13-14,19,21,25,27H,11-12,15-17H2,(H,33,36)(H,34,37)(H,38,39)/t19?,21?,25-,27-/s2
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n/an/a 19n/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))
BDBM16867
PNG
((2S)-2-{[(3S)-2-(benzenesulfonyl)-2-azabicyclo[2.2...)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)NC(=O)[C@@H]1C2CCC(CC2)N1S(=O)(=O)c1ccccc1
Show InChI InChI=1/C30H29Cl2N3O6S/c31-23-7-4-8-24(32)26(23)28(36)33-20-13-9-18(10-14-20)17-25(30(38)39)34-29(37)27-19-11-15-21(16-12-19)35(27)42(40,41)22-5-2-1-3-6-22/h1-10,13-14,19,21,25,27H,11-12,15-17H2,(H,33,36)(H,34,37)(H,38,39)/t19?,21?,25-,27-/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))
BDBM17222
PNG
((2S)-2-{[(3S)-2-(benzenesulfonyl)-2-azabicyclo[2.2...)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2ccncc2)cc1)NC(=O)[C@@H]1C2CCC(CC2)N1S(=O)(=O)c1ccccc1
Show InChI InChI=1/C29H30N4O6S/c34-27(21-14-16-30-17-15-21)31-22-10-6-19(7-11-22)18-25(29(36)37)32-28(35)26-20-8-12-23(13-9-20)33(26)40(38,39)24-4-2-1-3-5-24/h1-7,10-11,14-17,20,23,25-26H,8-9,12-13,18H2,(H,31,34)(H,32,35)(H,36,37)/t20?,23?,25-,26-/s2
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n/an/a 36n/an/an/an/a7.423



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 14: 4208-16 (2006)


Article DOI: 10.1016/j.bmc.2006.01.067
BindingDB Entry DOI: 10.7270/Q2RJ4GR4
More data for this
Ligand-Target Pair
Integrin alpha4beta7


(Homo sapiens (Human))
BDBM17222
PNG
((2S)-2-{[(3S)-2-(benzenesulfonyl)-2-azabicyclo[2.2...)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2ccncc2)cc1)NC(=O)[C@@H]1C2CCC(CC2)N1S(=O)(=O)c1ccccc1
Show InChI InChI=1/C29H30N4O6S/c34-27(21-14-16-30-17-15-21)31-22-10-6-19(7-11-22)18-25(29(36)37)32-28(35)26-20-8-12-23(13-9-20)33(26)40(38,39)24-4-2-1-3-5-24/h1-7,10-11,14-17,20,23,25-26H,8-9,12-13,18H2,(H,31,34)(H,32,35)(H,36,37)/t20?,23?,25-,26-/s2
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n/an/a 120n/an/an/an/a7.423



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 14: 4208-16 (2006)


Article DOI: 10.1016/j.bmc.2006.01.067
BindingDB Entry DOI: 10.7270/Q2RJ4GR4
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50139088
PNG
((S)-2-[((R)-2-Benzenesulfonyl-2-aza-bicyclo[2.2.2]...)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)NC(=O)[C@H]1C2CCC(CC2)N1S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C30H29Cl2N3O6S/c31-23-7-4-8-24(32)26(23)28(36)33-20-13-9-18(10-14-20)17-25(30(38)39)34-29(37)27-19-11-15-21(16-12-19)35(27)42(40,41)22-5-2-1-3-6-22/h1-10,13-14,19,21,25,27H,11-12,15-17H2,(H,33,36)(H,34,37)(H,38,39)/t19?,21?,25-,27+/m0/s1
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n/an/a 1.60E+3n/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research & Development

Curated by ChEMBL


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


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


Article DOI: 10.1016/j.bmcl.2003.11.063
BindingDB Entry DOI: 10.7270/Q28S4PB9
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM16867
PNG
((2S)-2-{[(3S)-2-(benzenesulfonyl)-2-azabicyclo[2.2...)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)NC(=O)[C@@H]1C2CCC(CC2)N1S(=O)(=O)c1ccccc1
Show InChI InChI=1/C30H29Cl2N3O6S/c31-23-7-4-8-24(32)26(23)28(36)33-20-13-9-18(10-14-20)17-25(30(38)39)34-29(37)27-19-11-15-21(16-12-19)35(27)42(40,41)22-5-2-1-3-6-22/h1-10,13-14,19,21,25,27H,11-12,15-17H2,(H,33,36)(H,34,37)(H,38,39)/t19?,21?,25-,27-/s2
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n/an/a 19n/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research & Development

Curated by ChEMBL


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


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


Article DOI: 10.1016/j.bmcl.2003.11.063
BindingDB Entry DOI: 10.7270/Q28S4PB9
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50139089
PNG
((S)-3-(4-Benzoylamino-phenyl)-2-{[2-(toluene-4-sul...)
Show SMILES Cc1ccc(cc1)S(=O)(=O)N1C2CCC(CC2)C1C(=O)N[C@@H](Cc1ccc(NC(=O)c2ccccc2)cc1)C(O)=O
Show InChI InChI=1S/C31H33N3O6S/c1-20-7-17-26(18-8-20)41(39,40)34-25-15-11-22(12-16-25)28(34)30(36)33-27(31(37)38)19-21-9-13-24(14-10-21)32-29(35)23-5-3-2-4-6-23/h2-10,13-14,17-18,22,25,27-28H,11-12,15-16,19H2,1H3,(H,32,35)(H,33,36)(H,37,38)/t22?,25?,27-,28?/m0/s1
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n/an/a 900n/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research & Development

Curated by ChEMBL


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


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


Article DOI: 10.1016/j.bmcl.2003.11.063
BindingDB Entry DOI: 10.7270/Q28S4PB9
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50139083
PNG
((S)-3-[4-(2,6-Dichloro-benzoylamino)-phenyl]-2-{[2...)
Show SMILES Cc1ccc(cc1)S(=O)(=O)N1C2CCC(CC2)C1C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(O)=O
Show InChI InChI=1S/C31H31Cl2N3O6S/c1-18-5-15-23(16-6-18)43(41,42)36-22-13-9-20(10-14-22)28(36)30(38)35-26(31(39)40)17-19-7-11-21(12-8-19)34-29(37)27-24(32)3-2-4-25(27)33/h2-8,11-12,15-16,20,22,26,28H,9-10,13-14,17H2,1H3,(H,34,37)(H,35,38)(H,39,40)/t20?,22?,26-,28?/m0/s1
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n/an/a 45n/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research & Development

Curated by ChEMBL


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


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


Article DOI: 10.1016/j.bmcl.2003.11.063
BindingDB Entry DOI: 10.7270/Q28S4PB9
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM17222
PNG
((2S)-2-{[(3S)-2-(benzenesulfonyl)-2-azabicyclo[2.2...)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2ccncc2)cc1)NC(=O)[C@@H]1C2CCC(CC2)N1S(=O)(=O)c1ccccc1
Show InChI InChI=1/C29H30N4O6S/c34-27(21-14-16-30-17-15-21)31-22-10-6-19(7-11-22)18-25(29(36)37)32-28(35)26-20-8-12-23(13-9-20)33(26)40(38,39)24-4-2-1-3-5-24/h1-7,10-11,14-17,20,23,25-26H,8-9,12-13,18H2,(H,31,34)(H,32,35)(H,36,37)/t20?,23?,25-,26-/s2
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n/an/a 36n/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research & Development

Curated by ChEMBL


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


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


Article DOI: 10.1016/j.bmcl.2003.11.063
BindingDB Entry DOI: 10.7270/Q28S4PB9
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50139079
PNG
((S)-2-{[2-(Toluene-4-sulfonyl)-2-aza-bicyclo[2.2.2...)
Show SMILES Cc1ccc(cc1)S(=O)(=O)N1C2CCC(CC2)C1C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cc(Cl)cc2Cl)cc1)C(O)=O
Show InChI InChI=1S/C31H30Cl3N3O6S/c1-17-2-12-23(13-3-17)44(42,43)37-22-10-6-19(7-11-22)28(37)30(39)36-26(31(40)41)14-18-4-8-21(9-5-18)35-29(38)27-24(33)15-20(32)16-25(27)34/h2-5,8-9,12-13,15-16,19,22,26,28H,6-7,10-11,14H2,1H3,(H,35,38)(H,36,39)(H,40,41)/t19?,22?,26-,28?/m0/s1
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n/an/a 51n/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research & Development

Curated by ChEMBL


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


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


Article DOI: 10.1016/j.bmcl.2003.11.063
BindingDB Entry DOI: 10.7270/Q28S4PB9
More data for this
Ligand-Target Pair