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16 similar compounds to monomer 17223

Compile data set for download or QSAR
Wt: 630.5
BDBM16867
Wt: 562.6
BDBM17222
Wt: 591.4
BDBM50128322
Wt: 679.0
BDBM50139079
Wt: 699.5
BDBM50139082
Wt: 644.5
BDBM50139083
Wt: 682.5
BDBM50139084
Wt: 682.5
BDBM50139085
Wt: 637.5
BDBM50139087
Wt: 630.5
BDBM50139088
Wt: 575.6
BDBM50139089
Wt: 672
BDBM50139092
Wt: 700.4
BDBM50139094
Wt: 675.3
BDBM50258531
Wt: 729.4
BDBM50258536
Displayed 1 to 15 (of 16 total )  |  Next  |  Last  >>

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 23 hits for monomerid = 16867,17222,50128322,50139079,50139082,50139083,50139084,50139085,50139087,50139088,50139089,50139092,50139094,50258531,50258536   
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
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50128322
PNG
((S)-2-[((S)-1-Benzenesulfonyl-pyrrolidine-2-carbon...)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C26H24Cl2N4O6S/c27-19-14-29-15-20(28)23(19)25(34)30-17-10-8-16(9-11-17)13-21(26(35)36)31-24(33)22-7-4-12-32(22)39(37,38)18-5-2-1-3-6-18/h1-3,5-6,8-11,14-15,21-22H,4,7,12-13H2,(H,30,34)(H,31,33)(H,35,36)/t21-,22-/m0/s1
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n/an/a 0.150n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of VLA-4 binding in Jurkat cells in the presence of Mg2+


Bioorg Med Chem Lett 13: 1891-5 (2003)


Article DOI: 10.1016/s0960-894x(03)00308-1
BindingDB Entry DOI: 10.7270/Q2JW8G62
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
Integrin alpha-4


(Homo sapiens (Human))
BDBM50258531
PNG
(CHEMBL507665 | N-{N-[(3,5-Dichlorophenyl)sulfonyl]...)
Show SMILES N[C@@H]1C[C@H](N(C1)S(=O)(=O)c1cc(Cl)cc(Cl)c1)C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)C(O)=O
Show InChI InChI=1/C26H23Cl4N5O6S/c27-14-6-15(28)8-18(7-14)42(40,41)35-12-16(31)9-22(35)24(36)34-21(26(38)39)5-13-1-3-17(4-2-13)33-25(37)23-19(29)10-32-11-20(23)30/h1-4,6-8,10-11,16,21-22H,5,9,12,31H2,(H,33,37)(H,34,36)(H,38,39)/t16-,21+,22+/s2
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n/an/a 0.400n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]-(S)-2-((2S,4R)-4-(azetidin-1-yl)-1-(3-iodophenylsulfonyl)pyrrolidine-2-carboxamido)-3-(4-(3,5-dichloroisonicotinamido)phenyl)p...


J Med Chem 52: 3449-52 (2009)


Article DOI: 10.1021/jm900257b
BindingDB Entry DOI: 10.7270/Q2TT4QT9
More data for this
Ligand-Target Pair
Integrin alpha-4


(Homo sapiens (Human))
BDBM50258536
PNG
(CHEMBL445303 | N-{N-[(3,5-Dichlorophenyl)sulfonyl]...)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC(=O)[C@@H]1C[C@H](CN1S(=O)(=O)c1cc(Cl)cc(Cl)c1)NC1CCC1
Show InChI InChI=1/C30H29Cl4N5O6S/c31-17-9-18(32)11-22(10-17)46(44,45)39-15-21(36-19-2-1-3-19)12-26(39)28(40)38-25(30(42)43)8-16-4-6-20(7-5-16)37-29(41)27-23(33)13-35-14-24(27)34/h4-7,9-11,13-14,19,21,25-26,36H,1-3,8,12,15H2,(H,37,41)(H,38,40)(H,42,43)/t21-,25+,26+/s2
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]-(S)-2-((2S,4R)-4-(azetidin-1-yl)-1-(3-iodophenylsulfonyl)pyrrolidine-2-carboxamido)-3-(4-(3,5-dichloroisonicotinamido)phenyl)p...


J Med Chem 52: 3449-52 (2009)


Article DOI: 10.1021/jm900257b
BindingDB Entry DOI: 10.7270/Q2TT4QT9
More data for this
Ligand-Target Pair
Integrin alpha-4


(Homo sapiens (Human))
BDBM50258531
PNG
(CHEMBL507665 | N-{N-[(3,5-Dichlorophenyl)sulfonyl]...)
Show SMILES N[C@@H]1C[C@H](N(C1)S(=O)(=O)c1cc(Cl)cc(Cl)c1)C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)C(O)=O
Show InChI InChI=1/C26H23Cl4N5O6S/c27-14-6-15(28)8-18(7-14)42(40,41)35-12-16(31)9-22(35)24(36)34-21(26(38)39)5-13-1-3-17(4-2-13)33-25(37)23-19(29)10-32-11-20(23)30/h1-4,6-8,10-11,16,21-22H,5,9,12,31H2,(H,33,37)(H,34,36)(H,38,39)/t16-,21+,22+/s2
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n/an/a 0.0900n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]-(S)-2-((2S,4R)-4-(azetidin-1-yl)-1-(3-iodophenylsulfonyl)pyrrolidine-2-carboxamido)-3-(4-(3,5-dichloroisonicotinamido)phenyl)p...


J Med Chem 52: 3449-52 (2009)


Article DOI: 10.1021/jm900257b
BindingDB Entry DOI: 10.7270/Q2TT4QT9
More data for this
Ligand-Target Pair
Integrin alpha-4


(Homo sapiens (Human))
BDBM50258536
PNG
(CHEMBL445303 | N-{N-[(3,5-Dichlorophenyl)sulfonyl]...)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC(=O)[C@@H]1C[C@H](CN1S(=O)(=O)c1cc(Cl)cc(Cl)c1)NC1CCC1
Show InChI InChI=1/C30H29Cl4N5O6S/c31-17-9-18(32)11-22(10-17)46(44,45)39-15-21(36-19-2-1-3-19)12-26(39)28(40)38-25(30(42)43)8-16-4-6-20(7-5-16)37-29(41)27-23(33)13-35-14-24(27)34/h4-7,9-11,13-14,19,21,25-26,36H,1-3,8,12,15H2,(H,37,41)(H,38,40)(H,42,43)/t21-,25+,26+/s2
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n/an/a 0.100n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]-(S)-2-((2S,4R)-4-(azetidin-1-yl)-1-(3-iodophenylsulfonyl)pyrrolidine-2-carboxamido)-3-(4-(3,5-dichloroisonicotinamido)phenyl)p...


J Med Chem 52: 3449-52 (2009)


Article DOI: 10.1021/jm900257b
BindingDB Entry DOI: 10.7270/Q2TT4QT9
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50139092
PNG
((S)-2-{[2-(5-Chloro-thiophene-2-sulfonyl)-2-aza-bi...)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2cc(Cl)nc(Cl)c2)cc1)NC(=O)C1C2CCC(CC2)N1S(=O)(=O)c1ccc(Cl)s1
Show InChI InChI=1S/C27H25Cl3N4O6S2/c28-20-12-16(13-21(29)33-20)25(35)31-17-5-1-14(2-6-17)11-19(27(37)38)32-26(36)24-15-3-7-18(8-4-15)34(24)42(39,40)23-10-9-22(30)41-23/h1-2,5-6,9-10,12-13,15,18-19,24H,3-4,7-8,11H2,(H,31,35)(H,32,36)(H,37,38)/t15?,18?,19-,24?/m0/s1
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n/an/a 11n/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))
BDBM50139082
PNG
((S)-3-{4-[(2,6-Dichloro-pyridine-4-carbonyl)-amino...)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2cc(Cl)nc(Cl)c2)cc1)NC(=O)C1C2CCC(CC2)N1S(=O)(=O)c1ccccc1C(F)(F)F
Show InChI InChI=1S/C30H27Cl2F3N4O6S/c31-24-14-18(15-25(32)38-24)27(40)36-19-9-5-16(6-10-19)13-22(29(42)43)37-28(41)26-17-7-11-20(12-8-17)39(26)46(44,45)23-4-2-1-3-21(23)30(33,34)35/h1-6,9-10,14-15,17,20,22,26H,7-8,11-13H2,(H,36,40)(H,37,41)(H,42,43)/t17?,20?,22-,26?/m0/s1
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n/an/a 18n/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
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))
BDBM50139085
PNG
((S)-3-{4-[(2,6-Dichloro-pyridine-4-carbonyl)-amino...)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2cc(Cl)nc(Cl)c2)cc1)NC(=O)[C@@H]1C2CCC(CC2)N1S(=O)(=O)c1cccc2ccncc12
Show InChI InChI=1S/C32H29Cl2N5O6S/c33-27-15-21(16-28(34)38-27)30(40)36-22-8-4-18(5-9-22)14-25(32(42)43)37-31(41)29-20-6-10-23(11-7-20)39(29)46(44,45)26-3-1-2-19-12-13-35-17-24(19)26/h1-5,8-9,12-13,15-17,20,23,25,29H,6-7,10-11,14H2,(H,36,40)(H,37,41)(H,42,43)/t20?,23?,25-,29-/m0/s1
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n/an/a 12n/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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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))
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))
BDBM50139084
PNG
((S)-3-{4-[(2,6-Dichloro-pyridine-4-carbonyl)-amino...)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2cc(Cl)nc(Cl)c2)cc1)NC(=O)[C@@H]1C2CCC(CC2)N1S(=O)(=O)c1cccc2cccnc12
Show InChI InChI=1S/C32H29Cl2N5O6S/c33-26-16-21(17-27(34)38-26)30(40)36-22-10-6-18(7-11-22)15-24(32(42)43)37-31(41)29-20-8-12-23(13-9-20)39(29)46(44,45)25-5-1-3-19-4-2-14-35-28(19)25/h1-7,10-11,14,16-17,20,23-24,29H,8-9,12-13,15H2,(H,36,40)(H,37,41)(H,42,43)/t20?,23?,24-,29-/m0/s1
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n/an/a 150n/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))
BDBM50139094
PNG
((S)-2-{[2-(2,6-Dichloro-benzenesulfonyl)-2-aza-bic...)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2cc(Cl)nc(Cl)c2)cc1)NC(=O)C1C2CCC(CC2)N1S(=O)(=O)c1c(Cl)cccc1Cl
Show InChI InChI=1S/C29H26Cl4N4O6S/c30-20-2-1-3-21(31)26(20)44(42,43)37-19-10-6-16(7-11-19)25(37)28(39)35-22(29(40)41)12-15-4-8-18(9-5-15)34-27(38)17-13-23(32)36-24(33)14-17/h1-5,8-9,13-14,16,19,22,25H,6-7,10-12H2,(H,34,38)(H,35,39)(H,40,41)/t16?,19?,22-,25?/m0/s1
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n/an/a 105n/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))
BDBM50139087
PNG
((S)-3-{4-[(2,6-Dichloro-pyridine-4-carbonyl)-amino...)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2cc(Cl)nc(Cl)c2)cc1)NC(=O)[C@@H]1C2CCC(CC2)N1S(=O)(=O)c1cccs1
Show InChI InChI=1S/C27H26Cl2N4O6S2/c28-21-13-17(14-22(29)32-21)25(34)30-18-7-3-15(4-8-18)12-20(27(36)37)31-26(35)24-16-5-9-19(10-6-16)33(24)41(38,39)23-2-1-11-40-23/h1-4,7-8,11,13-14,16,19-20,24H,5-6,9-10,12H2,(H,30,34)(H,31,35)(H,36,37)/t16?,19?,20-,24-/m0/s1
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n/an/a 5n/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research & Development

Curated by ChEMBL


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


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


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


(Homo sapiens (Human))
BDBM50128322
PNG
((S)-2-[((S)-1-Benzenesulfonyl-pyrrolidine-2-carbon...)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C26H24Cl2N4O6S/c27-19-14-29-15-20(28)23(19)25(34)30-17-10-8-16(9-11-17)13-21(26(35)36)31-24(33)22-7-4-12-32(22)39(37,38)18-5-2-1-3-6-18/h1-3,5-6,8-11,14-15,21-22H,4,7,12-13H2,(H,30,34)(H,31,33)(H,35,36)/t21-,22-/m0/s1
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n/an/a 0.130n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [125I]VCAM-Ig binding to VLA-4 of Jurkat cells in the presence of [Ca2+]


Bioorg Med Chem Lett 13: 1891-5 (2003)


Article DOI: 10.1016/s0960-894x(03)00308-1
BindingDB Entry DOI: 10.7270/Q2JW8G62
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50128322
PNG
((S)-2-[((S)-1-Benzenesulfonyl-pyrrolidine-2-carbon...)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C26H24Cl2N4O6S/c27-19-14-29-15-20(28)23(19)25(34)30-17-10-8-16(9-11-17)13-21(26(35)36)31-24(33)22-7-4-12-32(22)39(37,38)18-5-2-1-3-6-18/h1-3,5-6,8-11,14-15,21-22H,4,7,12-13H2,(H,30,34)(H,31,33)(H,35,36)/t21-,22-/m0/s1
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n/an/a 0.130n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [125I]VCAM-Ig binding to VLA-4 of Jurkat cells in the presence of [Ca2+]


Bioorg Med Chem Lett 13: 1891-5 (2003)


Article DOI: 10.1016/s0960-894x(03)00308-1
BindingDB Entry DOI: 10.7270/Q2JW8G62
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