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Compile Data Set for Download or QSAR

Found 81 hits with Last Name = 'carolyn fisher' and Initial = 'm'   
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 α4β7


(Homo sapiens (Human))
BDBM50372987
PNG
(CHEMBL258255)
Show SMILES Cn1ncc(-c2ccc(cc2)S(C)(=O)=O)c(-c2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(O)=O)cc2)c1=O
Show InChI InChI=1S/C28H23Cl2N3O6S/c1-33-27(35)24(20(15-31-33)17-10-12-19(13-11-17)40(2,38)39)18-8-6-16(7-9-18)14-23(28(36)37)32-26(34)25-21(29)4-3-5-22(25)30/h3-13,15,23H,14H2,1-2H3,(H,32,34)(H,36,37)/t23-/m0/s1
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n/an/a 2n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Inhibition of human integrin alpha-4-beta-7-mediated K562 cell adhesion to immobilized MAdCAM1


Bioorg Med Chem Lett 18: 1331-5 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.022
BindingDB Entry DOI: 10.7270/Q2TD9Z6W
More data for this
Ligand-Target Pair
Integrin α4β7


(Homo sapiens (Human))
BDBM50373006
PNG
(CHEMBL273183)
Show SMILES Cn1ncc(-c2ccc(cc2)C(N)=O)c(-c2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(O)=O)cc2)c1=O
Show InChI InChI=1S/C28H22Cl2N4O5/c1-34-27(37)23(19(14-32-34)16-9-11-18(12-10-16)25(31)35)17-7-5-15(6-8-17)13-22(28(38)39)33-26(36)24-20(29)3-2-4-21(24)30/h2-12,14,22H,13H2,1H3,(H2,31,35)(H,33,36)(H,38,39)/t22-/m0/s1
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Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Inhibition of human integrin alpha-4-beta-7-mediated K562 cell adhesion to immobilized MAdCAM1


Bioorg Med Chem Lett 18: 1331-5 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.022
BindingDB Entry DOI: 10.7270/Q2TD9Z6W
More data for this
Ligand-Target Pair
Integrin α4β7


(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 |r|
Show InChI InChI=1S/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-/m0/s1
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n/an/a 3n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Inhibition of human integrin alpha-4-beta-7-mediated K562 cell adhesion to immobilized MAdCAM1


Bioorg Med Chem Lett 18: 1331-5 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.022
BindingDB Entry DOI: 10.7270/Q2TD9Z6W
More data for this
Ligand-Target Pair
Integrin α4β7


(Homo sapiens (Human))
BDBM50373012
PNG
(CHEMBL409728)
Show SMILES COc1cnn(C)c(=O)c1-c1ccc(C[C@H](NC(=O)c2ccc(cc2Cl)S(C)(=O)=O)C(O)=O)cc1
Show InChI InChI=1S/C23H22ClN3O7S/c1-27-22(29)20(19(34-2)12-25-27)14-6-4-13(5-7-14)10-18(23(30)31)26-21(28)16-9-8-15(11-17(16)24)35(3,32)33/h4-9,11-12,18H,10H2,1-3H3,(H,26,28)(H,30,31)/t18-/m0/s1
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n/an/a 4n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Inhibition of human integrin alpha-4-beta-7-mediated K562 cell adhesion to immobilized MAdCAM1


Bioorg Med Chem Lett 18: 1331-5 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.022
BindingDB Entry DOI: 10.7270/Q2TD9Z6W
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 |wU:25.26,3.23,TLB:23:25:28.27:30.31,THB:33:32:28.27:30.31,(7.65,2.92,;6.32,2.15,;6.32,.61,;4.99,2.92,;4.99,4.48,;6.32,5.24,;7.65,4.48,;8.99,5.24,;8.99,6.78,;10.33,7.54,;11.67,6.78,;11.67,5.24,;13.01,7.56,;12.98,9.08,;14.32,9.87,;14.32,11.42,;15.67,9.1,;15.67,7.56,;17.01,6.78,;14.33,6.8,;7.65,7.54,;6.32,6.77,;3.65,2.15,;2.31,2.92,;2.31,4.48,;.98,2.15,;-.58,3.08,;-.58,4.16,;-1.42,3.34,;-1.42,1.96,;-3.06,1.09,;-2.28,2.31,;.17,1.02,;.5,-.49,;-1.04,-.41,;1.96,-.97,;-.67,-1.53,;-.49,-3.06,;-1.91,-3.69,;-2.95,-2.53,;-2.17,-1.2,)|
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)


BindingDB Entry DOI: 10.7270/Q28S4PB9
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50372991
PNG
(CHEMBL256664)
Show SMILES COc1cnn(C)c(=O)c1-c1ccc(C[C@H](NC(=O)c2c(Cl)cncc2Cl)C(O)=O)cc1
Show InChI InChI=1S/C21H18Cl2N4O5/c1-27-20(29)17(16(32-2)10-25-27)12-5-3-11(4-6-12)7-15(21(30)31)26-19(28)18-13(22)8-24-9-14(18)23/h3-6,8-10,15H,7H2,1-2H3,(H,26,28)(H,30,31)/t15-/m0/s1
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Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Inhibition of human integrin alpha-4-beta-1-mediated Ramos cell adhesion to immobilized VCAM1


Bioorg Med Chem Lett 18: 1331-5 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.022
BindingDB Entry DOI: 10.7270/Q2TD9Z6W
More data for this
Ligand-Target Pair
Integrin α4β7


(Homo sapiens (Human))
BDBM50373002
PNG
(CHEMBL272966)
Show SMILES Cn1ncc(-c2ccc3OCOc3c2)c(-c2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(O)=O)cc2)c1=O
Show InChI InChI=1S/C28H21Cl2N3O6/c1-33-27(35)24(18(13-31-33)17-9-10-22-23(12-17)39-14-38-22)16-7-5-15(6-8-16)11-21(28(36)37)32-26(34)25-19(29)3-2-4-20(25)30/h2-10,12-13,21H,11,14H2,1H3,(H,32,34)(H,36,37)/t21-/m0/s1
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Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Inhibition of human integrin alpha-4-beta-7-mediated K562 cell adhesion to immobilized MAdCAM1


Bioorg Med Chem Lett 18: 1331-5 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.022
BindingDB Entry DOI: 10.7270/Q2TD9Z6W
More data for this
Ligand-Target Pair
Integrin α4β7


(Homo sapiens (Human))
BDBM50373000
PNG
(CHEMBL266525)
Show SMILES Cc1nccn1-c1cnn(C)c(=O)c1-c1ccc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(O)=O)cc1
Show InChI InChI=1S/C25H21Cl2N5O4/c1-14-28-10-11-32(14)20-13-29-31(2)24(34)21(20)16-8-6-15(7-9-16)12-19(25(35)36)30-23(33)22-17(26)4-3-5-18(22)27/h3-11,13,19H,12H2,1-2H3,(H,30,33)(H,35,36)/t19-/m0/s1
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n/an/a 7n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Inhibition of human integrin alpha-4-beta-7-mediated K562 cell adhesion to immobilized MAdCAM1


Bioorg Med Chem Lett 18: 1331-5 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.022
BindingDB Entry DOI: 10.7270/Q2TD9Z6W
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 |wU:3.23,TLB:23:25:28.27:30.31,THB:33:32:28.27:30.31,(7.72,1.46,;6.38,.69,;6.38,-.85,;5.05,1.46,;5.05,3,;6.38,3.77,;6.38,5.31,;7.71,6.08,;9.05,5.31,;10.39,6.08,;11.72,5.31,;11.72,3.77,;13.05,6.11,;14.38,5.32,;15.71,6.11,;17.06,5.31,;15.71,7.63,;14.37,8.4,;14.36,9.94,;13.04,7.61,;9.05,3.77,;7.72,3,;3.72,.69,;2.39,1.46,;2.39,3,;1.06,.69,;-.51,1.63,;-.51,2.7,;-1.33,1.88,;-1.33,.51,;-2.98,-.37,;-2.21,.84,;.26,-.44,;.57,-1.94,;-.97,-1.87,;2.04,-2.43,;-.58,-2.97,;-.41,-4.51,;-1.84,-5.14,;-2.86,-3.99,;-4.4,-4.14,;-2.09,-2.64,)|
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)


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 |wU:25.26,3.23,TLB:33:32:28.27:30.31,THB:23:25:28.27:30.31,(6.25,-.5,;4.92,-1.27,;4.92,-2.81,;3.59,-.5,;3.59,1.04,;4.92,1.82,;4.92,3.36,;6.25,4.13,;7.58,3.36,;8.93,4.13,;10.26,3.36,;10.26,1.82,;11.61,4.14,;11.58,5.67,;12.91,6.47,;12.91,8,;14.26,5.7,;14.26,4.14,;15.6,3.36,;12.93,3.37,;7.58,1.82,;6.25,1.04,;2.24,-1.27,;.91,-.5,;.91,1.04,;-.42,-1.27,;-1.98,-.34,;-3.69,-1.12,;-4.46,-2.34,;-2.82,-1.46,;-2.82,-.08,;-1.99,.74,;-1.23,-2.41,;-.9,-3.91,;.56,-4.4,;-2.45,-3.83,;-.9,-5.46,;-2.24,-6.23,;-2.24,-7.77,;-.9,-8.54,;.43,-7.77,;1.78,-8.53,;3.11,-7.76,;3.09,-6.2,;1.76,-5.45,;.43,-6.22,)|
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)


BindingDB Entry DOI: 10.7270/Q28S4PB9
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM17223
PNG
((2S)-2-{[(3S)-2-(benzenesulfonyl)-2-azabicyclo[2.2...)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2cc(Cl)nc(Cl)c2)cc1)NC(=O)[C@@H]1C2CCC(CC2)N1S(=O)(=O)c1ccccc1 |r,wU:25.26,3.23,TLB:23:25:28.27:30.31,THB:33:32:28.27:30.31,(27.15,-19.67,;25.82,-18.9,;24.49,-19.67,;25.82,-17.36,;27.15,-16.59,;28.49,-17.36,;29.82,-16.59,;31.15,-17.36,;31.15,-18.9,;32.49,-19.67,;33.82,-18.9,;33.82,-17.36,;35.16,-19.67,;36.49,-18.9,;37.82,-19.67,;39.16,-18.9,;37.82,-21.21,;36.49,-21.98,;36.49,-23.52,;35.16,-21.21,;29.82,-19.67,;28.49,-18.9,;24.49,-16.59,;24.09,-15.1,;25.18,-14.01,;22.6,-14.71,;22.6,-13.17,;23.93,-12.4,;23.45,-13.27,;22.12,-14.04,;20.78,-13.27,;21.27,-12.4,;22.12,-15.58,;21.35,-16.92,;20.95,-18.41,;22.68,-17.69,;19.81,-16.92,;19.04,-15.58,;17.5,-15.58,;16.73,-16.92,;17.5,-18.25,;19.04,-18.25,)|
Show InChI InChI=1S/C29H28Cl2N4O6S/c30-24-15-19(16-25(31)34-24)27(36)32-20-10-6-17(7-11-20)14-23(29(38)39)33-28(37)26-18-8-12-21(13-9-18)35(26)42(40,41)22-4-2-1-3-5-22/h1-7,10-11,15-16,18,21,23,26H,8-9,12-14H2,(H,32,36)(H,33,37)(H,38,39)/t18?,21?,23-,26-/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)


BindingDB Entry DOI: 10.7270/Q28S4PB9
More data for this
Ligand-Target Pair
Integrin α4β7


(Homo sapiens (Human))
BDBM50372986
PNG
(CHEMBL256237)
Show SMILES COc1ccc(cc1)-c1cnn(C)c(=O)c1-c1ccc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(O)=O)cc1
Show InChI InChI=1S/C28H23Cl2N3O5/c1-33-27(35)24(20(15-31-33)17-10-12-19(38-2)13-11-17)18-8-6-16(7-9-18)14-23(28(36)37)32-26(34)25-21(29)4-3-5-22(25)30/h3-13,15,23H,14H2,1-2H3,(H,32,34)(H,36,37)/t23-/m0/s1
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n/an/a 13n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Inhibition of human integrin alpha-4-beta-7-mediated K562 cell adhesion to immobilized MAdCAM1


Bioorg Med Chem Lett 18: 1331-5 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.022
BindingDB Entry DOI: 10.7270/Q2TD9Z6W
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 |wU:3.23,TLB:33:32:28.27:30.31,THB:23:25:28.27:30.31,(8.38,-1.87,;7.03,-2.64,;7.03,-4.18,;5.7,-1.87,;5.7,-.33,;7.03,.44,;7.03,1.98,;8.36,2.75,;9.71,1.98,;11.04,2.75,;12.37,1.98,;12.37,.44,;13.7,2.75,;15.03,1.98,;16.36,2.75,;17.71,1.98,;16.36,4.29,;15.03,5.06,;15.01,6.62,;13.7,4.29,;9.71,.44,;8.38,-.33,;4.37,-2.64,;3.04,-1.87,;3.04,-.33,;1.71,-2.64,;.15,-1.71,;-1.56,-2.5,;-2.33,-3.71,;-.68,-2.83,;-.68,-1.45,;.15,-.64,;.91,-3.78,;1.22,-5.28,;2.69,-5.76,;-.32,-5.2,;.07,-6.31,;-1.39,-5.82,;-2.54,-6.86,;-2.23,-8.38,;-.75,-8.85,;.4,-7.82,;1.85,-8.29,;2.18,-9.81,;2.99,-7.26,;1.01,-9.59,)|
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)


BindingDB Entry DOI: 10.7270/Q28S4PB9
More data for this
Ligand-Target Pair
Integrin α4β7


(Homo sapiens (Human))
BDBM50372991
PNG
(CHEMBL256664)
Show SMILES COc1cnn(C)c(=O)c1-c1ccc(C[C@H](NC(=O)c2c(Cl)cncc2Cl)C(O)=O)cc1
Show InChI InChI=1S/C21H18Cl2N4O5/c1-27-20(29)17(16(32-2)10-25-27)12-5-3-11(4-6-12)7-15(21(30)31)26-19(28)18-13(22)8-24-9-14(18)23/h3-6,8-10,15H,7H2,1-2H3,(H,26,28)(H,30,31)/t15-/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
Inhibition of human integrin alpha-4-beta-7-mediated K562 cell adhesion to immobilized MAdCAM1


Bioorg Med Chem Lett 18: 1331-5 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.022
BindingDB Entry DOI: 10.7270/Q2TD9Z6W
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 |r,wU:25.26,wD:3.23,TLB:23:25:27.28:31.30,THB:33:32:27.28:31.30,(12.01,-6.54,;13.34,-5.77,;13.34,-4.23,;14.67,-6.54,;16.01,-5.77,;17.34,-6.54,;18.67,-5.77,;20.01,-6.54,;20.01,-8.08,;21.34,-8.85,;22.67,-8.08,;22.67,-6.54,;24.01,-8.85,;25.34,-8.08,;25.34,-6.54,;26.68,-8.85,;26.68,-10.39,;25.34,-11.16,;24.01,-10.39,;22.67,-11.16,;18.67,-8.85,;17.34,-8.08,;14.67,-8.08,;13.58,-9.17,;13.98,-10.66,;12.1,-8.77,;10.76,-8,;10.76,-6.46,;11.25,-7.34,;11.25,-8.88,;9.91,-9.65,;9.43,-8.77,;12.58,-9.65,;12.18,-11.14,;13.67,-11.54,;12.18,-12.68,;10.69,-11.54,;10.25,-13.01,;8.75,-13.37,;7.7,-12.25,;8.14,-10.78,;9.64,-10.42,)|
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 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)


BindingDB Entry DOI: 10.7270/Q28S4PB9
More data for this
Ligand-Target Pair
Integrin α4β7


(Homo sapiens (Human))
BDBM50373004
PNG
(CHEMBL258134)
Show SMILES Cn1ncc(-c2ccc(F)cc2)c(-c2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(O)=O)cc2)c1=O
Show InChI InChI=1S/C27H20Cl2FN3O4/c1-33-26(35)23(19(14-31-33)16-9-11-18(30)12-10-16)17-7-5-15(6-8-17)13-22(27(36)37)32-25(34)24-20(28)3-2-4-21(24)29/h2-12,14,22H,13H2,1H3,(H,32,34)(H,36,37)/t22-/m0/s1
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n/an/a 19n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Inhibition of human integrin alpha-4-beta-7-mediated K562 cell adhesion to immobilized MAdCAM1


Bioorg Med Chem Lett 18: 1331-5 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.022
BindingDB Entry DOI: 10.7270/Q2TD9Z6W
More data for this
Ligand-Target Pair
Integrin α4β7


(Homo sapiens (Human))
BDBM50373011
PNG
(CHEMBL404430)
Show SMILES COc1cnn(C)c(=O)c1-c1ccc(C[C@H](NC(=O)c2cc(F)ccc2Cl)C(O)=O)cc1
Show InChI InChI=1S/C22H19ClFN3O5/c1-27-21(29)19(18(32-2)11-25-27)13-5-3-12(4-6-13)9-17(22(30)31)26-20(28)15-10-14(24)7-8-16(15)23/h3-8,10-11,17H,9H2,1-2H3,(H,26,28)(H,30,31)/t17-/m0/s1
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n/an/a 19n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Inhibition of human integrin alpha-4-beta-7-mediated K562 cell adhesion to immobilized MAdCAM1


Bioorg Med Chem Lett 18: 1331-5 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.022
BindingDB Entry DOI: 10.7270/Q2TD9Z6W
More data for this
Ligand-Target Pair
Integrin α4β7


(Homo sapiens (Human))
BDBM50373007
PNG
(CHEMBL256239)
Show SMILES Cn1ncc(-c2ccccc2)c(-c2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(O)=O)cc2)c1=O
Show InChI InChI=1S/C27H21Cl2N3O4/c1-32-26(34)23(19(15-30-32)17-6-3-2-4-7-17)18-12-10-16(11-13-18)14-22(27(35)36)31-25(33)24-20(28)8-5-9-21(24)29/h2-13,15,22H,14H2,1H3,(H,31,33)(H,35,36)/t22-/m0/s1
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n/an/a 21n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Inhibition of human integrin alpha-4-beta-7-mediated K562 cell adhesion to immobilized MAdCAM1


Bioorg Med Chem Lett 18: 1331-5 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.022
BindingDB Entry DOI: 10.7270/Q2TD9Z6W
More data for this
Ligand-Target Pair
Integrin α4β7


(Homo sapiens (Human))
BDBM50373001
PNG
(CHEMBL404318)
Show SMILES Cn1ncc(-c2cccc(c2)C(F)(F)F)c(-c2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(O)=O)cc2)c1=O
Show InChI InChI=1S/C28H20Cl2F3N3O4/c1-36-26(38)23(19(14-34-36)17-4-2-5-18(13-17)28(31,32)33)16-10-8-15(9-11-16)12-22(27(39)40)35-25(37)24-20(29)6-3-7-21(24)30/h2-11,13-14,22H,12H2,1H3,(H,35,37)(H,39,40)/t22-/m0/s1
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n/an/a 21n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Inhibition of human integrin alpha-4-beta-7-mediated K562 cell adhesion to immobilized MAdCAM1


Bioorg Med Chem Lett 18: 1331-5 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.022
BindingDB Entry DOI: 10.7270/Q2TD9Z6W
More data for this
Ligand-Target Pair
Integrin α4β7


(Homo sapiens (Human))
BDBM50373005
PNG
(CHEMBL402278)
Show SMILES Cn1ncc(-c2ccc(cc2)C#N)c(-c2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(O)=O)cc2)c1=O
Show InChI InChI=1S/C28H20Cl2N4O4/c1-34-27(36)24(20(15-32-34)18-9-7-17(14-31)8-10-18)19-11-5-16(6-12-19)13-23(28(37)38)33-26(35)25-21(29)3-2-4-22(25)30/h2-12,15,23H,13H2,1H3,(H,33,35)(H,37,38)/t23-/m0/s1
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n/an/a 23n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Inhibition of human integrin alpha-4-beta-7-mediated K562 cell adhesion to immobilized MAdCAM1


Bioorg Med Chem Lett 18: 1331-5 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.022
BindingDB Entry DOI: 10.7270/Q2TD9Z6W
More data for this
Ligand-Target Pair
Integrin α4β7


(Homo sapiens (Human))
BDBM50372999
PNG
(CHEMBL256224)
Show SMILES Cc1cc(C)n(n1)-c1cnn(C)c(=O)c1-c1ccc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(O)=O)cc1
Show InChI InChI=1S/C26H23Cl2N5O4/c1-14-11-15(2)33(31-14)21-13-29-32(3)25(35)22(21)17-9-7-16(8-10-17)12-20(26(36)37)30-24(34)23-18(27)5-4-6-19(23)28/h4-11,13,20H,12H2,1-3H3,(H,30,34)(H,36,37)/t20-/m0/s1
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n/an/a 24n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Inhibition of human integrin alpha-4-beta-7-mediated K562 cell adhesion to immobilized MAdCAM1


Bioorg Med Chem Lett 18: 1331-5 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.022
BindingDB Entry DOI: 10.7270/Q2TD9Z6W
More data for this
Ligand-Target Pair
Integrin α4β7


(Homo sapiens (Human))
BDBM50373003
PNG
(CHEMBL257002)
Show SMILES Cn1ncc(-c2cccc(OC(F)(F)F)c2)c(-c2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(O)=O)cc2)c1=O
Show InChI InChI=1S/C28H20Cl2F3N3O5/c1-36-26(38)23(19(14-34-36)17-4-2-5-18(13-17)41-28(31,32)33)16-10-8-15(9-11-16)12-22(27(39)40)35-25(37)24-20(29)6-3-7-21(24)30/h2-11,13-14,22H,12H2,1H3,(H,35,37)(H,39,40)/t22-/m0/s1
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Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Inhibition of human integrin alpha-4-beta-7-mediated K562 cell adhesion to immobilized MAdCAM1


Bioorg Med Chem Lett 18: 1331-5 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.022
BindingDB Entry DOI: 10.7270/Q2TD9Z6W
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM17224
PNG
((2S)-2-{[(3S)-2-(benzenesulfonyl)-2-azabicyclo[2.2...)
Show SMILES OC(=O)[C@H](Cc1ccc(cc1)N1C(=O)c2ccccc2C1=O)NC(=O)[C@@H]1C2CCC(CC2)N1S(=O)(=O)c1ccccc1 |r,wU:25.27,3.24,TLB:23:25:28.27:30.31,THB:33:32:28.27:30.31,(27.15,-19.67,;25.82,-18.9,;24.49,-19.67,;25.82,-17.36,;27.15,-16.59,;28.49,-17.36,;29.82,-16.59,;31.15,-17.36,;31.15,-18.9,;29.82,-19.67,;28.49,-18.9,;32.49,-19.67,;33.86,-18.98,;34.11,-17.46,;34.95,-20.07,;36.49,-19.99,;37.32,-21.29,;36.62,-22.66,;35.08,-22.73,;34.24,-21.44,;32.72,-21.19,;31.63,-22.28,;24.49,-16.59,;24.09,-15.1,;25.18,-14.01,;22.6,-14.71,;22.6,-13.17,;23.93,-12.4,;23.45,-13.27,;22.12,-14.04,;20.78,-13.27,;21.27,-12.4,;22.12,-15.58,;21.35,-16.92,;20.95,-18.41,;22.68,-17.69,;19.81,-16.92,;19.04,-15.58,;17.5,-15.58,;16.73,-16.92,;17.5,-18.25,;19.04,-18.25,)|
Show InChI InChI=1S/C31H29N3O7S/c35-28(27-20-12-16-22(17-13-20)34(27)42(40,41)23-6-2-1-3-7-23)32-26(31(38)39)18-19-10-14-21(15-11-19)33-29(36)24-8-4-5-9-25(24)30(33)37/h1-11,14-15,20,22,26-27H,12-13,16-18H2,(H,32,35)(H,38,39)/t20?,22?,26-,27-/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)


BindingDB Entry DOI: 10.7270/Q28S4PB9
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50139086
PNG
((S)-3-[4-(2,6-Dichloro-benzoylamino)-phenyl]-2-{[(...)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)NC(=O)[C@@H]1C2CCC(CC2)N1S(=O)(=O)c1cccs1 |wU:25.26,3.23,TLB:33:32:28.27:30.31,THB:23:25:28.27:30.31,(6.53,2.86,;5.19,2.09,;5.19,.55,;3.86,2.86,;3.86,4.4,;5.19,5.17,;5.19,6.71,;6.52,7.47,;7.86,6.71,;9.2,7.47,;10.53,6.71,;10.53,5.17,;11.86,7.49,;11.85,9.01,;10.51,9.78,;13.18,9.8,;14.52,9.03,;14.52,7.49,;13.19,6.74,;13.18,5.17,;7.86,5.17,;6.53,4.4,;2.53,2.09,;1.2,2.86,;1.2,4.4,;-.13,2.09,;-1.7,3.03,;-3.4,2.24,;-4.17,1.03,;-2.52,1.91,;-2.52,3.28,;-1.7,4.1,;-.93,.96,;-.62,-.54,;.85,-1.03,;-2.16,-.47,;-1.77,-1.57,;-1.6,-3.11,;-3.03,-3.74,;-4.05,-2.59,;-3.28,-1.24,)|
Show InChI InChI=1S/C28H27Cl2N3O6S2/c29-20-3-1-4-21(30)24(20)26(34)31-18-10-6-16(7-11-18)15-22(28(36)37)32-27(35)25-17-8-12-19(13-9-17)33(25)41(38,39)23-5-2-14-40-23/h1-7,10-11,14,17,19,22,25H,8-9,12-13,15H2,(H,31,34)(H,32,35)(H,36,37)/t17?,19?,22-,25-/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)


BindingDB Entry DOI: 10.7270/Q28S4PB9
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50139091
PNG
((S)-2-[((2S,4S)-1-Benzenesulfonyl-4-phenyl-pyrroli...)
Show SMILES COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)[C@@H]2C[C@H](CN2S(=O)(=O)c2ccccc2)c2ccccc2)C(O)=O)cc1
Show InChI InChI=1S/C34H34N2O7S/c1-42-30-14-9-15-31(43-2)32(30)25-18-16-23(17-19-25)20-28(34(38)39)35-33(37)29-21-26(24-10-5-3-6-11-24)22-36(29)44(40,41)27-12-7-4-8-13-27/h3-19,26,28-29H,20-22H2,1-2H3,(H,35,37)(H,38,39)/t26-,28+,29+/m1/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)


BindingDB Entry DOI: 10.7270/Q28S4PB9
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-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 |r|
Show InChI InChI=1S/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-/m0/s1
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n/an/a 31n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Inhibition of human integrin alpha-4-beta-1-mediated Ramos cell adhesion to immobilized VCAM1


Bioorg Med Chem Lett 18: 1331-5 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.022
BindingDB Entry DOI: 10.7270/Q2TD9Z6W
More data for this
Ligand-Target Pair
Integrin α4β7


(Homo sapiens (Human))
BDBM50372997
PNG
(CHEMBL256493)
Show SMILES COc1cnn(C)c(=O)c1-c1ccc(C[C@H](NC(=O)c2cccnc2Cl)C(O)=O)cc1
Show InChI InChI=1S/C21H19ClN4O5/c1-26-20(28)17(16(31-2)11-24-26)13-7-5-12(6-8-13)10-15(21(29)30)25-19(27)14-4-3-9-23-18(14)22/h3-9,11,15H,10H2,1-2H3,(H,25,27)(H,29,30)/t15-/m0/s1
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n/an/a 35n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Inhibition of human integrin alpha-4-beta-7-mediated K562 cell adhesion to immobilized MAdCAM1


Bioorg Med Chem Lett 18: 1331-5 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.022
BindingDB Entry DOI: 10.7270/Q2TD9Z6W
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 |r,wU:23.24,3.21,TLB:21:23:26.25:28.29,THB:31:30:26.25:28.29,(27.15,-19.67,;25.82,-18.9,;24.49,-19.67,;25.82,-17.36,;27.15,-16.59,;28.49,-17.36,;29.82,-16.59,;31.15,-17.36,;31.15,-18.9,;32.49,-19.67,;33.82,-18.9,;33.82,-17.36,;35.16,-19.67,;35.16,-21.21,;36.49,-21.98,;37.82,-21.21,;37.82,-19.67,;36.49,-18.9,;29.82,-19.67,;28.49,-18.9,;24.49,-16.59,;24.09,-15.1,;25.18,-14.01,;22.6,-14.71,;22.6,-13.17,;23.93,-12.4,;23.45,-13.27,;22.12,-14.04,;20.78,-13.27,;21.27,-12.4,;22.12,-15.58,;21.35,-16.92,;20.95,-18.41,;22.68,-17.69,;19.81,-16.92,;19.04,-15.58,;17.5,-15.58,;16.73,-16.92,;17.5,-18.25,;19.04,-18.25,)|
Show InChI InChI=1S/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-/m0/s1
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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)


BindingDB Entry DOI: 10.7270/Q28S4PB9
More data for this
Ligand-Target Pair
Integrin α4β7


(Homo sapiens (Human))
BDBM50372998
PNG
(CHEMBL403463)
Show SMILES Cn1ncc(c(-c2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(O)=O)cc2)c1=O)-n1ncc2ccccc12
Show InChI InChI=1S/C28H21Cl2N5O4/c1-34-27(37)24(23(15-31-34)35-22-8-3-2-5-18(22)14-32-35)17-11-9-16(10-12-17)13-21(28(38)39)33-26(36)25-19(29)6-4-7-20(25)30/h2-12,14-15,21H,13H2,1H3,(H,33,36)(H,38,39)/t21-/m0/s1
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n/an/a 36n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Inhibition of human integrin alpha-4-beta-7-mediated K562 cell adhesion to immobilized MAdCAM1


Bioorg Med Chem Lett 18: 1331-5 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.022
BindingDB Entry DOI: 10.7270/Q2TD9Z6W
More data for this
Ligand-Target Pair
Integrin α4β7


(Homo sapiens (Human))
BDBM50372984
PNG
(CHEMBL272513)
Show SMILES Cn1ncc(c(-c2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(O)=O)cc2)c1=O)-n1cc(Br)cn1
Show InChI InChI=1S/C24H18BrCl2N5O4/c1-31-23(34)20(19(11-28-31)32-12-15(25)10-29-32)14-7-5-13(6-8-14)9-18(24(35)36)30-22(33)21-16(26)3-2-4-17(21)27/h2-8,10-12,18H,9H2,1H3,(H,30,33)(H,35,36)/t18-/m0/s1
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n/an/a 39n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Inhibition of human integrin alpha-4-beta-7-mediated K562 cell adhesion to immobilized MAdCAM1


Bioorg Med Chem Lett 18: 1331-5 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.022
BindingDB Entry DOI: 10.7270/Q2TD9Z6W
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 |wU:21.23,TLB:7:10:12.13:16.15,THB:18:17:12.13:16.15,(.02,-10.31,;1.1,-9.22,;.71,-7.73,;1.8,-6.65,;3.3,-7.05,;3.69,-8.54,;2.61,-9.62,;4.44,-6.02,;5.91,-6.49,;2.92,-5.93,;4.14,-4.51,;2.55,-3.57,;.91,-4.44,;1.68,-3.23,;3.38,-2.46,;3.37,-1.38,;2.55,-2.2,;4.93,-3.38,;6.26,-2.61,;6.26,-1.07,;7.59,-3.38,;8.94,-2.61,;8.94,-1.07,;10.27,-.29,;10.27,1.23,;11.6,2.01,;12.93,1.24,;14.26,2.01,;15.59,1.24,;15.59,-.29,;16.94,2.02,;16.92,3.54,;15.59,4.31,;18.25,4.32,;19.6,3.55,;19.6,2.01,;18.27,1.24,;18.25,-.29,;12.93,-.29,;11.6,-1.07,;10.27,-3.38,;11.6,-2.61,;10.27,-4.92,)|
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)


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 |wU:21.23,TLB:18:17:12.13:16.15,THB:7:10:12.13:16.15,(-2.31,-11.5,;-1.22,-10.41,;-1.61,-8.91,;-.51,-7.83,;.97,-8.23,;1.36,-9.72,;.29,-10.81,;2.13,-7.2,;3.6,-7.67,;.59,-7.11,;1.81,-5.69,;.22,-4.74,;.22,-3.37,;1.05,-2.55,;1.06,-3.63,;-.65,-4.4,;-1.42,-5.62,;2.62,-4.56,;3.95,-3.79,;3.95,-2.24,;5.28,-4.56,;6.62,-3.79,;6.62,-2.24,;7.95,-1.47,;7.95,.06,;9.29,.84,;10.62,.07,;11.97,.84,;13.3,.07,;13.3,-1.47,;14.64,.86,;14.63,2.38,;13.28,3.15,;15.95,3.16,;17.3,2.38,;18.63,3.17,;17.3,.84,;15.97,.07,;15.96,-1.47,;10.62,-1.47,;9.29,-2.24,;7.95,-4.56,;9.29,-3.79,;7.95,-6.1,)|
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)


BindingDB Entry DOI: 10.7270/Q28S4PB9
More data for this
Ligand-Target Pair
Integrin α4β7


(Homo sapiens (Human))
BDBM50373008
PNG
(CHEMBL402318)
Show SMILES CCc1cnn(C)c(=O)c1-c1ccc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(O)=O)cc1
Show InChI InChI=1S/C23H21Cl2N3O4/c1-3-14-12-26-28(2)22(30)19(14)15-9-7-13(8-10-15)11-18(23(31)32)27-21(29)20-16(24)5-4-6-17(20)25/h4-10,12,18H,3,11H2,1-2H3,(H,27,29)(H,31,32)/t18-/m0/s1
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n/an/a 61n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Inhibition of human integrin alpha-4-beta-7-mediated K562 cell adhesion to immobilized MAdCAM1


Bioorg Med Chem Lett 18: 1331-5 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.022
BindingDB Entry DOI: 10.7270/Q2TD9Z6W
More data for this
Ligand-Target Pair
Integrin α4β7


(Homo sapiens (Human))
BDBM50372985
PNG
(CHEMBL272965)
Show SMILES Cn1ncc(-c2ccsc2)c(-c2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(O)=O)cc2)c1=O
Show InChI InChI=1S/C25H19Cl2N3O4S/c1-30-24(32)21(17(12-28-30)16-9-10-35-13-16)15-7-5-14(6-8-15)11-20(25(33)34)29-23(31)22-18(26)3-2-4-19(22)27/h2-10,12-13,20H,11H2,1H3,(H,29,31)(H,33,34)/t20-/m0/s1
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n/an/a 69n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Inhibition of human integrin alpha-4-beta-7-mediated K562 cell adhesion to immobilized MAdCAM1


Bioorg Med Chem Lett 18: 1331-5 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.022
BindingDB Entry DOI: 10.7270/Q2TD9Z6W
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50139081
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)c1cc(Cl)c(Cl)s1 |wU:3.23,TLB:33:32:28.27:30.31,THB:23:25:28.27:30.31,(5.22,-4.66,;3.87,-5.43,;3.87,-6.98,;2.55,-4.66,;2.55,-3.12,;3.87,-2.35,;5.22,-3.12,;6.55,-2.35,;6.55,-.8,;7.89,-.03,;9.22,-.8,;9.22,-2.35,;10.57,-.03,;10.55,1.51,;11.89,2.28,;11.88,3.83,;13.22,1.51,;13.22,-.03,;14.57,-.8,;11.89,-.8,;5.21,-.03,;3.87,-.82,;1.2,-5.43,;-.13,-4.66,;-.13,-3.12,;-1.47,-5.43,;-3.02,-4.51,;-4.72,-5.29,;-5.49,-6.51,;-3.85,-5.62,;-3.85,-4.26,;-3.03,-3.42,;-2.26,-6.58,;-1.94,-8.07,;-.48,-8.57,;-3.48,-8,;-3.1,-9.12,;-2.94,-10.65,;-4.35,-11.28,;-4.68,-12.77,;-5.39,-10.12,;-6.92,-10.27,;-4.61,-8.79,)|
Show InChI InChI=1S/C27H24Cl4N4O6S2/c28-18-12-22(42-24(18)31)43(40,41)35-17-7-3-14(4-8-17)23(35)26(37)33-19(27(38)39)9-13-1-5-16(6-2-13)32-25(36)15-10-20(29)34-21(30)11-15/h1-2,5-6,10-12,14,17,19,23H,3-4,7-9H2,(H,32,36)(H,33,37)(H,38,39)/t14?,17?,19-,23?/m0/s1
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n/an/a 69n/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)


BindingDB Entry DOI: 10.7270/Q28S4PB9
More data for this
Ligand-Target Pair
Integrin α4β7


(Homo sapiens (Human))
BDBM50372988
PNG
(CHEMBL403587)
Show SMILES Cc1cnn(C)c(=O)c1-c1ccc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(O)=O)cc1
Show InChI InChI=1S/C22H19Cl2N3O4/c1-12-11-25-27(2)21(29)18(12)14-8-6-13(7-9-14)10-17(22(30)31)26-20(28)19-15(23)4-3-5-16(19)24/h3-9,11,17H,10H2,1-2H3,(H,26,28)(H,30,31)/t17-/m0/s1
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n/an/a 78n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Inhibition of human integrin alpha-4-beta-7-mediated K562 cell adhesion to immobilized MAdCAM1


Bioorg Med Chem Lett 18: 1331-5 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.022
BindingDB Entry DOI: 10.7270/Q2TD9Z6W
More data for this
Ligand-Target Pair
Integrin α4β7


(Homo sapiens (Human))
BDBM50372990
PNG
(CHEMBL401672)
Show SMILES COc1cnn(C)c(=O)c1-c1ccc(C[C@H](NC(=O)c2cccn2C)C(O)=O)cc1
Show InChI InChI=1S/C21H22N4O5/c1-24-10-4-5-16(24)19(26)23-15(21(28)29)11-13-6-8-14(9-7-13)18-17(30-3)12-22-25(2)20(18)27/h4-10,12,15H,11H2,1-3H3,(H,23,26)(H,28,29)/t15-/m0/s1
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n/an/a 80n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Inhibition of human integrin alpha-4-beta-7-mediated K562 cell adhesion to immobilized MAdCAM1


Bioorg Med Chem Lett 18: 1331-5 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.022
BindingDB Entry DOI: 10.7270/Q2TD9Z6W
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50139093
PNG
((S)-2-[(2-Benzenesulfonyl-2-aza-bicyclo[2.2.2]octa...)
Show SMILES COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)[C@@H]2C3CCC(CC3)N2S(=O)(=O)c2ccccc2)C(O)=O)cc1 |wU:19.19,15.16,TLB:27:26:22.21:24.25,THB:17:19:22.21:24.25,(17.7,-3.89,;16.37,-3.12,;16.37,-1.57,;17.7,-.8,;17.7,.74,;16.35,1.51,;15.02,.72,;13.69,1.5,;12.35,.72,;15.03,-.8,;13.69,-1.57,;13.69,-3.12,;12.35,-3.89,;11.02,-3.12,;9.69,-3.89,;9.69,-5.43,;8.35,-6.2,;7.01,-5.43,;7.01,-3.89,;5.68,-6.2,;4.12,-5.28,;2.42,-6.06,;1.64,-7.28,;3.28,-6.39,;3.28,-5.03,;4.1,-4.19,;4.87,-7.35,;5.2,-8.85,;3.66,-8.78,;6.66,-9.34,;4.03,-9.89,;2.55,-9.48,;1.45,-10.57,;1.85,-12.07,;3.35,-12.47,;4.43,-11.37,;11.02,-6.2,;12.35,-5.43,;11.02,-7.75,;11.02,-1.59,;12.35,-.8,)|
Show InChI InChI=1S/C31H34N2O7S/c1-39-26-9-6-10-27(40-2)28(26)21-13-11-20(12-14-21)19-25(31(35)36)32-30(34)29-22-15-17-23(18-16-22)33(29)41(37,38)24-7-4-3-5-8-24/h3-14,22-23,25,29H,15-19H2,1-2H3,(H,32,34)(H,35,36)/t22?,23?,25-,29-/m0/s1
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n/an/a 81n/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)


BindingDB Entry DOI: 10.7270/Q28S4PB9
More data for this
Ligand-Target Pair
Integrin α4β7


(Homo sapiens (Human))
BDBM50373010
PNG
(CHEMBL272548)
Show SMILES COc1cnn(C)c(=O)c1-c1ccc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)c2nnn[nH]2)cc1
Show InChI InChI=1S/C22H19Cl2N7O3/c1-31-22(33)18(17(34-2)11-25-31)13-8-6-12(7-9-13)10-16(20-27-29-30-28-20)26-21(32)19-14(23)4-3-5-15(19)24/h3-9,11,16H,10H2,1-2H3,(H,26,32)(H,27,28,29,30)/t16-/m0/s1
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n/an/a 89n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Inhibition of human integrin alpha-4-beta-7-mediated K562 cell adhesion to immobilized MAdCAM1


Bioorg Med Chem Lett 18: 1331-5 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.022
BindingDB Entry DOI: 10.7270/Q2TD9Z6W
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50373006
PNG
(CHEMBL273183)
Show SMILES Cn1ncc(-c2ccc(cc2)C(N)=O)c(-c2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(O)=O)cc2)c1=O
Show InChI InChI=1S/C28H22Cl2N4O5/c1-34-27(37)23(19(14-32-34)16-9-11-18(12-10-16)25(31)35)17-7-5-15(6-8-17)13-22(28(38)39)33-26(36)24-20(29)3-2-4-21(24)30/h2-12,14,22H,13H2,1H3,(H2,31,35)(H,33,36)(H,38,39)/t22-/m0/s1
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n/an/a 94n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Inhibition of human integrin alpha-4-beta-1-mediated Ramos cell adhesion to immobilized VCAM1


Bioorg Med Chem Lett 18: 1331-5 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.022
BindingDB Entry DOI: 10.7270/Q2TD9Z6W
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 |wU:3.23,TLB:23:25:28.27:30.31,THB:33:32:28.27:30.31,(6.93,-3.93,;5.58,-4.7,;5.58,-6.24,;4.25,-3.93,;4.25,-2.39,;5.58,-1.62,;6.93,-2.39,;8.26,-1.62,;8.26,-.08,;9.6,.69,;10.93,-.08,;10.93,-1.62,;12.26,.69,;12.25,2.23,;13.58,3,;13.56,4.54,;14.92,2.23,;14.92,.69,;16.26,-.08,;13.59,-.08,;6.91,.69,;5.58,-.09,;2.92,-4.7,;1.59,-3.93,;1.59,-2.39,;.26,-4.7,;-1.3,-3.78,;-1.3,-2.69,;-2.12,-3.52,;-2.12,-4.88,;-3.77,-5.77,;-3,-4.56,;-.54,-5.84,;-.23,-7.33,;1.24,-7.82,;-1.77,-7.26,;-1.38,-8.38,;-2.84,-7.89,;-3.17,-6.38,;-3.99,-8.92,;-3.68,-10.44,;-2.19,-10.9,;-1.05,-9.88,;.42,-10.36,)|
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)


BindingDB Entry DOI: 10.7270/Q28S4PB9
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50372987
PNG
(CHEMBL258255)
Show SMILES Cn1ncc(-c2ccc(cc2)S(C)(=O)=O)c(-c2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(O)=O)cc2)c1=O
Show InChI InChI=1S/C28H23Cl2N3O6S/c1-33-27(35)24(20(15-31-33)17-10-12-19(13-11-17)40(2,38)39)18-8-6-16(7-9-18)14-23(28(36)37)32-26(34)25-21(29)4-3-5-22(25)30/h3-13,15,23H,14H2,1-2H3,(H,32,34)(H,36,37)/t23-/m0/s1
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Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Inhibition of human integrin alpha-4-beta-1-mediated Ramos cell adhesion to immobilized VCAM1


Bioorg Med Chem Lett 18: 1331-5 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.022
BindingDB Entry DOI: 10.7270/Q2TD9Z6W
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 |wU:25.26,3.23,TLB:33:32:28.27:30.31,THB:23:25:28.27:30.31,(5.53,-5.11,;4.19,-5.88,;4.19,-7.42,;2.85,-5.11,;2.85,-3.56,;4.19,-2.79,;4.19,-1.25,;5.52,-.48,;6.86,-1.25,;8.19,-.48,;9.52,-1.25,;9.52,-2.79,;10.87,-.47,;10.86,1.07,;12.19,1.85,;12.18,3.39,;13.52,1.08,;13.52,-.47,;14.88,-1.25,;12.19,-1.24,;6.86,-2.79,;5.53,-3.56,;1.5,-5.88,;.17,-5.11,;.17,-3.56,;-1.16,-5.88,;-2.71,-4.94,;-4.42,-5.73,;-5.19,-6.94,;-3.55,-6.06,;-3.55,-4.68,;-2.73,-3.87,;-1.96,-7.01,;-1.64,-8.52,;-.18,-9,;-3.18,-8.43,;-1.64,-10.06,;-2.97,-10.83,;-2.97,-12.38,;-1.63,-13.15,;-.3,-12.38,;1.04,-13.14,;2.37,-12.37,;2.37,-10.81,;1.03,-10.05,;-.3,-10.83,)|
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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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)


BindingDB Entry DOI: 10.7270/Q28S4PB9
More data for this
Ligand-Target Pair
Integrin α4β7


(Homo sapiens (Human))
BDBM50372992
PNG
(CHEMBL256639)
Show SMILES COc1cnn(C)c(=O)c1-c1ccc(C[C@@H](CO)NC(=O)c2c(Cl)cccc2Cl)cc1
Show InChI InChI=1S/C22H21Cl2N3O4/c1-27-22(30)19(18(31-2)11-25-27)14-8-6-13(7-9-14)10-15(12-28)26-21(29)20-16(23)4-3-5-17(20)24/h3-9,11,15,28H,10,12H2,1-2H3,(H,26,29)/t15-/m0/s1
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n/an/a 230n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Inhibition of human integrin alpha-4-beta-7-mediated K562 cell adhesion to immobilized MAdCAM1


Bioorg Med Chem Lett 18: 1331-5 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.022
BindingDB Entry DOI: 10.7270/Q2TD9Z6W
More data for this
Ligand-Target Pair
Integrin α4β7


(Homo sapiens (Human))
BDBM50372994
PNG
(CHEMBL270407)
Show SMILES COc1cnn(C)c(=O)c1-c1ccc(C[C@H](NC(=S)c2c(Cl)cccc2Cl)C(O)=O)cc1
Show InChI InChI=1S/C22H19Cl2N3O4S/c1-27-21(28)18(17(31-2)11-25-27)13-8-6-12(7-9-13)10-16(22(29)30)26-20(32)19-14(23)4-3-5-15(19)24/h3-9,11,16H,10H2,1-2H3,(H,26,32)(H,29,30)/t16-/m0/s1
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Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Inhibition of human integrin alpha-4-beta-7-mediated K562 cell adhesion to immobilized MAdCAM1


Bioorg Med Chem Lett 18: 1331-5 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.022
BindingDB Entry DOI: 10.7270/Q2TD9Z6W
More data for this
Ligand-Target Pair
Integrin α4β7


(Homo sapiens (Human))
BDBM50372995
PNG
(CHEMBL270621)
Show SMILES COc1cnn(C)c(=O)c1-c1ccc(C[C@H](NC(=O)c2c(C)noc2C)C(O)=O)cc1
Show InChI InChI=1S/C21H22N4O6/c1-11-17(12(2)31-24-11)19(26)23-15(21(28)29)9-13-5-7-14(8-6-13)18-16(30-4)10-22-25(3)20(18)27/h5-8,10,15H,9H2,1-4H3,(H,23,26)(H,28,29)/t15-/m0/s1
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Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Inhibition of human integrin alpha-4-beta-7-mediated K562 cell adhesion to immobilized MAdCAM1


Bioorg Med Chem Lett 18: 1331-5 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.022
BindingDB Entry DOI: 10.7270/Q2TD9Z6W
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50373012
PNG
(CHEMBL409728)
Show SMILES COc1cnn(C)c(=O)c1-c1ccc(C[C@H](NC(=O)c2ccc(cc2Cl)S(C)(=O)=O)C(O)=O)cc1
Show InChI InChI=1S/C23H22ClN3O7S/c1-27-22(29)20(19(34-2)12-25-27)14-6-4-13(5-7-14)10-18(23(30)31)26-21(28)16-9-8-15(11-17(16)24)35(3,32)33/h4-9,11-12,18H,10H2,1-3H3,(H,26,28)(H,30,31)/t18-/m0/s1
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n/an/a 310n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Inhibition of human integrin alpha-4-beta-1-mediated Ramos cell adhesion to immobilized VCAM1


Bioorg Med Chem Lett 18: 1331-5 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.022
BindingDB Entry DOI: 10.7270/Q2TD9Z6W
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50372986
PNG
(CHEMBL256237)
Show SMILES COc1ccc(cc1)-c1cnn(C)c(=O)c1-c1ccc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(O)=O)cc1
Show InChI InChI=1S/C28H23Cl2N3O5/c1-33-27(35)24(20(15-31-33)17-10-12-19(38-2)13-11-17)18-8-6-16(7-9-18)14-23(28(36)37)32-26(34)25-21(29)4-3-5-22(25)30/h3-13,15,23H,14H2,1-2H3,(H,32,34)(H,36,37)/t23-/m0/s1
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Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Inhibition of human integrin alpha-4-beta-1-mediated Ramos cell adhesion to immobilized VCAM1


Bioorg Med Chem Lett 18: 1331-5 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.022
BindingDB Entry DOI: 10.7270/Q2TD9Z6W
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50372994
PNG
(CHEMBL270407)
Show SMILES COc1cnn(C)c(=O)c1-c1ccc(C[C@H](NC(=S)c2c(Cl)cccc2Cl)C(O)=O)cc1
Show InChI InChI=1S/C22H19Cl2N3O4S/c1-27-21(28)18(17(31-2)11-25-27)13-8-6-12(7-9-13)10-16(22(29)30)26-20(32)19-14(23)4-3-5-15(19)24/h3-9,11,16H,10H2,1-2H3,(H,26,32)(H,29,30)/t16-/m0/s1
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Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Inhibition of human integrin alpha-4-beta-1-mediated Ramos cell adhesion to immobilized VCAM1


Bioorg Med Chem Lett 18: 1331-5 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.022
BindingDB Entry DOI: 10.7270/Q2TD9Z6W
More data for this
Ligand-Target Pair
Integrin α4β7


(Homo sapiens (Human))
BDBM50373009
PNG
(CHEMBL270191)
Show SMILES Cn1nccc(-c2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(O)=O)cc2)c1=O
Show InChI InChI=1S/C21H17Cl2N3O4/c1-26-20(28)14(9-10-24-26)13-7-5-12(6-8-13)11-17(21(29)30)25-19(27)18-15(22)3-2-4-16(18)23/h2-10,17H,11H2,1H3,(H,25,27)(H,29,30)/t17-/m0/s1
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Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Inhibition of human integrin alpha-4-beta-7-mediated K562 cell adhesion to immobilized MAdCAM1


Bioorg Med Chem Lett 18: 1331-5 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.022
BindingDB Entry DOI: 10.7270/Q2TD9Z6W
More data for this
Ligand-Target Pair
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