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Compile Data Set for Download or QSAR

Found 272 hits with Last Name = 'yang' and Initial = 'gx'   
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
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50031501
PNG
(CHEMBL3342773)
Show SMILES OC(=O)[C@H]1CC[C@@H](CC1)OC1CCN(CC1)c1ccc(cn1)-c1nc2cc(Cl)ccc2[nH]1 |r,wU:6.9,wD:3.2,(37.68,-12.65,;37.68,-11.11,;39.02,-10.34,;36.35,-10.33,;36.35,-8.79,;35.02,-8.01,;33.69,-8.77,;33.68,-10.32,;35.01,-11.09,;32.35,-8,;31.02,-8.77,;31.02,-10.31,;29.69,-11.08,;28.36,-10.31,;28.35,-8.78,;29.68,-8,;27.02,-11.08,;25.69,-10.32,;24.36,-11.09,;24.36,-12.64,;25.69,-13.41,;27.03,-12.63,;23.02,-13.4,;21.62,-12.77,;20.59,-13.92,;19.05,-13.92,;18.29,-15.25,;16.75,-15.25,;19.06,-16.58,;20.59,-16.57,;21.35,-15.25,;22.86,-14.93,)|
Show InChI InChI=1/C24H27ClN4O3/c25-17-4-7-20-21(13-17)28-23(27-20)16-3-8-22(26-14-16)29-11-9-19(10-12-29)32-18-5-1-15(2-6-18)24(30)31/h3-4,7-8,13-15,18-19H,1-2,5-6,9-12H2,(H,27,28)(H,30,31)/t15-,18-
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3.50E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human A2A receptor


ACS Med Chem Lett 5: 1082-7 (2014)


Article DOI: 10.1021/ml5003426
BindingDB Entry DOI: 10.7270/Q2WQ05CX
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50031501
PNG
(CHEMBL3342773)
Show SMILES OC(=O)[C@H]1CC[C@@H](CC1)OC1CCN(CC1)c1ccc(cn1)-c1nc2cc(Cl)ccc2[nH]1 |r,wU:6.9,wD:3.2,(37.68,-12.65,;37.68,-11.11,;39.02,-10.34,;36.35,-10.33,;36.35,-8.79,;35.02,-8.01,;33.69,-8.77,;33.68,-10.32,;35.01,-11.09,;32.35,-8,;31.02,-8.77,;31.02,-10.31,;29.69,-11.08,;28.36,-10.31,;28.35,-8.78,;29.68,-8,;27.02,-11.08,;25.69,-10.32,;24.36,-11.09,;24.36,-12.64,;25.69,-13.41,;27.03,-12.63,;23.02,-13.4,;21.62,-12.77,;20.59,-13.92,;19.05,-13.92,;18.29,-15.25,;16.75,-15.25,;19.06,-16.58,;20.59,-16.57,;21.35,-15.25,;22.86,-14.93,)|
Show InChI InChI=1/C24H27ClN4O3/c25-17-4-7-20-21(13-17)28-23(27-20)16-3-8-22(26-14-16)29-11-9-19(10-12-29)32-18-5-1-15(2-6-18)24(30)31/h3-4,7-8,13-15,18-19H,1-2,5-6,9-12H2,(H,27,28)(H,30,31)/t15-,18-
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4.00E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of radiolabeled MK499 from human ERG


ACS Med Chem Lett 5: 1082-7 (2014)


Article DOI: 10.1021/ml5003426
BindingDB Entry DOI: 10.7270/Q2WQ05CX
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50031503
PNG
(CHEMBL3342775)
Show SMILES OC(=O)[C@H]1CC[C@@H](CC1)OC1CCN(CC1)c1ccc(cn1)-c1nc2cc(ccc2[nH]1)C(F)(F)F |r,wU:6.9,wD:3.2,(29.05,-9.85,;29.05,-8.31,;30.39,-7.55,;27.72,-7.54,;27.72,-6,;26.39,-5.22,;25.06,-5.98,;25.06,-7.53,;26.38,-8.3,;23.73,-5.21,;22.39,-5.98,;22.39,-7.52,;21.07,-8.29,;19.73,-7.52,;19.72,-5.98,;21.06,-5.21,;18.4,-8.29,;17.06,-7.53,;15.73,-8.3,;15.73,-9.84,;17.06,-10.61,;18.4,-9.84,;14.4,-10.61,;12.99,-9.98,;11.96,-11.13,;10.43,-11.13,;9.66,-12.46,;10.44,-13.79,;11.97,-13.78,;12.73,-12.46,;14.23,-12.14,;8.12,-12.46,;7.35,-11.13,;7.35,-13.79,;6.58,-12.45,)|
Show InChI InChI=1/C25H27F3N4O3/c26-25(27,28)17-4-7-20-21(13-17)31-23(30-20)16-3-8-22(29-14-16)32-11-9-19(10-12-32)35-18-5-1-15(2-6-18)24(33)34/h3-4,7-8,13-15,18-19H,1-2,5-6,9-12H2,(H,30,31)(H,33,34)/t15-,18-
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4.60E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human A2A receptor


ACS Med Chem Lett 5: 1082-7 (2014)


Article DOI: 10.1021/ml5003426
BindingDB Entry DOI: 10.7270/Q2WQ05CX
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50031502
PNG
(CHEMBL3342774)
Show SMILES OC(=O)[C@@H]1CC[C@@H](CC1)OC1CCN(CC1)c1ccc(cn1)-c1nc2cc(ccc2[nH]1)C(F)(F)F |r,wU:6.9,3.2,(22.37,-7.8,;22.37,-6.26,;23.71,-5.5,;21.04,-5.48,;21.04,-3.94,;19.71,-3.16,;18.38,-3.93,;18.37,-5.48,;19.7,-6.25,;17.05,-3.16,;15.71,-3.93,;15.71,-5.47,;14.38,-6.24,;13.05,-5.47,;13.04,-3.93,;14.38,-3.16,;11.71,-6.24,;10.38,-5.47,;9.05,-6.25,;9.05,-7.79,;10.38,-8.56,;11.72,-7.79,;7.71,-8.55,;6.31,-7.93,;5.28,-9.07,;3.75,-9.07,;2.98,-10.4,;3.76,-11.73,;5.28,-11.73,;6.05,-10.4,;7.55,-10.08,;1.44,-10.4,;.67,-9.07,;.67,-11.74,;-.1,-10.4,)|
Show InChI InChI=1/C25H27F3N4O3/c26-25(27,28)17-4-7-20-21(13-17)31-23(30-20)16-3-8-22(29-14-16)32-11-9-19(10-12-32)35-18-5-1-15(2-6-18)24(33)34/h3-4,7-8,13-15,18-19H,1-2,5-6,9-12H2,(H,30,31)(H,33,34)/t15-,18+
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7.00E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of radiolabeled MK499 from human ERG


ACS Med Chem Lett 5: 1082-7 (2014)


Article DOI: 10.1021/ml5003426
BindingDB Entry DOI: 10.7270/Q2WQ05CX
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50031502
PNG
(CHEMBL3342774)
Show SMILES OC(=O)[C@@H]1CC[C@@H](CC1)OC1CCN(CC1)c1ccc(cn1)-c1nc2cc(ccc2[nH]1)C(F)(F)F |r,wU:6.9,3.2,(22.37,-7.8,;22.37,-6.26,;23.71,-5.5,;21.04,-5.48,;21.04,-3.94,;19.71,-3.16,;18.38,-3.93,;18.37,-5.48,;19.7,-6.25,;17.05,-3.16,;15.71,-3.93,;15.71,-5.47,;14.38,-6.24,;13.05,-5.47,;13.04,-3.93,;14.38,-3.16,;11.71,-6.24,;10.38,-5.47,;9.05,-6.25,;9.05,-7.79,;10.38,-8.56,;11.72,-7.79,;7.71,-8.55,;6.31,-7.93,;5.28,-9.07,;3.75,-9.07,;2.98,-10.4,;3.76,-11.73,;5.28,-11.73,;6.05,-10.4,;7.55,-10.08,;1.44,-10.4,;.67,-9.07,;.67,-11.74,;-.1,-10.4,)|
Show InChI InChI=1/C25H27F3N4O3/c26-25(27,28)17-4-7-20-21(13-17)31-23(30-20)16-3-8-22(29-14-16)32-11-9-19(10-12-32)35-18-5-1-15(2-6-18)24(33)34/h3-4,7-8,13-15,18-19H,1-2,5-6,9-12H2,(H,30,31)(H,33,34)/t15-,18+
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8.00E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human A2A receptor


ACS Med Chem Lett 5: 1082-7 (2014)


Article DOI: 10.1021/ml5003426
BindingDB Entry DOI: 10.7270/Q2WQ05CX
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50031505
PNG
(CHEMBL3342771)
Show SMILES OC(=O)[C@H]1CC[C@@H](CC1)OC1CCN(CC1)c1ccc(cn1)-c1nc2cc(F)ccc2[nH]1 |r,wU:6.9,wD:3.2,(37.68,-12.65,;37.68,-11.11,;39.02,-10.34,;36.35,-10.33,;36.35,-8.79,;35.02,-8.01,;33.69,-8.77,;33.68,-10.32,;35.01,-11.09,;32.35,-8,;31.02,-8.77,;31.02,-10.31,;29.69,-11.08,;28.36,-10.31,;28.35,-8.78,;29.68,-8,;27.02,-11.08,;25.69,-10.32,;24.36,-11.09,;24.36,-12.64,;25.69,-13.41,;27.03,-12.63,;23.02,-13.4,;21.62,-12.77,;20.59,-13.92,;19.05,-13.92,;18.29,-15.25,;16.75,-15.25,;19.06,-16.58,;20.59,-16.57,;21.35,-15.25,;22.86,-14.93,)|
Show InChI InChI=1/C24H27FN4O3/c25-17-4-7-20-21(13-17)28-23(27-20)16-3-8-22(26-14-16)29-11-9-19(10-12-29)32-18-5-1-15(2-6-18)24(30)31/h3-4,7-8,13-15,18-19H,1-2,5-6,9-12H2,(H,27,28)(H,30,31)/t15-,18-
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9.70E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human A2A receptor


ACS Med Chem Lett 5: 1082-7 (2014)


Article DOI: 10.1021/ml5003426
BindingDB Entry DOI: 10.7270/Q2WQ05CX
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50031503
PNG
(CHEMBL3342775)
Show SMILES OC(=O)[C@H]1CC[C@@H](CC1)OC1CCN(CC1)c1ccc(cn1)-c1nc2cc(ccc2[nH]1)C(F)(F)F |r,wU:6.9,wD:3.2,(29.05,-9.85,;29.05,-8.31,;30.39,-7.55,;27.72,-7.54,;27.72,-6,;26.39,-5.22,;25.06,-5.98,;25.06,-7.53,;26.38,-8.3,;23.73,-5.21,;22.39,-5.98,;22.39,-7.52,;21.07,-8.29,;19.73,-7.52,;19.72,-5.98,;21.06,-5.21,;18.4,-8.29,;17.06,-7.53,;15.73,-8.3,;15.73,-9.84,;17.06,-10.61,;18.4,-9.84,;14.4,-10.61,;12.99,-9.98,;11.96,-11.13,;10.43,-11.13,;9.66,-12.46,;10.44,-13.79,;11.97,-13.78,;12.73,-12.46,;14.23,-12.14,;8.12,-12.46,;7.35,-11.13,;7.35,-13.79,;6.58,-12.45,)|
Show InChI InChI=1/C25H27F3N4O3/c26-25(27,28)17-4-7-20-21(13-17)31-23(30-20)16-3-8-22(29-14-16)32-11-9-19(10-12-32)35-18-5-1-15(2-6-18)24(33)34/h3-4,7-8,13-15,18-19H,1-2,5-6,9-12H2,(H,30,31)(H,33,34)/t15-,18-
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1.00E+4n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of radiolabeled MK499 from human ERG


ACS Med Chem Lett 5: 1082-7 (2014)


Article DOI: 10.1021/ml5003426
BindingDB Entry DOI: 10.7270/Q2WQ05CX
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50031504
PNG
(CHEMBL3342770)
Show SMILES OC(=O)[C@@H]1CC[C@@H](CC1)OC1CCN(CC1)c1ccc(cn1)-c1nc2cc(F)ccc2[nH]1 |r,wU:6.9,3.2,(22.66,-7.8,;22.66,-6.26,;24,-5.5,;21.33,-5.48,;21.33,-3.94,;20,-3.16,;18.67,-3.93,;18.66,-5.48,;19.99,-6.25,;17.33,-3.16,;16,-3.93,;16,-5.47,;14.67,-6.24,;13.34,-5.47,;13.33,-3.93,;14.66,-3.16,;12,-6.24,;10.67,-5.47,;9.34,-6.25,;9.34,-7.79,;10.67,-8.56,;12.01,-7.79,;8,-8.55,;6.6,-7.93,;5.57,-9.07,;4.04,-9.07,;3.27,-10.4,;1.73,-10.4,;4.04,-11.73,;5.57,-11.73,;6.33,-10.4,;7.84,-10.08,)|
Show InChI InChI=1/C24H27FN4O3/c25-17-4-7-20-21(13-17)28-23(27-20)16-3-8-22(26-14-16)29-11-9-19(10-12-29)32-18-5-1-15(2-6-18)24(30)31/h3-4,7-8,13-15,18-19H,1-2,5-6,9-12H2,(H,27,28)(H,30,31)/t15-,18+
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>1.00E+4n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human A2A receptor


ACS Med Chem Lett 5: 1082-7 (2014)


Article DOI: 10.1021/ml5003426
BindingDB Entry DOI: 10.7270/Q2WQ05CX
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50031504
PNG
(CHEMBL3342770)
Show SMILES OC(=O)[C@@H]1CC[C@@H](CC1)OC1CCN(CC1)c1ccc(cn1)-c1nc2cc(F)ccc2[nH]1 |r,wU:6.9,3.2,(22.66,-7.8,;22.66,-6.26,;24,-5.5,;21.33,-5.48,;21.33,-3.94,;20,-3.16,;18.67,-3.93,;18.66,-5.48,;19.99,-6.25,;17.33,-3.16,;16,-3.93,;16,-5.47,;14.67,-6.24,;13.34,-5.47,;13.33,-3.93,;14.66,-3.16,;12,-6.24,;10.67,-5.47,;9.34,-6.25,;9.34,-7.79,;10.67,-8.56,;12.01,-7.79,;8,-8.55,;6.6,-7.93,;5.57,-9.07,;4.04,-9.07,;3.27,-10.4,;1.73,-10.4,;4.04,-11.73,;5.57,-11.73,;6.33,-10.4,;7.84,-10.08,)|
Show InChI InChI=1/C24H27FN4O3/c25-17-4-7-20-21(13-17)28-23(27-20)16-3-8-22(26-14-16)29-11-9-19(10-12-29)32-18-5-1-15(2-6-18)24(30)31/h3-4,7-8,13-15,18-19H,1-2,5-6,9-12H2,(H,27,28)(H,30,31)/t15-,18+
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1.10E+4n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of radiolabeled MK499 from human ERG


ACS Med Chem Lett 5: 1082-7 (2014)


Article DOI: 10.1021/ml5003426
BindingDB Entry DOI: 10.7270/Q2WQ05CX
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50031506
PNG
(CHEMBL3342772)
Show SMILES OC(=O)[C@@H]1CC[C@@H](CC1)OC1CCN(CC1)c1ccc(cn1)-c1nc2cc(Cl)ccc2[nH]1 |r,wU:6.9,3.2,(22.66,-7.8,;22.66,-6.26,;24,-5.5,;21.33,-5.48,;21.33,-3.94,;20,-3.16,;18.67,-3.93,;18.66,-5.48,;19.99,-6.25,;17.33,-3.16,;16,-3.93,;16,-5.47,;14.67,-6.24,;13.34,-5.47,;13.33,-3.93,;14.66,-3.16,;12,-6.24,;10.67,-5.47,;9.34,-6.25,;9.34,-7.79,;10.67,-8.56,;12.01,-7.79,;8,-8.55,;6.6,-7.93,;5.57,-9.07,;4.04,-9.07,;3.27,-10.4,;1.73,-10.4,;4.04,-11.73,;5.57,-11.73,;6.33,-10.4,;7.84,-10.08,)|
Show InChI InChI=1/C24H27ClN4O3/c25-17-4-7-20-21(13-17)28-23(27-20)16-3-8-22(26-14-16)29-11-9-19(10-12-29)32-18-5-1-15(2-6-18)24(30)31/h3-4,7-8,13-15,18-19H,1-2,5-6,9-12H2,(H,27,28)(H,30,31)/t15-,18+
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1.50E+4n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of radiolabeled MK499 from human ERG


ACS Med Chem Lett 5: 1082-7 (2014)


Article DOI: 10.1021/ml5003426
BindingDB Entry DOI: 10.7270/Q2WQ05CX
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50031505
PNG
(CHEMBL3342771)
Show SMILES OC(=O)[C@H]1CC[C@@H](CC1)OC1CCN(CC1)c1ccc(cn1)-c1nc2cc(F)ccc2[nH]1 |r,wU:6.9,wD:3.2,(37.68,-12.65,;37.68,-11.11,;39.02,-10.34,;36.35,-10.33,;36.35,-8.79,;35.02,-8.01,;33.69,-8.77,;33.68,-10.32,;35.01,-11.09,;32.35,-8,;31.02,-8.77,;31.02,-10.31,;29.69,-11.08,;28.36,-10.31,;28.35,-8.78,;29.68,-8,;27.02,-11.08,;25.69,-10.32,;24.36,-11.09,;24.36,-12.64,;25.69,-13.41,;27.03,-12.63,;23.02,-13.4,;21.62,-12.77,;20.59,-13.92,;19.05,-13.92,;18.29,-15.25,;16.75,-15.25,;19.06,-16.58,;20.59,-16.57,;21.35,-15.25,;22.86,-14.93,)|
Show InChI InChI=1/C24H27FN4O3/c25-17-4-7-20-21(13-17)28-23(27-20)16-3-8-22(26-14-16)29-11-9-19(10-12-29)32-18-5-1-15(2-6-18)24(30)31/h3-4,7-8,13-15,18-19H,1-2,5-6,9-12H2,(H,27,28)(H,30,31)/t15-,18-
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>6.00E+4n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of radiolabeled MK499 from human ERG


ACS Med Chem Lett 5: 1082-7 (2014)


Article DOI: 10.1021/ml5003426
BindingDB Entry DOI: 10.7270/Q2WQ05CX
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50128319
PNG
((S)-2-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-pyrro...)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1 |r|
Show InChI InChI=1S/C26H22Cl4N4O6S/c27-15-9-16(28)11-18(10-15)41(39,40)34-7-1-2-22(34)24(35)33-21(26(37)38)8-14-3-5-17(6-4-14)32-25(36)23-19(29)12-31-13-20(23)30/h3-6,9-13,21-22H,1-2,7-8H2,(H,32,36)(H,33,35)(H,37,38)/t21-,22-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [125I]VCAM-Ig binding to VLA-4 of Jurkat cells in the presence of Mn2+


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


BindingDB Entry DOI: 10.7270/Q2JW8G62
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50128319
PNG
((S)-2-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-pyrro...)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1 |r|
Show InChI InChI=1S/C26H22Cl4N4O6S/c27-15-9-16(28)11-18(10-15)41(39,40)34-7-1-2-22(34)24(35)33-21(26(37)38)8-14-3-5-17(6-4-14)32-25(36)23-19(29)12-31-13-20(23)30/h3-6,9-13,21-22H,1-2,7-8H2,(H,32,36)(H,33,35)(H,37,38)/t21-,22-/m0/s1
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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)


BindingDB Entry DOI: 10.7270/Q2JW8G62
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50128328
PNG
((S)-2-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-2-met...)
Show SMILES C[C@]1(CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1)C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cc(=O)[nH]c2Cl)cc1)C(O)=O
Show InChI InChI=1S/C27H24Cl4N4O7S/c1-27(7-2-8-35(27)43(41,42)18-11-15(28)10-16(29)12-18)26(40)33-20(25(38)39)9-14-3-5-17(6-4-14)32-24(37)22-19(30)13-21(36)34-23(22)31/h3-6,10-13,20H,2,7-9H2,1H3,(H,32,37)(H,33,40)(H,34,36)(H,38,39)/t20-,27-/m0/s1
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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)


BindingDB Entry DOI: 10.7270/Q2JW8G62
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50105377
PNG
((S)-2-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-2-met...)
Show SMILES COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)[C@]2(C)CCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(O)=O)cc1
Show InChI InChI=1S/C29H30Cl2N2O7S/c1-29(12-5-13-33(29)41(37,38)22-16-20(30)15-21(31)17-22)28(36)32-23(27(34)35)14-18-8-10-19(11-9-18)26-24(39-2)6-4-7-25(26)40-3/h4,6-11,15-17,23H,5,12-14H2,1-3H3,(H,32,36)(H,34,35)/t23-,29-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [125I]VCAM-Ig binding to VLA-4 of Jurkat cells in the presence of Mn2+


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


BindingDB Entry DOI: 10.7270/Q2JW8G62
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50128320
PNG
((S)-3-{4-[(2-Chloro-4-methoxy-pyridine-3-carbonyl)...)
Show SMILES COc1ccnc(Cl)c1C(=O)Nc1ccc(C[C@H](NC(=O)[C@]2(C)CCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(O)=O)cc1
Show InChI InChI=1S/C28H27Cl3N4O7S/c1-28(9-3-11-35(28)43(40,41)20-14-17(29)13-18(30)15-20)27(39)34-21(26(37)38)12-16-4-6-19(7-5-16)33-25(36)23-22(42-2)8-10-32-24(23)31/h4-8,10,13-15,21H,3,9,11-12H2,1-2H3,(H,33,36)(H,34,39)(H,37,38)/t21-,28-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [125I]VCAM-Ig binding to VLA-4 of Jurkat cells in the presence of Mn2+


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


BindingDB Entry DOI: 10.7270/Q2JW8G62
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50128328
PNG
((S)-2-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-2-met...)
Show SMILES C[C@]1(CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1)C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cc(=O)[nH]c2Cl)cc1)C(O)=O
Show InChI InChI=1S/C27H24Cl4N4O7S/c1-27(7-2-8-35(27)43(41,42)18-11-15(28)10-16(29)12-18)26(40)33-20(25(38)39)9-14-3-5-17(6-4-14)32-24(37)22-19(30)13-21(36)34-23(22)31/h3-6,10-13,20H,2,7-9H2,1H3,(H,32,37)(H,33,40)(H,34,36)(H,38,39)/t20-,27-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [125I]VCAM-Ig binding to VLA-4 of Jurkat cells in the presence of Mn2+


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


BindingDB Entry DOI: 10.7270/Q2JW8G62
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50128320
PNG
((S)-3-{4-[(2-Chloro-4-methoxy-pyridine-3-carbonyl)...)
Show SMILES COc1ccnc(Cl)c1C(=O)Nc1ccc(C[C@H](NC(=O)[C@]2(C)CCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(O)=O)cc1
Show InChI InChI=1S/C28H27Cl3N4O7S/c1-28(9-3-11-35(28)43(40,41)20-14-17(29)13-18(30)15-20)27(39)34-21(26(37)38)12-16-4-6-19(7-5-16)33-25(36)23-22(42-2)8-10-32-24(23)31/h4-8,10,13-15,21H,3,9,11-12H2,1-2H3,(H,33,36)(H,34,39)(H,37,38)/t21-,28-/m0/s1
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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)


BindingDB Entry DOI: 10.7270/Q2JW8G62
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50105377
PNG
((S)-2-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-2-met...)
Show SMILES COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)[C@]2(C)CCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(O)=O)cc1
Show InChI InChI=1S/C29H30Cl2N2O7S/c1-29(12-5-13-33(29)41(37,38)22-16-20(30)15-21(31)17-22)28(36)32-23(27(34)35)14-18-8-10-19(11-9-18)26-24(39-2)6-4-7-25(26)40-3/h4,6-11,15-17,23H,5,12-14H2,1-3H3,(H,32,36)(H,34,35)/t23-,29-/m0/s1
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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)


BindingDB Entry DOI: 10.7270/Q2JW8G62
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50128323
PNG
((S)-2-{[(S)-1-(3-Chloro-benzenesulfonyl)-pyrrolidi...)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cccc(Cl)c1
Show InChI InChI=1S/C26H23Cl3N4O6S/c27-16-3-1-4-18(12-16)40(38,39)33-10-2-5-22(33)24(34)32-21(26(36)37)11-15-6-8-17(9-7-15)31-25(35)23-19(28)13-30-14-20(23)29/h1,3-4,6-9,12-14,21-22H,2,5,10-11H2,(H,31,35)(H,32,34)(H,36,37)/t21-,22-/m0/s1
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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)


BindingDB Entry DOI: 10.7270/Q2JW8G62
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50105377
PNG
((S)-2-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-2-met...)
Show SMILES COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)[C@]2(C)CCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(O)=O)cc1
Show InChI InChI=1S/C29H30Cl2N2O7S/c1-29(12-5-13-33(29)41(37,38)22-16-20(30)15-21(31)17-22)28(36)32-23(27(34)35)14-18-8-10-19(11-9-18)26-24(39-2)6-4-7-25(26)40-3/h4,6-11,15-17,23H,5,12-14H2,1-3H3,(H,32,36)(H,34,35)/t23-,29-/m0/s1
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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)


BindingDB Entry DOI: 10.7270/Q2JW8G62
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50128326
PNG
((S)-2-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-2-met...)
Show SMILES COc1cc(CN2CCCC2)cc(OC)c1-c1ccc(C[C@H](NC(=O)[C@]2(C)CCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(O)=O)cc1
Show InChI InChI=1S/C34H39Cl2N3O7S/c1-34(11-6-14-39(34)47(43,44)27-19-25(35)18-26(36)20-27)33(42)37-28(32(40)41)15-22-7-9-24(10-8-22)31-29(45-2)16-23(17-30(31)46-3)21-38-12-4-5-13-38/h7-10,16-20,28H,4-6,11-15,21H2,1-3H3,(H,37,42)(H,40,41)/t28-,34-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [125I]VCAM-Ig binding to VLA-4 of Jurkat cells in the presence of Mn2+


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


BindingDB Entry DOI: 10.7270/Q2JW8G62
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50128326
PNG
((S)-2-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-2-met...)
Show SMILES COc1cc(CN2CCCC2)cc(OC)c1-c1ccc(C[C@H](NC(=O)[C@]2(C)CCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(O)=O)cc1
Show InChI InChI=1S/C34H39Cl2N3O7S/c1-34(11-6-14-39(34)47(43,44)27-19-25(35)18-26(36)20-27)33(42)37-28(32(40)41)15-22-7-9-24(10-8-22)31-29(45-2)16-23(17-30(31)46-3)21-38-12-4-5-13-38/h7-10,16-20,28H,4-6,11-15,21H2,1-3H3,(H,37,42)(H,40,41)/t28-,34-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [125I]VCAM-Ig binding to VLA-4 of Jurkat cells in the presence of Mn2+


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


BindingDB Entry DOI: 10.7270/Q2JW8G62
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50128325
PNG
(4-[4-((S)-2-Carboxy-2-{[(S)-1-(3,5-dichloro-benzen...)
Show SMILES C[n+]1cc(Cl)c(C(=O)Nc2ccc(C[C@H](NC(=O)[C@]3(C)CCCN3S(=O)(=O)c3cc(Cl)cc(Cl)c3)C(O)=O)cc2)c(Cl)c1
Show InChI InChI=1S/C28H26Cl4N4O6S/c1-28(8-3-9-36(28)43(41,42)20-12-17(29)11-18(30)13-20)27(40)34-23(26(38)39)10-16-4-6-19(7-5-16)33-25(37)24-21(31)14-35(2)15-22(24)32/h4-7,11-15,23H,3,8-10H2,1-2H3,(H2-,33,34,37,38,39,40)/p+1/t23-,28-/m0/s1
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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)


BindingDB Entry DOI: 10.7270/Q2JW8G62
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50128326
PNG
((S)-2-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-2-met...)
Show SMILES COc1cc(CN2CCCC2)cc(OC)c1-c1ccc(C[C@H](NC(=O)[C@]2(C)CCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(O)=O)cc1
Show InChI InChI=1S/C34H39Cl2N3O7S/c1-34(11-6-14-39(34)47(43,44)27-19-25(35)18-26(36)20-27)33(42)37-28(32(40)41)15-22-7-9-24(10-8-22)31-29(45-2)16-23(17-30(31)46-3)21-38-12-4-5-13-38/h7-10,16-20,28H,4-6,11-15,21H2,1-3H3,(H,37,42)(H,40,41)/t28-,34-/m0/s1
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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)


BindingDB Entry DOI: 10.7270/Q2JW8G62
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50128328
PNG
((S)-2-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-2-met...)
Show SMILES C[C@]1(CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1)C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cc(=O)[nH]c2Cl)cc1)C(O)=O
Show InChI InChI=1S/C27H24Cl4N4O7S/c1-27(7-2-8-35(27)43(41,42)18-11-15(28)10-16(29)12-18)26(40)33-20(25(38)39)9-14-3-5-17(6-4-14)32-24(37)22-19(30)13-21(36)34-23(22)31/h3-6,10-13,20H,2,7-9H2,1H3,(H,32,37)(H,33,40)(H,34,36)(H,38,39)/t20-,27-/m0/s1
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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)


BindingDB Entry DOI: 10.7270/Q2JW8G62
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50128323
PNG
((S)-2-{[(S)-1-(3-Chloro-benzenesulfonyl)-pyrrolidi...)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cccc(Cl)c1
Show InChI InChI=1S/C26H23Cl3N4O6S/c27-16-3-1-4-18(12-16)40(38,39)33-10-2-5-22(33)24(34)32-21(26(36)37)11-15-6-8-17(9-7-15)31-25(35)23-19(28)13-30-14-20(23)29/h1,3-4,6-9,12-14,21-22H,2,5,10-11H2,(H,31,35)(H,32,34)(H,36,37)/t21-,22-/m0/s1
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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)


BindingDB Entry DOI: 10.7270/Q2JW8G62
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50128323
PNG
((S)-2-{[(S)-1-(3-Chloro-benzenesulfonyl)-pyrrolidi...)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cccc(Cl)c1
Show InChI InChI=1S/C26H23Cl3N4O6S/c27-16-3-1-4-18(12-16)40(38,39)33-10-2-5-22(33)24(34)32-21(26(36)37)11-15-6-8-17(9-7-15)31-25(35)23-19(28)13-30-14-20(23)29/h1,3-4,6-9,12-14,21-22H,2,5,10-11H2,(H,31,35)(H,32,34)(H,36,37)/t21-,22-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [125I]VCAM-Ig binding to VLA-4 of Jurkat cells in the presence of Mn2+


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


BindingDB Entry DOI: 10.7270/Q2JW8G62
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50128325
PNG
(4-[4-((S)-2-Carboxy-2-{[(S)-1-(3,5-dichloro-benzen...)
Show SMILES C[n+]1cc(Cl)c(C(=O)Nc2ccc(C[C@H](NC(=O)[C@]3(C)CCCN3S(=O)(=O)c3cc(Cl)cc(Cl)c3)C(O)=O)cc2)c(Cl)c1
Show InChI InChI=1S/C28H26Cl4N4O6S/c1-28(8-3-9-36(28)43(41,42)20-12-17(29)11-18(30)13-20)27(40)34-23(26(38)39)10-16-4-6-19(7-5-16)33-25(37)24-21(31)14-35(2)15-22(24)32/h4-7,11-15,23H,3,8-10H2,1-2H3,(H2-,33,34,37,38,39,40)/p+1/t23-,28-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [125I]VCAM-Ig binding to VLA-4 of Jurkat cells in the presence of Mn2+


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


BindingDB Entry DOI: 10.7270/Q2JW8G62
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50128319
PNG
((S)-2-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-pyrro...)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1 |r|
Show InChI InChI=1S/C26H22Cl4N4O6S/c27-15-9-16(28)11-18(10-15)41(39,40)34-7-1-2-22(34)24(35)33-21(26(37)38)8-14-3-5-17(6-4-14)32-25(36)23-19(29)12-31-13-20(23)30/h3-6,9-13,21-22H,1-2,7-8H2,(H,32,36)(H,33,35)(H,37,38)/t21-,22-/m0/s1
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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)


BindingDB Entry DOI: 10.7270/Q2JW8G62
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50128316
PNG
((S)-2-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-2-met...)
Show SMILES C[C@]1(CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1)C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)ccnc2Cl)cc1)C(O)=O
Show InChI InChI=1S/C27H24Cl4N4O6S/c1-27(8-2-10-35(27)42(40,41)19-13-16(28)12-17(29)14-19)26(39)34-21(25(37)38)11-15-3-5-18(6-4-15)33-24(36)22-20(30)7-9-32-23(22)31/h3-7,9,12-14,21H,2,8,10-11H2,1H3,(H,33,36)(H,34,39)(H,37,38)/t21-,27-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [125I]VCAM-Ig binding to VLA-4 of Jurkat cells in the presence of Mn2+


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


BindingDB Entry DOI: 10.7270/Q2JW8G62
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50128316
PNG
((S)-2-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-2-met...)
Show SMILES C[C@]1(CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1)C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)ccnc2Cl)cc1)C(O)=O
Show InChI InChI=1S/C27H24Cl4N4O6S/c1-27(8-2-10-35(27)42(40,41)19-13-16(28)12-17(29)14-19)26(39)34-21(25(37)38)11-15-3-5-18(6-4-15)33-24(36)22-20(30)7-9-32-23(22)31/h3-7,9,12-14,21H,2,8,10-11H2,1H3,(H,33,36)(H,34,39)(H,37,38)/t21-,27-/m0/s1
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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)


BindingDB Entry DOI: 10.7270/Q2JW8G62
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50128316
PNG
((S)-2-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-2-met...)
Show SMILES C[C@]1(CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1)C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)ccnc2Cl)cc1)C(O)=O
Show InChI InChI=1S/C27H24Cl4N4O6S/c1-27(8-2-10-35(27)42(40,41)19-13-16(28)12-17(29)14-19)26(39)34-21(25(37)38)11-15-3-5-18(6-4-15)33-24(36)22-20(30)7-9-32-23(22)31/h3-7,9,12-14,21H,2,8,10-11H2,1H3,(H,33,36)(H,34,39)(H,37,38)/t21-,27-/m0/s1
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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)


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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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)


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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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)


BindingDB Entry DOI: 10.7270/Q2JW8G62
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50128320
PNG
((S)-3-{4-[(2-Chloro-4-methoxy-pyridine-3-carbonyl)...)
Show SMILES COc1ccnc(Cl)c1C(=O)Nc1ccc(C[C@H](NC(=O)[C@]2(C)CCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(O)=O)cc1
Show InChI InChI=1S/C28H27Cl3N4O7S/c1-28(9-3-11-35(28)43(40,41)20-14-17(29)13-18(30)15-20)27(39)34-21(26(37)38)12-16-4-6-19(7-5-16)33-25(36)23-22(42-2)8-10-32-24(23)31/h4-8,10,13-15,21H,3,9,11-12H2,1-2H3,(H,33,36)(H,34,39)(H,37,38)/t21-,28-/m0/s1
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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)


BindingDB Entry DOI: 10.7270/Q2JW8G62
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50128324
PNG
((S)-3-{4-[(4-Chloro-pyridine-3-carbonyl)-amino]-ph...)
Show SMILES C[C@]1(CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1)C(=O)N[C@@H](Cc1ccc(NC(=O)c2cnccc2Cl)cc1)C(O)=O
Show InChI InChI=1S/C27H25Cl3N4O6S/c1-27(8-2-10-34(27)41(39,40)20-13-17(28)12-18(29)14-20)26(38)33-23(25(36)37)11-16-3-5-19(6-4-16)32-24(35)21-15-31-9-7-22(21)30/h3-7,9,12-15,23H,2,8,10-11H2,1H3,(H,32,35)(H,33,38)(H,36,37)/t23-,27-/m0/s1
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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)


BindingDB Entry DOI: 10.7270/Q2JW8G62
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50128321
PNG
((S)-2-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-2-met...)
Show SMILES C[C@]1(CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1)C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(O)=O
Show InChI InChI=1S/C28H25Cl4N3O6S/c1-28(10-3-11-35(28)42(40,41)20-14-17(29)13-18(30)15-20)27(39)34-23(26(37)38)12-16-6-8-19(9-7-16)33-25(36)24-21(31)4-2-5-22(24)32/h2,4-9,13-15,23H,3,10-12H2,1H3,(H,33,36)(H,34,39)(H,37,38)/t23-,28-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL




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


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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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)


BindingDB Entry DOI: 10.7270/Q2JW8G62
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50128321
PNG
((S)-2-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-2-met...)
Show SMILES C[C@]1(CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1)C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(O)=O
Show InChI InChI=1S/C28H25Cl4N3O6S/c1-28(10-3-11-35(28)42(40,41)20-14-17(29)13-18(30)15-20)27(39)34-23(26(37)38)12-16-6-8-19(9-7-16)33-25(36)24-21(31)4-2-5-22(24)32/h2,4-9,13-15,23H,3,10-12H2,1H3,(H,33,36)(H,34,39)(H,37,38)/t23-,28-/m0/s1
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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)


BindingDB Entry DOI: 10.7270/Q2JW8G62
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50128317
PNG
(4-[4-((S)-2-Carboxy-2-{[(S)-1-(3,5-dichloro-benzen...)
Show SMILES C[n+]1ccc(C(=O)Nc2ccc(C[C@H](NC(=O)[C@]3(C)CCCN3S(=O)(=O)c3cc(Cl)cc(Cl)c3)C(O)=O)cc2)c(Cl)c1
Show InChI InChI=1S/C28H27Cl3N4O6S/c1-28(9-3-10-35(28)42(40,41)21-14-18(29)13-19(30)15-21)27(39)33-24(26(37)38)12-17-4-6-20(7-5-17)32-25(36)22-8-11-34(2)16-23(22)31/h4-8,11,13-16,24H,3,9-10,12H2,1-2H3,(H2-,32,33,36,37,38,39)/p+1/t24-,28-/m0/s1
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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)


BindingDB Entry DOI: 10.7270/Q2JW8G62
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50128325
PNG
(4-[4-((S)-2-Carboxy-2-{[(S)-1-(3,5-dichloro-benzen...)
Show SMILES C[n+]1cc(Cl)c(C(=O)Nc2ccc(C[C@H](NC(=O)[C@]3(C)CCCN3S(=O)(=O)c3cc(Cl)cc(Cl)c3)C(O)=O)cc2)c(Cl)c1
Show InChI InChI=1S/C28H26Cl4N4O6S/c1-28(8-3-9-36(28)43(41,42)20-12-17(29)11-18(30)13-20)27(40)34-23(26(38)39)10-16-4-6-19(7-5-16)33-25(37)24-21(31)14-35(2)15-22(24)32/h4-7,11-15,23H,3,8-10H2,1-2H3,(H2-,33,34,37,38,39,40)/p+1/t23-,28-/m0/s1
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n/an/a 0.190n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL




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


BindingDB Entry DOI: 10.7270/Q2JW8G62
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50113539
PNG
((S)-3-{4-[(3,5-Dichloro-pyridine-4-carbonyl)-amino...)
Show SMILES C[C@@]1(CCCO1)C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)C(O)=O
Show InChI InChI=1S/C21H21Cl2N3O5/c1-21(7-2-8-31-21)20(30)26-16(19(28)29)9-12-3-5-13(6-4-12)25-18(27)17-14(22)10-24-11-15(17)23/h3-6,10-11,16H,2,7-9H2,1H3,(H,25,27)(H,26,30)(H,28,29)/t16-,21+/m0/s1
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n/an/a 0.200n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of very late antigen-4 alpha4-beta1 (VLA-4), I-VCAM-Ig as radioligand


Bioorg Med Chem Lett 12: 1497-500 (2002)


BindingDB Entry DOI: 10.7270/Q27M097V
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50128321
PNG
((S)-2-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-2-met...)
Show SMILES C[C@]1(CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1)C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(O)=O
Show InChI InChI=1S/C28H25Cl4N3O6S/c1-28(10-3-11-35(28)42(40,41)20-14-17(29)13-18(30)15-20)27(39)34-23(26(37)38)12-16-6-8-19(9-7-16)33-25(36)24-21(31)4-2-5-22(24)32/h2,4-9,13-15,23H,3,10-12H2,1H3,(H,33,36)(H,34,39)(H,37,38)/t23-,28-/m0/s1
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n/an/a 0.210n/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 Mn2+


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


BindingDB Entry DOI: 10.7270/Q2JW8G62
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50128324
PNG
((S)-3-{4-[(4-Chloro-pyridine-3-carbonyl)-amino]-ph...)
Show SMILES C[C@]1(CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1)C(=O)N[C@@H](Cc1ccc(NC(=O)c2cnccc2Cl)cc1)C(O)=O
Show InChI InChI=1S/C27H25Cl3N4O6S/c1-27(8-2-10-34(27)41(39,40)20-13-17(28)12-18(29)14-20)26(38)33-23(25(36)37)11-16-3-5-19(6-4-16)32-24(35)21-15-31-9-7-22(21)30/h3-7,9,12-15,23H,2,8,10-11H2,1H3,(H,32,35)(H,33,38)(H,36,37)/t23-,27-/m0/s1
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n/an/a 0.210n/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)


BindingDB Entry DOI: 10.7270/Q2JW8G62
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50128324
PNG
((S)-3-{4-[(4-Chloro-pyridine-3-carbonyl)-amino]-ph...)
Show SMILES C[C@]1(CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1)C(=O)N[C@@H](Cc1ccc(NC(=O)c2cnccc2Cl)cc1)C(O)=O
Show InChI InChI=1S/C27H25Cl3N4O6S/c1-27(8-2-10-34(27)41(39,40)20-13-17(28)12-18(29)14-20)26(38)33-23(25(36)37)11-16-3-5-19(6-4-16)32-24(35)21-15-31-9-7-22(21)30/h3-7,9,12-15,23H,2,8,10-11H2,1H3,(H,32,35)(H,33,38)(H,36,37)/t23-,27-/m0/s1
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n/an/a 0.210n/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 Mn2+


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


BindingDB Entry DOI: 10.7270/Q2JW8G62
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50113554
PNG
((S)-3-(2',6'-Dimethoxy-biphenyl-4-yl)-2-{[(S)-2-(3...)
Show SMILES COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)[C@]2(CCCO2)c2cccc(c2)[N+]([O-])=O)C(O)=O)cc1
Show InChI InChI=1S/C28H28N2O8/c1-36-23-8-4-9-24(37-2)25(23)19-12-10-18(11-13-19)16-22(26(31)32)29-27(33)28(14-5-15-38-28)20-6-3-7-21(17-20)30(34)35/h3-4,6-13,17,22H,5,14-16H2,1-2H3,(H,29,33)(H,31,32)/t22-,28-/m0/s1
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n/an/a 0.230n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of alpha4-beta1 (very late) antigen binding with VCAM-1 immunoglobulin


Bioorg Med Chem Lett 12: 1501-5 (2002)


BindingDB Entry DOI: 10.7270/Q2T152X7
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50128327
PNG
((S)-2-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-2-met...)
Show SMILES C[C@]1(CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1)C(=O)N[C@@H](Cc1ccc(NC(=O)c2cccnc2)cc1)C(O)=O
Show InChI InChI=1S/C27H26Cl2N4O6S/c1-27(9-3-11-33(27)40(38,39)22-14-19(28)13-20(29)15-22)26(37)32-23(25(35)36)12-17-5-7-21(8-6-17)31-24(34)18-4-2-10-30-16-18/h2,4-8,10,13-16,23H,3,9,11-12H2,1H3,(H,31,34)(H,32,37)(H,35,36)/t23-,27-/m0/s1
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n/an/a 0.25n/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 Mn2+


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


BindingDB Entry DOI: 10.7270/Q2JW8G62
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50128327
PNG
((S)-2-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-2-met...)
Show SMILES C[C@]1(CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1)C(=O)N[C@@H](Cc1ccc(NC(=O)c2cccnc2)cc1)C(O)=O
Show InChI InChI=1S/C27H26Cl2N4O6S/c1-27(9-3-11-33(27)40(38,39)22-14-19(28)13-20(29)15-22)26(37)32-23(25(35)36)12-17-5-7-21(8-6-17)31-24(34)18-4-2-10-30-16-18/h2,4-8,10,13-16,23H,3,9,11-12H2,1H3,(H,31,34)(H,32,37)(H,35,36)/t23-,27-/m0/s1
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n/an/a 0.25n/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 Mn2+


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


BindingDB Entry DOI: 10.7270/Q2JW8G62
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50128327
PNG
((S)-2-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-2-met...)
Show SMILES C[C@]1(CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1)C(=O)N[C@@H](Cc1ccc(NC(=O)c2cccnc2)cc1)C(O)=O
Show InChI InChI=1S/C27H26Cl2N4O6S/c1-27(9-3-11-33(27)40(38,39)22-14-19(28)13-20(29)15-22)26(37)32-23(25(35)36)12-17-5-7-21(8-6-17)31-24(34)18-4-2-10-30-16-18/h2,4-8,10,13-16,23H,3,9,11-12H2,1H3,(H,31,34)(H,32,37)(H,35,36)/t23-,27-/m0/s1
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n/an/a 0.270n/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)


BindingDB Entry DOI: 10.7270/Q2JW8G62
More data for this
Ligand-Target Pair
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