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Compile Data Set for Download or QSAR

Found 1399 hits with Last Name = 'kamenecka' and Initial = 't'   
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
Metabotropic glutamate receptor


(Rattus norvegicus (Rat))
BDBM50149792
PNG
(5-(2-Methyl-thiazol-4-ylethynyl)-[3,3'']bipyridiny...)
Show SMILES Cc1nc(cs1)C#Cc1cncc(c1)-c1cccnc1
Show InChI InChI=1S/C16H11N3S/c1-12-19-16(11-20-12)5-4-13-7-15(10-18-8-13)14-3-2-6-17-9-14/h2-3,6-11H,1H3
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1n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement by compound of [3H]-3-methoxy-5-(pyridin-2-ylethynyl)pyridine from rat cortical membranes


Bioorg Med Chem Lett 14: 3993-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.037
BindingDB Entry DOI: 10.7270/Q2T43SKQ
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor


(Rattus norvegicus (Rat))
BDBM50149805
PNG
(2-(Pyridin-3-yl)-5-(2-methylthiazol-4ylethynyl)pyr...)
Show SMILES Cc1nc(cs1)C#Cc1ccc(nc1)-c1cccnc1
Show InChI InChI=1S/C16H11N3S/c1-12-19-15(11-20-12)6-4-13-5-7-16(18-9-13)14-3-2-8-17-10-14/h2-3,5,7-11H,1H3
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2n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement by compound of [3H]-3-methoxy-5-(pyridin-2-ylethynyl)pyridine from rat cortical membranes


Bioorg Med Chem Lett 14: 3993-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.037
BindingDB Entry DOI: 10.7270/Q2T43SKQ
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor


(Rattus norvegicus (Rat))
BDBM50149801
PNG
(2-Phenyl-5-(2-methylthiazol-4ylethynyl)pyridine | ...)
Show SMILES Cc1nc(cs1)C#Cc1ccc(nc1)-c1ccccc1
Show InChI InChI=1S/C17H12N2S/c1-13-19-16(12-20-13)9-7-14-8-10-17(18-11-14)15-5-3-2-4-6-15/h2-6,8,10-12H,1H3
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2n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement by compound of [3H]-3-methoxy-5-(pyridin-2-ylethynyl)pyridine from rat cortical membranes


Bioorg Med Chem Lett 14: 3993-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.037
BindingDB Entry DOI: 10.7270/Q2T43SKQ
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor


(Rattus norvegicus (Rat))
BDBM50122759
PNG
(2-Methyl-4-phenylethynyl-thiazole | CHEMBL63042)
Show SMILES Cc1nc(cs1)C#Cc1ccccc1
Show InChI InChI=1S/C12H9NS/c1-10-13-12(9-14-10)8-7-11-5-3-2-4-6-11/h2-6,9H,1H3
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9n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement by compound of [3H]-3-methoxy-5-(pyridin-2-ylethynyl)pyridine from rat cortical membranes


Bioorg Med Chem Lett 14: 3993-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.037
BindingDB Entry DOI: 10.7270/Q2T43SKQ
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor


(Homo sapiens (Human))
BDBM50428854
PNG
(CHEMBL1236924)
Show SMILES Clc1ccc(c(Cl)c1)S(=O)(=O)Nc1cc(Cl)c(Oc2cnc3ccccc3c2)c(Cl)c1
Show InChI InChI=1S/C21H12Cl4N2O3S/c22-13-5-6-20(16(23)8-13)31(28,29)27-14-9-17(24)21(18(25)10-14)30-15-7-12-3-1-2-4-19(12)26-11-15/h1-11,27H
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10n/an/an/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL




J Med Chem 60: 4584-4593 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01727
BindingDB Entry DOI: 10.7270/Q23J3G4S
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Metabotropic glutamate receptor


(Rattus norvegicus (Rat))
BDBM50149802
PNG
(2-Methyl-4-m-tolylethynyl-thiazole | 2-methyl-4-(m...)
Show SMILES Cc1nc(cs1)C#Cc1cccc(C)c1
Show InChI InChI=1S/C13H11NS/c1-10-4-3-5-12(8-10)6-7-13-9-15-11(2)14-13/h3-5,8-9H,1-2H3
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10n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement by compound of [3H]-3-methoxy-5-(pyridin-2-ylethynyl)pyridine from rat cortical membranes


Bioorg Med Chem Lett 14: 3993-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.037
BindingDB Entry DOI: 10.7270/Q2T43SKQ
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor


(Rattus norvegicus (Rat))
BDBM50122758
PNG
(2-methyl-4-(pyridin-3-ylethynyl)thiazole | 3-(2-(2...)
Show SMILES Cc1nc(cs1)C#Cc1cccnc1
Show InChI InChI=1S/C11H8N2S/c1-9-13-11(8-14-9)5-4-10-3-2-6-12-7-10/h2-3,6-8H,1H3
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12n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement by compound of [3H]-3-methoxy-5-(pyridin-2-ylethynyl)pyridine from rat cortical membranes


Bioorg Med Chem Lett 14: 3993-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.037
BindingDB Entry DOI: 10.7270/Q2T43SKQ
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor


(Rattus norvegicus (Rat))
BDBM50149800
PNG
(5-(2-Methyl-thiazol-4-ylethynyl)-[3,4'']bipyridiny...)
Show SMILES Cc1nc(cs1)C#Cc1cncc(c1)-c1ccncc1
Show InChI InChI=1S/C16H11N3S/c1-12-19-16(11-20-12)3-2-13-8-15(10-18-9-13)14-4-6-17-7-5-14/h4-11H,1H3
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15n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement by compound of [3H]-3-methoxy-5-(pyridin-2-ylethynyl)pyridine from rat cortical membranes


Bioorg Med Chem Lett 14: 3993-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.037
BindingDB Entry DOI: 10.7270/Q2T43SKQ
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor


(Rattus norvegicus (Rat))
BDBM50149798
PNG
(3-Phenyl-1-(2-methylthiazol-4-ylethynyl)benzene | ...)
Show SMILES Cc1nc(cs1)C#Cc1cccc(c1)-c1ccccc1
Show InChI InChI=1S/C18H13NS/c1-14-19-18(13-20-14)11-10-15-6-5-9-17(12-15)16-7-3-2-4-8-16/h2-9,12-13H,1H3
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16n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement by compound of [3H]-3-methoxy-5-(pyridin-2-ylethynyl)pyridine from rat cortical membranes


Bioorg Med Chem Lett 14: 3993-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.037
BindingDB Entry DOI: 10.7270/Q2T43SKQ
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor


(Rattus norvegicus (Rat))
BDBM50149796
PNG
(5-(2-Methyl-thiazol-4-ylethynyl)-[2,2'']bipyridiny...)
Show SMILES Cc1nc(cs1)C#Cc1ccc(nc1)-c1ccccn1
Show InChI InChI=1S/C16H11N3S/c1-12-19-14(11-20-12)7-5-13-6-8-16(18-10-13)15-4-2-3-9-17-15/h2-4,6,8-11H,1H3
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16n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement by compound of [3H]-3-methoxy-5-(pyridin-2-ylethynyl)pyridine from rat cortical membranes


Bioorg Med Chem Lett 14: 3993-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.037
BindingDB Entry DOI: 10.7270/Q2T43SKQ
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor


(Rattus norvegicus (Rat))
BDBM50149795
PNG
(5-(2-Methyl-thiazol-4-ylethynyl)-[2,4'']bipyridiny...)
Show SMILES Cc1nc(cs1)C#Cc1ccc(nc1)-c1ccncc1
Show InChI InChI=1S/C16H11N3S/c1-12-19-15(11-20-12)4-2-13-3-5-16(18-10-13)14-6-8-17-9-7-14/h3,5-11H,1H3
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21n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement by compound of [3H]-3-methoxy-5-(pyridin-2-ylethynyl)pyridine from rat cortical membranes


Bioorg Med Chem Lett 14: 3993-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.037
BindingDB Entry DOI: 10.7270/Q2T43SKQ
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor


(Rattus norvegicus (Rat))
BDBM50149794
PNG
(5''-(2-Methyl-thiazol-4-ylethynyl)-[2,3'']bipyridi...)
Show SMILES Cc1nc(cs1)C#Cc1cncc(c1)-c1ccccn1
Show InChI InChI=1S/C16H11N3S/c1-12-19-15(11-20-12)6-5-13-8-14(10-17-9-13)16-4-2-3-7-18-16/h2-4,7-11H,1H3
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28n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement by compound of [3H]-3-methoxy-5-(pyridin-2-ylethynyl)pyridine from rat cortical membranes


Bioorg Med Chem Lett 14: 3993-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.037
BindingDB Entry DOI: 10.7270/Q2T43SKQ
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor


(Rattus norvegicus (Rat))
BDBM50149793
PNG
(3-(2-Methyl-thiazol-4-ylethynyl)-5-phenyl-pyridine...)
Show SMILES Cc1nc(cs1)C#Cc1cncc(c1)-c1ccccc1
Show InChI InChI=1S/C17H12N2S/c1-13-19-17(12-20-13)8-7-14-9-16(11-18-10-14)15-5-3-2-4-6-15/h2-6,9-12H,1H3
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40n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement by compound of [3H]-3-methoxy-5-(pyridin-2-ylethynyl)pyridine from rat cortical membranes


Bioorg Med Chem Lett 14: 3993-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.037
BindingDB Entry DOI: 10.7270/Q2T43SKQ
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor


(Rattus norvegicus (Rat))
BDBM50149799
PNG
(4-Biphenyl-4-ylethynyl-2-methyl-thiazole | CHEMBL1...)
Show SMILES Cc1nc(cs1)C#Cc1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C18H13NS/c1-14-19-18(13-20-14)12-9-15-7-10-17(11-8-15)16-5-3-2-4-6-16/h2-8,10-11,13H,1H3
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43n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement by compound of [3H]-3-methoxy-5-(pyridin-2-ylethynyl)pyridine from rat cortical membranes


Bioorg Med Chem Lett 14: 3993-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.037
BindingDB Entry DOI: 10.7270/Q2T43SKQ
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor


(Rattus norvegicus (Rat))
BDBM50149797
PNG
(2-Methyl-4-o-tolylethynyl-thiazole | CHEMBL181915)
Show SMILES Cc1nc(cs1)C#Cc1ccccc1C
Show InChI InChI=1S/C13H11NS/c1-10-5-3-4-6-12(10)7-8-13-9-15-11(2)14-13/h3-6,9H,1-2H3
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51n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement by compound of [3H]-3-methoxy-5-(pyridin-2-ylethynyl)pyridine from rat cortical membranes


Bioorg Med Chem Lett 14: 3993-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.037
BindingDB Entry DOI: 10.7270/Q2T43SKQ
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor


(Rattus norvegicus (Rat))
BDBM50122757
PNG
(2-(2-Methyl-thiazol-4-ylethynyl)-pyridine | CHEMBL...)
Show SMILES Cc1nc(cs1)C#Cc1ccccn1
Show InChI InChI=1S/C11H8N2S/c1-9-13-11(8-14-9)6-5-10-4-2-3-7-12-10/h2-4,7-8H,1H3
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54n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement by compound of [3H]-3-methoxy-5-(pyridin-2-ylethynyl)pyridine from rat cortical membranes


Bioorg Med Chem Lett 14: 3993-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.037
BindingDB Entry DOI: 10.7270/Q2T43SKQ
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor


(Rattus norvegicus (Rat))
BDBM50149804
PNG
(4-Biphenyl-2-ylethynyl-2-methyl-thiazole | CHEMBL1...)
Show SMILES Cc1nc(cs1)C#Cc1ccccc1-c1ccccc1
Show InChI InChI=1S/C18H13NS/c1-14-19-17(13-20-14)12-11-16-9-5-6-10-18(16)15-7-3-2-4-8-15/h2-10,13H,1H3
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145n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement by compound of [3H]-3-methoxy-5-(pyridin-2-ylethynyl)pyridine from rat cortical membranes


Bioorg Med Chem Lett 14: 3993-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.037
BindingDB Entry DOI: 10.7270/Q2T43SKQ
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor


(Rattus norvegicus (Rat))
BDBM50122763
PNG
(4-(2-Methyl-thiazol-4-ylethynyl)-pyridine | CHEMBL...)
Show SMILES Cc1nc(cs1)C#Cc1ccncc1
Show InChI InChI=1S/C11H8N2S/c1-9-13-11(8-14-9)3-2-10-4-6-12-7-5-10/h4-8H,1H3
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218n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement by compound of [3H]-3-methoxy-5-(pyridin-2-ylethynyl)pyridine from rat cortical membranes


Bioorg Med Chem Lett 14: 3993-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.037
BindingDB Entry DOI: 10.7270/Q2T43SKQ
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor


(Rattus norvegicus (Rat))
BDBM50149803
PNG
(2-Methyl-4-p-tolylethynyl-thiazole | CHEMBL185813)
Show SMILES Cc1nc(cs1)C#Cc1ccc(C)cc1
Show InChI InChI=1S/C13H11NS/c1-10-3-5-12(6-4-10)7-8-13-9-15-11(2)14-13/h3-6,9H,1-2H3
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638n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement by compound of [3H]-3-methoxy-5-(pyridin-2-ylethynyl)pyridine from rat cortical membranes


Bioorg Med Chem Lett 14: 3993-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.037
BindingDB Entry DOI: 10.7270/Q2T43SKQ
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50206900
PNG
(CHEMBL3895181)
Show SMILES [H][C@@]12CC[C@@](O)(C#CC)[C@@]1(C)C[C@H](OCC=C)[C@]1([H])c3ccc(cc3CC[C@@]21[H])C(=O)Nc1cccnc1C |r|
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n/an/a 0.0300n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Antagonist activity at GR in human HepG2 cells assessed as inhibition of protein mediated-transcriptional activity by MMTV-promoter driven luciferase...


Bioorg Med Chem Lett 27: 347-353 (2017)


Article DOI: 10.1016/j.bmcl.2016.11.007
BindingDB Entry DOI: 10.7270/Q24B339Q
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50116289
PNG
(2-[(1-Benzenesulfonyl-pyrrolidine-2-carbonyl)-amin...)
Show SMILES COc1cccc(OC)c1-c1ccc(CC(NC(=O)C2CCCN2S(=O)(=O)c2ccccc2)C(O)=O)cc1
Show InChI InChI=1S/C28H30N2O7S/c1-36-24-11-6-12-25(37-2)26(24)20-15-13-19(14-16-20)18-22(28(32)33)29-27(31)23-10-7-17-30(23)38(34,35)21-8-4-3-5-9-21/h3-6,8-9,11-16,22-23H,7,10,17-18H2,1-2H3,(H,29,31)(H,32,33)
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n/an/a 0.0500n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [125I]VCAM-Ig binding to human integrin alpha4-beta1 (VLA-4) of Jurkat cells


Bioorg Med Chem Lett 12: 2205-8 (2002)


BindingDB Entry DOI: 10.7270/Q2N29W8Z
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor


(Homo sapiens (Human))
BDBM161153
PNG
(US9051265, 61)
Show SMILES CC(C)c1cccc(c1)[C@H](C)NC(=O)c1ccc2n(Cc3cc(O[C@@H](C)C(O)=O)ccc3Cl)c(C)c(C)c2c1 |r|
Show InChI InChI=1/C32H35ClN2O4/c1-18(2)23-8-7-9-24(14-23)20(4)34-31(36)25-10-13-30-28(16-25)19(3)21(5)35(30)17-26-15-27(11-12-29(26)33)39-22(6)32(37)38/h7-16,18,20,22H,17H2,1-6H3,(H,34,36)(H,37,38)/t20-,22-/s2
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US Patent
n/an/a 0.0600n/an/an/an/an/an/a



The Scripps Research Institute

US Patent


Assay Description
The assay was performed according to manufacturer protocol. A mixture of 5 nM GST-PPARG-LBD, 5 nM Tb-GST-antibody, 5 nM Fluormone Pan- PPAR Green, an...


US Patent US9051265 (2015)


BindingDB Entry DOI: 10.7270/Q2FT8JSW
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50105372
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)CCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(O)=O)cc1
Show InChI InChI=1S/C28H28Cl2N2O7S/c1-28(11-12-32(28)40(36,37)21-15-19(29)14-20(30)16-21)27(35)31-22(26(33)34)13-17-7-9-18(10-8-17)25-23(38-2)5-4-6-24(25)39-3/h4-10,14-16,22H,11-13H2,1-3H3,(H,31,35)(H,33,34)/t22-,28-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Antagonistic activity against VLA-4 integrin of human jurkat cells using [125I]VCAM-Ig as radioligand


Bioorg Med Chem Lett 11: 2709-13 (2001)


BindingDB Entry DOI: 10.7270/Q22Z14V4
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50105372
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)CCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(O)=O)cc1
Show InChI InChI=1S/C28H28Cl2N2O7S/c1-28(11-12-32(28)40(36,37)21-15-19(29)14-20(30)16-21)27(35)31-22(26(33)34)13-17-7-9-18(10-8-17)25-23(38-2)5-4-6-24(25)39-3/h4-10,14-16,22H,11-13H2,1-3H3,(H,31,35)(H,33,34)/t22-,28-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Mn2+ activated state of very late antigen 4 (VLA-4)


Bioorg Med Chem Lett 14: 2331-4 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.098
BindingDB Entry DOI: 10.7270/Q2FN15PM
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50124226
PNG
(3-(2',6'-Dimethoxy-biphenyl-4-yl)-2-{[1-((S)-4-flu...)
Show SMILES COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)C2(CCCC2)S(=O)(=O)c2ccc(F)cc2)C(O)=O)cc1
Show InChI InChI=1S/C29H30FNO7S/c1-37-24-6-5-7-25(38-2)26(24)20-10-8-19(9-11-20)18-23(27(32)33)31-28(34)29(16-3-4-17-29)39(35,36)22-14-12-21(30)13-15-22/h5-15,23H,3-4,16-18H2,1-2H3,(H,31,34)(H,32,33)/t23-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards VLA-4 (alpha4 beta-1) receptor in human Jurkat cells using [125I]VCAM-Ig as radioligand


Bioorg Med Chem Lett 13: 885-90 (2003)


BindingDB Entry DOI: 10.7270/Q2X34WVH
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50206950
PNG
(CHEMBL3933702)
Show SMILES [H][C@@]12CC[C@@](O)(C#CC)[C@@]1(C)C[C@H](OCc1ccc(Cl)cc1)[C@]1([H])c3ccc(cc3CC[C@@]21[H])C(=O)Nc1cccnc1C |r|
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The Scripps Research Institute

Curated by ChEMBL


Assay Description
Antagonist activity at GR in human HepG2 cells assessed as inhibition of protein mediated-transcriptional activity by MMTV-promoter driven luciferase...


Bioorg Med Chem Lett 27: 347-353 (2017)


Article DOI: 10.1016/j.bmcl.2016.11.007
BindingDB Entry DOI: 10.7270/Q24B339Q
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50105397
PNG
((S)-2-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-azeti...)
Show SMILES COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)[C@@H]2CCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(O)=O)cc1
Show InChI InChI=1S/C27H26Cl2N2O7S/c1-37-23-4-3-5-24(38-2)25(23)17-8-6-16(7-9-17)12-21(27(33)34)30-26(32)22-10-11-31(22)39(35,36)20-14-18(28)13-19(29)15-20/h3-9,13-15,21-22H,10-12H2,1-2H3,(H,30,32)(H,33,34)/t21-,22-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Antagonistic activity against VLA-4 integrin of human jurkat cells using [125I]VCAM-Ig as radioligand


Bioorg Med Chem Lett 11: 2709-13 (2001)


BindingDB Entry DOI: 10.7270/Q22Z14V4
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
Antagonistic activity against VLA-4 integrin of human jurkat cells using [125I]VCAM-Ig as radioligand


Bioorg Med Chem Lett 11: 2709-13 (2001)


BindingDB Entry DOI: 10.7270/Q22Z14V4
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50105401
PNG
((S)-2-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-pyrro...)
Show SMILES COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(O)=O)cc1
Show InChI InChI=1S/C28H28Cl2N2O7S/c1-38-24-6-3-7-25(39-2)26(24)18-10-8-17(9-11-18)13-22(28(34)35)31-27(33)23-5-4-12-32(23)40(36,37)21-15-19(29)14-20(30)16-21/h3,6-11,14-16,22-23H,4-5,12-13H2,1-2H3,(H,31,33)(H,34,35)/t22-,23-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Antagonistic activity against VLA-4 integrin of human jurkat cells using [125I]VCAM-Ig as radioligand


Bioorg Med Chem Lett 11: 2709-13 (2001)


BindingDB Entry DOI: 10.7270/Q22Z14V4
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50105375
PNG
((S)-3-(2'-Carbamoyl-biphenyl-4-yl)-2-{[(S)-1-(3,5-...)
Show SMILES NC(=O)c1ccccc1-c1ccc(C[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(O)=O)cc1
Show InChI InChI=1S/C27H25Cl2N3O6S/c28-18-13-19(29)15-20(14-18)39(37,38)32-11-3-6-24(32)26(34)31-23(27(35)36)12-16-7-9-17(10-8-16)21-4-1-2-5-22(21)25(30)33/h1-2,4-5,7-10,13-15,23-24H,3,6,11-12H2,(H2,30,33)(H,31,34)(H,35,36)/t23-,24-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Antagonistic activity against VLA-4 integrin of human jurkat cells using [125I]VCAM-Ig as radioligand


Bioorg Med Chem Lett 11: 2709-13 (2001)


BindingDB Entry DOI: 10.7270/Q22Z14V4
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50124282
PNG
(2-{[3-((S)-Benzenesulfonyl)-piperidine-3-carbonyl]...)
Show SMILES COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)C2(CCCNC2)S(=O)(=O)c2ccccc2)C(O)=O)cc1
Show InChI InChI=1S/C29H32N2O7S/c1-37-24-10-6-11-25(38-2)26(24)21-14-12-20(13-15-21)18-23(27(32)33)31-28(34)29(16-7-17-30-19-29)39(35,36)22-8-4-3-5-9-22/h3-6,8-15,23,30H,7,16-19H2,1-2H3,(H,31,34)(H,32,33)/t23-,29?/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards VLA-4 (alpha4 beta-1) receptor in human Jurkat cells using [125I]VCAM-Ig as radioligand


Bioorg Med Chem Lett 13: 885-90 (2003)


BindingDB Entry DOI: 10.7270/Q2X34WVH
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50105408
PNG
((S)-2-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-pyrro...)
Show SMILES CNC(=O)c1ccccc1-c1ccc(C[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(O)=O)cc1
Show InChI InChI=1S/C28H27Cl2N3O6S/c1-31-26(34)23-6-3-2-5-22(23)18-10-8-17(9-11-18)13-24(28(36)37)32-27(35)25-7-4-12-33(25)40(38,39)21-15-19(29)14-20(30)16-21/h2-3,5-6,8-11,14-16,24-25H,4,7,12-13H2,1H3,(H,31,34)(H,32,35)(H,36,37)/t24-,25-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Antagonistic activity against VLA-4 integrin of human jurkat cells using [125I]VCAM-Ig as radioligand


Bioorg Med Chem Lett 11: 2709-13 (2001)


BindingDB Entry DOI: 10.7270/Q22Z14V4
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50124242
PNG
(2-{[3-((S)-Benzenesulfonyl)-tetrahydro-furan-3-car...)
Show SMILES COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)C2(CCOC2)S(=O)(=O)c2ccccc2)C(O)=O)cc1
Show InChI InChI=1S/C28H29NO8S/c1-35-23-9-6-10-24(36-2)25(23)20-13-11-19(12-14-20)17-22(26(30)31)29-27(32)28(15-16-37-18-28)38(33,34)21-7-4-3-5-8-21/h3-14,22H,15-18H2,1-2H3,(H,29,32)(H,30,31)/t22-,28?/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards VLA-4 (alpha4 beta-1) receptor in human Jurkat cells using [125I]VCAM-Ig as radioligand


Bioorg Med Chem Lett 13: 885-90 (2003)


BindingDB Entry DOI: 10.7270/Q2X34WVH
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50105390
PNG
((S)-2-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-pyrro...)
Show SMILES CS(=O)(=O)c1ccccc1-c1ccc(C[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(O)=O)cc1
Show InChI InChI=1S/C27H26Cl2N2O7S2/c1-39(35,36)25-7-3-2-5-22(25)18-10-8-17(9-11-18)13-23(27(33)34)30-26(32)24-6-4-12-31(24)40(37,38)21-15-19(28)14-20(29)16-21/h2-3,5,7-11,14-16,23-24H,4,6,12-13H2,1H3,(H,30,32)(H,33,34)/t23-,24-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Antagonistic activity against VLA-4 integrin of human jurkat cells using [125I]VCAM-Ig as radioligand


Bioorg Med Chem Lett 11: 2709-13 (2001)


BindingDB Entry DOI: 10.7270/Q22Z14V4
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor


(Homo sapiens (Human))
BDBM147275
PNG
(US8957093, 97)
Show SMILES CC[C@@H](NC(=O)c1ccc2n(Cc3ccc(cc3)-c3ccccc3C(O)=O)c(C)c(C)c2c1)c1ccccc1 |r|
Show InChI InChI=1/C34H32N2O3/c1-4-31(26-10-6-5-7-11-26)35-33(37)27-18-19-32-30(20-27)22(2)23(3)36(32)21-24-14-16-25(17-15-24)28-12-8-9-13-29(28)34(38)39/h5-20,31H,4,21H2,1-3H3,(H,35,37)(H,38,39)/t31-/s2
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The Scripps Research Institute

US Patent


Assay Description
The assay was performed according to manufacturer protocol. A mixture of nM GST-PPARG-LBD, 5 nM Tb-GST-antibody, 5 nM Fluormone Pan-PPAR Green, and s...


US Patent US8957093 (2015)


BindingDB Entry DOI: 10.7270/Q2X63KNR
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50116298
PNG
(2-[(1-Benzenesulfonyl-cyclopentanecarbonyl)-amino]...)
Show SMILES COc1cccc(OC)c1-c1ccc(CC(NC(=O)C2(CCCC2)S(=O)(=O)c2ccccc2)C(O)=O)cc1
Show InChI InChI=1S/C29H31NO7S/c1-36-24-11-8-12-25(37-2)26(24)21-15-13-20(14-16-21)19-23(27(31)32)30-28(33)29(17-6-7-18-29)38(34,35)22-9-4-3-5-10-22/h3-5,8-16,23H,6-7,17-19H2,1-2H3,(H,30,33)(H,31,32)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [125I]VCAM-Ig binding to human integrin alpha4-beta1 (VLA-4) of Jurkat cells


Bioorg Med Chem Lett 12: 2205-8 (2002)


BindingDB Entry DOI: 10.7270/Q2N29W8Z
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50124240
PNG
(2-{[1-((S)-Benzenesulfonyl)-cyclopentanecarbonyl]-...)
Show SMILES COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)C2(CCCC2)S(=O)(=O)c2ccccc2)C(O)=O)cc1
Show InChI InChI=1S/C29H31NO7S/c1-36-24-11-8-12-25(37-2)26(24)21-15-13-20(14-16-21)19-23(27(31)32)30-28(33)29(17-6-7-18-29)38(34,35)22-9-4-3-5-10-22/h3-5,8-16,23H,6-7,17-19H2,1-2H3,(H,30,33)(H,31,32)/t23-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards VLA-4 (alpha4 beta-1) receptor in human Jurkat cells using [125I]VCAM-Ig as radioligand


Bioorg Med Chem Lett 13: 885-90 (2003)


BindingDB Entry DOI: 10.7270/Q2X34WVH
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50105394
PNG
((S)-2-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-2-met...)
Show SMILES COc1cccnc1-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/C27H27Cl2N3O6S/c1-27(10-4-12-32(27)39(36,37)21-15-19(28)14-20(29)16-21)26(35)31-22(25(33)34)13-17-6-8-18(9-7-17)24-23(38-2)5-3-11-30-24/h3,5-9,11,14-16,22H,4,10,12-13H2,1-2H3,(H,31,35)(H,33,34)/t22-,27-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Antagonistic activity against VLA-4 integrin of human jurkat cells using [125I]VCAM-Ig as radioligand


Bioorg Med Chem Lett 11: 2709-13 (2001)


BindingDB Entry DOI: 10.7270/Q22Z14V4
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50105386
PNG
((S)-2-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-pyrro...)
Show SMILES CN(C)C(=O)c1ccccc1-c1ccc(C[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(O)=O)cc1
Show InChI InChI=1S/C29H29Cl2N3O6S/c1-33(2)28(36)24-7-4-3-6-23(24)19-11-9-18(10-12-19)14-25(29(37)38)32-27(35)26-8-5-13-34(26)41(39,40)22-16-20(30)15-21(31)17-22/h3-4,6-7,9-12,15-17,25-26H,5,8,13-14H2,1-2H3,(H,32,35)(H,37,38)/t25-,26-/m0/s1
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n/an/a 0.130n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Antagonistic activity against VLA-4 integrin of human jurkat cells using [125I]VCAM-Ig as radioligand


Bioorg Med Chem Lett 11: 2709-13 (2001)


BindingDB Entry DOI: 10.7270/Q22Z14V4
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50124228
PNG
(2-{[3-((S)-3-Bromo-benzenesulfonyl)-piperidine-3-c...)
Show SMILES COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)C2(CCCNC2)S(=O)(=O)c2cccc(Br)c2)C(O)=O)cc1
Show InChI InChI=1S/C29H31BrN2O7S/c1-38-24-8-4-9-25(39-2)26(24)20-12-10-19(11-13-20)16-23(27(33)34)32-28(35)29(14-5-15-31-18-29)40(36,37)22-7-3-6-21(30)17-22/h3-4,6-13,17,23,31H,5,14-16,18H2,1-2H3,(H,32,35)(H,33,34)/t23-,29?/m0/s1
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n/an/a 0.130n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards VLA-4 (alpha4 beta-1) receptor in human Jurkat cells using [125I]VCAM-Ig as radioligand


Bioorg Med Chem Lett 13: 885-90 (2003)


BindingDB Entry DOI: 10.7270/Q2X34WVH
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM16801
PNG
((2S)-2-[(2,6-dichlorophenyl)formamido]-3-[4-(2,6-d...)
Show SMILES COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(O)=O)cc1 |r|
Show InChI InChI=1S/C24H21Cl2NO5/c1-31-19-7-4-8-20(32-2)21(19)15-11-9-14(10-12-15)13-18(24(29)30)27-23(28)22-16(25)5-3-6-17(22)26/h3-12,18H,13H2,1-2H3,(H,27,28)(H,29,30)/t18-/m0/s1
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n/an/a 0.130n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Antagonistic activity against VLA-4 integrin of human jurkat cells using [125I]VCAM-Ig as radioligand


Bioorg Med Chem Lett 11: 2709-13 (2001)


BindingDB Entry DOI: 10.7270/Q22Z14V4
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50074661
PNG
((S)-1-{(S)-2-[(S)-3-Carboxy-2-((S)-4-methyl-2-{2-[...)
Show SMILES CC(C)C[C@H](NC(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(O)=O
Show InChI InChI=1S/C36H48N6O9/c1-20(2)17-26(38-29(43)18-23-12-14-24(15-13-23)37-36(51)40-25-10-7-6-9-22(25)5)32(46)39-27(19-30(44)45)33(47)41-31(21(3)4)34(48)42-16-8-11-28(42)35(49)50/h6-7,9-10,12-15,20-21,26-28,31H,8,11,16-19H2,1-5H3,(H,38,43)(H,39,46)(H,41,47)(H,44,45)(H,49,50)(H2,37,40,51)/t26-,27-,28-,31-/m0/s1
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n/an/a 0.130n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Antagonistic activity against VLA-4 integrin of human jurkat cells using [125I]VCAM-Ig as radioligand


Bioorg Med Chem Lett 11: 2709-13 (2001)


BindingDB Entry DOI: 10.7270/Q22Z14V4
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50124246
PNG
(3-(2',6'-Dimethoxy-biphenyl-4-yl)-2-{[3-((S)-3-met...)
Show SMILES COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)C2(CCCNC2)S(=O)(=O)c2cncn2C)C(O)=O)cc1
Show InChI InChI=1S/C27H32N4O7S/c1-31-17-29-15-23(31)39(35,36)27(12-5-13-28-16-27)26(34)30-20(25(32)33)14-18-8-10-19(11-9-18)24-21(37-2)6-4-7-22(24)38-3/h4,6-11,15,17,20,28H,5,12-14,16H2,1-3H3,(H,30,34)(H,32,33)/t20-,27?/m0/s1
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n/an/a 0.140n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards VLA-4 (alpha4 beta7) receptor in human RPMI-8866 B-cell line using [125I]MAdCAM-Ig as radioligand


Bioorg Med Chem Lett 13: 885-90 (2003)


BindingDB Entry DOI: 10.7270/Q2X34WVH
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50105402
PNG
((S)-3-(2'-Carbamoyl-biphenyl-4-yl)-2-{[(S)-1-(3,5-...)
Show SMILES C[C@]1(CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1)C(=O)N[C@@H](Cc1ccc(cc1)-c1ccccc1C(N)=O)C(O)=O
Show InChI InChI=1S/C28H27Cl2N3O6S/c1-28(11-4-12-33(28)40(38,39)21-15-19(29)14-20(30)16-21)27(37)32-24(26(35)36)13-17-7-9-18(10-8-17)22-5-2-3-6-23(22)25(31)34/h2-3,5-10,14-16,24H,4,11-13H2,1H3,(H2,31,34)(H,32,37)(H,35,36)/t24-,28-/m0/s1
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n/an/a 0.140n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Antagonistic activity against VLA-4 integrin of human jurkat cells using [125I]VCAM-Ig as radioligand


Bioorg Med Chem Lett 11: 2709-13 (2001)


BindingDB Entry DOI: 10.7270/Q22Z14V4
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50105392
PNG
((S)-3-[4-(3-Cyano-pyridin-2-yl)-phenyl]-2-{[(S)-1-...)
Show SMILES C[C@]1(CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1)C(=O)N[C@@H](Cc1ccc(cc1)-c1ncccc1C#N)C(O)=O
Show InChI InChI=1S/C27H24Cl2N4O5S/c1-27(9-3-11-33(27)39(37,38)22-14-20(28)13-21(29)15-22)26(36)32-23(25(34)35)12-17-5-7-18(8-6-17)24-19(16-30)4-2-10-31-24/h2,4-8,10,13-15,23H,3,9,11-12H2,1H3,(H,32,36)(H,34,35)/t23-,27-/m0/s1
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n/an/a 0.140n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Antagonistic activity against VLA-4 integrin of human jurkat cells using [125I]VCAM-Ig as radioligand


Bioorg Med Chem Lett 11: 2709-13 (2001)


BindingDB Entry DOI: 10.7270/Q22Z14V4
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50124256
PNG
(2-{[3-((S)-2-Bromo-benzenesulfonyl)-piperidine-3-c...)
Show SMILES COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)C2(CCCNC2)S(=O)(=O)c2ccccc2Br)C(O)=O)cc1
Show InChI InChI=1S/C29H31BrN2O7S/c1-38-23-8-5-9-24(39-2)26(23)20-13-11-19(12-14-20)17-22(27(33)34)32-28(35)29(15-6-16-31-18-29)40(36,37)25-10-4-3-7-21(25)30/h3-5,7-14,22,31H,6,15-18H2,1-2H3,(H,32,35)(H,33,34)/t22-,29?/m0/s1
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n/an/a 0.150n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards VLA-4 (alpha4 beta-1) receptor in human Jurkat cells using [125I]VCAM-Ig as radioligand


Bioorg Med Chem Lett 13: 885-90 (2003)


BindingDB Entry DOI: 10.7270/Q2X34WVH
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50105391
PNG
(4'-((S)-2-Carboxy-2-{[(S)-1-(3,5-dichloro-benzenes...)
Show SMILES COC(=O)c1ccccc1-c1ccc(C[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(O)=O)cc1
Show InChI InChI=1S/C28H26Cl2N2O7S/c1-39-28(36)23-6-3-2-5-22(23)18-10-8-17(9-11-18)13-24(27(34)35)31-26(33)25-7-4-12-32(25)40(37,38)21-15-19(29)14-20(30)16-21/h2-3,5-6,8-11,14-16,24-25H,4,7,12-13H2,1H3,(H,31,33)(H,34,35)/t24-,25-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Antagonistic activity against VLA-4 integrin of human jurkat cells using [125I]VCAM-Ig as radioligand


Bioorg Med Chem Lett 11: 2709-13 (2001)


BindingDB Entry DOI: 10.7270/Q22Z14V4
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50105387
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(cc1)-c1ccccn1)C(O)=O
Show InChI InChI=1S/C26H25Cl2N3O5S/c1-26(10-4-12-31(26)37(35,36)21-15-19(27)14-20(28)16-21)25(34)30-23(24(32)33)13-17-6-8-18(9-7-17)22-5-2-3-11-29-22/h2-3,5-9,11,14-16,23H,4,10,12-13H2,1H3,(H,30,34)(H,32,33)/t23-,26-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [125I]VCAM-Ig binding to alpha4-beta7 integrin of human RPMI-8866 cells


Bioorg Med Chem Lett 11: 2709-13 (2001)


BindingDB Entry DOI: 10.7270/Q22Z14V4
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50124273
PNG
(2-{[4-((S)-Benzenesulfonyl)-tetrahydro-pyran-4-car...)
Show SMILES COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)C2(CCOCC2)S(=O)(=O)c2ccccc2)C(O)=O)cc1
Show InChI InChI=1S/C29H31NO8S/c1-36-24-9-6-10-25(37-2)26(24)21-13-11-20(12-14-21)19-23(27(31)32)30-28(33)29(15-17-38-18-16-29)39(34,35)22-7-4-3-5-8-22/h3-14,23H,15-19H2,1-2H3,(H,30,33)(H,31,32)/t23-/m0/s1
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n/an/a 0.160n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards VLA-4 (alpha4 beta-1) receptor in human Jurkat cells using [125I]VCAM-Ig as radioligand


Bioorg Med Chem Lett 13: 885-90 (2003)


BindingDB Entry DOI: 10.7270/Q2X34WVH
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50105366
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(cc1)-c1ccccc1S(C)(=O)=O)C(O)=O
Show InChI InChI=1S/C28H28Cl2N2O7S2/c1-28(12-5-13-32(28)41(38,39)22-16-20(29)15-21(30)17-22)27(35)31-24(26(33)34)14-18-8-10-19(11-9-18)23-6-3-4-7-25(23)40(2,36)37/h3-4,6-11,15-17,24H,5,12-14H2,1-2H3,(H,31,35)(H,33,34)/t24-,28-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Antagonistic activity against VLA-4 integrin of human jurkat cells using [125I]VCAM-Ig as radioligand


Bioorg Med Chem Lett 11: 2709-13 (2001)


BindingDB Entry DOI: 10.7270/Q22Z14V4
More data for this
Ligand-Target Pair
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