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45 similar compounds to monomer 50116882

Compile data set for download or QSAR
Wt: 591.5
BDBM50105378
Wt: 487.3
BDBM50109895
Wt: 515.4
BDBM50109899
Wt: 527.4
BDBM50109903
Wt: 543.4
BDBM50109910
Wt: 471.3
BDBM50109913
Wt: 555.3
BDBM50109915
Wt: 471.3
BDBM50109916
Wt: 704.6
BDBM50128326
Wt: 471.9
BDBM50116878
Wt: 249.2
BDBM50116888
Wt: 375.4
BDBM50116889
Wt: 400.4
BDBM50116902
Wt: 316.3
BDBM50116905
Wt: 475.0
BDBM50116907
Displayed 1 to 15 (of 45 total )  |  Next  |  Last  >>

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 31 hits for monomerid = 50105378,50109895,50109899,50109903,50109910,50109913,50109915,50109916,50128326,50116878,50116888,50116889,50116902,50116905,50116907   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Transmembrane domain-containing protein TMIGD3


(Homo sapiens (Human))
BDBM50116878
PNG
(CHEMBL3612940)
Show SMILES CCNc1cc(nc2n(cnc12)[C@@H]1[C@H]2C[C@]2([C@@H](O)[C@H]1O)C(=O)NC)C#Cc1ccc(Cl)s1
Show InChI InChI=1S/C22H22ClN5O3S/c1-3-25-14-8-11(4-5-12-6-7-15(23)32-12)27-20-16(14)26-10-28(20)17-13-9-22(13,21(31)24-2)19(30)18(17)29/h6-8,10,13,17-19,29-30H,3,9H2,1-2H3,(H,24,31)(H,25,27)/t13-,17-,18+,19+,22+/m1/s1
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1.70n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyluronamide from human A3AR expressed in CHO cells


J Med Chem 60: 3109-3123 (2017)

More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50116878
PNG
(CHEMBL3612940)
Show SMILES CCNc1cc(nc2n(cnc12)[C@@H]1[C@H]2C[C@]2([C@@H](O)[C@H]1O)C(=O)NC)C#Cc1ccc(Cl)s1
Show InChI InChI=1S/C22H22ClN5O3S/c1-3-25-14-8-11(4-5-12-6-7-15(23)32-12)27-20-16(14)26-10-28(20)17-13-9-22(13,21(31)24-2)19(30)18(17)29/h6-8,10,13,17-19,29-30H,3,9H2,1-2H3,(H,24,31)(H,25,27)/t13-,17-,18+,19+,22+/m1/s1
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1.70n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyluronamide from human adenosine A3 receptor expressed in CHO cell membranes


ACS Med Chem Lett 6: 804-8 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00150
BindingDB Entry DOI: 10.7270/Q23R0VPF
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50116907
PNG
(CHEMBL3613097)
Show SMILES Cc1ccc(Cn2cc(cc2-c2ccc(Cl)c(C)c2)C(=O)N[C@@H]2C(C)(C)C3CC[C@@]2(C)C3)cc1
Show InChI InChI=1S/C30H35ClN2O/c1-19-6-8-21(9-7-19)17-33-18-23(15-26(33)22-10-11-25(31)20(2)14-22)27(34)32-28-29(3,4)24-12-13-30(28,5)16-24/h6-11,14-15,18,24,28H,12-13,16-17H2,1-5H3,(H,32,34)/t24?,28-,30+/m1/s1
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5.70n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Sassari

Curated by ChEMBL


Assay Description
Displacement of [3H]-CP55940 from human CB2 receptor transfected in HEK293EBNA cell membranes after 90 mins by liquid scintillation counting analysis


Eur J Med Chem 101: 651-67 (2015)


Article DOI: 10.1016/j.ejmech.2015.06.057
BindingDB Entry DOI: 10.7270/Q2KP83ZM
More data for this
Ligand-Target Pair
Adenosine A3 receptor


(Mus musculus)
BDBM50116878
PNG
(CHEMBL3612940)
Show SMILES CCNc1cc(nc2n(cnc12)[C@@H]1[C@H]2C[C@]2([C@@H](O)[C@H]1O)C(=O)NC)C#Cc1ccc(Cl)s1
Show InChI InChI=1S/C22H22ClN5O3S/c1-3-25-14-8-11(4-5-12-6-7-15(23)32-12)27-20-16(14)26-10-28(20)17-13-9-22(13,21(31)24-2)19(30)18(17)29/h6-8,10,13,17-19,29-30H,3,9H2,1-2H3,(H,24,31)(H,25,27)/t13-,17-,18+,19+,22+/m1/s1
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16n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Binding affinity to mouse adenosine A3 receptor expressed in HEK293 cell membranes


ACS Med Chem Lett 6: 804-8 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00150
BindingDB Entry DOI: 10.7270/Q23R0VPF
More data for this
Ligand-Target Pair
Adenosine A3 receptor


(Mus musculus)
BDBM50116878
PNG
(CHEMBL3612940)
Show SMILES CCNc1cc(nc2n(cnc12)[C@@H]1[C@H]2C[C@]2([C@@H](O)[C@H]1O)C(=O)NC)C#Cc1ccc(Cl)s1
Show InChI InChI=1S/C22H22ClN5O3S/c1-3-25-14-8-11(4-5-12-6-7-15(23)32-12)27-20-16(14)26-10-28(20)17-13-9-22(13,21(31)24-2)19(30)18(17)29/h6-8,10,13,17-19,29-30H,3,9H2,1-2H3,(H,24,31)(H,25,27)/t13-,17-,18+,19+,22+/m1/s1
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16n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Concentration required to inhibit binding of ICAM-1 to LFA-1 (Leukocyte function-associated antigen-1), evaluated ELISA


J Med Chem 60: 3109-3123 (2017)

More data for this
Ligand-Target Pair
Adenosine receptor A3


(Canis lupus familiaris)
BDBM50116878
PNG
(CHEMBL3612940)
Show SMILES CCNc1cc(nc2n(cnc12)[C@@H]1[C@H]2C[C@]2([C@@H](O)[C@H]1O)C(=O)NC)C#Cc1ccc(Cl)s1
Show InChI InChI=1S/C22H22ClN5O3S/c1-3-25-14-8-11(4-5-12-6-7-15(23)32-12)27-20-16(14)26-10-28(20)17-13-9-22(13,21(31)24-2)19(30)18(17)29/h6-8,10,13,17-19,29-30H,3,9H2,1-2H3,(H,24,31)(H,25,27)/t13-,17-,18+,19+,22+/m1/s1
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49n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Binding affinity to canine adenosine A3 receptor expressed in HEK293 cell membranes


ACS Med Chem Lett 6: 804-8 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00150
BindingDB Entry DOI: 10.7270/Q23R0VPF
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50116907
PNG
(CHEMBL3613097)
Show SMILES Cc1ccc(Cn2cc(cc2-c2ccc(Cl)c(C)c2)C(=O)N[C@@H]2C(C)(C)C3CC[C@@]2(C)C3)cc1
Show InChI InChI=1S/C30H35ClN2O/c1-19-6-8-21(9-7-19)17-33-18-23(15-26(33)22-10-11-25(31)20(2)14-22)27(34)32-28-29(3,4)24-12-13-30(28,5)16-24/h6-11,14-15,18,24,28H,12-13,16-17H2,1-5H3,(H,32,34)/t24?,28-,30+/m1/s1
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1.47E+3n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Sassari

Curated by ChEMBL


Assay Description
Displacement of [3H]-CP55940 from human CB1 receptor transfected in HEK293EBNA cell membranes after 90 mins by liquid scintillation counting analysis


Eur J Med Chem 101: 651-67 (2015)


Article DOI: 10.1016/j.ejmech.2015.06.057
BindingDB Entry DOI: 10.7270/Q2KP83ZM
More data for this
Ligand-Target Pair
Serotonin receptor (2b and 2c)


(Homo sapiens (Human))
BDBM50116878
PNG
(CHEMBL3612940)
Show SMILES CCNc1cc(nc2n(cnc12)[C@@H]1[C@H]2C[C@]2([C@@H](O)[C@H]1O)C(=O)NC)C#Cc1ccc(Cl)s1
Show InChI InChI=1S/C22H22ClN5O3S/c1-3-25-14-8-11(4-5-12-6-7-15(23)32-12)27-20-16(14)26-10-28(20)17-13-9-22(13,21(31)24-2)19(30)18(17)29/h6-8,10,13,17-19,29-30H,3,9H2,1-2H3,(H,24,31)(H,25,27)/t13-,17-,18+,19+,22+/m1/s1
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2.50E+3n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Binding affinity to 5HT2B receptor (unknown origin)


ACS Med Chem Lett 6: 804-8 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00150
BindingDB Entry DOI: 10.7270/Q23R0VPF
More data for this
Ligand-Target Pair
Monoamine transporter


(Homo sapiens (Human))
BDBM50116878
PNG
(CHEMBL3612940)
Show SMILES CCNc1cc(nc2n(cnc12)[C@@H]1[C@H]2C[C@]2([C@@H](O)[C@H]1O)C(=O)NC)C#Cc1ccc(Cl)s1
Show InChI InChI=1S/C22H22ClN5O3S/c1-3-25-14-8-11(4-5-12-6-7-15(23)32-12)27-20-16(14)26-10-28(20)17-13-9-22(13,21(31)24-2)19(30)18(17)29/h6-8,10,13,17-19,29-30H,3,9H2,1-2H3,(H,24,31)(H,25,27)/t13-,17-,18+,19+,22+/m1/s1
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<1.00E+4n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Inhibitory activity against Escherichia coli Methionyl-tRNA synthetase was determined


J Med Chem 60: 3109-3123 (2017)

More data for this
Ligand-Target Pair
Monoamine transporter


(Homo sapiens (Human))
BDBM50116878
PNG
(CHEMBL3612940)
Show SMILES CCNc1cc(nc2n(cnc12)[C@@H]1[C@H]2C[C@]2([C@@H](O)[C@H]1O)C(=O)NC)C#Cc1ccc(Cl)s1
Show InChI InChI=1S/C22H22ClN5O3S/c1-3-25-14-8-11(4-5-12-6-7-15(23)32-12)27-20-16(14)26-10-28(20)17-13-9-22(13,21(31)24-2)19(30)18(17)29/h6-8,10,13,17-19,29-30H,3,9H2,1-2H3,(H,24,31)(H,25,27)/t13-,17-,18+,19+,22+/m1/s1
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<1.00E+4n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [3H]-CGS- 21680 from Adenosine A2A receptor in rat brain membrane


J Med Chem 60: 3109-3123 (2017)

More data for this
Ligand-Target Pair
Arachidonate 5-lipoxygenase


(Homo sapiens (Human))
BDBM50116889
PNG
(CHEMBL3613039)
Show SMILES CC(=O)Oc1c(C)c(C)c2OC(C)(CCc2c1C)C(=O)OCCCN=[N+]=[N-]
Show InChI InChI=1S/C19H25N3O5/c1-11-12(2)17-15(13(3)16(11)26-14(4)23)7-8-19(5,27-17)18(24)25-10-6-9-21-22-20/h6-10H2,1-5H3
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n/an/a>1.00E+4n/an/an/an/an/an/a



University of Ferrara

Curated by ChEMBL


Assay Description
Inhibition of 5-LOX in human neutrophils assessed as reduction in LTB4 and 5-H(P)ETE) formation pre-incubated for 15 mins before A23187 and arachidon...


Eur J Med Chem 101: 573-83 (2015)


Article DOI: 10.1016/j.ejmech.2015.07.011
BindingDB Entry DOI: 10.7270/Q2V69MDP
More data for this
Ligand-Target Pair
Arachidonate 5-lipoxygenase


(Homo sapiens (Human))
BDBM50116905
PNG
(CHEMBL3613023)
Show SMILES CC(=O)Oc1ccc(\C=C\C(=O)OCCC#C)cc1OC(C)=O
Show InChI InChI=1S/C17H16O6/c1-4-5-10-21-17(20)9-7-14-6-8-15(22-12(2)18)16(11-14)23-13(3)19/h1,6-9,11H,5,10H2,2-3H3/b9-7+
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n/an/a>1.00E+4n/an/an/an/an/an/a



University of Ferrara

Curated by ChEMBL


Assay Description
Inhibition of 5-LOX in human neutrophils assessed as reduction in LTB4 and 5-H(P)ETE) formation pre-incubated for 15 mins before A23187 and arachidon...


Eur J Med Chem 101: 573-83 (2015)


Article DOI: 10.1016/j.ejmech.2015.07.011
BindingDB Entry DOI: 10.7270/Q2V69MDP
More data for this
Ligand-Target Pair
Arachidonate 5-lipoxygenase


(Homo sapiens (Human))
BDBM50116902
PNG
(CHEMBL3613026)
Show SMILES CC(=O)Oc1ccc(\C=C\C(=O)OCCCCCCCCC#C)cc1OC(C)=O
Show InChI InChI=1S/C23H28O6/c1-4-5-6-7-8-9-10-11-16-27-23(26)15-13-20-12-14-21(28-18(2)24)22(17-20)29-19(3)25/h1,12-15,17H,5-11,16H2,2-3H3/b15-13+
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n/an/a 180n/an/an/an/an/an/a



University of Ferrara

Curated by ChEMBL


Assay Description
Inhibition of human 5-LOX expressed in Escherichia coli Bl21 (DE3) assessed as reduction in LTB4 and 5-H(P)ETE) formation pre-incubated for 10 mins b...


Eur J Med Chem 101: 573-83 (2015)


Article DOI: 10.1016/j.ejmech.2015.07.011
BindingDB Entry DOI: 10.7270/Q2V69MDP
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50116907
PNG
(CHEMBL3613097)
Show SMILES Cc1ccc(Cn2cc(cc2-c2ccc(Cl)c(C)c2)C(=O)N[C@@H]2C(C)(C)C3CC[C@@]2(C)C3)cc1
Show InChI InChI=1S/C30H35ClN2O/c1-19-6-8-21(9-7-19)17-33-18-23(15-26(33)22-10-11-25(31)20(2)14-22)27(34)32-28-29(3,4)24-12-13-30(28,5)16-24/h6-11,14-15,18,24,28H,12-13,16-17H2,1-5H3,(H,32,34)/t24?,28-,30+/m1/s1
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n/an/a 171n/an/an/an/an/an/a



Universit£ degli Studi di Sassari

Curated by ChEMBL


Assay Description
Antagonist/inverse agonist activity at human CB2 receptor transfected in Chem4 cell membranes after 30 mins by [35S]-GTPgammaS binding assay


Eur J Med Chem 101: 651-67 (2015)


Article DOI: 10.1016/j.ejmech.2015.06.057
BindingDB Entry DOI: 10.7270/Q2KP83ZM
More data for this
Ligand-Target Pair
Arachidonate 5-lipoxygenase


(Homo sapiens (Human))
BDBM50116889
PNG
(CHEMBL3613039)
Show SMILES CC(=O)Oc1c(C)c(C)c2OC(C)(CCc2c1C)C(=O)OCCCN=[N+]=[N-]
Show InChI InChI=1S/C19H25N3O5/c1-11-12(2)17-15(13(3)16(11)26-14(4)23)7-8-19(5,27-17)18(24)25-10-6-9-21-22-20/h6-10H2,1-5H3
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n/an/a 2.60E+3n/an/an/an/an/an/a



University of Ferrara

Curated by ChEMBL


Assay Description
Inhibition of human 5-LOX expressed in Escherichia coli Bl21 (DE3) assessed as reduction in LTB4 and 5-H(P)ETE) formation pre-incubated for 10 mins b...


Eur J Med Chem 101: 573-83 (2015)


Article DOI: 10.1016/j.ejmech.2015.07.011
BindingDB Entry DOI: 10.7270/Q2V69MDP
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50109916
PNG
((S)-3-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-pyrro...)
Show SMILES OC(=O)C[C@H](NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1)c1ccccc1
Show InChI InChI=1S/C20H20Cl2N2O5S/c21-14-9-15(22)11-16(10-14)30(28,29)24-8-4-7-18(24)20(27)23-17(12-19(25)26)13-5-2-1-3-6-13/h1-3,5-6,9-11,17-18H,4,7-8,12H2,(H,23,27)(H,25,26)/t17-,18-/m0/s1
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n/an/a 544n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against alpha-4 beta-1 receptor (VLA-4) in human RPMI-8866 cells using [125I]-VCAM-Ig ligand


Bioorg Med Chem Lett 12: 611-4 (2002)


Article DOI: 10.1016/s0960-894x(01)00818-6
BindingDB Entry DOI: 10.7270/Q29P30Z0
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50109903
PNG
((R)-3-(4-Cyclopropoxy-phenyl)-3-{[(S)-1-(3,5-dichl...)
Show SMILES OC(=O)C[C@@H](NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1)c1ccc(OC2CC2)cc1
Show InChI InChI=1S/C23H24Cl2N2O6S/c24-15-10-16(25)12-19(11-15)34(31,32)27-9-1-2-21(27)23(30)26-20(13-22(28)29)14-3-5-17(6-4-14)33-18-7-8-18/h3-6,10-12,18,20-21H,1-2,7-9,13H2,(H,26,30)(H,28,29)/t20-,21+/m1/s1
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n/an/a 0.850n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against alpha-4 beta-1 receptor (VLA-4) in human RPMI-8866 cells using [125I]-VCAM-Ig ligand


Bioorg Med Chem Lett 12: 611-4 (2002)


Article DOI: 10.1016/s0960-894x(01)00818-6
BindingDB Entry DOI: 10.7270/Q29P30Z0
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50109910
PNG
((R)-3-(4-tert-Butoxy-phenyl)-3-{[(S)-1-(3,5-dichlo...)
Show SMILES CC(C)(C)Oc1ccc(cc1)[C@@H](CC(O)=O)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1
Show InChI InChI=1S/C24H28Cl2N2O6S/c1-24(2,3)34-18-8-6-15(7-9-18)20(14-22(29)30)27-23(31)21-5-4-10-28(21)35(32,33)19-12-16(25)11-17(26)13-19/h6-9,11-13,20-21H,4-5,10,14H2,1-3H3,(H,27,31)(H,29,30)/t20-,21+/m1/s1
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n/an/a 0.530n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against alpha-4 beta-1 receptor (VLA-4) in human RPMI-8866 cells using [125I]-VCAM-Ig ligand


Bioorg Med Chem Lett 12: 611-4 (2002)


Article DOI: 10.1016/s0960-894x(01)00818-6
BindingDB Entry DOI: 10.7270/Q29P30Z0
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50109915
PNG
((R)-3-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-pyrro...)
Show SMILES OC(=O)C[C@@H](NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1)c1ccc(OC(F)(F)F)cc1
Show InChI InChI=1S/C21H19Cl2F3N2O6S/c22-13-8-14(23)10-16(9-13)35(32,33)28-7-1-2-18(28)20(31)27-17(11-19(29)30)12-3-5-15(6-4-12)34-21(24,25)26/h3-6,8-10,17-18H,1-2,7,11H2,(H,27,31)(H,29,30)/t17-,18+/m1/s1
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n/an/a 2.60n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against alpha-4 beta-1 receptor (VLA-4) in human RPMI-8866 cells using [125I]-VCAM-Ig ligand


Bioorg Med Chem Lett 12: 611-4 (2002)


Article DOI: 10.1016/s0960-894x(01)00818-6
BindingDB Entry DOI: 10.7270/Q29P30Z0
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50109895
PNG
((R)-3-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-pyrro...)
Show SMILES OC(=O)C[C@@H](NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1)c1ccc(O)cc1
Show InChI InChI=1S/C20H20Cl2N2O6S/c21-13-8-14(22)10-16(9-13)31(29,30)24-7-1-2-18(24)20(28)23-17(11-19(26)27)12-3-5-15(25)6-4-12/h3-6,8-10,17-18,25H,1-2,7,11H2,(H,23,28)(H,26,27)/t17-,18+/m1/s1
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n/an/a 0.740n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against alpha-4 beta-1 receptor (VLA-4) in human RPMI-8866 cells using [125I]-VCAM-Ig ligand


Bioorg Med Chem Lett 12: 611-4 (2002)


Article DOI: 10.1016/s0960-894x(01)00818-6
BindingDB Entry DOI: 10.7270/Q29P30Z0
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50109899
PNG
((R)-3-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-pyrro...)
Show SMILES CCOc1ccc(cc1)[C@@H](CC(O)=O)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1
Show InChI InChI=1S/C22H24Cl2N2O6S/c1-2-32-17-7-5-14(6-8-17)19(13-21(27)28)25-22(29)20-4-3-9-26(20)33(30,31)18-11-15(23)10-16(24)12-18/h5-8,10-12,19-20H,2-4,9,13H2,1H3,(H,25,29)(H,27,28)/t19-,20+/m1/s1
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n/an/a 0.270n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against alpha-4 beta-1 receptor (VLA-4) in human RPMI-8866 cells using [125I]-VCAM-Ig ligand


Bioorg Med Chem Lett 12: 611-4 (2002)


Article DOI: 10.1016/s0960-894x(01)00818-6
BindingDB Entry DOI: 10.7270/Q29P30Z0
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50109913
PNG
((R)-3-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-pyrro...)
Show SMILES OC(=O)C[C@@H](NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1)c1ccccc1
Show InChI InChI=1S/C20H20Cl2N2O5S/c21-14-9-15(22)11-16(10-14)30(28,29)24-8-4-7-18(24)20(27)23-17(12-19(25)26)13-5-2-1-3-6-13/h1-3,5-6,9-11,17-18H,4,7-8,12H2,(H,23,27)(H,25,26)/t17-,18+/m1/s1
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n/an/a 2.60n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against alpha-4 beta-1 receptor (VLA-4) in human RPMI-8866 cells using [125I]-VCAM-Ig ligand


Bioorg Med Chem Lett 12: 611-4 (2002)


Article DOI: 10.1016/s0960-894x(01)00818-6
BindingDB Entry DOI: 10.7270/Q29P30Z0
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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n/an/a 0.0900n/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)


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


(Homo sapiens (Human))
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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n/an/a 0.0900n/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)


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


(Homo sapiens (Human))
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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n/an/a 0.100n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


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


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


Article DOI: 10.1016/s0960-894x(03)00308-1
BindingDB Entry DOI: 10.7270/Q2JW8G62
More data for this
Ligand-Target Pair
Integrin α4β7


(Homo sapiens (Human))
BDBM50105378
PNG
((S)-2-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-2-met...)
Show SMILES COc1ccccc1-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/C28H28Cl2N2O6S/c1-28(12-5-13-32(28)39(36,37)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)38-2/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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n/an/a 242n/an/an/an/an/an/a



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)


Article DOI: 10.1016/s0960-894x(01)00544-3
BindingDB Entry DOI: 10.7270/Q22Z14V4
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50105378
PNG
((S)-2-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-2-met...)
Show SMILES COc1ccccc1-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/C28H28Cl2N2O6S/c1-28(12-5-13-32(28)39(36,37)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)38-2/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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n/an/a 0.520n/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)


Article DOI: 10.1016/s0960-894x(01)00544-3
BindingDB Entry DOI: 10.7270/Q22Z14V4
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50116878
PNG
(CHEMBL3612940)
Show SMILES CCNc1cc(nc2n(cnc12)[C@@H]1[C@H]2C[C@]2([C@@H](O)[C@H]1O)C(=O)NC)C#Cc1ccc(Cl)s1
Show InChI InChI=1S/C22H22ClN5O3S/c1-3-25-14-8-11(4-5-12-6-7-15(23)32-12)27-20-16(14)26-10-28(20)17-13-9-22(13,21(31)24-2)19(30)18(17)29/h6-8,10,13,17-19,29-30H,3,9H2,1-2H3,(H,24,31)(H,25,27)/t13-,17-,18+,19+,22+/m1/s1
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n/an/an/an/a 1.5n/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Agonist activity at human adenosine A3 receptor expressed in CHO cells assessed as inhibition of cAMP production


ACS Med Chem Lett 6: 804-8 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00150
BindingDB Entry DOI: 10.7270/Q23R0VPF
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (Cyclooxygenase-2)


(Ovis aries (Sheep))
BDBM50116888
PNG
(CHEMBL3612976)
Show SMILES CC1=CC(NC(=S)N1)c1ccccc1[N+]([O-])=O
Show InChI InChI=1S/C11H11N3O2S/c1-7-6-9(13-11(17)12-7)8-4-2-3-5-10(8)14(15)16/h2-6,9H,1H3,(H2,12,13,17)
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n/an/a 5.00E+4n/an/an/an/an/an/a



University of Graz

Curated by ChEMBL


Assay Description
Inhibition of sheep placental cotyledons COX-2 using arachidonic acid as substrate preincubated for 5 mins followed by substrate addition after 20 mi...


Eur J Med Chem 101: 552-9 (2015)


Article DOI: 10.1016/j.ejmech.2015.07.003
BindingDB Entry DOI: 10.7270/Q20003XZ
More data for this
Ligand-Target Pair
Arachidonate 5-lipoxygenase


(Homo sapiens (Human))
BDBM50116902
PNG
(CHEMBL3613026)
Show SMILES CC(=O)Oc1ccc(\C=C\C(=O)OCCCCCCCCC#C)cc1OC(C)=O
Show InChI InChI=1S/C23H28O6/c1-4-5-6-7-8-9-10-11-16-27-23(26)15-13-20-12-14-21(28-18(2)24)22(17-20)29-19(3)25/h1,12-15,17H,5-11,16H2,2-3H3/b15-13+
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n/an/a>1.00E+4n/an/an/an/an/an/a



University of Ferrara

Curated by ChEMBL


Assay Description
Inhibition of 5-LOX in human neutrophils assessed as reduction in LTB4 and 5-H(P)ETE) formation pre-incubated for 15 mins before A23187 and arachidon...


Eur J Med Chem 101: 573-83 (2015)


Article DOI: 10.1016/j.ejmech.2015.07.011
BindingDB Entry DOI: 10.7270/Q2V69MDP
More data for this
Ligand-Target Pair
Arachidonate 5-lipoxygenase


(Homo sapiens (Human))
BDBM50116905
PNG
(CHEMBL3613023)
Show SMILES CC(=O)Oc1ccc(\C=C\C(=O)OCCC#C)cc1OC(C)=O
Show InChI InChI=1S/C17H16O6/c1-4-5-10-21-17(20)9-7-14-6-8-15(22-12(2)18)16(11-14)23-13(3)19/h1,6-9,11H,5,10H2,2-3H3/b9-7+
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n/an/a 1.80E+3n/an/an/an/an/an/a



University of Ferrara

Curated by ChEMBL


Assay Description
Inhibition of human 5-LOX expressed in Escherichia coli Bl21 (DE3) assessed as reduction in LTB4 and 5-H(P)ETE) formation pre-incubated for 10 mins b...


Eur J Med Chem 101: 573-83 (2015)


Article DOI: 10.1016/j.ejmech.2015.07.011
BindingDB Entry DOI: 10.7270/Q2V69MDP
More data for this
Ligand-Target Pair