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Compile Data Set for Download or QSAR

Found 152 hits with Last Name = 'tosco' and Initial = 'p'   
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
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM10880
PNG
(AZA | AZA2 | AZM acetazolamide | Acerazolamide, AA...)
Show SMILES CC(=O)Nc1nnc(s1)S(N)(=O)=O
Show InChI InChI=1S/C4H6N4O3S2/c1-2(9)6-3-7-8-4(12-3)13(5,10)11/h1H3,(H2,5,10,11)(H,6,7,9)
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5.70n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human CA12 by stopped-flow assay


Bioorg Med Chem Lett 23: 715-9 (2013)


Article DOI: 10.1016/j.bmcl.2012.11.102
BindingDB Entry DOI: 10.7270/Q2RV0Q16
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM10880
PNG
(AZA | AZA2 | AZM acetazolamide | Acerazolamide, AA...)
Show SMILES CC(=O)Nc1nnc(s1)S(N)(=O)=O
Show InChI InChI=1S/C4H6N4O3S2/c1-2(9)6-3-7-8-4(12-3)13(5,10)11/h1H3,(H2,5,10,11)(H,6,7,9)
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12n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human CA2 by stopped-flow assay


Bioorg Med Chem Lett 23: 715-9 (2013)


Article DOI: 10.1016/j.bmcl.2012.11.102
BindingDB Entry DOI: 10.7270/Q2RV0Q16
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50426821
PNG
(4-(2-Guanidinoethyl)Benzenesulfonamide Hydrochlori...)
Show SMILES [#7]\[#6](-[#7])=[#7]/[#6]-[#6]-c1ccc(cc1)S([#7])(=O)=O
Show InChI InChI=1S/C9H14N4O2S/c10-9(11)13-6-5-7-1-3-8(4-2-7)16(12,14)15/h1-4H,5-6H2,(H4,10,11,13)(H2,12,14,15)
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14n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human CA12 by stopped-flow assay


Bioorg Med Chem Lett 23: 715-9 (2013)


Article DOI: 10.1016/j.bmcl.2012.11.102
BindingDB Entry DOI: 10.7270/Q2RV0Q16
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM10880
PNG
(AZA | AZA2 | AZM acetazolamide | Acerazolamide, AA...)
Show SMILES CC(=O)Nc1nnc(s1)S(N)(=O)=O
Show InChI InChI=1S/C4H6N4O3S2/c1-2(9)6-3-7-8-4(12-3)13(5,10)11/h1H3,(H2,5,10,11)(H,6,7,9)
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25n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human CA9 by stopped-flow assay


Bioorg Med Chem Lett 23: 715-9 (2013)


Article DOI: 10.1016/j.bmcl.2012.11.102
BindingDB Entry DOI: 10.7270/Q2RV0Q16
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50426821
PNG
(4-(2-Guanidinoethyl)Benzenesulfonamide Hydrochlori...)
Show SMILES [#7]\[#6](-[#7])=[#7]/[#6]-[#6]-c1ccc(cc1)S([#7])(=O)=O
Show InChI InChI=1S/C9H14N4O2S/c10-9(11)13-6-5-7-1-3-8(4-2-7)16(12,14)15/h1-4H,5-6H2,(H4,10,11,13)(H2,12,14,15)
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34n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human CA9 by stopped-flow assay


Bioorg Med Chem Lett 23: 715-9 (2013)


Article DOI: 10.1016/j.bmcl.2012.11.102
BindingDB Entry DOI: 10.7270/Q2RV0Q16
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50426821
PNG
(4-(2-Guanidinoethyl)Benzenesulfonamide Hydrochlori...)
Show SMILES [#7]\[#6](-[#7])=[#7]/[#6]-[#6]-c1ccc(cc1)S([#7])(=O)=O
Show InChI InChI=1S/C9H14N4O2S/c10-9(11)13-6-5-7-1-3-8(4-2-7)16(12,14)15/h1-4H,5-6H2,(H4,10,11,13)(H2,12,14,15)
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89n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human CA2 by stopped-flow assay


Bioorg Med Chem Lett 23: 715-9 (2013)


Article DOI: 10.1016/j.bmcl.2012.11.102
BindingDB Entry DOI: 10.7270/Q2RV0Q16
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50426821
PNG
(4-(2-Guanidinoethyl)Benzenesulfonamide Hydrochlori...)
Show SMILES [#7]\[#6](-[#7])=[#7]/[#6]-[#6]-c1ccc(cc1)S([#7])(=O)=O
Show InChI InChI=1S/C9H14N4O2S/c10-9(11)13-6-5-7-1-3-8(4-2-7)16(12,14)15/h1-4H,5-6H2,(H4,10,11,13)(H2,12,14,15)
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240n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human CA1 by stopped-flow assay


Bioorg Med Chem Lett 23: 715-9 (2013)


Article DOI: 10.1016/j.bmcl.2012.11.102
BindingDB Entry DOI: 10.7270/Q2RV0Q16
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM10880
PNG
(AZA | AZA2 | AZM acetazolamide | Acerazolamide, AA...)
Show SMILES CC(=O)Nc1nnc(s1)S(N)(=O)=O
Show InChI InChI=1S/C4H6N4O3S2/c1-2(9)6-3-7-8-4(12-3)13(5,10)11/h1H3,(H2,5,10,11)(H,6,7,9)
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250n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human CA1 by stopped-flow assay


Bioorg Med Chem Lett 23: 715-9 (2013)


Article DOI: 10.1016/j.bmcl.2012.11.102
BindingDB Entry DOI: 10.7270/Q2RV0Q16
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50014341
PNG
(4-amino(immino)methylaminobenzoate)
Show SMILES NC(=[NH2+])Nc1ccc(cc1)C([O-])=O
Show InChI InChI=1S/C8H9N3O2/c9-8(10)11-6-3-1-5(2-4-6)7(12)13/h1-4H,(H,12,13)(H4,9,10,11)
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480n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human CA12 by stopped-flow assay


Bioorg Med Chem Lett 23: 715-9 (2013)


Article DOI: 10.1016/j.bmcl.2012.11.102
BindingDB Entry DOI: 10.7270/Q2RV0Q16
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50014341
PNG
(4-amino(immino)methylaminobenzoate)
Show SMILES NC(=[NH2+])Nc1ccc(cc1)C([O-])=O
Show InChI InChI=1S/C8H9N3O2/c9-8(10)11-6-3-1-5(2-4-6)7(12)13/h1-4H,(H,12,13)(H4,9,10,11)
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630n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human CA1 by stopped-flow assay


Bioorg Med Chem Lett 23: 715-9 (2013)


Article DOI: 10.1016/j.bmcl.2012.11.102
BindingDB Entry DOI: 10.7270/Q2RV0Q16
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50014341
PNG
(4-amino(immino)methylaminobenzoate)
Show SMILES NC(=[NH2+])Nc1ccc(cc1)C([O-])=O
Show InChI InChI=1S/C8H9N3O2/c9-8(10)11-6-3-1-5(2-4-6)7(12)13/h1-4H,(H,12,13)(H4,9,10,11)
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1.15E+3n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human CA2 by stopped-flow assay


Bioorg Med Chem Lett 23: 715-9 (2013)


Article DOI: 10.1016/j.bmcl.2012.11.102
BindingDB Entry DOI: 10.7270/Q2RV0Q16
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50014341
PNG
(4-amino(immino)methylaminobenzoate)
Show SMILES NC(=[NH2+])Nc1ccc(cc1)C([O-])=O
Show InChI InChI=1S/C8H9N3O2/c9-8(10)11-6-3-1-5(2-4-6)7(12)13/h1-4H,(H,12,13)(H4,9,10,11)
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2.56E+3n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human CA9 by stopped-flow assay


Bioorg Med Chem Lett 23: 715-9 (2013)


Article DOI: 10.1016/j.bmcl.2012.11.102
BindingDB Entry DOI: 10.7270/Q2RV0Q16
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50426822
PNG
(1-(4-Hydroxyphenyl)Guanidine Hydrochloride | CHEMB...)
Show SMILES [#7]\[#6](-[#7])=[#7]\c1ccc(-[#8])cc1
Show InChI InChI=1S/C7H9N3O/c8-7(9)10-5-1-3-6(11)4-2-5/h1-4,11H,(H4,8,9,10)
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4.13E+3n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human CA9 by stopped-flow assay


Bioorg Med Chem Lett 23: 715-9 (2013)


Article DOI: 10.1016/j.bmcl.2012.11.102
BindingDB Entry DOI: 10.7270/Q2RV0Q16
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM26187
PNG
(α-CA inhibitor, 11 | CHEMBL14060 | US9688816,...)
Show SMILES Oc1ccccc1
Show InChI InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H
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5.50E+3n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human CA2 by stopped-flow assay


Bioorg Med Chem Lett 23: 715-9 (2013)


Article DOI: 10.1016/j.bmcl.2012.11.102
BindingDB Entry DOI: 10.7270/Q2RV0Q16
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50426822
PNG
(1-(4-Hydroxyphenyl)Guanidine Hydrochloride | CHEMB...)
Show SMILES [#7]\[#6](-[#7])=[#7]\c1ccc(-[#8])cc1
Show InChI InChI=1S/C7H9N3O/c8-7(9)10-5-1-3-6(11)4-2-5/h1-4,11H,(H4,8,9,10)
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7.51E+3n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human CA2 by stopped-flow assay


Bioorg Med Chem Lett 23: 715-9 (2013)


Article DOI: 10.1016/j.bmcl.2012.11.102
BindingDB Entry DOI: 10.7270/Q2RV0Q16
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50426822
PNG
(1-(4-Hydroxyphenyl)Guanidine Hydrochloride | CHEMB...)
Show SMILES [#7]\[#6](-[#7])=[#7]\c1ccc(-[#8])cc1
Show InChI InChI=1S/C7H9N3O/c8-7(9)10-5-1-3-6(11)4-2-5/h1-4,11H,(H4,8,9,10)
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8.34E+3n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human CA1 by stopped-flow assay


Bioorg Med Chem Lett 23: 715-9 (2013)


Article DOI: 10.1016/j.bmcl.2012.11.102
BindingDB Entry DOI: 10.7270/Q2RV0Q16
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM26187
PNG
(α-CA inhibitor, 11 | CHEMBL14060 | US9688816,...)
Show SMILES Oc1ccccc1
Show InChI InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H
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8.80E+3n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human CA9 by stopped-flow assay


Bioorg Med Chem Lett 23: 715-9 (2013)


Article DOI: 10.1016/j.bmcl.2012.11.102
BindingDB Entry DOI: 10.7270/Q2RV0Q16
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM26187
PNG
(α-CA inhibitor, 11 | CHEMBL14060 | US9688816,...)
Show SMILES Oc1ccccc1
Show InChI InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H
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9.20E+3n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human CA12 by stopped-flow assay


Bioorg Med Chem Lett 23: 715-9 (2013)


Article DOI: 10.1016/j.bmcl.2012.11.102
BindingDB Entry DOI: 10.7270/Q2RV0Q16
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM26187
PNG
(α-CA inhibitor, 11 | CHEMBL14060 | US9688816,...)
Show SMILES Oc1ccccc1
Show InChI InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H
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1.02E+4n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human CA1 by stopped-flow assay


Bioorg Med Chem Lett 23: 715-9 (2013)


Article DOI: 10.1016/j.bmcl.2012.11.102
BindingDB Entry DOI: 10.7270/Q2RV0Q16
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50426822
PNG
(1-(4-Hydroxyphenyl)Guanidine Hydrochloride | CHEMB...)
Show SMILES [#7]\[#6](-[#7])=[#7]\c1ccc(-[#8])cc1
Show InChI InChI=1S/C7H9N3O/c8-7(9)10-5-1-3-6(11)4-2-5/h1-4,11H,(H4,8,9,10)
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1.46E+4n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human CA12 by stopped-flow assay


Bioorg Med Chem Lett 23: 715-9 (2013)


Article DOI: 10.1016/j.bmcl.2012.11.102
BindingDB Entry DOI: 10.7270/Q2RV0Q16
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-4


(Homo sapiens (Human))
BDBM50187442
PNG
(1-(6-bromo-5-(vinyloxy)pyridin-3-yl)-1,5-diazocane...)
Show SMILES Brc1ncc(cc1OC=C)N1CCCNCCC1
Show InChI InChI=1S/C13H18BrN3O/c1-2-18-12-9-11(10-16-13(12)14)17-7-3-5-15-6-4-8-17/h2,9-10,15H,1,3-8H2
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n/an/a 0.380n/an/an/an/an/an/a



University of Turin

Curated by ChEMBL


Assay Description
Displacement of [3H]cytisine from human alpha4beta2 nAChR expressed in HEK293 cells


J Med Chem 52: 2311-6 (2009)


Article DOI: 10.1021/jm801060h
BindingDB Entry DOI: 10.7270/Q2XK8GS0
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-4


(Homo sapiens (Human))
BDBM50187445
PNG
(1-(6-bromopyridin-3-yl)-1,5-diazocane | 1-(6-bromo...)
Show SMILES Brc1ccc(cn1)N1CCCNCCC1
Show InChI InChI=1S/C11H16BrN3/c12-11-4-3-10(9-14-11)15-7-1-5-13-6-2-8-15/h3-4,9,13H,1-2,5-8H2
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n/an/a 0.447n/an/an/an/an/an/a



University of Turin

Curated by ChEMBL


Assay Description
Displacement of [3H]cytisine from human alpha4beta2 nAChR expressed in HEK293 cells


J Med Chem 52: 2311-6 (2009)


Article DOI: 10.1021/jm801060h
BindingDB Entry DOI: 10.7270/Q2XK8GS0
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-4


(Homo sapiens (Human))
BDBM50187455
PNG
(1-(6-Bromo-5-vinylpyridin-3-yl)-[1,4]diazepane | 1...)
Show SMILES Brc1ncc(cc1OC=C)N1CCCNCC1
Show InChI InChI=1S/C12H16BrN3O/c1-2-17-11-8-10(9-15-12(11)13)16-6-3-4-14-5-7-16/h2,8-9,14H,1,3-7H2
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n/an/a 0.646n/an/an/an/an/an/a



University of Turin

Curated by ChEMBL


Assay Description
Displacement of [3H]cytisine from human alpha4beta2 nAChR expressed in HEK293 cells


J Med Chem 52: 2311-6 (2009)


Article DOI: 10.1021/jm801060h
BindingDB Entry DOI: 10.7270/Q2XK8GS0
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-4


(Homo sapiens (Human))
BDBM50088456
PNG
(1-(6-Chloro-5-methoxy-pyridin-3-yl)-[1,4]diazepane...)
Show SMILES COc1cc(cnc1Cl)N1CCCNCC1
Show InChI InChI=1S/C11H16ClN3O/c1-16-10-7-9(8-14-11(10)12)15-5-2-3-13-4-6-15/h7-8,13H,2-6H2,1H3
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n/an/a 0.676n/an/an/an/an/an/a



University of Turin

Curated by ChEMBL


Assay Description
Displacement of [3H]cytisine from human alpha4beta2 nAChR expressed in HEK293 cells


J Med Chem 52: 2311-6 (2009)


Article DOI: 10.1021/jm801060h
BindingDB Entry DOI: 10.7270/Q2XK8GS0
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-4


(Homo sapiens (Human))
BDBM50088453
PNG
(1-(6-Bromo-5-ethoxy-pyridin-3-yl)-[1,4]diazepane |...)
Show SMILES CCOc1cc(cnc1Br)N1CCCNCC1
Show InChI InChI=1S/C12H18BrN3O/c1-2-17-11-8-10(9-15-12(11)13)16-6-3-4-14-5-7-16/h8-9,14H,2-7H2,1H3
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n/an/a 0.871n/an/an/an/an/an/a



University of Turin

Curated by ChEMBL


Assay Description
Displacement of [3H]cytisine from human alpha4beta2 nAChR expressed in HEK293 cells


J Med Chem 52: 2311-6 (2009)


Article DOI: 10.1021/jm801060h
BindingDB Entry DOI: 10.7270/Q2XK8GS0
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-4


(Homo sapiens (Human))
BDBM50187447
PNG
(1-(pyridin-3-yl)-1,5-diazocane | 1-pyridin-3-yl-[1...)
Show SMILES C1CNCCCN(C1)c1cccnc1
Show InChI InChI=1S/C11H17N3/c1-4-11(10-13-5-1)14-8-2-6-12-7-3-9-14/h1,4-5,10,12H,2-3,6-9H2
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n/an/a 0.891n/an/an/an/an/an/a



University of Turin

Curated by ChEMBL


Assay Description
Displacement of [3H]cytisine from human alpha4beta2 nAChR expressed in HEK293 cells


J Med Chem 52: 2311-6 (2009)


Article DOI: 10.1021/jm801060h
BindingDB Entry DOI: 10.7270/Q2XK8GS0
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-4


(Homo sapiens (Human))
BDBM50088454
PNG
(1-(6-Bromo-pyridin-3-yl)-[1,4]diazepane | 1-(6-bro...)
Show SMILES Brc1ccc(cn1)N1CCCNCC1
Show InChI InChI=1S/C10H14BrN3/c11-10-3-2-9(8-13-10)14-6-1-4-12-5-7-14/h2-3,8,12H,1,4-7H2
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n/an/a 1n/an/an/an/an/an/a



University of Turin

Curated by ChEMBL


Assay Description
Displacement of [3H]cytisine from human alpha4beta2 nAChR expressed in HEK293 cells


J Med Chem 52: 2311-6 (2009)


Article DOI: 10.1021/jm801060h
BindingDB Entry DOI: 10.7270/Q2XK8GS0
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-4


(Homo sapiens (Human))
BDBM50187439
PNG
(1-(5-Methoxypyridin-3-yl)-[1,5]diazocane | 1-(5-me...)
Show SMILES COc1cncc(c1)N1CCCNCCC1
Show InChI InChI=1S/C12H19N3O/c1-16-12-8-11(9-14-10-12)15-6-2-4-13-5-3-7-15/h8-10,13H,2-7H2,1H3
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n/an/a 1n/an/an/an/an/an/a



University of Turin

Curated by ChEMBL


Assay Description
Displacement of [3H]cytisine from human alpha4beta2 nAChR expressed in HEK293 cells


J Med Chem 52: 2311-6 (2009)


Article DOI: 10.1021/jm801060h
BindingDB Entry DOI: 10.7270/Q2XK8GS0
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-4


(Homo sapiens (Human))
BDBM50187438
PNG
((Z)-1-(5-(prop-1-enyloxy)pyridin-3-yl)-1,4-diazepa...)
Show SMILES C\C=C/Oc1cncc(c1)N1CCCNCC1
Show InChI InChI=1S/C13H19N3O/c1-2-8-17-13-9-12(10-15-11-13)16-6-3-4-14-5-7-16/h2,8-11,14H,3-7H2,1H3/b8-2-
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n/an/a 1.29n/an/an/an/an/an/a



University of Turin

Curated by ChEMBL


Assay Description
Displacement of [3H]cytisine from human alpha4beta2 nAChR expressed in HEK293 cells


J Med Chem 52: 2311-6 (2009)


Article DOI: 10.1021/jm801060h
BindingDB Entry DOI: 10.7270/Q2XK8GS0
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-4


(Homo sapiens (Human))
BDBM50187453
PNG
(1-(6-bromo-5-chloropyridin-3-yl)-1,4-diazepane | 1...)
Show SMILES Clc1cc(cnc1Br)N1CCCNCC1
Show InChI InChI=1S/C10H13BrClN3/c11-10-9(12)6-8(7-14-10)15-4-1-2-13-3-5-15/h6-7,13H,1-5H2
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n/an/a 1.41n/an/an/an/an/an/a



University of Turin

Curated by ChEMBL


Assay Description
Displacement of [3H]cytisine from human alpha4beta2 nAChR expressed in HEK293 cells


J Med Chem 52: 2311-6 (2009)


Article DOI: 10.1021/jm801060h
BindingDB Entry DOI: 10.7270/Q2XK8GS0
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-4


(Homo sapiens (Human))
BDBM50187441
PNG
(1-(5-bromo-6-chloropyridin-3-yl)-1,4-diazepane | 4...)
Show SMILES Clc1ncc(cc1Br)N1CCCNCC1
Show InChI InChI=1S/C10H13BrClN3/c11-9-6-8(7-14-10(9)12)15-4-1-2-13-3-5-15/h6-7,13H,1-5H2
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n/an/a 1.41n/an/an/an/an/an/a



University of Turin

Curated by ChEMBL


Assay Description
Displacement of [3H]cytisine from human alpha4beta2 nAChR expressed in HEK293 cells


J Med Chem 52: 2311-6 (2009)


Article DOI: 10.1021/jm801060h
BindingDB Entry DOI: 10.7270/Q2XK8GS0
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-4


(Homo sapiens (Human))
BDBM50049750
PNG
((S)-3-(azetidin-2-ylmethoxy)pyridine | 3-((S)-1-Az...)
Show SMILES C(Oc1cccnc1)[C@@H]1CCN1 |r|
Show InChI InChI=1S/C9H12N2O/c1-2-9(6-10-4-1)12-7-8-3-5-11-8/h1-2,4,6,8,11H,3,5,7H2/t8-/m0/s1
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n/an/a 1.51n/an/an/an/an/an/a



University of Turin

Curated by ChEMBL


Assay Description
Displacement of [3H]cytisine from human alpha4beta2 nAChR expressed in HEK293 cells


J Med Chem 52: 2311-6 (2009)


Article DOI: 10.1021/jm801060h
BindingDB Entry DOI: 10.7270/Q2XK8GS0
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-4


(Homo sapiens (Human))
BDBM50088457
PNG
(1-(5-Methoxy-pyridin-3-yl)-[1,4]diazepane | 1-(5-m...)
Show SMILES COc1cncc(c1)N1CCCNCC1
Show InChI InChI=1S/C11H17N3O/c1-15-11-7-10(8-13-9-11)14-5-2-3-12-4-6-14/h7-9,12H,2-6H2,1H3
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n/an/a 1.91n/an/an/an/an/an/a



University of Turin

Curated by ChEMBL


Assay Description
Displacement of [3H]cytisine from human alpha4beta2 nAChR expressed in HEK293 cells


J Med Chem 52: 2311-6 (2009)


Article DOI: 10.1021/jm801060h
BindingDB Entry DOI: 10.7270/Q2XK8GS0
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-4


(Homo sapiens (Human))
BDBM50088438
PNG
(1-(pyridin-3-yl)-1,4-diazepane | 1-Pyridin-3-yl-[1...)
Show SMILES C1CNCCN(C1)c1cccnc1
Show InChI InChI=1S/C10H15N3/c1-3-10(9-12-4-1)13-7-2-5-11-6-8-13/h1,3-4,9,11H,2,5-8H2
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n/an/a 1.91n/an/an/an/an/an/a



University of Turin

Curated by ChEMBL


Assay Description
Displacement of [3H]cytisine from human alpha4beta2 nAChR expressed in HEK293 cells


J Med Chem 52: 2311-6 (2009)


Article DOI: 10.1021/jm801060h
BindingDB Entry DOI: 10.7270/Q2XK8GS0
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-4


(Homo sapiens (Human))
BDBM50187437
PNG
(1-(5-chloropyridin-3-yl)-1,5-diazocane | 1-(5-chlo...)
Show SMILES Clc1cncc(c1)N1CCCNCCC1
Show InChI InChI=1S/C11H16ClN3/c12-10-7-11(9-14-8-10)15-5-1-3-13-4-2-6-15/h7-9,13H,1-6H2
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n/an/a 2n/an/an/an/an/an/a



University of Turin

Curated by ChEMBL


Assay Description
Displacement of [3H]cytisine from human alpha4beta2 nAChR expressed in HEK293 cells


J Med Chem 52: 2311-6 (2009)


Article DOI: 10.1021/jm801060h
BindingDB Entry DOI: 10.7270/Q2XK8GS0
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-4


(Homo sapiens (Human))
BDBM50088443
PNG
(1-(5-(2-methoxyethoxy)pyridin-3-yl)-1,4-diazepane ...)
Show SMILES COCCOc1cncc(c1)N1CCCNCC1
Show InChI InChI=1S/C13H21N3O2/c1-17-7-8-18-13-9-12(10-15-11-13)16-5-2-3-14-4-6-16/h9-11,14H,2-8H2,1H3
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n/an/a 2.40n/an/an/an/an/an/a



University of Turin

Curated by ChEMBL


Assay Description
Displacement of [3H]cytisine from human alpha4beta2 nAChR expressed in HEK293 cells


J Med Chem 52: 2311-6 (2009)


Article DOI: 10.1021/jm801060h
BindingDB Entry DOI: 10.7270/Q2XK8GS0
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-4


(Homo sapiens (Human))
BDBM50088448
PNG
(5-(1,4-diazepan-1-yl)pyridin-3-ol | 5-[1,4]Diazepa...)
Show SMILES Oc1cncc(c1)N1CCCNCC1
Show InChI InChI=1S/C10H15N3O/c14-10-6-9(7-12-8-10)13-4-1-2-11-3-5-13/h6-8,11,14H,1-5H2
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n/an/a 2.40n/an/an/an/an/an/a



University of Turin

Curated by ChEMBL


Assay Description
Displacement of [3H]cytisine from human alpha4beta2 nAChR expressed in HEK293 cells


J Med Chem 52: 2311-6 (2009)


Article DOI: 10.1021/jm801060h
BindingDB Entry DOI: 10.7270/Q2XK8GS0
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-4


(Homo sapiens (Human))
BDBM50187454
PNG
(1-(5-Bromopyridin-3-yl)-[1,5]diazocane | 1-(5-brom...)
Show SMILES Brc1cncc(c1)N1CCCNCCC1
Show InChI InChI=1S/C11H16BrN3/c12-10-7-11(9-14-8-10)15-5-1-3-13-4-2-6-15/h7-9,13H,1-6H2
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n/an/a 2.82n/an/an/an/an/an/a



University of Turin

Curated by ChEMBL


Assay Description
Displacement of [3H]cytisine from human alpha4beta2 nAChR expressed in HEK293 cells


J Med Chem 52: 2311-6 (2009)


Article DOI: 10.1021/jm801060h
BindingDB Entry DOI: 10.7270/Q2XK8GS0
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-4


(Homo sapiens (Human))
BDBM50088451
PNG
(3-(5-Methoxy-pyridin-3-yl)-9-aza-bicyclo[3.3.1]non...)
Show SMILES COc1cncc(c1)C1=CC2CCCC(C1)N2 |t:9|
Show InChI InChI=1S/C14H18N2O/c1-17-14-7-11(8-15-9-14)10-5-12-3-2-4-13(6-10)16-12/h5,7-9,12-13,16H,2-4,6H2,1H3
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n/an/a 3.02n/an/an/an/an/an/a



University of Turin

Curated by ChEMBL


Assay Description
Displacement of [3H]cytisine from human alpha4beta2 nAChR expressed in HEK293 cells


J Med Chem 52: 2311-6 (2009)


Article DOI: 10.1021/jm801060h
BindingDB Entry DOI: 10.7270/Q2XK8GS0
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-4


(Homo sapiens (Human))
BDBM50088452
PNG
(3-(pyridin-3-yl)-9-azabicyclo[3.3.1]non-2-ene | 3-...)
Show SMILES C1CC2CC(=CC(C1)N2)c1cccnc1 |c:4|
Show InChI InChI=1S/C13H16N2/c1-4-12-7-11(8-13(5-1)15-12)10-3-2-6-14-9-10/h2-3,6-7,9,12-13,15H,1,4-5,8H2
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n/an/a 4.47n/an/an/an/an/an/a



University of Turin

Curated by ChEMBL


Assay Description
Displacement of [3H]cytisine from human alpha4beta2 nAChR expressed in HEK293 cells


J Med Chem 52: 2311-6 (2009)


Article DOI: 10.1021/jm801060h
BindingDB Entry DOI: 10.7270/Q2XK8GS0
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-4


(Homo sapiens (Human))
BDBM50088450
PNG
(1-(5-(vinyloxy)pyridin-3-yl)-1,4-diazepane | 1-(5-...)
Show SMILES C=COc1cncc(c1)N1CCCNCC1
Show InChI InChI=1S/C12H17N3O/c1-2-16-12-8-11(9-14-10-12)15-6-3-4-13-5-7-15/h2,8-10,13H,1,3-7H2
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n/an/a 5.01n/an/an/an/an/an/a



University of Turin

Curated by ChEMBL


Assay Description
Displacement of [3H]cytisine from human alpha4beta2 nAChR expressed in HEK293 cells


J Med Chem 52: 2311-6 (2009)


Article DOI: 10.1021/jm801060h
BindingDB Entry DOI: 10.7270/Q2XK8GS0
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-4


(Homo sapiens (Human))
BDBM50413479
PNG
(CHEMBL500726)
Show SMILES C1CNCCN(C1)c1cnc2ccccc2c1
Show InChI InChI=1S/C14H17N3/c1-2-5-14-12(4-1)10-13(11-16-14)17-8-3-6-15-7-9-17/h1-2,4-5,10-11,15H,3,6-9H2
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n/an/a 6.61n/an/an/an/an/an/a



University of Turin

Curated by ChEMBL


Assay Description
Displacement of [3H]cytisine from human alpha4beta2 nAChR expressed in HEK293 cells


J Med Chem 52: 2311-6 (2009)


Article DOI: 10.1021/jm801060h
BindingDB Entry DOI: 10.7270/Q2XK8GS0
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-4


(Homo sapiens (Human))
BDBM50088458
PNG
(3-(pyridin-3-yl)-8-azabicyclo[3.2.1]oct-3-ene | 3-...)
Show SMILES C1CC2NC1CC(=C2)c1cccnc1 |c:7,TLB:8:6:3:1.0,(15.36,3.68,;16.53,2.97,;15.55,4.31,;15.81,5.85,;14.76,5.01,;13,5.05,;12.74,3.5,;13.71,4.31,;11.4,2.74,;10.07,3.5,;8.74,2.73,;8.74,1.19,;10.07,.42,;11.41,1.19,)|
Show InChI InChI=1S/C12H14N2/c1-2-9(8-13-5-1)10-6-11-3-4-12(7-10)14-11/h1-2,5-6,8,11-12,14H,3-4,7H2
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n/an/a 6.76n/an/an/an/an/an/a



University of Turin

Curated by ChEMBL


Assay Description
Displacement of [3H]cytisine from human alpha4beta2 nAChR expressed in HEK293 cells


J Med Chem 52: 2311-6 (2009)


Article DOI: 10.1021/jm801060h
BindingDB Entry DOI: 10.7270/Q2XK8GS0
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-4


(Homo sapiens (Human))
BDBM50088432
PNG
(5-(1,4-diazepan-1-yl)nicotinamide | 5-[1,4]Diazepa...)
Show SMILES NC(=O)c1cncc(c1)N1CCCNCC1
Show InChI InChI=1S/C11H16N4O/c12-11(16)9-6-10(8-14-7-9)15-4-1-2-13-3-5-15/h6-8,13H,1-5H2,(H2,12,16)
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n/an/a 19.9n/an/an/an/an/an/a



University of Turin

Curated by ChEMBL


Assay Description
Displacement of [3H]cytisine from human alpha4beta2 nAChR expressed in HEK293 cells


J Med Chem 52: 2311-6 (2009)


Article DOI: 10.1021/jm801060h
BindingDB Entry DOI: 10.7270/Q2XK8GS0
More data for this
Ligand-Target Pair
Dihydroorotate Dehydrogenase (DHODH)


(Rattus norvegicus (rat))
BDBM14712
PNG
((2Z)-2-cyano-3-hydroxy-N-[4-(trifluoromethyl)pheny...)
Show SMILES CC(=O)C(C#N)C(=O)Nc1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C12H9F3N2O2/c1-7(18)10(6-16)11(19)17-9-4-2-8(3-5-9)12(13,14)15/h2-5,10H,1H3,(H,17,19)
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n/an/a 20n/an/an/an/an/an/a



Universit£ di Torino

Curated by ChEMBL


Assay Description
Inhibition of DHODH in Wistar rat liver homogenates by DCIP reduction assay


Eur J Med Chem 46: 383-92 (2010)


Article DOI: 10.1016/j.ejmech.2010.10.029
BindingDB Entry DOI: 10.7270/Q2SQ90NX
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydroorotate Dehydrogenase (DHODH)


(Rattus norvegicus (rat))
BDBM14712
PNG
((2Z)-2-cyano-3-hydroxy-N-[4-(trifluoromethyl)pheny...)
Show SMILES CC(=O)C(C#N)C(=O)Nc1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C12H9F3N2O2/c1-7(18)10(6-16)11(19)17-9-4-2-8(3-5-9)12(13,14)15/h2-5,10H,1H3,(H,17,19)
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n/an/a 20n/an/an/an/an/an/a



Universit£ degli Studi di Torino

Curated by ChEMBL


Assay Description
Inhibition of dihydroorotate dehydrogenase in Wistar rat liver mitochondrial/microsomal membranes measured for 5 mins by 2,6-dichlorophenolindophenol...


Eur J Med Chem 49: 102-9 (2012)


Article DOI: 10.1016/j.ejmech.2011.12.038
BindingDB Entry DOI: 10.7270/Q2H995NC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Neuronal acetylcholine receptor subunit alpha-4


(Homo sapiens (Human))
BDBM50187459
PNG
(5-(1,4-diazepan-1-yl)-2-iodopyridin-3-ol | 5-[1,4]...)
Show SMILES Oc1cc(cnc1I)N1CCCNCC1
Show InChI InChI=1S/C10H14IN3O/c11-10-9(15)6-8(7-13-10)14-4-1-2-12-3-5-14/h6-7,12,15H,1-5H2
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n/an/a 21.9n/an/an/an/an/an/a



University of Turin

Curated by ChEMBL


Assay Description
Displacement of [3H]cytisine from human alpha4beta2 nAChR expressed in HEK293 cells


J Med Chem 52: 2311-6 (2009)


Article DOI: 10.1021/jm801060h
BindingDB Entry DOI: 10.7270/Q2XK8GS0
More data for this
Ligand-Target Pair
Dihydroorotate Dehydrogenase (DHODH)


(Rattus norvegicus (rat))
BDBM15339
PNG
(6-fluoro-2-[4-(2-fluorophenyl)phenyl]-3-methyl-qui...)
Show SMILES Cc1c(nc2ccc(F)cc2c1C(O)=O)-c1ccc(cc1)-c1ccccc1F
Show InChI InChI=1S/C23H15F2NO2/c1-13-21(23(27)28)18-12-16(24)10-11-20(18)26-22(13)15-8-6-14(7-9-15)17-4-2-3-5-19(17)25/h2-12H,1H3,(H,27,28)
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n/an/a 33n/an/an/an/an/an/a



Universit£ degli Studi di Torino

Curated by ChEMBL


Assay Description
Inhibition of dihydroorotate dehydrogenase in Wistar rat liver mitochondrial/microsomal membranes measured for 5 mins by 2,6-dichlorophenolindophenol...


Eur J Med Chem 49: 102-9 (2012)


Article DOI: 10.1016/j.ejmech.2011.12.038
BindingDB Entry DOI: 10.7270/Q2H995NC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydroorotate Dehydrogenase (DHODH)


(Rattus norvegicus (rat))
BDBM50363564
PNG
(CHEMBL1946851)
Show SMILES Fc1c(F)c(-c2cccc(OC(F)(F)F)c2)c(F)c(F)c1NC(=O)c1no[nH]c1=O
Show InChI InChI=1S/C16H6F7N3O4/c17-8-7(5-2-1-3-6(4-5)29-16(21,22)23)9(18)11(20)12(10(8)19)24-14(27)13-15(28)26-30-25-13/h1-4H,(H,24,27)(H,26,28)
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n/an/a 50n/an/an/an/an/an/a



Universit£ degli Studi di Torino

Curated by ChEMBL


Assay Description
Inhibition of dihydroorotate dehydrogenase in Wistar rat liver mitochondrial/microsomal membranes measured for 5 mins by 2,6-dichlorophenolindophenol...


Eur J Med Chem 49: 102-9 (2012)


Article DOI: 10.1016/j.ejmech.2011.12.038
BindingDB Entry DOI: 10.7270/Q2H995NC
More data for this
Ligand-Target Pair
Dihydroorotate Dehydrogenase (DHODH)


(Rattus norvegicus (rat))
BDBM50363559
PNG
(CHEMBL1946659)
Show SMILES Fc1c(F)c(-c2ccccc2)c(F)c(F)c1NC(=O)c1no[nH]c1=O
Show InChI InChI=1S/C15H7F4N3O3/c16-8-7(6-4-2-1-3-5-6)9(17)11(19)12(10(8)18)20-14(23)13-15(24)22-25-21-13/h1-5H,(H,20,23)(H,22,24)
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n/an/a 66n/an/an/an/an/an/a



Universit£ degli Studi di Torino

Curated by ChEMBL


Assay Description
Inhibition of dihydroorotate dehydrogenase in Wistar rat liver mitochondrial/microsomal membranes measured for 5 mins by 2,6-dichlorophenolindophenol...


Eur J Med Chem 49: 102-9 (2012)


Article DOI: 10.1016/j.ejmech.2011.12.038
BindingDB Entry DOI: 10.7270/Q2H995NC
More data for this
Ligand-Target Pair
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