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Compile Data Set for Download or QSAR

Found 417 hits with Last Name = 'brun' 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
Arachidonate 5-lipoxygenase


(Mus musculus)
BDBM50043670
PNG
(2-{(S)-1-[3-Fluoro-5-(naphthalen-2-ylmethoxy)-phen...)
Show SMILES CC[C@@](OC)(c1nccs1)c1cc(F)cc(OCc2ccc3ccccc3c2)c1
Show InChI InChI=1S/C24H22FNO2S/c1-3-24(27-2,23-26-10-11-29-23)20-13-21(25)15-22(14-20)28-16-17-8-9-18-6-4-5-7-19(18)12-17/h4-15H,3,16H2,1-2H3/t24-/m0/s1
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n/an/a 0.700n/an/an/an/an/an/a



Centre de Recherches

Curated by ChEMBL


Assay Description
Inhibition of 5-lipoxygenase from mouse macrophage


J Med Chem 37: 113-24 (1994)


BindingDB Entry DOI: 10.7270/Q2JW8CZP
More data for this
Ligand-Target Pair
Arachidonate 5-lipoxygenase


(Mus musculus)
BDBM50043682
PNG
((R)-2-[3-Fluoro-5-(naphthalen-2-ylmethoxy)-phenyl]...)
Show SMILES CC[C@](OC)(C(=O)OC)c1cc(F)cc(OCc2ccc3ccccc3c2)c1
Show InChI InChI=1S/C23H23FO4/c1-4-23(27-3,22(25)26-2)19-12-20(24)14-21(13-19)28-15-16-9-10-17-7-5-6-8-18(17)11-16/h5-14H,4,15H2,1-3H3/t23-/m1/s1
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Centre de Recherches

Curated by ChEMBL


Assay Description
Inhibition of 5-lipoxygenase from mouse macrophage


J Med Chem 37: 113-24 (1994)


BindingDB Entry DOI: 10.7270/Q2JW8CZP
More data for this
Ligand-Target Pair
Dopamine D2 receptor/Serotonin 2 (5-HT2) receptor


(Rattus norvegicus (rat))
BDBM50092455
PNG
(1-{2-[1-(2,3-Dihydro-benzo[1,4]dioxin-2-ylmethyl)-...)
Show SMILES O=C1N(CCC2CCN(CC3COc4ccccc4O3)CC2)CCN1c1ccncc1
Show InChI InChI=1S/C24H30N4O3/c29-24-27(15-16-28(24)20-5-10-25-11-6-20)14-9-19-7-12-26(13-8-19)17-21-18-30-22-3-1-2-4-23(22)31-21/h1-6,10-11,19,21H,7-9,12-18H2
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Centre de Recherche Pierre Fabre

Curated by ChEMBL


Assay Description
In vitro inhibition of specific binding of [3H]-YM 09151-2 to Dopamine receptor D2 site in rat striatal tissue.


J Med Chem 43: 3653-64 (2000)


BindingDB Entry DOI: 10.7270/Q2MW2GD3
More data for this
Ligand-Target Pair
Arachidonate 5-lipoxygenase


(Mus musculus)
BDBM50043669
PNG
(6-[3-Fluoro-5-((S)-1-methoxy-1-thiazol-2-yl-propyl...)
Show SMILES CC[C@@](OC)(c1nccs1)c1cc(F)cc(OCc2ccc3n(C)c(=O)ccc3c2)c1
Show InChI InChI=1S/C24H23FN2O3S/c1-4-24(29-3,23-26-9-10-31-23)18-12-19(25)14-20(13-18)30-15-16-5-7-21-17(11-16)6-8-22(28)27(21)2/h5-14H,4,15H2,1-3H3/t24-/m0/s1
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Centre de Recherches

Curated by ChEMBL


Assay Description
Inhibition of 5-lipoxygenase from mouse macrophage


J Med Chem 37: 113-24 (1994)


BindingDB Entry DOI: 10.7270/Q2JW8CZP
More data for this
Ligand-Target Pair
Dopamine D2 receptor/Serotonin 2 (5-HT2) receptor


(Rattus norvegicus (rat))
BDBM50092453
PNG
(CHEMBL120989 | N-{2-[1-(2,3-Dihydro-benzo[1,4]diox...)
Show SMILES [O-][N+](=O)c1ccccc1CC(=O)NCCC1CCN(CC2COc3ccccc3O2)CC1
Show InChI InChI=1S/C24H29N3O5/c28-24(15-19-5-1-2-6-21(19)27(29)30)25-12-9-18-10-13-26(14-11-18)16-20-17-31-22-7-3-4-8-23(22)32-20/h1-8,18,20H,9-17H2,(H,25,28)
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Centre de Recherche Pierre Fabre

Curated by ChEMBL


Assay Description
In vitro inhibition of specific binding of [3H]-YM 09151-2 to Dopamine receptor D2 site in rat striatal tissue.


J Med Chem 43: 3653-64 (2000)


BindingDB Entry DOI: 10.7270/Q2MW2GD3
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50439335
PNG
(CHEMBL2419760)
Show SMILES C1Oc2cc3ncnc(Nc4cccc(c4)-c4ccccc4)c3cc2O1
Show InChI InChI=1S/C21H15N3O2/c1-2-5-14(6-3-1)15-7-4-8-16(9-15)24-21-17-10-19-20(26-13-25-19)11-18(17)22-12-23-21/h1-12H,13H2,(H,22,23,24)
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Universit£ degli Studi di Padova

Curated by ChEMBL


Assay Description
Inhibition of EGFR (unknown origin) assessed as incorporation of [32P] gamma-ATP in to myelin basic protein after 30 mins by autoradiographic analysi...


J Med Chem 57: 4598-605 (2014)


Article DOI: 10.1021/jm500034j
BindingDB Entry DOI: 10.7270/Q2KH0PW0
More data for this
Ligand-Target Pair
Dopamine D2 receptor/Serotonin 2 (5-HT2) receptor


(Rattus norvegicus (rat))
BDBM50092421
PNG
(1-(2,6-Dichloro-phenyl)-3-{2-[1-(2,3-dihydro-benzo...)
Show SMILES Clc1cccc(Cl)c1N1CCN(CCC2CCN(CC3COc4ccccc4O3)CC2)C1=O
Show InChI InChI=1S/C25H29Cl2N3O3/c26-20-4-3-5-21(27)24(20)30-15-14-29(25(30)31)13-10-18-8-11-28(12-9-18)16-19-17-32-22-6-1-2-7-23(22)33-19/h1-7,18-19H,8-17H2
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Centre de Recherche Pierre Fabre

Curated by ChEMBL


Assay Description
In vitro inhibition of specific binding of [3H]-YM 09151-2 to Dopamine receptor D2 site in rat striatal tissue.


J Med Chem 43: 3653-64 (2000)


BindingDB Entry DOI: 10.7270/Q2MW2GD3
More data for this
Ligand-Target Pair
Dopamine D2 receptor/Serotonin 2 (5-HT2) receptor


(Rattus norvegicus (rat))
BDBM50092440
PNG
(1-Benzoyl-3-{2-[1-(2,3-dihydro-benzo[1,4]dioxin-2-...)
Show SMILES O=C(NCCC1CCN(CC2COc3ccccc3O2)CC1)NC(=O)c1ccccc1
Show InChI InChI=1S/C24H29N3O4/c28-23(19-6-2-1-3-7-19)26-24(29)25-13-10-18-11-14-27(15-12-18)16-20-17-30-21-8-4-5-9-22(21)31-20/h1-9,18,20H,10-17H2,(H2,25,26,28,29)
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Centre de Recherche Pierre Fabre

Curated by ChEMBL


Assay Description
In vitro inhibition of specific binding of [3H]-YM 09151-2 to Dopamine receptor D2 site in rat striatal tissue.


J Med Chem 43: 3653-64 (2000)


BindingDB Entry DOI: 10.7270/Q2MW2GD3
More data for this
Ligand-Target Pair
Dopamine D2 receptor/Serotonin 2 (5-HT2) receptor


(Rattus norvegicus (rat))
BDBM50092425
PNG
(2-{2-[1-(2,3-Dihydro-benzo[1,4]dioxin-2-ylmethyl)-...)
Show SMILES O=C1N(CCC2CCN(CC3COc4ccccc4O3)CC2)Cc2ccccc12
Show InChI InChI=1S/C24H28N2O3/c27-24-21-6-2-1-5-19(21)15-26(24)14-11-18-9-12-25(13-10-18)16-20-17-28-22-7-3-4-8-23(22)29-20/h1-8,18,20H,9-17H2
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Centre de Recherche Pierre Fabre

Curated by ChEMBL


Assay Description
In vitro inhibition of specific binding of [3H]-YM 09151-2 to Dopamine receptor D2 site in rat striatal tissue.


J Med Chem 43: 3653-64 (2000)


BindingDB Entry DOI: 10.7270/Q2MW2GD3
More data for this
Ligand-Target Pair
Dopamine D2 receptor/Serotonin 2 (5-HT2) receptor


(Rattus norvegicus (rat))
BDBM50092452
PNG
(1-{2-[1-(2,3-Dihydro-benzo[1,4]dioxin-2-ylmethyl)-...)
Show SMILES O=C1N(CCC2CCN(CC3COc4ccccc4O3)CC2)CCN1c1ccccc1
Show InChI InChI=1S/C25H31N3O3/c29-25-27(16-17-28(25)21-6-2-1-3-7-21)15-12-20-10-13-26(14-11-20)18-22-19-30-23-8-4-5-9-24(23)31-22/h1-9,20,22H,10-19H2
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Centre de Recherche Pierre Fabre

Curated by ChEMBL


Assay Description
In vitro inhibition of specific binding of [3H]-YM 09151-2 to Dopamine receptor D2 site in rat striatal tissue.


J Med Chem 43: 3653-64 (2000)


BindingDB Entry DOI: 10.7270/Q2MW2GD3
More data for this
Ligand-Target Pair
Arachidonate 5-lipoxygenase


(Mus musculus)
BDBM50000832
PNG
(2-{1-Methoxy-1-[3-(naphthalen-2-ylmethoxy)-phenyl]...)
Show SMILES COC(C)(c1nccs1)c1cccc(OCc2ccc3ccccc3c2)c1
Show InChI InChI=1S/C23H21NO2S/c1-23(25-2,22-24-12-13-27-22)20-8-5-9-21(15-20)26-16-17-10-11-18-6-3-4-7-19(18)14-17/h3-15H,16H2,1-2H3
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ICI Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of 5-lipoxygenase in mouse macrophages.


J Med Chem 34: 2176-86 (1991)


BindingDB Entry DOI: 10.7270/Q2S46QX6
More data for this
Ligand-Target Pair
Arachidonate 5-lipoxygenase


(Mus musculus)
BDBM50043677
PNG
((S)-2-[3-Fluoro-5-(naphthalen-2-ylmethoxy)-phenyl]...)
Show SMILES CC[C@@](OC)(C(=O)OC)c1cc(F)cc(OCc2ccc3ccccc3c2)c1
Show InChI InChI=1S/C23H23FO4/c1-4-23(27-3,22(25)26-2)19-12-20(24)14-21(13-19)28-15-16-9-10-17-7-5-6-8-18(17)11-16/h5-14H,4,15H2,1-3H3/t23-/m0/s1
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Centre de Recherches

Curated by ChEMBL


Assay Description
Inhibition of 5-lipoxygenase from mouse macrophage


J Med Chem 37: 113-24 (1994)


BindingDB Entry DOI: 10.7270/Q2JW8CZP
More data for this
Ligand-Target Pair
Arachidonate 5-lipoxygenase


(Mus musculus)
BDBM50007052
PNG
(1-[3-(3-Phenyl-allyloxy)-phenyl]-1-thiazol-2-yl-pr...)
Show SMILES CCC(O)(c1nccs1)c1cccc(OC\C=C\c2ccccc2)c1
Show InChI InChI=1S/C21H21NO2S/c1-2-21(23,20-22-13-15-25-20)18-11-6-12-19(16-18)24-14-7-10-17-8-4-3-5-9-17/h3-13,15-16,23H,2,14H2,1H3/b10-7+
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ICI Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of 5-lipoxygenase in mouse macrophages.


J Med Chem 34: 2176-86 (1991)


BindingDB Entry DOI: 10.7270/Q2S46QX6
More data for this
Ligand-Target Pair
Arachidonate 5-lipoxygenase


(Mus musculus)
BDBM50000857
PNG
(2-(1-methoxy-1-(3-(naphthalen-2-ylmethoxy)phenyl)p...)
Show SMILES CCC(OC)(c1nccs1)c1cccc(OCc2ccc3ccccc3c2)c1
Show InChI InChI=1S/C24H23NO2S/c1-3-24(26-2,23-25-13-14-28-23)21-9-6-10-22(16-21)27-17-18-11-12-19-7-4-5-8-20(19)15-18/h4-16H,3,17H2,1-2H3
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ICI Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of 5-lipoxygenase in mouse macrophages.


J Med Chem 34: 2176-86 (1991)


BindingDB Entry DOI: 10.7270/Q2S46QX6
More data for this
Ligand-Target Pair
Arachidonate 5-lipoxygenase


(Mus musculus)
BDBM50043666
PNG
((R)-2-[3-Fluoro-5-(1-methyl-2-oxo-1,2-dihydro-quin...)
Show SMILES CC[C@](OC)(C(=O)OC)c1cc(F)cc(OCc2ccc3n(C)c(=O)ccc3c2)c1
Show InChI InChI=1S/C23H24FNO5/c1-5-23(29-4,22(27)28-3)17-11-18(24)13-19(12-17)30-14-15-6-8-20-16(10-15)7-9-21(26)25(20)2/h6-13H,5,14H2,1-4H3/t23-/m1/s1
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Centre de Recherches

Curated by ChEMBL


Assay Description
Inhibition of 5-lipoxygenase from mouse macrophage


J Med Chem 37: 113-24 (1994)


BindingDB Entry DOI: 10.7270/Q2JW8CZP
More data for this
Ligand-Target Pair
Dopamine D2 receptor/Serotonin 2 (5-HT2) receptor


(Rattus norvegicus (rat))
BDBM50092419
PNG
(1-{2-[1-(2,3-Dihydro-benzo[1,4]dioxin-2-ylmethyl)-...)
Show SMILES S=C(NCCC1CCN(CC2COc3ccccc3O2)CC1)Nc1ccccc1
Show InChI InChI=1S/C23H29N3O2S/c29-23(25-19-6-2-1-3-7-19)24-13-10-18-11-14-26(15-12-18)16-20-17-27-21-8-4-5-9-22(21)28-20/h1-9,18,20H,10-17H2,(H2,24,25,29)
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Centre de Recherche Pierre Fabre

Curated by ChEMBL


Assay Description
In vitro inhibition of specific binding of [3H]-YM 09151-2 to Dopamine receptor D2 site in rat striatal tissue.


J Med Chem 43: 3653-64 (2000)


BindingDB Entry DOI: 10.7270/Q2MW2GD3
More data for this
Ligand-Target Pair
Dopamine D2 receptor/Serotonin 2 (5-HT2) receptor


(Rattus norvegicus (rat))
BDBM50092431
PNG
(2-{2-[1-(2,3-Dihydro-benzo[1,4]dioxin-2-ylmethyl)-...)
Show SMILES O=C1N(CCC2CCN(CC3COc4ccccc4O3)CC2)C(=O)c2ccccc12
Show InChI InChI=1S/C24H26N2O4/c27-23-19-5-1-2-6-20(19)24(28)26(23)14-11-17-9-12-25(13-10-17)15-18-16-29-21-7-3-4-8-22(21)30-18/h1-8,17-18H,9-16H2
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Centre de Recherche Pierre Fabre

Curated by ChEMBL


Assay Description
In vitro inhibition of specific binding of [3H]-YM 09151-2 to Dopamine receptor D2 site in rat striatal tissue.


J Med Chem 43: 3653-64 (2000)


BindingDB Entry DOI: 10.7270/Q2MW2GD3
More data for this
Ligand-Target Pair
Dopamine D2 receptor/Serotonin 2 (5-HT2) receptor


(Rattus norvegicus (rat))
BDBM50092434
PNG
(1-{2-[1-(2,3-Dihydro-benzo[1,4]dioxin-2-ylmethyl)-...)
Show SMILES O=C(NCCC1CCN(CC2COc3ccccc3O2)CC1)Nc1ccccc1
Show InChI InChI=1S/C23H29N3O3/c27-23(25-19-6-2-1-3-7-19)24-13-10-18-11-14-26(15-12-18)16-20-17-28-21-8-4-5-9-22(21)29-20/h1-9,18,20H,10-17H2,(H2,24,25,27)
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Centre de Recherche Pierre Fabre

Curated by ChEMBL


Assay Description
In vitro inhibition of specific binding of [3H]-YM 09151-2 to Dopamine receptor D2 site in rat striatal tissue.


J Med Chem 43: 3653-64 (2000)


BindingDB Entry DOI: 10.7270/Q2MW2GD3
More data for this
Ligand-Target Pair
Dopamine D2 receptor/Serotonin 2 (5-HT2) receptor


(Rattus norvegicus (rat))
BDBM50092423
PNG
(1-{2-[1-(2,3-Dihydro-benzo[1,4]dioxin-2-ylmethyl)-...)
Show SMILES [O-][N+](=O)c1ccc(NC(=O)NCCC2CCN(CC3COc4ccccc4O3)CC2)cc1
Show InChI InChI=1S/C23H28N4O5/c28-23(25-18-5-7-19(8-6-18)27(29)30)24-12-9-17-10-13-26(14-11-17)15-20-16-31-21-3-1-2-4-22(21)32-20/h1-8,17,20H,9-16H2,(H2,24,25,28)
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Centre de Recherche Pierre Fabre

Curated by ChEMBL


Assay Description
In vitro inhibition of specific binding of [3H]-YM 09151-2 to Dopamine receptor D2 site in rat striatal tissue.


J Med Chem 43: 3653-64 (2000)


BindingDB Entry DOI: 10.7270/Q2MW2GD3
More data for this
Ligand-Target Pair
Dopamine D2 receptor/Serotonin 2 (5-HT2) receptor


(Rattus norvegicus (rat))
BDBM50092443
PNG
(3-{2-[1-(2,3-Dihydro-benzo[1,4]dioxin-2-ylmethyl)-...)
Show SMILES CN(C(=O)NCCC1CCN(CC2COc3ccccc3O2)CC1)c1ccccc1
Show InChI InChI=1S/C24H31N3O3/c1-26(20-7-3-2-4-8-20)24(28)25-14-11-19-12-15-27(16-13-19)17-21-18-29-22-9-5-6-10-23(22)30-21/h2-10,19,21H,11-18H2,1H3,(H,25,28)
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Centre de Recherche Pierre Fabre

Curated by ChEMBL


Assay Description
In vitro inhibition of specific binding of [3H]-YM 09151-2 to Dopamine receptor D2 site in rat striatal tissue.


J Med Chem 43: 3653-64 (2000)


BindingDB Entry DOI: 10.7270/Q2MW2GD3
More data for this
Ligand-Target Pair
Arachidonate 5-lipoxygenase


(Mus musculus)
BDBM50043678
PNG
((S)-2-[3-Fluoro-5-(1-methyl-2-oxo-1,2-dihydro-quin...)
Show SMILES CC[C@@](OC)(C(=O)OC)c1cc(F)cc(OCc2ccc3n(C)c(=O)ccc3c2)c1
Show InChI InChI=1S/C23H24FNO5/c1-5-23(29-4,22(27)28-3)17-11-18(24)13-19(12-17)30-14-15-6-8-20-16(10-15)7-9-21(26)25(20)2/h6-13H,5,14H2,1-4H3/t23-/m0/s1
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Centre de Recherches

Curated by ChEMBL


Assay Description
Inhibition of 5-lipoxygenase from mouse macrophage


J Med Chem 37: 113-24 (1994)


BindingDB Entry DOI: 10.7270/Q2JW8CZP
More data for this
Ligand-Target Pair
Arachidonate 5-lipoxygenase


(Mus musculus)
BDBM50007040
PNG
(2-[1-Methoxy-6-(naphthalen-2-ylmethoxy)-indan-1-yl...)
Show SMILES COC1(CCc2ccc(OCc3ccc4ccccc4c3)cc12)c1nccs1
Show InChI InChI=1S/C24H21NO2S/c1-26-24(23-25-12-13-28-23)11-10-19-8-9-21(15-22(19)24)27-16-17-6-7-18-4-2-3-5-20(18)14-17/h2-9,12-15H,10-11,16H2,1H3
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ICI Pharmaceuticals

Curated by ChEMBL


Assay Description
Compound was tested for the inhibition of 5-lipoxygenase (5-LPO) in rat basophilic leukemia (RBL) cells.


J Med Chem 34: 2176-86 (1991)


BindingDB Entry DOI: 10.7270/Q2S46QX6
More data for this
Ligand-Target Pair
Dopamine D2 receptor/Serotonin 2 (5-HT2) receptor


(Rattus norvegicus (rat))
BDBM50092427
PNG
(1-{2-[1-(2,3-Dihydro-benzo[1,4]dioxin-2-ylmethyl)-...)
Show SMILES COc1ccc(NC(=O)NCCC2CCN(CC3COc4ccccc4O3)CC2)cc1
Show InChI InChI=1S/C24H31N3O4/c1-29-20-8-6-19(7-9-20)26-24(28)25-13-10-18-11-14-27(15-12-18)16-21-17-30-22-4-2-3-5-23(22)31-21/h2-9,18,21H,10-17H2,1H3,(H2,25,26,28)
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Centre de Recherche Pierre Fabre

Curated by ChEMBL


Assay Description
In vitro inhibition of specific binding of [3H]-YM 09151-2 to Dopamine receptor D2 site in rat striatal tissue.


J Med Chem 43: 3653-64 (2000)


BindingDB Entry DOI: 10.7270/Q2MW2GD3
More data for this
Ligand-Target Pair
Dopamine D2 receptor/Serotonin 2 (5-HT2) receptor


(Rattus norvegicus (rat))
BDBM50092446
PNG
(1-{2-[1-(2,3-Dihydro-benzo[1,4]dioxin-2-ylmethyl)-...)
Show SMILES Oc1ccc(NC(=O)NCCC2CCN(CC3COc4ccccc4O3)CC2)cc1
Show InChI InChI=1S/C23H29N3O4/c27-19-7-5-18(6-8-19)25-23(28)24-12-9-17-10-13-26(14-11-17)15-20-16-29-21-3-1-2-4-22(21)30-20/h1-8,17,20,27H,9-16H2,(H2,24,25,28)
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Centre de Recherche Pierre Fabre

Curated by ChEMBL


Assay Description
In vitro inhibition of specific binding of [3H]-YM 09151-2 to Dopamine receptor D2 site in rat striatal tissue.


J Med Chem 43: 3653-64 (2000)


BindingDB Entry DOI: 10.7270/Q2MW2GD3
More data for this
Ligand-Target Pair
Dopamine D2 receptor/Serotonin 2 (5-HT2) receptor


(Rattus norvegicus (rat))
BDBM50092429
PNG
(3-{2-[1-(2,3-Dihydro-benzo[1,4]dioxin-2-ylmethyl)-...)
Show SMILES O=C1Nc2ccccc2CN1CCC1CCN(CC2COc3ccccc3O2)CC1
Show InChI InChI=1S/C24H29N3O3/c28-24-25-21-6-2-1-5-19(21)15-27(24)14-11-18-9-12-26(13-10-18)16-20-17-29-22-7-3-4-8-23(22)30-20/h1-8,18,20H,9-17H2,(H,25,28)
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Centre de Recherche Pierre Fabre

Curated by ChEMBL


Assay Description
In vitro inhibition of specific binding of [3H]-YM 09151-2 to Dopamine receptor D2 site in rat striatal tissue.


J Med Chem 43: 3653-64 (2000)


BindingDB Entry DOI: 10.7270/Q2MW2GD3
More data for this
Ligand-Target Pair
Arachidonate 5-lipoxygenase


(Homo sapiens (Human))
BDBM50000829
PNG
(6-((3-fluoro-5-(4-methoxytetrahydro-2H-pyran-4-yl)...)
Show SMILES COC1(CCOCC1)c1cc(F)cc(OCc2ccc3n(C)c(=O)ccc3c2)c1
Show InChI InChI=1S/C23H24FNO4/c1-25-21-5-3-16(11-17(21)4-6-22(25)26)15-29-20-13-18(12-19(24)14-20)23(27-2)7-9-28-10-8-23/h3-6,11-14H,7-10,15H2,1-2H3
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ICI Pharmaceuticals

Curated by ChEMBL


Assay Description
In vitro inhibition of leukotriene B4 synthesis in human whole blood by inhibiting 5-lipoxygenase


J Med Chem 35: 2600-9 (1992)


BindingDB Entry DOI: 10.7270/Q2Q240VJ
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM50439334
PNG
(CHEMBL2419761)
Show SMILES C1COc2cc3c(Nc4cccc(c4)-c4ccccc4)ncnc3cc2O1
Show InChI InChI=1S/C22H17N3O2/c1-2-5-15(6-3-1)16-7-4-8-17(11-16)25-22-18-12-20-21(27-10-9-26-20)13-19(18)23-14-24-22/h1-8,11-14H,9-10H2,(H,23,24,25)
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Universit£ degli Studi di Padova

Curated by ChEMBL


Assay Description
Inhibition of Abl1 (unknown origin) assessed as incorporation of [32P] gamma-ATP in to myelin basic protein after 30 mins by autoradiographic analysi...


J Med Chem 57: 4598-605 (2014)


Article DOI: 10.1021/jm500034j
BindingDB Entry DOI: 10.7270/Q2KH0PW0
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM50439334
PNG
(CHEMBL2419761)
Show SMILES C1COc2cc3c(Nc4cccc(c4)-c4ccccc4)ncnc3cc2O1
Show InChI InChI=1S/C22H17N3O2/c1-2-5-15(6-3-1)16-7-4-8-17(11-16)25-22-18-12-20-21(27-10-9-26-20)13-19(18)23-14-24-22/h1-8,11-14H,9-10H2,(H,23,24,25)
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University of Padova

Curated by ChEMBL


Assay Description
Inhibition of Abl (unknown origin)


Eur J Med Chem 67: 373-83 (2013)


Article DOI: 10.1016/j.ejmech.2013.06.057
BindingDB Entry DOI: 10.7270/Q2SN0BCC
More data for this
Ligand-Target Pair
Dopamine D2 receptor/Serotonin 2 (5-HT2) receptor


(Rattus norvegicus (rat))
BDBM50092457
PNG
(CHEMBL121698 | N-{2-[1-(2,3-Dihydro-benzo[1,4]diox...)
Show SMILES O=C(NCCC1CCN(CC2COc3ccccc3O2)CC1)c1ccccc1
Show InChI InChI=1S/C23H28N2O3/c26-23(19-6-2-1-3-7-19)24-13-10-18-11-14-25(15-12-18)16-20-17-27-21-8-4-5-9-22(21)28-20/h1-9,18,20H,10-17H2,(H,24,26)
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Centre de Recherche Pierre Fabre

Curated by ChEMBL


Assay Description
In vitro inhibition of specific binding of [3H]-YM 09151-2 to Dopamine receptor D2 site in rat striatal tissue.


J Med Chem 43: 3653-64 (2000)


BindingDB Entry DOI: 10.7270/Q2MW2GD3
More data for this
Ligand-Target Pair
Dopamine D2 receptor/Serotonin 2 (5-HT2) receptor


(Rattus norvegicus (rat))
BDBM50092456
PNG
(CHEMBL120878 | N-{2-[1-(2,3-Dihydro-benzo[1,4]diox...)
Show SMILES COc1ccccc1C(=O)NCCC1CCN(CC2COc3ccccc3O2)CC1
Show InChI InChI=1S/C24H30N2O4/c1-28-21-7-3-2-6-20(21)24(27)25-13-10-18-11-14-26(15-12-18)16-19-17-29-22-8-4-5-9-23(22)30-19/h2-9,18-19H,10-17H2,1H3,(H,25,27)
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Centre de Recherche Pierre Fabre

Curated by ChEMBL


Assay Description
In vitro inhibition of specific binding of [3H]-YM 09151-2 to Dopamine receptor D2 site in rat striatal tissue.


J Med Chem 43: 3653-64 (2000)


BindingDB Entry DOI: 10.7270/Q2MW2GD3
More data for this
Ligand-Target Pair
Dopamine D2 receptor/Serotonin 2 (5-HT2) receptor


(Rattus norvegicus (rat))
BDBM50092445
PNG
(CHEMBL121131 | N-{2-[1-(2,3-Dihydro-benzo[1,4]diox...)
Show SMILES [O-][N+](=O)c1ccccc1C(=O)NCCC1CCN(CC2COc3ccccc3O2)CC1
Show InChI InChI=1S/C23H27N3O5/c27-23(19-5-1-2-6-20(19)26(28)29)24-12-9-17-10-13-25(14-11-17)15-18-16-30-21-7-3-4-8-22(21)31-18/h1-8,17-18H,9-16H2,(H,24,27)
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Centre de Recherche Pierre Fabre

Curated by ChEMBL


Assay Description
In vitro inhibition of specific binding of [3H]-YM 09151-2 to Dopamine receptor D2 site in rat striatal tissue.


J Med Chem 43: 3653-64 (2000)


BindingDB Entry DOI: 10.7270/Q2MW2GD3
More data for this
Ligand-Target Pair
Dopamine D2 receptor/Serotonin 2 (5-HT2) receptor


(Rattus norvegicus (rat))
BDBM50092448
PNG
(CHEMBL331327 | Phenyl-carbamic acid 2-[1-(2,3-dihy...)
Show SMILES O=C(Nc1ccccc1)OCCC1CCN(CC2COc3ccccc3O2)CC1
Show InChI InChI=1S/C23H28N2O4/c26-23(24-19-6-2-1-3-7-19)27-15-12-18-10-13-25(14-11-18)16-20-17-28-21-8-4-5-9-22(21)29-20/h1-9,18,20H,10-17H2,(H,24,26)
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Centre de Recherche Pierre Fabre

Curated by ChEMBL


Assay Description
In vitro inhibition of specific binding of [3H]-YM 09151-2 to Dopamine receptor D2 site in rat striatal tissue.


J Med Chem 43: 3653-64 (2000)


BindingDB Entry DOI: 10.7270/Q2MW2GD3
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50439333
PNG
(CHEMBL2419762)
Show SMILES C1COc2cc3ncnc(Nc4cccc(c4)-c4ccccc4)c3cc2OC1
Show InChI InChI=1S/C23H19N3O2/c1-2-6-16(7-3-1)17-8-4-9-18(12-17)26-23-19-13-21-22(28-11-5-10-27-21)14-20(19)24-15-25-23/h1-4,6-9,12-15H,5,10-11H2,(H,24,25,26)
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Universit£ degli Studi di Padova

Curated by ChEMBL


Assay Description
Inhibition of EGFR (unknown origin) assessed as incorporation of [32P] gamma-ATP in to myelin basic protein after 30 mins by autoradiographic analysi...


J Med Chem 57: 4598-605 (2014)


Article DOI: 10.1021/jm500034j
BindingDB Entry DOI: 10.7270/Q2KH0PW0
More data for this
Ligand-Target Pair
Arachidonate 5-lipoxygenase


(Homo sapiens (Human))
BDBM50000829
PNG
(6-((3-fluoro-5-(4-methoxytetrahydro-2H-pyran-4-yl)...)
Show SMILES COC1(CCOCC1)c1cc(F)cc(OCc2ccc3n(C)c(=O)ccc3c2)c1
Show InChI InChI=1S/C23H24FNO4/c1-25-21-5-3-16(11-17(21)4-6-22(25)26)15-29-20-13-18(12-19(24)14-20)23(27-2)7-9-28-10-8-23/h3-6,11-14H,7-10,15H2,1-2H3
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Centre de Recherches

Curated by ChEMBL


Assay Description
Inhibition of 5-lipoxygenase from human whole blood


J Med Chem 37: 113-24 (1994)


BindingDB Entry DOI: 10.7270/Q2JW8CZP
More data for this
Ligand-Target Pair
Dopamine D2 receptor/Serotonin 2 (5-HT2) receptor


(Rattus norvegicus (rat))
BDBM50092439
PNG
(3-{2-[1-(2,3-Dihydro-benzo[1,4]dioxin-2-ylmethyl)-...)
Show SMILES O=C1Nc2ccccc2CCN1CCC1CCN(CC2COc3ccccc3O2)CC1
Show InChI InChI=1S/C25H31N3O3/c29-25-26-22-6-2-1-5-20(22)12-16-28(25)15-11-19-9-13-27(14-10-19)17-21-18-30-23-7-3-4-8-24(23)31-21/h1-8,19,21H,9-18H2,(H,26,29)
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Centre de Recherche Pierre Fabre

Curated by ChEMBL


Assay Description
In vitro inhibition of specific binding of [3H]-YM 09151-2 to Dopamine receptor D2 site in rat striatal tissue.


J Med Chem 43: 3653-64 (2000)


BindingDB Entry DOI: 10.7270/Q2MW2GD3
More data for this
Ligand-Target Pair
Arachidonate 5-lipoxygenase


(Mus musculus)
BDBM50007040
PNG
(2-[1-Methoxy-6-(naphthalen-2-ylmethoxy)-indan-1-yl...)
Show SMILES COC1(CCc2ccc(OCc3ccc4ccccc4c3)cc12)c1nccs1
Show InChI InChI=1S/C24H21NO2S/c1-26-24(23-25-12-13-28-23)11-10-19-8-9-21(15-22(19)24)27-16-17-6-7-18-4-2-3-5-20(18)14-17/h2-9,12-15H,10-11,16H2,1H3
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ICI Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of 5-lipoxygenase in mouse macrophages.


J Med Chem 34: 2176-86 (1991)


BindingDB Entry DOI: 10.7270/Q2S46QX6
More data for this
Ligand-Target Pair
Dopamine D2 receptor/Serotonin 2 (5-HT2) receptor


(Rattus norvegicus (rat))
BDBM50092438
PNG
(CHEMBL123434 | N-{2-[1-(2,3-Dihydro-benzo[1,4]diox...)
Show SMILES Cc1ccc(cc1)S(=O)(=O)NCCC1CCN(CC2COc3ccccc3O2)CC1
Show InChI InChI=1S/C23H30N2O4S/c1-18-6-8-21(9-7-18)30(26,27)24-13-10-19-11-14-25(15-12-19)16-20-17-28-22-4-2-3-5-23(22)29-20/h2-9,19-20,24H,10-17H2,1H3
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Centre de Recherche Pierre Fabre

Curated by ChEMBL


Assay Description
In vitro inhibition of specific binding of [3H]-YM 09151-2 to Dopamine receptor D2 site in rat striatal tissue.


J Med Chem 43: 3653-64 (2000)


BindingDB Entry DOI: 10.7270/Q2MW2GD3
More data for this
Ligand-Target Pair
Arachidonate 5-lipoxygenase


(Mus musculus)
BDBM50007057
PNG
(1-[3-(3-Phenyl-prop-2-ynyloxy)-phenyl]-1-thiazol-2...)
Show SMILES CCC(O)(c1nccs1)c1cccc(OCC#Cc2ccccc2)c1
Show InChI InChI=1S/C21H19NO2S/c1-2-21(23,20-22-13-15-25-20)18-11-6-12-19(16-18)24-14-7-10-17-8-4-3-5-9-17/h3-6,8-9,11-13,15-16,23H,2,14H2,1H3
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ICI Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of 5-lipoxygenase in mouse macrophages.


J Med Chem 34: 2176-86 (1991)


BindingDB Entry DOI: 10.7270/Q2S46QX6
More data for this
Ligand-Target Pair
Arachidonate 5-lipoxygenase


(Mus musculus)
BDBM50000832
PNG
(2-{1-Methoxy-1-[3-(naphthalen-2-ylmethoxy)-phenyl]...)
Show SMILES COC(C)(c1nccs1)c1cccc(OCc2ccc3ccccc3c2)c1
Show InChI InChI=1S/C23H21NO2S/c1-23(25-2,22-24-12-13-27-22)20-8-5-9-21(15-20)26-16-17-10-11-18-6-3-4-7-19(18)14-17/h3-15H,16H2,1-2H3
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ICI Pharmaceuticals

Curated by ChEMBL




J Med Chem 34: 2176-86 (1991)


BindingDB Entry DOI: 10.7270/Q2S46QX6
More data for this
Ligand-Target Pair
Arachidonate 5-lipoxygenase


(Homo sapiens (Human))
BDBM50000847
PNG
(6-[3-(4-Methoxy-tetrahydro-pyran-4-yl)-phenoxymeth...)
Show SMILES COC1(CCOCC1)c1cccc(OCc2ccc3n(C)c(=O)ccc3c2)c1
Show InChI InChI=1S/C23H25NO4/c1-24-21-8-6-17(14-18(21)7-9-22(24)25)16-28-20-5-3-4-19(15-20)23(26-2)10-12-27-13-11-23/h3-9,14-15H,10-13,16H2,1-2H3
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ICI Pharmaceuticals

Curated by ChEMBL


Assay Description
In vitro inhibition of leukotriene B4 synthesis in human whole blood by inhibiting 5-lipoxygenase


J Med Chem 35: 2600-9 (1992)


BindingDB Entry DOI: 10.7270/Q2Q240VJ
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))
BDBM50439335
PNG
(CHEMBL2419760)
Show SMILES C1Oc2cc3ncnc(Nc4cccc(c4)-c4ccccc4)c3cc2O1
Show InChI InChI=1S/C21H15N3O2/c1-2-5-14(6-3-1)15-7-4-8-16(9-15)24-21-17-10-19-20(26-13-25-19)11-18(17)22-12-23-21/h1-12H,13H2,(H,22,23,24)
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Universit£ degli Studi di Padova

Curated by ChEMBL


Assay Description
Inhibition of Src (unknown origin) assessed as incorporation of [32P] gamma-ATP in to myelin basic protein after 30 mins by autoradiographic analysis


J Med Chem 57: 4598-605 (2014)


Article DOI: 10.1021/jm500034j
BindingDB Entry DOI: 10.7270/Q2KH0PW0
More data for this
Ligand-Target Pair
Dopamine D2 receptor/Serotonin 2 (5-HT2) receptor


(Rattus norvegicus (rat))
BDBM50092437
PNG
(1-{2-[1-(2,3-Dihydro-benzo[1,4]dioxin-2-ylmethyl)-...)
Show SMILES CN(CCC1CCN(CC2COc3ccccc3O2)CC1)C(=O)N(C)c1ccccc1
Show InChI InChI=1S/C25H33N3O3/c1-26(25(29)27(2)21-8-4-3-5-9-21)15-12-20-13-16-28(17-14-20)18-22-19-30-23-10-6-7-11-24(23)31-22/h3-11,20,22H,12-19H2,1-2H3
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n/an/a 32n/an/an/an/an/an/a



Centre de Recherche Pierre Fabre

Curated by ChEMBL


Assay Description
In vitro inhibition of specific binding of [3H]-YM 09151-2 to Dopamine receptor D2 site in rat striatal tissue.


J Med Chem 43: 3653-64 (2000)


BindingDB Entry DOI: 10.7270/Q2MW2GD3
More data for this
Ligand-Target Pair
Dopamine D2 receptor/Serotonin 2 (5-HT2) receptor


(Rattus norvegicus (rat))
BDBM50092451
PNG
(1-Cyclohexyl-3-{2-[1-(2,3-dihydro-benzo[1,4]dioxin...)
Show SMILES O=C(NCCC1CCN(CC2COc3ccccc3O2)CC1)NC1CCCCC1
Show InChI InChI=1S/C23H35N3O3/c27-23(25-19-6-2-1-3-7-19)24-13-10-18-11-14-26(15-12-18)16-20-17-28-21-8-4-5-9-22(21)29-20/h4-5,8-9,18-20H,1-3,6-7,10-17H2,(H2,24,25,27)
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Centre de Recherche Pierre Fabre

Curated by ChEMBL


Assay Description
In vitro inhibition of specific binding of [3H]-YM 09151-2 to Dopamine receptor D2 site in rat striatal tissue.


J Med Chem 43: 3653-64 (2000)


BindingDB Entry DOI: 10.7270/Q2MW2GD3
More data for this
Ligand-Target Pair
Dopamine D2 receptor/Serotonin 2 (5-HT2) receptor


(Rattus norvegicus (rat))
BDBM50092430
PNG
(1-{2-[1-(2,3-Dihydro-benzo[1,4]dioxin-2-ylmethyl)-...)
Show SMILES CN(CCC1CCN(CC2COc3ccccc3O2)CC1)C(=O)Nc1ccccc1
Show InChI InChI=1S/C24H31N3O3/c1-26(24(28)25-20-7-3-2-4-8-20)14-11-19-12-15-27(16-13-19)17-21-18-29-22-9-5-6-10-23(22)30-21/h2-10,19,21H,11-18H2,1H3,(H,25,28)
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Centre de Recherche Pierre Fabre

Curated by ChEMBL


Assay Description
In vitro inhibition of specific binding of [3H]-YM 09151-2 to Dopamine receptor D2 site in rat striatal tissue.


J Med Chem 43: 3653-64 (2000)


BindingDB Entry DOI: 10.7270/Q2MW2GD3
More data for this
Ligand-Target Pair
Dopamine D2 receptor/Serotonin 2 (5-HT2) receptor


(Rattus norvegicus (rat))
BDBM50092428
PNG
(1-{2-[1-(2,3-Dihydro-benzo[1,4]dioxin-2-ylmethyl)-...)
Show SMILES O=C1N(CCC2CCN(CC3COc4ccccc4O3)CC2)CCCN1c1ccccc1
Show InChI InChI=1S/C26H33N3O3/c30-26-28(14-6-15-29(26)22-7-2-1-3-8-22)18-13-21-11-16-27(17-12-21)19-23-20-31-24-9-4-5-10-25(24)32-23/h1-5,7-10,21,23H,6,11-20H2
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Centre de Recherche Pierre Fabre

Curated by ChEMBL


Assay Description
In vitro inhibition of specific binding of [3H]-YM 09151-2 to Dopamine receptor D2 site in rat striatal tissue.


J Med Chem 43: 3653-64 (2000)


BindingDB Entry DOI: 10.7270/Q2MW2GD3
More data for this
Ligand-Target Pair
Arachidonate 5-lipoxygenase


(Homo sapiens (Human))
BDBM50000862
PNG
(6-[3-Fluoro-5-(4-methoxy-tetrahydro-pyran-4-yl)-ph...)
Show SMILES COC1(CCOCC1)c1cc(F)cc(OCc2ccc3n(C)c(=O)sc3c2)c1
Show InChI InChI=1S/C21H22FNO4S/c1-23-18-4-3-14(9-19(18)28-20(23)24)13-27-17-11-15(10-16(22)12-17)21(25-2)5-7-26-8-6-21/h3-4,9-12H,5-8,13H2,1-2H3
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ICI Pharmaceuticals

Curated by ChEMBL


Assay Description
In vitro inhibition of leukotriene B4 synthesis in human whole blood by inhibiting 5-lipoxygenase


J Med Chem 35: 2600-9 (1992)


BindingDB Entry DOI: 10.7270/Q2Q240VJ
More data for this
Ligand-Target Pair
Dopamine D2 receptor/Serotonin 2 (5-HT2) receptor


(Rattus norvegicus (rat))
BDBM50092426
PNG
(CHEMBL421262 | N-{2-[1-(2,3-Dihydro-benzo[1,4]diox...)
Show SMILES O=C(NCCC1CCN(CC2COc3ccccc3O2)CC1)C(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C30H34N2O3/c33-30(29(24-9-3-1-4-10-24)25-11-5-2-6-12-25)31-18-15-23-16-19-32(20-17-23)21-26-22-34-27-13-7-8-14-28(27)35-26/h1-14,23,26,29H,15-22H2,(H,31,33)
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Centre de Recherche Pierre Fabre

Curated by ChEMBL


Assay Description
In vitro inhibition of specific binding of [3H]-YM 09151-2 to Dopamine receptor D2 site in rat striatal tissue.


J Med Chem 43: 3653-64 (2000)


BindingDB Entry DOI: 10.7270/Q2MW2GD3
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50439334
PNG
(CHEMBL2419761)
Show SMILES C1COc2cc3c(Nc4cccc(c4)-c4ccccc4)ncnc3cc2O1
Show InChI InChI=1S/C22H17N3O2/c1-2-5-15(6-3-1)16-7-4-8-17(11-16)25-22-18-12-20-21(27-10-9-26-20)13-19(18)23-14-24-22/h1-8,11-14H,9-10H2,(H,23,24,25)
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Universit£ degli Studi di Padova

Curated by ChEMBL


Assay Description
Inhibition of EGFR (unknown origin) assessed as incorporation of [32P] gamma-ATP in to myelin basic protein after 30 mins by autoradiographic analysi...


J Med Chem 57: 4598-605 (2014)


Article DOI: 10.1021/jm500034j
BindingDB Entry DOI: 10.7270/Q2KH0PW0
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))
BDBM21
PNG
(6-[(4R,5S,6S,7R)-4,7-dibenzyl-3-(5-carboxypentyl)-...)
Show SMILES COc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCC1CCN(C)CC1
Show InChI InChI=1S/C22H24BrFN4O2/c1-28-7-5-14(6-8-28)12-30-21-11-19-16(10-20(21)29-2)22(26-13-25-19)27-18-4-3-15(23)9-17(18)24/h3-4,9-11,13-14H,5-8,12H2,1-2H3,(H,25,26,27)
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Universit£ degli Studi di Padova

Curated by ChEMBL


Assay Description
Inhibition of Src (unknown origin) assessed as incorporation of [32P] gamma-ATP in to myelin basic protein after 30 mins by autoradiographic analysis


J Med Chem 57: 4598-605 (2014)


Article DOI: 10.1021/jm500034j
BindingDB Entry DOI: 10.7270/Q2KH0PW0
More data for this
Ligand-Target Pair
Dopamine D2 receptor/Serotonin 2 (5-HT2) receptor


(Rattus norvegicus (rat))
BDBM50092420
PNG
(1-Benzyl-3-{2-[1-(2,3-dihydro-benzo[1,4]dioxin-2-y...)
Show SMILES O=C(NCCC1CCN(CC2COc3ccccc3O2)CC1)NCc1ccccc1
Show InChI InChI=1S/C24H31N3O3/c28-24(26-16-20-6-2-1-3-7-20)25-13-10-19-11-14-27(15-12-19)17-21-18-29-22-8-4-5-9-23(22)30-21/h1-9,19,21H,10-18H2,(H2,25,26,28)
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Centre de Recherche Pierre Fabre

Curated by ChEMBL


Assay Description
In vitro inhibition of specific binding of [3H]-YM 09151-2 to Dopamine receptor D2 site in rat striatal tissue.


J Med Chem 43: 3653-64 (2000)


BindingDB Entry DOI: 10.7270/Q2MW2GD3
More data for this
Ligand-Target Pair
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