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PubMed code 25462276

Compile data set for download or QSAR
Found 39 hits of Enzyme Inhibition Constant Data   
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
Sigma-1 receptor


(Cavia porcellus (Guinea pig))
BDBM50039129
PNG
(CHEMBL3355371)
Show SMILES CCN(CCCCc1cn(-c2ccc(F)cc2)c2ccccc12)Cc1cccc(OC)c1
Show InChI InChI=1S/C28H31FN2O/c1-3-30(20-22-9-8-11-26(19-22)32-2)18-7-6-10-23-21-31(25-16-14-24(29)15-17-25)28-13-5-4-12-27(23)28/h4-5,8-9,11-17,19,21H,3,6-7,10,18,20H2,1-2H3
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2.40n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Bari Aldo Moro

Curated by ChEMBL


Assay Description
Displacement of (+)-[3H]-pentazocine from sigma1 recetor in guinea-pig brain membranes without cerebellum by radioligand binding assay


Eur J Med Chem 89: 691-700 (2014)


Article DOI: 10.1016/j.ejmech.2014.11.001
BindingDB Entry DOI: 10.7270/Q2CZ38SF
More data for this
Ligand-Target Pair
Sigma-1 receptor


(Cavia porcellus (Guinea pig))
BDBM50035131
PNG
((+)-(6R,11S)-6,11-dimethyl-3-(3-methyl-but-2-enyl)...)
Show SMILES C[C@@H]1[C@@H]2Cc3ccc(O)cc3[C@@]1(C)CCN2CC=C(C)C
Show InChI InChI=1S/C19H27NO/c1-13(2)7-9-20-10-8-19(4)14(3)18(20)11-15-5-6-16(21)12-17(15)19/h5-7,12,14,18,21H,8-11H2,1-4H3/t14-,18+,19+/m1/s1
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4.5n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Bari Aldo Moro

Curated by ChEMBL


Assay Description
Displacement of (+)-[3H]-pentazocine from sigma1 recetor in guinea-pig brain membranes without cerebellum by radioligand binding assay


Eur J Med Chem 89: 691-700 (2014)


Article DOI: 10.1016/j.ejmech.2014.11.001
BindingDB Entry DOI: 10.7270/Q2CZ38SF
More data for this
Ligand-Target Pair
Sigma-1 receptor


(Cavia porcellus (Guinea pig))
BDBM50039137
PNG
(CHEMBL3355365)
Show SMILES COc1cccc(CCN(C)CCCCc2cn(-c3ccc(F)cc3)c3ccccc23)c1
Show InChI InChI=1S/C28H31FN2O/c1-30(19-17-22-8-7-10-26(20-22)32-2)18-6-5-9-23-21-31(25-15-13-24(29)14-16-25)28-12-4-3-11-27(23)28/h3-4,7-8,10-16,20-21H,5-6,9,17-19H2,1-2H3
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18n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Bari Aldo Moro

Curated by ChEMBL


Assay Description
Displacement of (+)-[3H]-pentazocine from sigma1 recetor in guinea-pig brain membranes without cerebellum by radioligand binding assay


Eur J Med Chem 89: 691-700 (2014)


Article DOI: 10.1016/j.ejmech.2014.11.001
BindingDB Entry DOI: 10.7270/Q2CZ38SF
More data for this
Ligand-Target Pair
Sigma-1 receptor


(Cavia porcellus (Guinea pig))
BDBM50039127
PNG
(CHEMBL3352847)
Show SMILES CCN(CCCCc1cn(-c2ccc(F)cc2)c2ccccc12)Cc1ccc(OC)c(OC)c1
Show InChI InChI=1S/C29H33FN2O2/c1-4-31(20-22-12-17-28(33-2)29(19-22)34-3)18-8-7-9-23-21-32(25-15-13-24(30)14-16-25)27-11-6-5-10-26(23)27/h5-6,10-17,19,21H,4,7-9,18,20H2,1-3H3
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19n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Bari Aldo Moro

Curated by ChEMBL


Assay Description
Displacement of (+)-[3H]-pentazocine from sigma1 recetor in guinea-pig brain membranes without cerebellum by radioligand binding assay


Eur J Med Chem 89: 691-700 (2014)


Article DOI: 10.1016/j.ejmech.2014.11.001
BindingDB Entry DOI: 10.7270/Q2CZ38SF
More data for this
Ligand-Target Pair
Sigma-1 receptor


(Cavia porcellus (Guinea pig))
BDBM50039144
PNG
(CHEMBL3355378)
Show SMILES CCN(CCCCc1cn(-c2ccc(F)cc2)c2ccccc12)[C@H]1CCc2c1ccc(OC)c2OC
Show InChI InChI=1S/C31H35FN2O2/c1-4-33(28-18-16-27-26(28)17-19-30(35-2)31(27)36-3)20-8-7-9-22-21-34(24-14-12-23(32)13-15-24)29-11-6-5-10-25(22)29/h5-6,10-15,17,19,21,28H,4,7-9,16,18,20H2,1-3H3/t28-/m0/s1
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51n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Bari Aldo Moro

Curated by ChEMBL


Assay Description
Displacement of (+)-[3H]-pentazocine from sigma1 recetor in guinea-pig brain membranes without cerebellum by radioligand binding assay


Eur J Med Chem 89: 691-700 (2014)


Article DOI: 10.1016/j.ejmech.2014.11.001
BindingDB Entry DOI: 10.7270/Q2CZ38SF
More data for this
Ligand-Target Pair
Sigma-1 receptor


(Cavia porcellus (Guinea pig))
BDBM50039122
PNG
(CHEMBL3355376)
Show SMILES CCN(CCCCc1cn(-c2ccc(F)cc2)c2ccccc12)C1CCc2c1ccc(OC)c2OC
Show InChI InChI=1S/C31H35FN2O2/c1-4-33(28-18-16-27-26(28)17-19-30(35-2)31(27)36-3)20-8-7-9-22-21-34(24-14-12-23(32)13-15-24)29-11-6-5-10-25(22)29/h5-6,10-15,17,19,21,28H,4,7-9,16,18,20H2,1-3H3
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59n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Bari Aldo Moro

Curated by ChEMBL


Assay Description
Displacement of (+)-[3H]-pentazocine from sigma1 recetor in guinea-pig brain membranes without cerebellum by radioligand binding assay


Eur J Med Chem 89: 691-700 (2014)


Article DOI: 10.1016/j.ejmech.2014.11.001
BindingDB Entry DOI: 10.7270/Q2CZ38SF
More data for this
Ligand-Target Pair
Sigma-1 receptor


(Cavia porcellus (Guinea pig))
BDBM50039136
PNG
(CHEMBL3355366)
Show SMILES COc1ccc(CCN(C)CCCCc2cn(-c3ccc(F)cc3)c3ccccc23)cc1
Show InChI InChI=1S/C28H31FN2O/c1-30(20-18-22-10-16-26(32-2)17-11-22)19-6-5-7-23-21-31(25-14-12-24(29)13-15-25)28-9-4-3-8-27(23)28/h3-4,8-17,21H,5-7,18-20H2,1-2H3
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67n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Bari Aldo Moro

Curated by ChEMBL


Assay Description
Displacement of (+)-[3H]-pentazocine from sigma1 recetor in guinea-pig brain membranes without cerebellum by radioligand binding assay


Eur J Med Chem 89: 691-700 (2014)


Article DOI: 10.1016/j.ejmech.2014.11.001
BindingDB Entry DOI: 10.7270/Q2CZ38SF
More data for this
Ligand-Target Pair
Sigma-1 receptor


(Cavia porcellus (Guinea pig))
BDBM50039123
PNG
(CHEMBL3355375)
Show SMILES COc1ccc2[C@H](CCc2c1OC)NCCCCc1cn(-c2ccc(F)cc2)c2ccccc12
Show InChI InChI=1S/C29H31FN2O2/c1-33-28-17-15-24-25(29(28)34-2)14-16-26(24)31-18-6-5-7-20-19-32(22-12-10-21(30)11-13-22)27-9-4-3-8-23(20)27/h3-4,8-13,15,17,19,26,31H,5-7,14,16,18H2,1-2H3/t26-/m0/s1
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122n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Bari Aldo Moro

Curated by ChEMBL


Assay Description
Displacement of (+)-[3H]-pentazocine from sigma1 recetor in guinea-pig brain membranes without cerebellum by radioligand binding assay


Eur J Med Chem 89: 691-700 (2014)


Article DOI: 10.1016/j.ejmech.2014.11.001
BindingDB Entry DOI: 10.7270/Q2CZ38SF
More data for this
Ligand-Target Pair
Sigma-1 receptor


(Cavia porcellus (Guinea pig))
BDBM50039120
PNG
(CHEMBL3355377)
Show SMILES CCN(CCCCc1cn(-c2ccc(F)cc2)c2ccccc12)[C@@H]1CCc2c1ccc(OC)c2OC
Show InChI InChI=1S/C31H35FN2O2/c1-4-33(28-18-16-27-26(28)17-19-30(35-2)31(27)36-3)20-8-7-9-22-21-34(24-14-12-23(32)13-15-24)29-11-6-5-10-25(22)29/h5-6,10-15,17,19,21,28H,4,7-9,16,18,20H2,1-3H3/t28-/m1/s1
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126n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Bari Aldo Moro

Curated by ChEMBL


Assay Description
Displacement of (+)-[3H]-pentazocine from sigma1 recetor in guinea-pig brain membranes without cerebellum by radioligand binding assay


Eur J Med Chem 89: 691-700 (2014)


Article DOI: 10.1016/j.ejmech.2014.11.001
BindingDB Entry DOI: 10.7270/Q2CZ38SF
More data for this
Ligand-Target Pair
Sigma-1 receptor


(Cavia porcellus (Guinea pig))
BDBM50039132
PNG
(CHEMBL3355369)
Show SMILES COc1ccc(CNCCCCc2cn(-c3ccc(F)cc3)c3ccccc23)cc1
Show InChI InChI=1S/C26H27FN2O/c1-30-24-15-9-20(10-16-24)18-28-17-5-4-6-21-19-29(23-13-11-22(27)12-14-23)26-8-3-2-7-25(21)26/h2-3,7-16,19,28H,4-6,17-18H2,1H3
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129n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Bari Aldo Moro

Curated by ChEMBL


Assay Description
Displacement of (+)-[3H]-pentazocine from sigma1 recetor in guinea-pig brain membranes without cerebellum by radioligand binding assay


Eur J Med Chem 89: 691-700 (2014)


Article DOI: 10.1016/j.ejmech.2014.11.001
BindingDB Entry DOI: 10.7270/Q2CZ38SF
More data for this
Ligand-Target Pair
Sigma-1 receptor


(Cavia porcellus (Guinea pig))
BDBM50039140
PNG
(CHEMBL3355362)
Show SMILES COc1cccc(CCNCCCCc2cn(-c3ccc(F)cc3)c3ccccc23)c1
Show InChI InChI=1S/C27H29FN2O/c1-31-25-9-6-7-21(19-25)16-18-29-17-5-4-8-22-20-30(24-14-12-23(28)13-15-24)27-11-3-2-10-26(22)27/h2-3,6-7,9-15,19-20,29H,4-5,8,16-18H2,1H3
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151n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Bari Aldo Moro

Curated by ChEMBL


Assay Description
Displacement of (+)-[3H]-pentazocine from sigma1 recetor in guinea-pig brain membranes without cerebellum by radioligand binding assay


Eur J Med Chem 89: 691-700 (2014)


Article DOI: 10.1016/j.ejmech.2014.11.001
BindingDB Entry DOI: 10.7270/Q2CZ38SF
More data for this
Ligand-Target Pair
Sigma-1 receptor


(Cavia porcellus (Guinea pig))
BDBM50039124
PNG
(CHEMBL3355374)
Show SMILES COc1ccc2[C@@H](CCc2c1OC)NCCCCc1cn(-c2ccc(F)cc2)c2ccccc12
Show InChI InChI=1S/C29H31FN2O2/c1-33-28-17-15-24-25(29(28)34-2)14-16-26(24)31-18-6-5-7-20-19-32(22-12-10-21(30)11-13-22)27-9-4-3-8-23(20)27/h3-4,8-13,15,17,19,26,31H,5-7,14,16,18H2,1-2H3/t26-/m1/s1
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175n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Bari Aldo Moro

Curated by ChEMBL


Assay Description
Displacement of (+)-[3H]-pentazocine from sigma1 recetor in guinea-pig brain membranes without cerebellum by radioligand binding assay


Eur J Med Chem 89: 691-700 (2014)


Article DOI: 10.1016/j.ejmech.2014.11.001
BindingDB Entry DOI: 10.7270/Q2CZ38SF
More data for this
Ligand-Target Pair
Sigma-1 receptor


(Cavia porcellus (Guinea pig))
BDBM50039126
PNG
(CHEMBL3355373)
Show SMILES COc1ccc2C(CCc2c1OC)NCCCCc1cn(-c2ccc(F)cc2)c2ccccc12
Show InChI InChI=1S/C29H31FN2O2/c1-33-28-17-15-24-25(29(28)34-2)14-16-26(24)31-18-6-5-7-20-19-32(22-12-10-21(30)11-13-22)27-9-4-3-8-23(20)27/h3-4,8-13,15,17,19,26,31H,5-7,14,16,18H2,1-2H3
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215n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Bari Aldo Moro

Curated by ChEMBL


Assay Description
Displacement of (+)-[3H]-pentazocine from sigma1 recetor in guinea-pig brain membranes without cerebellum by radioligand binding assay


Eur J Med Chem 89: 691-700 (2014)


Article DOI: 10.1016/j.ejmech.2014.11.001
BindingDB Entry DOI: 10.7270/Q2CZ38SF
More data for this
Ligand-Target Pair
Sigma-1 receptor


(Cavia porcellus (Guinea pig))
BDBM50039135
PNG
(CHEMBL3355367)
Show SMILES COc1ccc(CCN(C)CCCCc2cn(-c3ccc(F)cc3)c3ccccc23)cc1OC
Show InChI InChI=1S/C29H33FN2O2/c1-31(19-17-22-11-16-28(33-2)29(20-22)34-3)18-7-6-8-23-21-32(25-14-12-24(30)13-15-25)27-10-5-4-9-26(23)27/h4-5,9-16,20-21H,6-8,17-19H2,1-3H3
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337n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Bari Aldo Moro

Curated by ChEMBL


Assay Description
Displacement of (+)-[3H]-pentazocine from sigma1 recetor in guinea-pig brain membranes without cerebellum by radioligand binding assay


Eur J Med Chem 89: 691-700 (2014)


Article DOI: 10.1016/j.ejmech.2014.11.001
BindingDB Entry DOI: 10.7270/Q2CZ38SF
More data for this
Ligand-Target Pair
Sigma-1 receptor


(Cavia porcellus (Guinea pig))
BDBM50039139
PNG
(CHEMBL3355363)
Show SMILES COc1ccc(CCNCCCCc2cn(-c3ccc(F)cc3)c3ccccc23)cc1
Show InChI InChI=1S/C27H29FN2O/c1-31-25-15-9-21(10-16-25)17-19-29-18-5-4-6-22-20-30(24-13-11-23(28)12-14-24)27-8-3-2-7-26(22)27/h2-3,7-16,20,29H,4-6,17-19H2,1H3
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431n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Bari Aldo Moro

Curated by ChEMBL


Assay Description
Displacement of (+)-[3H]-pentazocine from sigma1 recetor in guinea-pig brain membranes without cerebellum by radioligand binding assay


Eur J Med Chem 89: 691-700 (2014)


Article DOI: 10.1016/j.ejmech.2014.11.001
BindingDB Entry DOI: 10.7270/Q2CZ38SF
More data for this
Ligand-Target Pair
Sigma-1 receptor


(Cavia porcellus (Guinea pig))
BDBM50039134
PNG
(CHEMBL3355368)
Show SMILES COc1cccc(CNCCCCc2cn(-c3ccc(F)cc3)c3ccccc23)c1
Show InChI InChI=1S/C26H27FN2O/c1-30-24-9-6-7-20(17-24)18-28-16-5-4-8-21-19-29(23-14-12-22(27)13-15-23)26-11-3-2-10-25(21)26/h2-3,6-7,9-15,17,19,28H,4-5,8,16,18H2,1H3
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544n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Bari Aldo Moro

Curated by ChEMBL


Assay Description
Displacement of (+)-[3H]-pentazocine from sigma1 recetor in guinea-pig brain membranes without cerebellum by radioligand binding assay


Eur J Med Chem 89: 691-700 (2014)


Article DOI: 10.1016/j.ejmech.2014.11.001
BindingDB Entry DOI: 10.7270/Q2CZ38SF
More data for this
Ligand-Target Pair
Sigma-1 receptor


(Cavia porcellus (Guinea pig))
BDBM50039138
PNG
(CHEMBL3355364)
Show SMILES COc1ccc(CCNCCCCc2cn(-c3ccc(F)cc3)c3ccccc23)cc1OC
Show InChI InChI=1S/C28H31FN2O2/c1-32-27-15-10-21(19-28(27)33-2)16-18-30-17-6-5-7-22-20-31(24-13-11-23(29)12-14-24)26-9-4-3-8-25(22)26/h3-4,8-15,19-20,30H,5-7,16-18H2,1-2H3
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939n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Bari Aldo Moro

Curated by ChEMBL


Assay Description
Displacement of (+)-[3H]-pentazocine from sigma1 recetor in guinea-pig brain membranes without cerebellum by radioligand binding assay


Eur J Med Chem 89: 691-700 (2014)


Article DOI: 10.1016/j.ejmech.2014.11.001
BindingDB Entry DOI: 10.7270/Q2CZ38SF
More data for this
Ligand-Target Pair
Sigma-1 receptor


(Cavia porcellus (Guinea pig))
BDBM50038704
PNG
(CHEMBL3354882)
Show SMILES COc1cc2CCN(CCCCc3cn(-c4ccc(F)cc4)c4ccccc34)Cc2cc1OC
Show InChI InChI=1S/C29H31FN2O2/c1-33-28-17-21-14-16-31(19-23(21)18-29(28)34-2)15-6-5-7-22-20-32(25-12-10-24(30)11-13-25)27-9-4-3-8-26(22)27/h3-4,8-13,17-18,20H,5-7,14-16,19H2,1-2H3
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1.39E+3n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Bari Aldo Moro

Curated by ChEMBL


Assay Description
Displacement of (+)-[3H]-pentazocine from sigma1 recetor in guinea-pig brain membranes without cerebellum by radioligand binding assay


Eur J Med Chem 89: 691-700 (2014)


Article DOI: 10.1016/j.ejmech.2014.11.001
BindingDB Entry DOI: 10.7270/Q2CZ38SF
More data for this
Ligand-Target Pair
Sigma-1 receptor


(Cavia porcellus (Guinea pig))
BDBM50039131
PNG
(CHEMBL3355370)
Show SMILES COc1ccc(CNCCCCc2cn(-c3ccc(F)cc3)c3ccccc23)cc1OC
Show InChI InChI=1S/C27H29FN2O2/c1-31-26-15-10-20(17-27(26)32-2)18-29-16-6-5-7-21-19-30(23-13-11-22(28)12-14-23)25-9-4-3-8-24(21)25/h3-4,8-15,17,19,29H,5-7,16,18H2,1-2H3
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2.70E+3n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Bari Aldo Moro

Curated by ChEMBL


Assay Description
Displacement of (+)-[3H]-pentazocine from sigma1 recetor in guinea-pig brain membranes without cerebellum by radioligand binding assay


Eur J Med Chem 89: 691-700 (2014)


Article DOI: 10.1016/j.ejmech.2014.11.001
BindingDB Entry DOI: 10.7270/Q2CZ38SF
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50039134
PNG
(CHEMBL3355368)
Show SMILES COc1cccc(CNCCCCc2cn(-c3ccc(F)cc3)c3ccccc23)c1
Show InChI InChI=1S/C26H27FN2O/c1-30-24-9-6-7-20(17-24)18-28-16-5-4-8-21-19-29(23-14-12-22(27)13-15-23)26-11-3-2-10-25(21)26/h2-3,6-7,9-15,17,19,28H,4-5,8,16,18H2,1H3
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n/an/an/an/a 2.95E+3n/an/an/an/a



Universit£ degli Studi di Bari Aldo Moro

Curated by ChEMBL


Assay Description
Activity at MDR1 (unknown origin) expressed in MDCK-MDR1 cells by Calcein-AM assay


Eur J Med Chem 89: 691-700 (2014)


Article DOI: 10.1016/j.ejmech.2014.11.001
BindingDB Entry DOI: 10.7270/Q2CZ38SF
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50039128
PNG
(CHEMBL3355372)
Show SMILES CCN(CCCCc1cn(-c2ccc(F)cc2)c2ccccc12)Cc1ccc(OC)cc1
Show InChI InChI=1S/C28H31FN2O/c1-3-30(20-22-11-17-26(32-2)18-12-22)19-7-6-8-23-21-31(25-15-13-24(29)14-16-25)28-10-5-4-9-27(23)28/h4-5,9-18,21H,3,6-8,19-20H2,1-2H3
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n/an/an/an/a 4.68E+3n/an/an/an/a



Universit£ degli Studi di Bari Aldo Moro

Curated by ChEMBL


Assay Description
Activity at MDR1 (unknown origin) expressed in MDCK-MDR1 cells by Calcein-AM assay


Eur J Med Chem 89: 691-700 (2014)


Article DOI: 10.1016/j.ejmech.2014.11.001
BindingDB Entry DOI: 10.7270/Q2CZ38SF
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50038704
PNG
(CHEMBL3354882)
Show SMILES COc1cc2CCN(CCCCc3cn(-c4ccc(F)cc4)c4ccccc34)Cc2cc1OC
Show InChI InChI=1S/C29H31FN2O2/c1-33-28-17-21-14-16-31(19-23(21)18-29(28)34-2)15-6-5-7-22-20-32(25-12-10-24(30)11-13-25)27-9-4-3-8-26(22)27/h3-4,8-13,17-18,20H,5-7,14-16,19H2,1-2H3
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n/an/an/an/a 210n/an/an/an/a



Universit£ degli Studi di Bari Aldo Moro

Curated by ChEMBL


Assay Description
Activity at MDR1 (unknown origin) expressed in MDCK-MDR1 cells by Calcein-AM assay


Eur J Med Chem 89: 691-700 (2014)


Article DOI: 10.1016/j.ejmech.2014.11.001
BindingDB Entry DOI: 10.7270/Q2CZ38SF
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50039126
PNG
(CHEMBL3355373)
Show SMILES COc1ccc2C(CCc2c1OC)NCCCCc1cn(-c2ccc(F)cc2)c2ccccc12
Show InChI InChI=1S/C29H31FN2O2/c1-33-28-17-15-24-25(29(28)34-2)14-16-26(24)31-18-6-5-7-20-19-32(22-12-10-21(30)11-13-22)27-9-4-3-8-23(20)27/h3-4,8-13,15,17,19,26,31H,5-7,14,16,18H2,1-2H3
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n/an/an/an/a 870n/an/an/an/a



Universit£ degli Studi di Bari Aldo Moro

Curated by ChEMBL


Assay Description
Activity at MDR1 (unknown origin) expressed in MDCK-MDR1 cells by Calcein-AM assay


Eur J Med Chem 89: 691-700 (2014)


Article DOI: 10.1016/j.ejmech.2014.11.001
BindingDB Entry DOI: 10.7270/Q2CZ38SF
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50039137
PNG
(CHEMBL3355365)
Show SMILES COc1cccc(CCN(C)CCCCc2cn(-c3ccc(F)cc3)c3ccccc23)c1
Show InChI InChI=1S/C28H31FN2O/c1-30(19-17-22-8-7-10-26(20-22)32-2)18-6-5-9-23-21-31(25-15-13-24(29)14-16-25)28-12-4-3-11-27(23)28/h3-4,7-8,10-16,20-21H,5-6,9,17-19H2,1-2H3
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n/an/an/an/a 6.57E+3n/an/an/an/a



Universit£ degli Studi di Bari Aldo Moro

Curated by ChEMBL


Assay Description
Activity at MDR1 (unknown origin) expressed in MDCK-MDR1 cells by Calcein-AM assay


Eur J Med Chem 89: 691-700 (2014)


Article DOI: 10.1016/j.ejmech.2014.11.001
BindingDB Entry DOI: 10.7270/Q2CZ38SF
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50039138
PNG
(CHEMBL3355364)
Show SMILES COc1ccc(CCNCCCCc2cn(-c3ccc(F)cc3)c3ccccc23)cc1OC
Show InChI InChI=1S/C28H31FN2O2/c1-32-27-15-10-21(19-28(27)33-2)16-18-30-17-6-5-7-22-20-31(24-13-11-23(29)12-14-24)26-9-4-3-8-25(22)26/h3-4,8-15,19-20,30H,5-7,16-18H2,1-2H3
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n/an/an/an/a 1.12E+3n/an/an/an/a



Universit£ degli Studi di Bari Aldo Moro

Curated by ChEMBL


Assay Description
Activity at MDR1 (unknown origin) expressed in MDCK-MDR1 cells by Calcein-AM assay


Eur J Med Chem 89: 691-700 (2014)


Article DOI: 10.1016/j.ejmech.2014.11.001
BindingDB Entry DOI: 10.7270/Q2CZ38SF
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50039139
PNG
(CHEMBL3355363)
Show SMILES COc1ccc(CCNCCCCc2cn(-c3ccc(F)cc3)c3ccccc23)cc1
Show InChI InChI=1S/C27H29FN2O/c1-31-25-15-9-21(10-16-25)17-19-29-18-5-4-6-22-20-30(24-13-11-23(28)12-14-24)27-8-3-2-7-26(22)27/h2-3,7-16,20,29H,4-6,17-19H2,1H3
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n/an/an/an/a 2.85E+3n/an/an/an/a



Universit£ degli Studi di Bari Aldo Moro

Curated by ChEMBL


Assay Description
Activity at MDR1 (unknown origin) expressed in MDCK-MDR1 cells by Calcein-AM assay


Eur J Med Chem 89: 691-700 (2014)


Article DOI: 10.1016/j.ejmech.2014.11.001
BindingDB Entry DOI: 10.7270/Q2CZ38SF
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50039124
PNG
(CHEMBL3355374)
Show SMILES COc1ccc2[C@@H](CCc2c1OC)NCCCCc1cn(-c2ccc(F)cc2)c2ccccc12
Show InChI InChI=1S/C29H31FN2O2/c1-33-28-17-15-24-25(29(28)34-2)14-16-26(24)31-18-6-5-7-20-19-32(22-12-10-21(30)11-13-22)27-9-4-3-8-23(20)27/h3-4,8-13,15,17,19,26,31H,5-7,14,16,18H2,1-2H3/t26-/m1/s1
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n/an/an/an/a 3.45E+3n/an/an/an/a



Universit£ degli Studi di Bari Aldo Moro

Curated by ChEMBL


Assay Description
Activity at MDR1 (unknown origin) expressed in MDCK-MDR1 cells by Calcein-AM assay


Eur J Med Chem 89: 691-700 (2014)


Article DOI: 10.1016/j.ejmech.2014.11.001
BindingDB Entry DOI: 10.7270/Q2CZ38SF
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50039123
PNG
(CHEMBL3355375)
Show SMILES COc1ccc2[C@H](CCc2c1OC)NCCCCc1cn(-c2ccc(F)cc2)c2ccccc12
Show InChI InChI=1S/C29H31FN2O2/c1-33-28-17-15-24-25(29(28)34-2)14-16-26(24)31-18-6-5-7-20-19-32(22-12-10-21(30)11-13-22)27-9-4-3-8-23(20)27/h3-4,8-13,15,17,19,26,31H,5-7,14,16,18H2,1-2H3/t26-/m0/s1
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n/an/an/an/a 1.34E+3n/an/an/an/a



Universit£ degli Studi di Bari Aldo Moro

Curated by ChEMBL


Assay Description
Activity at MDR1 (unknown origin) expressed in MDCK-MDR1 cells by Calcein-AM assay


Eur J Med Chem 89: 691-700 (2014)


Article DOI: 10.1016/j.ejmech.2014.11.001
BindingDB Entry DOI: 10.7270/Q2CZ38SF
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50039144
PNG
(CHEMBL3355378)
Show SMILES CCN(CCCCc1cn(-c2ccc(F)cc2)c2ccccc12)[C@H]1CCc2c1ccc(OC)c2OC
Show InChI InChI=1S/C31H35FN2O2/c1-4-33(28-18-16-27-26(28)17-19-30(35-2)31(27)36-3)20-8-7-9-22-21-34(24-14-12-23(32)13-15-24)29-11-6-5-10-25(22)29/h5-6,10-15,17,19,21,28H,4,7-9,16,18,20H2,1-3H3/t28-/m0/s1
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n/an/an/an/a 700n/an/an/an/a



Universit£ degli Studi di Bari Aldo Moro

Curated by ChEMBL


Assay Description
Activity at MDR1 (unknown origin) expressed in MDCK-MDR1 cells by Calcein-AM assay


Eur J Med Chem 89: 691-700 (2014)


Article DOI: 10.1016/j.ejmech.2014.11.001
BindingDB Entry DOI: 10.7270/Q2CZ38SF
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50039135
PNG
(CHEMBL3355367)
Show SMILES COc1ccc(CCN(C)CCCCc2cn(-c3ccc(F)cc3)c3ccccc23)cc1OC
Show InChI InChI=1S/C29H33FN2O2/c1-31(19-17-22-11-16-28(33-2)29(20-22)34-3)18-7-6-8-23-21-32(25-14-12-24(30)13-15-25)27-10-5-4-9-26(23)27/h4-5,9-16,20-21H,6-8,17-19H2,1-3H3
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n/an/an/an/a 1.35E+3n/an/an/an/a



Universit£ degli Studi di Bari Aldo Moro

Curated by ChEMBL


Assay Description
Activity at MDR1 (unknown origin) expressed in MDCK-MDR1 cells by Calcein-AM assay


Eur J Med Chem 89: 691-700 (2014)


Article DOI: 10.1016/j.ejmech.2014.11.001
BindingDB Entry DOI: 10.7270/Q2CZ38SF
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50039129
PNG
(CHEMBL3355371)
Show SMILES CCN(CCCCc1cn(-c2ccc(F)cc2)c2ccccc12)Cc1cccc(OC)c1
Show InChI InChI=1S/C28H31FN2O/c1-3-30(20-22-9-8-11-26(19-22)32-2)18-7-6-10-23-21-31(25-16-14-24(29)15-17-25)28-13-5-4-12-27(23)28/h4-5,8-9,11-17,19,21H,3,6-7,10,18,20H2,1-2H3
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n/an/an/an/a 4.58E+3n/an/an/an/a



Universit£ degli Studi di Bari Aldo Moro

Curated by ChEMBL


Assay Description
Activity at MDR1 (unknown origin) expressed in MDCK-MDR1 cells by Calcein-AM assay


Eur J Med Chem 89: 691-700 (2014)


Article DOI: 10.1016/j.ejmech.2014.11.001
BindingDB Entry DOI: 10.7270/Q2CZ38SF
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50374731
PNG
(CHEMBL260599)
Show SMILES COc1cc2CCN(CC\C=C3/CCCc4c(OC)cccc34)Cc2cc1OC
Show InChI InChI=1S/C25H31NO3/c1-27-23-11-5-9-21-18(7-4-10-22(21)23)8-6-13-26-14-12-19-15-24(28-2)25(29-3)16-20(19)17-26/h5,8-9,11,15-16H,4,6-7,10,12-14,17H2,1-3H3/b18-8+
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n/an/an/an/a 820n/an/an/an/a



Universit£ degli Studi di Bari Aldo Moro

Curated by ChEMBL


Assay Description
Activity at MDR1 (unknown origin) expressed in MDCK-MDR1 cells by Calcein-AM assay


Eur J Med Chem 89: 691-700 (2014)


Article DOI: 10.1016/j.ejmech.2014.11.001
BindingDB Entry DOI: 10.7270/Q2CZ38SF
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50039136
PNG
(CHEMBL3355366)
Show SMILES COc1ccc(CCN(C)CCCCc2cn(-c3ccc(F)cc3)c3ccccc23)cc1
Show InChI InChI=1S/C28H31FN2O/c1-30(20-18-22-10-16-26(32-2)17-11-22)19-6-5-7-23-21-31(25-14-12-24(29)13-15-25)28-9-4-3-8-27(23)28/h3-4,8-17,21H,5-7,18-20H2,1-2H3
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n/an/an/an/a 4.49E+3n/an/an/an/a



Universit£ degli Studi di Bari Aldo Moro

Curated by ChEMBL


Assay Description
Activity at MDR1 (unknown origin) expressed in MDCK-MDR1 cells by Calcein-AM assay


Eur J Med Chem 89: 691-700 (2014)


Article DOI: 10.1016/j.ejmech.2014.11.001
BindingDB Entry DOI: 10.7270/Q2CZ38SF
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50039140
PNG
(CHEMBL3355362)
Show SMILES COc1cccc(CCNCCCCc2cn(-c3ccc(F)cc3)c3ccccc23)c1
Show InChI InChI=1S/C27H29FN2O/c1-31-25-9-6-7-21(19-25)16-18-29-17-5-4-8-22-20-30(24-14-12-23(28)13-15-24)27-11-3-2-10-26(22)27/h2-3,6-7,9-15,19-20,29H,4-5,8,16-18H2,1H3
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n/an/an/an/a 7.20E+3n/an/an/an/a



Universit£ degli Studi di Bari Aldo Moro

Curated by ChEMBL


Assay Description
Activity at MDR1 (unknown origin) expressed in MDCK-MDR1 cells by Calcein-AM assay


Eur J Med Chem 89: 691-700 (2014)


Article DOI: 10.1016/j.ejmech.2014.11.001
BindingDB Entry DOI: 10.7270/Q2CZ38SF
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50039132
PNG
(CHEMBL3355369)
Show SMILES COc1ccc(CNCCCCc2cn(-c3ccc(F)cc3)c3ccccc23)cc1
Show InChI InChI=1S/C26H27FN2O/c1-30-24-15-9-20(10-16-24)18-28-17-5-4-6-21-19-29(23-13-11-22(27)12-14-23)26-8-3-2-7-25(21)26/h2-3,7-16,19,28H,4-6,17-18H2,1H3
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n/an/an/an/a 7.66E+3n/an/an/an/a



Universit£ degli Studi di Bari Aldo Moro

Curated by ChEMBL


Assay Description
Activity at MDR1 (unknown origin) expressed in MDCK-MDR1 cells by Calcein-AM assay


Eur J Med Chem 89: 691-700 (2014)


Article DOI: 10.1016/j.ejmech.2014.11.001
BindingDB Entry DOI: 10.7270/Q2CZ38SF
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50039131
PNG
(CHEMBL3355370)
Show SMILES COc1ccc(CNCCCCc2cn(-c3ccc(F)cc3)c3ccccc23)cc1OC
Show InChI InChI=1S/C27H29FN2O2/c1-31-26-15-10-20(17-27(26)32-2)18-29-16-6-5-7-21-19-30(23-13-11-22(28)12-14-23)25-9-4-3-8-24(21)25/h3-4,8-15,17,19,29H,5-7,16,18H2,1-2H3
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n/an/an/an/a 1.04E+3n/an/an/an/a



Universit£ degli Studi di Bari Aldo Moro

Curated by ChEMBL


Assay Description
Activity at MDR1 (unknown origin) expressed in MDCK-MDR1 cells by Calcein-AM assay


Eur J Med Chem 89: 691-700 (2014)


Article DOI: 10.1016/j.ejmech.2014.11.001
BindingDB Entry DOI: 10.7270/Q2CZ38SF
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50039120
PNG
(CHEMBL3355377)
Show SMILES CCN(CCCCc1cn(-c2ccc(F)cc2)c2ccccc12)[C@@H]1CCc2c1ccc(OC)c2OC
Show InChI InChI=1S/C31H35FN2O2/c1-4-33(28-18-16-27-26(28)17-19-30(35-2)31(27)36-3)20-8-7-9-22-21-34(24-14-12-23(32)13-15-24)29-11-6-5-10-25(22)29/h5-6,10-15,17,19,21,28H,4,7-9,16,18,20H2,1-3H3/t28-/m1/s1
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n/an/an/an/a 1.74E+3n/an/an/an/a



Universit£ degli Studi di Bari Aldo Moro

Curated by ChEMBL


Assay Description
Activity at MDR1 (unknown origin) expressed in MDCK-MDR1 cells by Calcein-AM assay


Eur J Med Chem 89: 691-700 (2014)


Article DOI: 10.1016/j.ejmech.2014.11.001
BindingDB Entry DOI: 10.7270/Q2CZ38SF
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50039122
PNG
(CHEMBL3355376)
Show SMILES CCN(CCCCc1cn(-c2ccc(F)cc2)c2ccccc12)C1CCc2c1ccc(OC)c2OC
Show InChI InChI=1S/C31H35FN2O2/c1-4-33(28-18-16-27-26(28)17-19-30(35-2)31(27)36-3)20-8-7-9-22-21-34(24-14-12-23(32)13-15-24)29-11-6-5-10-25(22)29/h5-6,10-15,17,19,21,28H,4,7-9,16,18,20H2,1-3H3
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n/an/an/an/a 960n/an/an/an/a



Universit£ degli Studi di Bari Aldo Moro

Curated by ChEMBL


Assay Description
Activity at MDR1 (unknown origin) expressed in MDCK-MDR1 cells by Calcein-AM assay


Eur J Med Chem 89: 691-700 (2014)


Article DOI: 10.1016/j.ejmech.2014.11.001
BindingDB Entry DOI: 10.7270/Q2CZ38SF
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50039127
PNG
(CHEMBL3352847)
Show SMILES CCN(CCCCc1cn(-c2ccc(F)cc2)c2ccccc12)Cc1ccc(OC)c(OC)c1
Show InChI InChI=1S/C29H33FN2O2/c1-4-31(20-22-12-17-28(33-2)29(19-22)34-3)18-8-7-9-23-21-32(25-15-13-24(30)14-16-25)27-11-6-5-10-26(23)27/h5-6,10-17,19,21H,4,7-9,18,20H2,1-3H3
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n/an/an/an/a 1.79E+3n/an/an/an/a



Universit£ degli Studi di Bari Aldo Moro

Curated by ChEMBL


Assay Description
Activity at MDR1 (unknown origin) expressed in MDCK-MDR1 cells by Calcein-AM assay


Eur J Med Chem 89: 691-700 (2014)


Article DOI: 10.1016/j.ejmech.2014.11.001
BindingDB Entry DOI: 10.7270/Q2CZ38SF
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%