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Compile Data Set for Download or QSAR

Found 22 hits Enz. Inhib. hit(s) with all data for entry = 50018585   
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
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50197195
PNG
(3-((2-phenethylphenoxy)methyl)pyridine | 3-{[2-(2-...)
Show SMILES C(Cc1ccccc1OCc1cccnc1)c1ccccc1
Show InChI InChI=1S/C20H19NO/c1-2-7-17(8-3-1)12-13-19-10-4-5-11-20(19)22-16-18-9-6-14-21-15-18/h1-11,14-15H,12-13,16H2
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5.00E+3n/an/an/an/an/an/an/an/a



Università degli Studi di Bari

Curated by ChEMBL


Assay Description
Binding affinity to D2 receptor


J Med Chem 49: 6607-13 (2006)


Article DOI: 10.1021/jm060639z
BindingDB Entry DOI: 10.7270/Q2HQ3ZJD
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50197201
PNG
(1-(2-(benzyloxy)phenethyl)-3-methoxybenzene | 1-(b...)
Show SMILES COc1cccc(CCc2ccccc2OCc2ccccc2)c1
Show InChI InChI=1S/C22H22O2/c1-23-21-12-7-10-18(16-21)14-15-20-11-5-6-13-22(20)24-17-19-8-3-2-4-9-19/h2-13,16H,14-15,17H2,1H3
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5.00E+3n/an/an/an/an/an/an/an/a



Università degli Studi di Bari

Curated by ChEMBL


Assay Description
Binding affinity to D2 receptor


J Med Chem 49: 6607-13 (2006)


Article DOI: 10.1021/jm060639z
BindingDB Entry DOI: 10.7270/Q2HQ3ZJD
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))
BDBM50197200
PNG
(2-((2-(3-methoxyphenethyl)phenoxy)methyl)pyridine ...)
Show SMILES COc1cccc(CCc2ccccc2OCc2ccccn2)c1
Show InChI InChI=1S/C21H21NO2/c1-23-20-10-6-7-17(15-20)12-13-18-8-2-3-11-21(18)24-16-19-9-4-5-14-22-19/h2-11,14-15H,12-13,16H2,1H3
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5.00E+3n/an/an/an/an/an/an/an/a



Università degli Studi di Bari

Curated by ChEMBL


Assay Description
Binding affinity to 5HT1A receptor


J Med Chem 49: 6607-13 (2006)


Article DOI: 10.1021/jm060639z
BindingDB Entry DOI: 10.7270/Q2HQ3ZJD
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50197197
PNG
(2-((2-phenethylphenoxy)methyl)pyridine | 2-{[2-(2-...)
Show SMILES C(Cc1ccccc1OCc1ccccn1)c1ccccc1
Show InChI InChI=1S/C20H19NO/c1-2-8-17(9-3-1)13-14-18-10-4-5-12-20(18)22-16-19-11-6-7-15-21-19/h1-12,15H,13-14,16H2
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5.00E+3n/an/an/an/an/an/an/an/a



Università degli Studi di Bari

Curated by ChEMBL


Assay Description
Binding affinity to D2 receptor


J Med Chem 49: 6607-13 (2006)


Article DOI: 10.1021/jm060639z
BindingDB Entry DOI: 10.7270/Q2HQ3ZJD
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))
BDBM50197199
PNG
(1-(benzyloxy)-2-(2-phenylethyl)benzene | 1-(benzyl...)
Show SMILES C(Cc1ccccc1OCc1ccccc1)c1ccccc1
Show InChI InChI=1S/C21H20O/c1-3-9-18(10-4-1)15-16-20-13-7-8-14-21(20)22-17-19-11-5-2-6-12-19/h1-14H,15-17H2
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5.00E+3n/an/an/an/an/an/an/an/a



Università degli Studi di Bari

Curated by ChEMBL


Assay Description
Binding affinity to 5HT1A receptor


J Med Chem 49: 6607-13 (2006)


Article DOI: 10.1021/jm060639z
BindingDB Entry DOI: 10.7270/Q2HQ3ZJD
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))
BDBM50197195
PNG
(3-((2-phenethylphenoxy)methyl)pyridine | 3-{[2-(2-...)
Show SMILES C(Cc1ccccc1OCc1cccnc1)c1ccccc1
Show InChI InChI=1S/C20H19NO/c1-2-7-17(8-3-1)12-13-19-10-4-5-11-20(19)22-16-18-9-6-14-21-15-18/h1-11,14-15H,12-13,16H2
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5.00E+3n/an/an/an/an/an/an/an/a



Università degli Studi di Bari

Curated by ChEMBL


Assay Description
Binding affinity to 5HT1A receptor


J Med Chem 49: 6607-13 (2006)


Article DOI: 10.1021/jm060639z
BindingDB Entry DOI: 10.7270/Q2HQ3ZJD
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))
BDBM50197198
PNG
(1-(2-(3-methoxybenzyloxy)phenethyl)-3-methoxybenze...)
Show SMILES COc1cccc(CCc2ccccc2OCc2cccc(OC)c2)c1
Show InChI InChI=1S/C23H24O3/c1-24-21-10-5-7-18(15-21)13-14-20-9-3-4-12-23(20)26-17-19-8-6-11-22(16-19)25-2/h3-12,15-16H,13-14,17H2,1-2H3
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5.00E+3n/an/an/an/an/an/an/an/a



Università degli Studi di Bari

Curated by ChEMBL


Assay Description
Binding affinity to 5HT1A receptor


J Med Chem 49: 6607-13 (2006)


Article DOI: 10.1021/jm060639z
BindingDB Entry DOI: 10.7270/Q2HQ3ZJD
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))
BDBM50197201
PNG
(1-(2-(benzyloxy)phenethyl)-3-methoxybenzene | 1-(b...)
Show SMILES COc1cccc(CCc2ccccc2OCc2ccccc2)c1
Show InChI InChI=1S/C22H22O2/c1-23-21-12-7-10-18(16-21)14-15-20-11-5-6-13-22(20)24-17-19-8-3-2-4-9-19/h2-13,16H,14-15,17H2,1H3
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5.00E+3n/an/an/an/an/an/an/an/a



Università degli Studi di Bari

Curated by ChEMBL


Assay Description
Binding affinity to 5HT1A receptor


J Med Chem 49: 6607-13 (2006)


Article DOI: 10.1021/jm060639z
BindingDB Entry DOI: 10.7270/Q2HQ3ZJD
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))
BDBM50197197
PNG
(2-((2-phenethylphenoxy)methyl)pyridine | 2-{[2-(2-...)
Show SMILES C(Cc1ccccc1OCc1ccccn1)c1ccccc1
Show InChI InChI=1S/C20H19NO/c1-2-8-17(9-3-1)13-14-18-10-4-5-12-20(18)22-16-19-11-6-7-15-21-19/h1-12,15H,13-14,16H2
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5.00E+3n/an/an/an/an/an/an/an/a



Università degli Studi di Bari

Curated by ChEMBL


Assay Description
Binding affinity to 5HT1A receptor


J Med Chem 49: 6607-13 (2006)


Article DOI: 10.1021/jm060639z
BindingDB Entry DOI: 10.7270/Q2HQ3ZJD
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))
BDBM50197196
PNG
(3-((2-(3-methoxyphenethyl)phenoxy)methyl)pyridine ...)
Show SMILES COc1cccc(CCc2ccccc2OCc2cccnc2)c1
Show InChI InChI=1S/C21H21NO2/c1-23-20-9-4-6-17(14-20)11-12-19-8-2-3-10-21(19)24-16-18-7-5-13-22-15-18/h2-10,13-15H,11-12,16H2,1H3
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5.00E+3n/an/an/an/an/an/an/an/a



Università degli Studi di Bari

Curated by ChEMBL


Assay Description
Binding affinity to 5HT1A receptor


J Med Chem 49: 6607-13 (2006)


Article DOI: 10.1021/jm060639z
BindingDB Entry DOI: 10.7270/Q2HQ3ZJD
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50197198
PNG
(1-(2-(3-methoxybenzyloxy)phenethyl)-3-methoxybenze...)
Show SMILES COc1cccc(CCc2ccccc2OCc2cccc(OC)c2)c1
Show InChI InChI=1S/C23H24O3/c1-24-21-10-5-7-18(15-21)13-14-20-9-3-4-12-23(20)26-17-19-8-6-11-22(16-19)25-2/h3-12,15-16H,13-14,17H2,1-2H3
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5.00E+3n/an/an/an/an/an/an/an/a



Università degli Studi di Bari

Curated by ChEMBL


Assay Description
Binding affinity to D2 receptor


J Med Chem 49: 6607-13 (2006)


Article DOI: 10.1021/jm060639z
BindingDB Entry DOI: 10.7270/Q2HQ3ZJD
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50197199
PNG
(1-(benzyloxy)-2-(2-phenylethyl)benzene | 1-(benzyl...)
Show SMILES C(Cc1ccccc1OCc1ccccc1)c1ccccc1
Show InChI InChI=1S/C21H20O/c1-3-9-18(10-4-1)15-16-20-13-7-8-14-21(20)22-17-19-11-5-2-6-12-19/h1-14H,15-17H2
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5.00E+3n/an/an/an/an/an/an/an/a



Università degli Studi di Bari

Curated by ChEMBL


Assay Description
Binding affinity to D2 receptor


J Med Chem 49: 6607-13 (2006)


Article DOI: 10.1021/jm060639z
BindingDB Entry DOI: 10.7270/Q2HQ3ZJD
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50197200
PNG
(2-((2-(3-methoxyphenethyl)phenoxy)methyl)pyridine ...)
Show SMILES COc1cccc(CCc2ccccc2OCc2ccccn2)c1
Show InChI InChI=1S/C21H21NO2/c1-23-20-10-6-7-17(15-20)12-13-18-8-2-3-11-21(18)24-16-19-9-4-5-14-22-19/h2-11,14-15H,12-13,16H2,1H3
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5.00E+3n/an/an/an/an/an/an/an/a



Università degli Studi di Bari

Curated by ChEMBL


Assay Description
Binding affinity to D2 receptor


J Med Chem 49: 6607-13 (2006)


Article DOI: 10.1021/jm060639z
BindingDB Entry DOI: 10.7270/Q2HQ3ZJD
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50197196
PNG
(3-((2-(3-methoxyphenethyl)phenoxy)methyl)pyridine ...)
Show SMILES COc1cccc(CCc2ccccc2OCc2cccnc2)c1
Show InChI InChI=1S/C21H21NO2/c1-23-20-9-4-6-17(14-20)11-12-19-8-2-3-10-21(19)24-16-18-7-5-13-22-15-18/h2-10,13-15H,11-12,16H2,1H3
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5.00E+3n/an/an/an/an/an/an/an/a



Università degli Studi di Bari

Curated by ChEMBL


Assay Description
Binding affinity to D2 receptor


J Med Chem 49: 6607-13 (2006)


Article DOI: 10.1021/jm060639z
BindingDB Entry DOI: 10.7270/Q2HQ3ZJD
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Homo sapiens (Human))
BDBM50197201
PNG
(1-(2-(benzyloxy)phenethyl)-3-methoxybenzene | 1-(b...)
Show SMILES COc1cccc(CCc2ccccc2OCc2ccccc2)c1
Show InChI InChI=1S/C22H22O2/c1-23-21-12-7-10-18(16-21)14-15-20-11-5-6-13-22(20)24-17-19-8-3-2-4-9-19/h2-13,16H,14-15,17H2,1H3
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n/an/an/an/a 9.28E+4n/an/an/an/a



Università degli Studi di Bari

Curated by ChEMBL


Assay Description
Inhibition of Pgp measured as inhibition of [3H]vinblastine basolateral to apical transport in Caco-2 cells


J Med Chem 49: 6607-13 (2006)


Article DOI: 10.1021/jm060639z
BindingDB Entry DOI: 10.7270/Q2HQ3ZJD
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Homo sapiens (Human))
BDBM50206310
PNG
(5-Methoxy-9-oxo-9,10-dihydro-acridine-4-carboxylic...)
Show SMILES COc1cc2CCN(CCc3ccc(NC(=O)c4cccc5c4[nH]c4c(OC)cccc4c5=O)cc3)Cc2cc1OC
Show InChI InChI=1S/C34H33N3O5/c1-40-28-9-5-7-26-32(28)36-31-25(33(26)38)6-4-8-27(31)34(39)35-24-12-10-21(11-13-24)14-16-37-17-15-22-18-29(41-2)30(42-3)19-23(22)20-37/h4-13,18-19H,14-17,20H2,1-3H3,(H,35,39)(H,36,38)
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n/an/an/an/a 2.00E+3n/an/an/an/a



Università degli Studi di Bari

Curated by ChEMBL


Assay Description
Inhibition of Pgp measured as inhibition of [3H]vinblastine basolateral to apical transport in Caco-2 cells


J Med Chem 49: 6607-13 (2006)


Article DOI: 10.1021/jm060639z
BindingDB Entry DOI: 10.7270/Q2HQ3ZJD
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
ATP-dependent translocase ABCB1


(Homo sapiens (Human))
BDBM50197197
PNG
(2-((2-phenethylphenoxy)methyl)pyridine | 2-{[2-(2-...)
Show SMILES C(Cc1ccccc1OCc1ccccn1)c1ccccc1
Show InChI InChI=1S/C20H19NO/c1-2-8-17(9-3-1)13-14-18-10-4-5-12-20(18)22-16-19-11-6-7-15-21-19/h1-12,15H,13-14,16H2
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n/an/an/an/a 1.00E+5n/an/an/an/a



Università degli Studi di Bari

Curated by ChEMBL


Assay Description
Inhibition of Pgp measured as inhibition of [3H]vinblastine basolateral to apical transport in Caco-2 cells


J Med Chem 49: 6607-13 (2006)


Article DOI: 10.1021/jm060639z
BindingDB Entry DOI: 10.7270/Q2HQ3ZJD
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Homo sapiens (Human))
BDBM50197198
PNG
(1-(2-(3-methoxybenzyloxy)phenethyl)-3-methoxybenze...)
Show SMILES COc1cccc(CCc2ccccc2OCc2cccc(OC)c2)c1
Show InChI InChI=1S/C23H24O3/c1-24-21-10-5-7-18(15-21)13-14-20-9-3-4-12-23(20)26-17-19-8-6-11-22(16-19)25-2/h3-12,15-16H,13-14,17H2,1-2H3
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n/an/an/an/a 1.72E+4n/an/an/an/a



Università degli Studi di Bari

Curated by ChEMBL


Assay Description
Inhibition of Pgp measured as inhibition of [3H]vinblastine basolateral to apical transport in Caco-2 cells


J Med Chem 49: 6607-13 (2006)


Article DOI: 10.1021/jm060639z
BindingDB Entry DOI: 10.7270/Q2HQ3ZJD
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Homo sapiens (Human))
BDBM50197200
PNG
(2-((2-(3-methoxyphenethyl)phenoxy)methyl)pyridine ...)
Show SMILES COc1cccc(CCc2ccccc2OCc2ccccn2)c1
Show InChI InChI=1S/C21H21NO2/c1-23-20-10-6-7-17(15-20)12-13-18-8-2-3-11-21(18)24-16-19-9-4-5-14-22-19/h2-11,14-15H,12-13,16H2,1H3
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n/an/an/an/a 2.76E+4n/an/an/an/a



Università degli Studi di Bari

Curated by ChEMBL


Assay Description
Inhibition of Pgp measured as inhibition of [3H]vinblastine basolateral to apical transport in Caco-2 cells


J Med Chem 49: 6607-13 (2006)


Article DOI: 10.1021/jm060639z
BindingDB Entry DOI: 10.7270/Q2HQ3ZJD
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Homo sapiens (Human))
BDBM50197195
PNG
(3-((2-phenethylphenoxy)methyl)pyridine | 3-{[2-(2-...)
Show SMILES C(Cc1ccccc1OCc1cccnc1)c1ccccc1
Show InChI InChI=1S/C20H19NO/c1-2-7-17(8-3-1)12-13-19-10-4-5-11-20(19)22-16-18-9-6-14-21-15-18/h1-11,14-15H,12-13,16H2
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n/an/an/an/a 1.25E+5n/an/an/an/a



Università degli Studi di Bari

Curated by ChEMBL


Assay Description
Inhibition of Pgp measured as inhibition of [3H]vinblastine basolateral to apical transport in Caco-2 cells


J Med Chem 49: 6607-13 (2006)


Article DOI: 10.1021/jm060639z
BindingDB Entry DOI: 10.7270/Q2HQ3ZJD
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Homo sapiens (Human))
BDBM50411102
PNG
(CHEMBL384538)
Show SMILES CCCC[C@H]1[C@H](C[C@@H](C)[C@H]2CC[C@H]3\C(CCC[C@]23C)=C\C=C2\C[C@@H](O)[C@H](C)[C@H](O)C2=C)OC(=O)C1=C
Show InChI InChI=1S/C32H48O4/c1-7-8-11-25-21(4)31(35)36-29(25)17-19(2)26-14-15-27-23(10-9-16-32(26,27)6)12-13-24-18-28(33)22(5)30(34)20(24)3/h12-13,19,22,25-30,33-34H,3-4,7-11,14-18H2,1-2,5-6H3/b23-12+,24-13-/t19-,22+,25-,26-,27+,28-,29+,30-,32-/m1/s1
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n/an/an/an/a 9.56E+4n/an/an/an/a



Università degli Studi di Bari

Curated by ChEMBL


Assay Description
Inhibition of Pgp measured as inhibition of [3H]vinblastine basolateral to apical transport in Caco-2 cells


J Med Chem 49: 6607-13 (2006)


Article DOI: 10.1021/jm060639z
BindingDB Entry DOI: 10.7270/Q2HQ3ZJD
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Homo sapiens (Human))
BDBM50338982
PNG
((R)-5-((3,4-dimethoxyphenethyl)(methyl)amino)-2-(3...)
Show SMILES COc1ccc(CCN(C)CCC[C@@](C#N)(C(C)C)c2ccc(OC)c(OC)c2)cc1OC |r|
Show InChI InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3/t27-/m1/s1
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Article
PubMed
n/an/an/an/a 2.00E+4n/an/an/an/a



Università degli Studi di Bari

Curated by ChEMBL


Assay Description
Inhibition of Pgp measured as inhibition of [3H]vinblastine basolateral to apical transport in Caco-2 cells


J Med Chem 49: 6607-13 (2006)


Article DOI: 10.1021/jm060639z
BindingDB Entry DOI: 10.7270/Q2HQ3ZJD
More data for this
Ligand-Target Pair