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PubMed code 11231118

Compile data set for download or QSAR
Found 8 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
ATP-dependent translocase ABCB1


(Homo sapiens (Human))		BDBM50420234
PNG
(CHEMBL2074921)
Show SMILES Clc1ccc(Cc2nn(C3CCCNCC3)c(=O)c3ccccc23)cc1
Show InChI InChI=1S/C21H22ClN3O/c22-16-9-7-15(8-10-16)14-20-18-5-1-2-6-19(18)21(26)25(24-20)17-4-3-12-23-13-11-17/h1-2,5-10,17,23H,3-4,11-14H2
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n/an/a 1.18E+4n/an/an/an/an/an/a



Kanazawa University

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: inhibition of Daunorubicin transepithelial transport (basal to apical) (Daunorubicin: 0.035 uM) in MDR1-expressing LLC-PK1 cells

Eur J Pharm Sci 12: 505-13 (2001)


BindingDB Entry DOI: 10.7270/Q2JH3NG1
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Homo sapiens (Human))		BDBM18958
PNG
((2-{4-[(2-butyl-1-benzofuran-3-yl)carbonyl]-2,6-di...)
Show SMILES CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCNCC)c(I)c1
Show InChI InChI=1S/C23H25I2NO3/c1-3-5-9-20-21(16-8-6-7-10-19(16)29-20)22(27)15-13-17(24)23(18(25)14-15)28-12-11-26-4-2/h6-8,10,13-14,26H,3-5,9,11-12H2,1-2H3
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n/an/a 1.54E+4n/an/an/an/an/an/a



Kanazawa University

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: inhibition of Daunorubicin transepithelial transport (basal to apical) (Daunorubicin: 0.035 uM) in MDR1-expressing LLC-PK1 cells

Eur J Pharm Sci 12: 505-13 (2001)


BindingDB Entry DOI: 10.7270/Q2JH3NG1
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Homo sapiens (Human))		BDBM50341448
PNG
(4-(4-Chloro-benzyl)-2-(1-methyl-azepan-4-yl)-2H-ph...)
Show SMILES CN1CCCC(CC1)n1nc(Cc2ccc(Cl)cc2)c2ccccc2c1=O
Show InChI InChI=1S/C22H24ClN3O/c1-25-13-4-5-18(12-14-25)26-22(27)20-7-3-2-6-19(20)21(24-26)15-16-8-10-17(23)11-9-16/h2-3,6-11,18H,4-5,12-15H2,1H3
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n/an/a 1.60E+4n/an/an/an/an/an/a



Kanazawa University

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: inhibition of Daunorubicin transepithelial transport (basal to apical) (Daunorubicin: 0.035 uM) in MDR1-expressing LLC-PK1 cells

Eur J Pharm Sci 12: 505-13 (2001)


BindingDB Entry DOI: 10.7270/Q2JH3NG1
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Homo sapiens (Human))		BDBM18957
PNG
((2-{4-[(2-butyl-1-benzofuran-3-yl)carbonyl]-2,6-di...)
Show SMILES CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCN(CC)CC)c(I)c1
Show InChI InChI=1S/C25H29I2NO3/c1-4-7-11-22-23(18-10-8-9-12-21(18)31-22)24(29)17-15-19(26)25(20(27)16-17)30-14-13-28(5-2)6-3/h8-10,12,15-16H,4-7,11,13-14H2,1-3H3
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n/an/a 2.25E+4n/an/an/an/an/an/a



Kanazawa University

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: inhibition of Daunorubicin transepithelial transport (basal to apical) (Daunorubicin: 0.035 uM) in MDR1-expressing LLC-PK1 cells

Eur J Pharm Sci 12: 505-13 (2001)


BindingDB Entry DOI: 10.7270/Q2JH3NG1
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Homo sapiens (Human))		BDBM18958
PNG
((2-{4-[(2-butyl-1-benzofuran-3-yl)carbonyl]-2,6-di...)
Show SMILES CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCNCC)c(I)c1
Show InChI InChI=1S/C23H25I2NO3/c1-3-5-9-20-21(16-8-6-7-10-19(16)29-20)22(27)15-13-17(24)23(18(25)14-15)28-12-11-26-4-2/h6-8,10,13-14,26H,3-5,9,11-12H2,1-2H3
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n/an/a 2.52E+4n/an/an/an/an/an/a



Kanazawa University

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: inhibition of Digoxin transepithelial transport (basal to apical) (Digoxin: 0.025 uM) in MDR1-expressing LLC-PK1 cells

Eur J Pharm Sci 12: 505-13 (2001)


BindingDB Entry DOI: 10.7270/Q2JH3NG1
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Homo sapiens (Human))		BDBM50341448
PNG
(4-(4-Chloro-benzyl)-2-(1-methyl-azepan-4-yl)-2H-ph...)
Show SMILES CN1CCCC(CC1)n1nc(Cc2ccc(Cl)cc2)c2ccccc2c1=O
Show InChI InChI=1S/C22H24ClN3O/c1-25-13-4-5-18(12-14-25)26-22(27)20-7-3-2-6-19(20)21(24-26)15-16-8-10-17(23)11-9-16/h2-3,6-11,18H,4-5,12-15H2,1H3
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n/an/a 3.00E+4n/an/an/an/an/an/a



Kanazawa University

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: inhibition of Digoxin transepithelial transport (basal to apical) (Digoxin: 0.025 uM) in MDR1-expressing LLC-PK1 cells

Eur J Pharm Sci 12: 505-13 (2001)


BindingDB Entry DOI: 10.7270/Q2JH3NG1
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Homo sapiens (Human))		BDBM50420234
PNG
(CHEMBL2074921)
Show SMILES Clc1ccc(Cc2nn(C3CCCNCC3)c(=O)c3ccccc23)cc1
Show InChI InChI=1S/C21H22ClN3O/c22-16-9-7-15(8-10-16)14-20-18-5-1-2-6-19(18)21(26)25(24-20)17-4-3-12-23-13-11-17/h1-2,5-10,17,23H,3-4,11-14H2
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n/an/a 4.18E+4n/an/an/an/an/an/a



Kanazawa University

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: inhibition of Digoxin transepithelial transport (basal to apical) (Digoxin: 0.025 uM) in MDR1-expressing LLC-PK1 cells

Eur J Pharm Sci 12: 505-13 (2001)


BindingDB Entry DOI: 10.7270/Q2JH3NG1
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Homo sapiens (Human))		BDBM18957
PNG
((2-{4-[(2-butyl-1-benzofuran-3-yl)carbonyl]-2,6-di...)
Show SMILES CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCN(CC)CC)c(I)c1
Show InChI InChI=1S/C25H29I2NO3/c1-4-7-11-22-23(18-10-8-9-12-21(18)31-22)24(29)17-15-19(26)25(20(27)16-17)30-14-13-28(5-2)6-3/h8-10,12,15-16H,4-7,11,13-14H2,1-3H3
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n/an/a 4.56E+4n/an/an/an/an/an/a



Kanazawa University

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: inhibition of Digoxin transepithelial transport (basal to apical) (Digoxin: 0.025 uM) in MDR1-expressing LLC-PK1 cells

Eur J Pharm Sci 12: 505-13 (2001)


BindingDB Entry DOI: 10.7270/Q2JH3NG1
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%