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Compile Data Set for Download or QSAR

Found 240 hits Enz. Inhib. hit(s) with Target = 'P-glycoprotein 1 and 3 (MDR1a/MDR1b)'   
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
P-glycoprotein (P-gp)


(Mus musculus (Mouse))
BDBM50095341
PNG
(3,5,7-Trihydroxy-2-(4-octyl-phenyl)-chromen-4-one ...)
Show SMILES CCCCCCCCc1ccc(cc1)-c1oc2cc(O)cc(O)c2c(=O)c1O
Show InChI InChI=1S/C23H26O5/c1-2-3-4-5-6-7-8-15-9-11-16(12-10-15)23-22(27)21(26)20-18(25)13-17(24)14-19(20)28-23/h9-14,24-25,27H,2-8H2,1H3
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n/an/an/a 57n/an/an/an/an/a



Département de Pharmacochimie Moléculaire UMR-CNRS 5063

Curated by ChEMBL


Assay Description
Binding affinity of the compound to nucleotide-binding domain (NBD2) of P-Glycoprotein


Bioorg Med Chem Lett 11: 75-7 (2001)


Article DOI: 10.1016/s0960-894x(00)00595-3
BindingDB Entry DOI: 10.7270/Q2T43SC1
More data for this
Ligand-Target Pair
P-glycoprotein (P-gp)


(Mus musculus (Mouse))
BDBM50084981
PNG
(8-((E)-3,7-Dimethyl-octa-2,6-dienyl)-3,5,7-trihydr...)
Show SMILES COc1cc(ccc1O)C1Oc2cc(ccc2OC1CO)-c1oc2c(C\C=C(/C)CCC=C(C)C)c(O)cc(O)c2c(=O)c1O
Show InChI InChI=1/C35H36O10/c1-18(2)6-5-7-19(3)8-11-22-24(38)16-25(39)30-31(40)32(41)34(45-35(22)30)21-10-13-26-28(15-21)44-33(29(17-36)43-26)20-9-12-23(37)27(14-20)42-4/h6,8-10,12-16,29,33,36-39,41H,5,7,11,17H2,1-4H3/b19-8+
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n/an/an/a 120n/an/an/an/an/a



Universit£ Claude Bernard Lyon 1

Curated by ChEMBL


Assay Description
Compound was tested for the binding affinity towards recombinant NBD2 C-terminal cytotoxic nucleotide-binding domain of mouse P-Glycoprotein


Bioorg Med Chem Lett 10: 157-60 (2000)


Article DOI: 10.1016/s0960-894x(99)00636-8
BindingDB Entry DOI: 10.7270/Q2DR2W1W
More data for this
Ligand-Target Pair
P-glycoprotein (P-gp)


(Mus musculus (Mouse))
BDBM50084975
PNG
(6-((E)-3,7-Dimethyl-octa-2,6-dienyl)-3,5,7-trihydr...)
Show SMILES COc1cc(ccc1O)C1Oc2cc(ccc2OC1CO)-c1oc2cc(O)c(C\C=C(/C)CCC=C(C)C)c(O)c2c(=O)c1O
Show InChI InChI=1/C35H36O10/c1-18(2)6-5-7-19(3)8-11-22-24(38)16-28-30(31(22)39)32(40)33(41)35(45-28)21-10-13-25-27(15-21)44-34(29(17-36)43-25)20-9-12-23(37)26(14-20)42-4/h6,8-10,12-16,29,34,36-39,41H,5,7,11,17H2,1-4H3/b19-8+
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n/an/an/a 180n/an/an/an/an/a



Universit£ Claude Bernard Lyon 1

Curated by ChEMBL


Assay Description
Compound was tested for the binding affinity towards recombinant NBD2 C-terminal cytotoxic nucleotide-binding domain of mouse P-Glycoprotein


Bioorg Med Chem Lett 10: 157-60 (2000)


Article DOI: 10.1016/s0960-894x(99)00636-8
BindingDB Entry DOI: 10.7270/Q2DR2W1W
More data for this
Ligand-Target Pair
P-glycoprotein (P-gp)


(Mus musculus (Mouse))
BDBM50084977
PNG
(3,5,7-Trihydroxy-2-[3-(4-hydroxy-3-methoxy-phenyl)...)
Show SMILES COc1cc(ccc1O)C1Oc2cc(ccc2OC1CO)-c1oc2c(CC=C(C)C)c(O)cc(O)c2c(=O)c1O
Show InChI InChI=1/C30H28O10/c1-14(2)4-7-17-19(33)12-20(34)25-26(35)27(36)29(40-30(17)25)16-6-9-21-23(11-16)39-28(24(13-31)38-21)15-5-8-18(32)22(10-15)37-3/h4-6,8-12,24,28,31-34,36H,7,13H2,1-3H3
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n/an/an/a 250n/an/an/an/an/a



Universit£ Claude Bernard Lyon 1

Curated by ChEMBL


Assay Description
Compound was tested for the binding affinity towards recombinant NBD2 C-terminal cytotoxic nucleotide-binding domain of mouse P-Glycoprotein


Bioorg Med Chem Lett 10: 157-60 (2000)


Article DOI: 10.1016/s0960-894x(99)00636-8
BindingDB Entry DOI: 10.7270/Q2DR2W1W
More data for this
Ligand-Target Pair
P-glycoprotein (P-gp)


(Mus musculus (Mouse))
BDBM50084976
PNG
(3,5,7-Trihydroxy-2-[3-(4-hydroxy-3-methoxy-phenyl)...)
Show SMILES COc1cc(ccc1O)C1Oc2cc(ccc2OC1CO)-c1oc2cc(O)c(CC=C(C)C)c(O)c2c(=O)c1O
Show InChI InChI=1/C30H28O10/c1-14(2)4-7-17-19(33)12-23-25(26(17)34)27(35)28(36)30(40-23)16-6-9-20-22(11-16)39-29(24(13-31)38-20)15-5-8-18(32)21(10-15)37-3/h4-6,8-12,24,29,31-34,36H,7,13H2,1-3H3
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n/an/an/a 370n/an/an/an/an/a



Universit£ Claude Bernard Lyon 1

Curated by ChEMBL


Assay Description
Compound was tested for the binding affinity towards recombinant NBD2 C-terminal cytotoxic nucleotide-binding domain of mouse P-Glycoprotein


Bioorg Med Chem Lett 10: 157-60 (2000)


Article DOI: 10.1016/s0960-894x(99)00636-8
BindingDB Entry DOI: 10.7270/Q2DR2W1W
More data for this
Ligand-Target Pair
P-glycoprotein (P-gp)


(Mus musculus (Mouse))
BDBM50095339
PNG
(3,5,7-Trihydroxy-2-(4-iodo-phenyl)-chromen-4-one |...)
Show SMILES Oc1cc(O)c2c(c1)oc(c(O)c2=O)-c1ccc(I)cc1
Show InChI InChI=1S/C15H9IO5/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,17-18,20H
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n/an/an/a 1.06E+3n/an/an/an/an/a



Département de Pharmacochimie Moléculaire UMR-CNRS 5063

Curated by ChEMBL


Assay Description
Binding affinity of the compound to nucleotide-binding domain (NBD2) of P-Glycoprotein


Bioorg Med Chem Lett 11: 75-7 (2001)


Article DOI: 10.1016/s0960-894x(00)00595-3
BindingDB Entry DOI: 10.7270/Q2T43SC1
More data for this
Ligand-Target Pair
P-glycoprotein (P-gp)


(Mus musculus (Mouse))
BDBM50095338
PNG
(2-(4-Benzhydryl-phenyl)-3,5,7-trihydroxy-chromen-4...)
Show SMILES Oc1cc2oc(-c3ccc(cc3)C(c3ccccc3)c3ccccc3)c(O)c(O)c2c(=O)c1
Show InChI InChI=1S/C28H20O5/c29-21-15-22(30)25-23(16-21)33-28(27(32)26(25)31)20-13-11-19(12-14-20)24(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-16,24,29,31-32H
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n/an/an/a 2.00E+3n/an/an/an/an/a



Département de Pharmacochimie Moléculaire UMR-CNRS 5063

Curated by ChEMBL


Assay Description
Binding affinity of the compound to nucleotide-binding domain (NBD2) of P-Glycoprotein


Bioorg Med Chem Lett 11: 75-7 (2001)


Article DOI: 10.1016/s0960-894x(00)00595-3
BindingDB Entry DOI: 10.7270/Q2T43SC1
More data for this
Ligand-Target Pair
P-glycoprotein (P-gp)


(Mus musculus (Mouse))
BDBM50084979
PNG
(3,5,7-Trihydroxy-2-[3-(4-hydroxy-3-methoxy-phenyl)...)
Show SMILES COc1cc(ccc1O)C1Oc2cc(ccc2OC1CO)-c1oc2cc(O)cc(=O)c2c(O)c1O
Show InChI InChI=1/C25H20O10/c1-32-17-6-11(2-4-14(17)28)24-20(10-26)33-16-5-3-12(7-18(16)34-24)25-23(31)22(30)21-15(29)8-13(27)9-19(21)35-25/h2-9,20,24,26-28,30-31H,10H2,1H3
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n/an/an/a 2.20E+3n/an/an/an/an/a



Universit£ Claude Bernard Lyon 1

Curated by ChEMBL


Assay Description
Compound was tested for the binding affinity towards recombinant NBD2 C-terminal cytotoxic nucleotide-binding domain of mouse P-Glycoprotein


Bioorg Med Chem Lett 10: 157-60 (2000)


Article DOI: 10.1016/s0960-894x(99)00636-8
BindingDB Entry DOI: 10.7270/Q2DR2W1W
More data for this
Ligand-Target Pair
P-glycoprotein (P-gp)


(Mus musculus (Mouse))
BDBM50095342
PNG
(2-(2,4-Dichloro-phenyl)-3,5,7-trihydroxy-chromen-4...)
Show SMILES Oc1cc(O)c2c(c1)oc(c(O)c2=O)-c1ccc(Cl)cc1Cl
Show InChI InChI=1S/C15H8Cl2O5/c16-6-1-2-8(9(17)3-6)15-14(21)13(20)12-10(19)4-7(18)5-11(12)22-15/h1-5,18-19,21H
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n/an/an/a 4.00E+3n/an/an/an/an/a



Département de Pharmacochimie Moléculaire UMR-CNRS 5063

Curated by ChEMBL


Assay Description
Binding affinity of the compound to nucleotide-binding domain (NBD2) of P-Glycoprotein


Bioorg Med Chem Lett 11: 75-7 (2001)


Article DOI: 10.1016/s0960-894x(00)00595-3
BindingDB Entry DOI: 10.7270/Q2T43SC1
More data for this
Ligand-Target Pair
P-glycoprotein (P-gp)


(Mus musculus (Mouse))
BDBM50084978
PNG
(3,5,7-trihydroxy-2-(4-methoxyphenyl)-4H-chromen-4-...)
Show SMILES COc1ccc(cc1)-c1oc2cc(O)cc(O)c2c(=O)c1O
Show InChI InChI=1S/C16H12O6/c1-21-10-4-2-8(3-5-10)16-15(20)14(19)13-11(18)6-9(17)7-12(13)22-16/h2-7,17-18,20H,1H3
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n/an/an/a 4.50E+3n/an/an/an/an/a



Universit£ Claude Bernard Lyon 1

Curated by ChEMBL


Assay Description
Compound was tested for the binding affinity towards recombinant NBD2 C-terminal cytotoxic nucleotide-binding domain of mouse P-Glycoprotein


Bioorg Med Chem Lett 10: 157-60 (2000)


Article DOI: 10.1016/s0960-894x(99)00636-8
BindingDB Entry DOI: 10.7270/Q2DR2W1W
More data for this
Ligand-Target Pair
P-glycoprotein (P-gp)


(Mus musculus (Mouse))
BDBM50084978
PNG
(3,5,7-trihydroxy-2-(4-methoxyphenyl)-4H-chromen-4-...)
Show SMILES COc1ccc(cc1)-c1oc2cc(O)cc(O)c2c(=O)c1O
Show InChI InChI=1S/C16H12O6/c1-21-10-4-2-8(3-5-10)16-15(20)14(19)13-11(18)6-9(17)7-12(13)22-16/h2-7,17-18,20H,1H3
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n/an/an/a 5.00E+3n/an/an/an/an/a



Département de Pharmacochimie Moléculaire UMR-CNRS 5063

Curated by ChEMBL


Assay Description
Binding affinity of the compound to nucleotide-binding domain (NBD2) of P-Glycoprotein


Bioorg Med Chem Lett 11: 75-7 (2001)


Article DOI: 10.1016/s0960-894x(00)00595-3
BindingDB Entry DOI: 10.7270/Q2T43SC1
More data for this
Ligand-Target Pair
P-glycoprotein (P-gp)


(Mus musculus (Mouse))
BDBM50049391
PNG
(3,5,7-Trihydroxyflavone | 3,5,7-triOH-flavone | 3,...)
Show SMILES Oc1cc(O)c2c(c1)oc(-c1ccccc1)c(O)c2=O
Show InChI InChI=1S/C15H10O5/c16-9-6-10(17)12-11(7-9)20-15(14(19)13(12)18)8-4-2-1-3-5-8/h1-7,16-17,19H
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n/an/an/a 5.90E+3n/an/an/an/an/a



Département de Pharmacochimie Moléculaire UMR-CNRS 5063

Curated by ChEMBL


Assay Description
Binding affinity of the compound to nucleotide-binding domain (NBD2) of P-Glycoprotein


Bioorg Med Chem Lett 11: 75-7 (2001)


Article DOI: 10.1016/s0960-894x(00)00595-3
BindingDB Entry DOI: 10.7270/Q2T43SC1
More data for this
Ligand-Target Pair
P-glycoprotein (P-gp)


(Mus musculus (Mouse))
BDBM7462
PNG
(3,5,7-trihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-...)
Show SMILES Oc1ccc(cc1)-c1oc2cc(O)cc(O)c2c(=O)c1O
Show InChI InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H
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n/an/an/a 6.70E+3n/an/an/an/an/a



Département de Pharmacochimie Moléculaire UMR-CNRS 5063

Curated by ChEMBL


Assay Description
Binding affinity of the compound to nucleotide-binding domain (NBD2) of P-Glycoprotein


Bioorg Med Chem Lett 11: 75-7 (2001)


Article DOI: 10.1016/s0960-894x(00)00595-3
BindingDB Entry DOI: 10.7270/Q2T43SC1
More data for this
Ligand-Target Pair
P-glycoprotein (P-gp)


(Mus musculus (Mouse))
BDBM50095340
PNG
(2-(4-Fluoro-phenyl)-3,5,7-trihydroxy-chromen-4-one...)
Show SMILES Oc1cc(O)c2c(c1)oc(c(O)c2=O)-c1ccc(F)cc1
Show InChI InChI=1S/C15H9FO5/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,17-18,20H
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n/an/an/a 6.80E+3n/an/an/an/an/a



Département de Pharmacochimie Moléculaire UMR-CNRS 5063

Curated by ChEMBL


Assay Description
Binding affinity of the compound to nucleotide-binding domain (NBD2) of P-Glycoprotein


Bioorg Med Chem Lett 11: 75-7 (2001)


Article DOI: 10.1016/s0960-894x(00)00595-3
BindingDB Entry DOI: 10.7270/Q2T43SC1
More data for this
Ligand-Target Pair
P-glycoprotein 1 and 3 (MDR1a/MDR1b)


(Mus musculus (Mouse))
BDBM50218276
PNG
(SILIBININ | Silibinin | Silymarin)
Show SMILES COc1cc(ccc1O)C1Oc2cc(ccc2OC1CO)C1Oc2cc(O)cc(O)c2C(=O)C1O
Show InChI InChI=1/C25H22O10/c1-32-17-6-11(2-4-14(17)28)24-20(10-26)33-16-5-3-12(7-18(16)34-24)25-23(31)22(30)21-15(29)8-13(27)9-19(21)35-25/h2-9,20,23-29,31H,10H2,1H3
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n/an/an/a 6.80E+3n/an/an/an/an/a



Universit£ Claude Bernard Lyon 1

Curated by ChEMBL


Assay Description
Compound was tested for the binding affinity towards recombinant NBD2 C-terminal cytotoxic nucleotide-binding domain of mouse P-Glycoprotein


Bioorg Med Chem Lett 10: 157-60 (2000)


Article DOI: 10.1016/s0960-894x(99)00636-8
BindingDB Entry DOI: 10.7270/Q2DR2W1W
More data for this
Ligand-Target Pair
P-glycoprotein (P-gp)


(Mus musculus (Mouse))
BDBM18627
PNG
((10S,11S,14S,15S,17R)-17-[4-(dimethylamino)phenyl]...)
Show SMILES CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@H](C[C@]12C)c1ccc(cc1)N(C)C
Show InChI InChI=1/C29H35NO2/c1-5-15-29(32)16-14-26-24-12-8-20-17-22(31)11-13-23(20)27(24)25(18-28(26,29)2)19-6-9-21(10-7-19)30(3)4/h6-7,9-10,17,24-26,32H,8,11-14,16,18H2,1-4H3/t24-,25+,26-,28-,29-/s2
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n/an/an/a 2.00E+4n/an/an/an/an/a



Universit£ Claude Bernard Lyon 1

Curated by ChEMBL


Assay Description
Compound was tested for the binding affinity towards recombinant NBD2 C-terminal cytotoxic nucleotide-binding domain of mouse P-Glycoprotein


Bioorg Med Chem Lett 10: 157-60 (2000)


Article DOI: 10.1016/s0960-894x(99)00636-8
BindingDB Entry DOI: 10.7270/Q2DR2W1W
More data for this
Ligand-Target Pair
P-glycoprotein (P-gp)


(Mus musculus (Mouse))
BDBM23419
PNG
((2S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro...)
Show SMILES Oc1ccc(cc1)[C@@H]1CC(=O)c2c(O)cc(O)cc2O1
Show InChI InChI=1/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/s2
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n/an/an/a 2.85E+4n/an/an/an/an/a



Universit£ Claude Bernard Lyon 1

Curated by ChEMBL


Assay Description
Compound was tested for the binding affinity towards recombinant NBD2 C-terminal cytotoxic nucleotide-binding domain of mouse P-Glycoprotein


Bioorg Med Chem Lett 10: 157-60 (2000)


Article DOI: 10.1016/s0960-894x(99)00636-8
BindingDB Entry DOI: 10.7270/Q2DR2W1W
More data for this
Ligand-Target Pair
P-glycoprotein (P-gp)


(Mus musculus (Mouse))
BDBM50049400
PNG
((+/-) taxifolin | (+/-)-Dihydroquercetin | (+/-)-t...)
Show SMILES OC1C(=O)C(Oc2cc(O)cc(O)c12)c1ccc(O)c(O)c1
Show InChI InChI=1/C15H12O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,13,15-20H
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n/an/an/a 3.74E+4n/an/an/an/an/a



Universit£ Claude Bernard Lyon 1

Curated by ChEMBL


Assay Description
Compound was tested for the binding affinity towards recombinant NBD2 C-terminal cytotoxic nucleotide-binding domain of mouse P-Glycoprotein


Bioorg Med Chem Lett 10: 157-60 (2000)


Article DOI: 10.1016/s0960-894x(99)00636-8
BindingDB Entry DOI: 10.7270/Q2DR2W1W
More data for this
Ligand-Target Pair
P-glycoprotein 1 and 3 (MDR1a/MDR1b)


(Mus musculus (Mouse))
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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2.10E+3n/an/an/an/an/an/an/an/a



St. Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: increase in Calcein-AM intracellular accumulation in mdr1a-expressing LLC-PK1 cells


J Pharmacol Exp Ther 303: 323-32 (2002)

More data for this
Ligand-Target Pair
P-glycoprotein 1 and 3 (MDR1a/MDR1b)


(Mus musculus)
BDBM50022815
PNG
((3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-33...)
Show SMILES CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C
Show InChI InChI=1/C62H111N11O12/c1-25-27-28-40(15)52(75)51-56(79)65-43(26-2)58(81)67(18)33-48(74)68(19)44(29-34(3)4)55(78)66-49(38(11)12)61(84)69(20)45(30-35(5)6)54(77)63-41(16)53(76)64-42(17)57(80)70(21)46(31-36(7)8)59(82)71(22)47(32-37(9)10)60(83)72(23)50(39(13)14)62(85)73(51)24/h25,27,34-47,49-52,75H,26,28-33H2,1-24H3,(H,63,77)(H,64,76)(H,65,79)(H,66,78)/b27-25+/t40-,41+,42-,43+,44+,45+,46+,47+,49+,50+,51+,52-/s2
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3.50E+3n/an/an/an/an/an/an/an/a



St. Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: increase in Calcein-AM intracellular accumulation in mdr1b-expressing LLC-PK1 cells


J Pharmacol Exp Ther 303: 323-32 (2002)

More data for this
Ligand-Target Pair
P-glycoprotein 1 and 3 (MDR1a/MDR1b)


(Mus musculus (Mouse))
BDBM50022815
PNG
((3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-33...)
Show SMILES CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C
Show InChI InChI=1/C62H111N11O12/c1-25-27-28-40(15)52(75)51-56(79)65-43(26-2)58(81)67(18)33-48(74)68(19)44(29-34(3)4)55(78)66-49(38(11)12)61(84)69(20)45(30-35(5)6)54(77)63-41(16)53(76)64-42(17)57(80)70(21)46(31-36(7)8)59(82)71(22)47(32-37(9)10)60(83)72(23)50(39(13)14)62(85)73(51)24/h25,27,34-47,49-52,75H,26,28-33H2,1-24H3,(H,63,77)(H,64,76)(H,65,79)(H,66,78)/b27-25+/t40-,41+,42-,43+,44+,45+,46+,47+,49+,50+,51+,52-/s2
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3.65E+3n/an/an/an/an/an/an/an/a



St. Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: increase in Calcein-AM intracellular accumulation in mdr1a-expressing LLC-PK1 cells


J Pharmacol Exp Ther 303: 323-32 (2002)

More data for this
Ligand-Target Pair
P-glycoprotein 1 and 3 (MDR1a/MDR1b)


(Mus musculus (Mouse))
BDBM50017712
PNG
((-)-reserpine | (3beta,16beta,17alpha,18beta,20alp...)
Show SMILES CO[C@H]1[C@@H](C[C@@H]2CN3CCc4c([nH]c5cc(OC)ccc45)[C@H]3C[C@@H]2[C@@H]1C(=O)OC)OC(=O)c1cc(OC)c(OC)c(OC)c1
Show InChI InChI=1/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3/t18-,22+,24-,27-,28+,31+/s2
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4.03E+3n/an/an/an/an/an/an/an/a



St. Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: increase in Calcein-AM intracellular accumulation in mdr1a-expressing LLC-PK1 cells


J Pharmacol Exp Ther 303: 323-32 (2002)

More data for this
Ligand-Target Pair
P-glycoprotein 1 and 3 (MDR1a/MDR1b)


(Mus musculus)
BDBM81993
PNG
(BROMOCRIPTINE | Bromocriptine+ (GTP+) | Bromocript...)
Show SMILES CC(C)C[C@@H]1N2C(=O)[C@](NC(=O)[C@H]3CN(C)[C@@H]4Cc5c(Br)[nH]c6cccc(C4=C3)c56)(O[C@@]2(O)[C@@H]2CCCN2C1=O)C(C)C
Show InChI InChI=1/C32H40BrN5O5/c1-16(2)12-24-29(40)37-11-7-10-25(37)32(42)38(24)30(41)31(43-32,17(3)4)35-28(39)18-13-20-19-8-6-9-22-26(19)21(27(33)34-22)14-23(20)36(5)15-18/h6,8-9,13,16-18,23-25,34,42H,7,10-12,14-15H2,1-5H3,(H,35,39)/t18-,23-,24+,25+,31-,32+/s2
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6.39E+3n/an/an/an/an/an/an/an/a



St. Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: increase in Calcein-AM intracellular accumulation in mdr1b-expressing LLC-PK1 cells


J Pharmacol Exp Ther 303: 323-32 (2002)

More data for this
Ligand-Target Pair
P-glycoprotein 1 and 3 (MDR1a/MDR1b)


(Mus musculus)
BDBM151585
PNG
(US8987315, Ketoconazole | US9180183, Ketoconazole ...)
Show SMILES CC(=O)N1CCN(CC1)c1ccc(OCC2COC(Cn3ccnc3)(O2)c2ccc(Cl)cc2Cl)cc1
Show InChI InChI=1/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3
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6.93E+3n/an/an/an/an/an/an/an/a



St. Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: increase in Calcein-AM intracellular accumulation in mdr1b-expressing LLC-PK1 cells


J Pharmacol Exp Ther 303: 323-32 (2002)

More data for this
Ligand-Target Pair
P-glycoprotein 1 and 3 (MDR1a/MDR1b)


(Mus musculus (Mouse))
BDBM81993
PNG
(BROMOCRIPTINE | Bromocriptine+ (GTP+) | Bromocript...)
Show SMILES CC(C)C[C@@H]1N2C(=O)[C@](NC(=O)[C@H]3CN(C)[C@@H]4Cc5c(Br)[nH]c6cccc(C4=C3)c56)(O[C@@]2(O)[C@@H]2CCCN2C1=O)C(C)C
Show InChI InChI=1/C32H40BrN5O5/c1-16(2)12-24-29(40)37-11-7-10-25(37)32(42)38(24)30(41)31(43-32,17(3)4)35-28(39)18-13-20-19-8-6-9-22-26(19)21(27(33)34-22)14-23(20)36(5)15-18/h6,8-9,13,16-18,23-25,34,42H,7,10-12,14-15H2,1-5H3,(H,35,39)/t18-,23-,24+,25+,31-,32+/s2
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7.48E+3n/an/an/an/an/an/an/an/a



St. Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: increase in Calcein-AM intracellular accumulation in mdr1a-expressing LLC-PK1 cells


J Pharmacol Exp Ther 303: 323-32 (2002)

More data for this
Ligand-Target Pair
P-glycoprotein 1 and 3 (MDR1a/MDR1b)


(Mus musculus)
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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1.27E+4n/an/an/an/an/an/an/an/a



St. Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: increase in Calcein-AM intracellular accumulation in mdr1b-expressing LLC-PK1 cells


J Pharmacol Exp Ther 303: 323-32 (2002)

More data for this
Ligand-Target Pair
P-glycoprotein 1 and 3 (MDR1a/MDR1b)


(Mus musculus (Mouse))
BDBM151585
PNG
(US8987315, Ketoconazole | US9180183, Ketoconazole ...)
Show SMILES CC(=O)N1CCN(CC1)c1ccc(OCC2COC(Cn3ccnc3)(O2)c2ccc(Cl)cc2Cl)cc1
Show InChI InChI=1/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3
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1.28E+4n/an/an/an/an/an/an/an/a



St. Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: increase in Calcein-AM intracellular accumulation in mdr1a-expressing LLC-PK1 cells


J Pharmacol Exp Ther 303: 323-32 (2002)

More data for this
Ligand-Target Pair
P-glycoprotein 1 and 3 (MDR1a/MDR1b)


(Mus musculus)
BDBM30702
PNG
(ERGOCRISTINE | MLS000069350 | SMR000058447 | cid_3...)
Show SMILES CC(C)[C@@]1(NC(=O)[C@H]2CN(C)[C@@H]3Cc4c[nH]c5cccc(C3=C2)c45)O[C@@]2(O)[C@@H]3CCCN3C(=O)[C@H](Cc3ccccc3)N2C1=O
Show InChI InChI=1S/C35H39N5O5/c1-20(2)34(37-31(41)23-16-25-24-11-7-12-26-30(24)22(18-36-26)17-27(25)38(3)19-23)33(43)40-28(15-21-9-5-4-6-10-21)32(42)39-14-8-13-29(39)35(40,44)45-34/h4-7,9-12,16,18,20,23,27-29,36,44H,8,13-15,17,19H2,1-3H3,(H,37,41)/t23-,27-,28+,29+,34-,35+/m1/s1
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1.53E+4n/an/an/an/an/an/an/an/a



St. Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: increase in Calcein-AM intracellular accumulation in mdr1b-expressing LLC-PK1 cells


J Pharmacol Exp Ther 303: 323-32 (2002)

More data for this
Ligand-Target Pair
P-glycoprotein 1 and 3 (MDR1a/MDR1b)


(Mus musculus)
BDBM50017712
PNG
((-)-reserpine | (3beta,16beta,17alpha,18beta,20alp...)
Show SMILES CO[C@H]1[C@@H](C[C@@H]2CN3CCc4c([nH]c5cc(OC)ccc45)[C@H]3C[C@@H]2[C@@H]1C(=O)OC)OC(=O)c1cc(OC)c(OC)c(OC)c1
Show InChI InChI=1/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3/t18-,22+,24-,27-,28+,31+/s2
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1.79E+4n/an/an/an/an/an/an/an/a



St. Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: increase in Calcein-AM intracellular accumulation in mdr1b-expressing LLC-PK1 cells


J Pharmacol Exp Ther 303: 323-32 (2002)

More data for this
Ligand-Target Pair
P-glycoprotein 1 and 3 (MDR1a/MDR1b)


(Mus musculus)
BDBM50027065
PNG
((5'alpha)-12'-hydroxy-2'-methyl-5'-(phenylmethyl)e...)
Show SMILES CN1C[C@@H](C=C2[C@H]1Cc1c[nH]c3cccc2c13)C(=O)N[C@]1(C)O[C@@]2(O)[C@@H]3CCCN3C(=O)[C@H](Cc3ccccc3)N2C1=O
Show InChI InChI=1/C33H35N5O5/c1-32(35-29(39)21-15-23-22-10-6-11-24-28(22)20(17-34-24)16-25(23)36(2)18-21)31(41)38-26(14-19-8-4-3-5-9-19)30(40)37-13-7-12-27(37)33(38,42)43-32/h3-6,8-11,15,17,21,25-27,34,42H,7,12-14,16,18H2,1-2H3,(H,35,39)/t21-,25-,26+,27+,32-,33+/s2
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1.80E+4n/an/an/an/an/an/an/an/a



St. Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: increase in Calcein-AM intracellular accumulation in mdr1b-expressing LLC-PK1 cells


J Pharmacol Exp Ther 303: 323-32 (2002)

More data for this
Ligand-Target Pair
P-glycoprotein 1 and 3 (MDR1a/MDR1b)


(Mus musculus (Mouse))
BDBM31774
PNG
(CHEMBL104 | Canesten | Clotrimazole | Lotrimin | M...)
Show SMILES Clc1ccccc1C(c1ccccc1)(c1ccccc1)n1ccnc1
Show InChI InChI=1S/C22H17ClN2/c23-21-14-8-7-13-20(21)22(25-16-15-24-17-25,18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-17H
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1.83E+4n/an/an/an/an/an/an/an/a



St. Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: increase in Calcein-AM intracellular accumulation in mdr1a-expressing LLC-PK1 cells


J Pharmacol Exp Ther 303: 323-32 (2002)

More data for this
Ligand-Target Pair
P-glycoprotein 1 and 3 (MDR1a/MDR1b)


(Mus musculus)
BDBM30709
PNG
(ERGOCORNINE | MLS000069342 | SMR000058938 | cid_73...)
Show SMILES CC(C)[C@@H]1N2C(=O)[C@](NC(=O)[C@H]3CN(C)[C@@H]4Cc5c[nH]c6cccc(C4=C3)c56)(O[C@@]2(O)[C@@H]2CCCN2C1=O)C(C)C
Show InChI InChI=1S/C31H39N5O5/c1-16(2)26-28(38)35-11-7-10-24(35)31(40)36(26)29(39)30(41-31,17(3)4)33-27(37)19-12-21-20-8-6-9-22-25(20)18(14-32-22)13-23(21)34(5)15-19/h6,8-9,12,14,16-17,19,23-24,26,32,40H,7,10-11,13,15H2,1-5H3,(H,33,37)/t19-,23-,24+,26+,30-,31+/m1/s1
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1.91E+4n/an/an/an/an/an/an/an/a



St. Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: increase in Calcein-AM intracellular accumulation in mdr1b-expressing LLC-PK1 cells


J Pharmacol Exp Ther 303: 323-32 (2002)

More data for this
Ligand-Target Pair
P-glycoprotein 1 and 3 (MDR1a/MDR1b)


(Mus musculus (Mouse))
BDBM31772
PNG
(1-[2-(2,4-dichlorobenzyl)oxy-2-(2,4-dichlorophenyl...)
Show SMILES Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1
Show InChI InChI=1/C18H14Cl4N2O/c19-13-2-1-12(16(21)7-13)10-25-18(9-24-6-5-23-11-24)15-4-3-14(20)8-17(15)22/h1-8,11,18H,9-10H2
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2.22E+4n/an/an/an/an/an/an/an/a



St. Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: increase in Calcein-AM intracellular accumulation in mdr1a-expressing LLC-PK1 cells


J Pharmacol Exp Ther 303: 323-32 (2002)

More data for this
Ligand-Target Pair
P-glycoprotein 1 and 3 (MDR1a/MDR1b)


(Mus musculus)
BDBM31774
PNG
(CHEMBL104 | Canesten | Clotrimazole | Lotrimin | M...)
Show SMILES Clc1ccccc1C(c1ccccc1)(c1ccccc1)n1ccnc1
Show InChI InChI=1S/C22H17ClN2/c23-21-14-8-7-13-20(21)22(25-16-15-24-17-25,18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-17H
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2.51E+4n/an/an/an/an/an/an/an/a



St. Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: increase in Calcein-AM intracellular accumulation in mdr1b-expressing LLC-PK1 cells


J Pharmacol Exp Ther 303: 323-32 (2002)

More data for this
Ligand-Target Pair
P-glycoprotein 1 and 3 (MDR1a/MDR1b)


(Mus musculus)
BDBM50390993
PNG
(CHEMBL1403281)
Show SMILES CC(C)C[C@@H]1N2C(=O)[C@](NC(=O)[C@H]3CN(C)[C@@H]4Cc5c[nH]c6cccc(C4=C3)c56)(O[C@@]2(O)[C@@H]2CCCN2C1=O)C(C)C
Show InChI InChI=1S/C32H41N5O5/c1-17(2)12-25-29(39)36-11-7-10-26(36)32(41)37(25)30(40)31(42-32,18(3)4)34-28(38)20-13-22-21-8-6-9-23-27(21)19(15-33-23)14-24(22)35(5)16-20/h6,8-9,13,15,17-18,20,24-26,33,41H,7,10-12,14,16H2,1-5H3,(H,34,38)/t20-,24-,25+,26+,31-,32+/m1/s1
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2.69E+4n/an/an/an/an/an/an/an/a



St. Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: increase in Calcein-AM intracellular accumulation in mdr1b-expressing LLC-PK1 cells


J Pharmacol Exp Ther 303: 323-32 (2002)

More data for this
Ligand-Target Pair
P-glycoprotein 1 and 3 (MDR1a/MDR1b)


(Mus musculus (Mouse))
BDBM30702
PNG
(ERGOCRISTINE | MLS000069350 | SMR000058447 | cid_3...)
Show SMILES CC(C)[C@@]1(NC(=O)[C@H]2CN(C)[C@@H]3Cc4c[nH]c5cccc(C3=C2)c45)O[C@@]2(O)[C@@H]3CCCN3C(=O)[C@H](Cc3ccccc3)N2C1=O
Show InChI InChI=1S/C35H39N5O5/c1-20(2)34(37-31(41)23-16-25-24-11-7-12-26-30(24)22(18-36-26)17-27(25)38(3)19-23)33(43)40-28(15-21-9-5-4-6-10-21)32(42)39-14-8-13-29(39)35(40,44)45-34/h4-7,9-12,16,18,20,23,27-29,36,44H,8,13-15,17,19H2,1-3H3,(H,37,41)/t23-,27-,28+,29+,34-,35+/m1/s1
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3.94E+4n/an/an/an/an/an/an/an/a



St. Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: increase in Calcein-AM intracellular accumulation in mdr1a-expressing LLC-PK1 cells


J Pharmacol Exp Ther 303: 323-32 (2002)

More data for this
Ligand-Target Pair
P-glycoprotein 1 and 3 (MDR1a/MDR1b)


(Mus musculus (Mouse))
BDBM50390993
PNG
(CHEMBL1403281)
Show SMILES CC(C)C[C@@H]1N2C(=O)[C@](NC(=O)[C@H]3CN(C)[C@@H]4Cc5c[nH]c6cccc(C4=C3)c56)(O[C@@]2(O)[C@@H]2CCCN2C1=O)C(C)C
Show InChI InChI=1S/C32H41N5O5/c1-17(2)12-25-29(39)36-11-7-10-26(36)32(41)37(25)30(40)31(42-32,18(3)4)34-28(38)20-13-22-21-8-6-9-23-27(21)19(15-33-23)14-24(22)35(5)16-20/h6,8-9,13,15,17-18,20,24-26,33,41H,7,10-12,14,16H2,1-5H3,(H,34,38)/t20-,24-,25+,26+,31-,32+/m1/s1
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4.35E+4n/an/an/an/an/an/an/an/a



St. Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: increase in Calcein-AM intracellular accumulation in mdr1a-expressing LLC-PK1 cells


J Pharmacol Exp Ther 303: 323-32 (2002)

More data for this
Ligand-Target Pair
P-glycoprotein 1 and 3 (MDR1a/MDR1b)


(Mus musculus)
BDBM31772
PNG
(1-[2-(2,4-dichlorobenzyl)oxy-2-(2,4-dichlorophenyl...)
Show SMILES Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1
Show InChI InChI=1/C18H14Cl4N2O/c19-13-2-1-12(16(21)7-13)10-25-18(9-24-6-5-23-11-24)15-4-3-14(20)8-17(15)22/h1-8,11,18H,9-10H2
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9.84E+4n/an/an/an/an/an/an/an/a



St. Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: increase in Calcein-AM intracellular accumulation in mdr1b-expressing LLC-PK1 cells


J Pharmacol Exp Ther 303: 323-32 (2002)

More data for this
Ligand-Target Pair
P-glycoprotein 1 and 3 (MDR1a/MDR1b)


(Mus musculus (Mouse))
BDBM50390992
PNG
(CHEMBL601773 | GNF-Pf-3462)
Show SMILES CC(C)[C@@]1(NC(=O)[C@@H]2C[C@H]3[C@@H](Cc4c[nH]c5cccc3c45)N(C)C2)O[C@@]2(O)[C@@H]3CCCN3C(=O)[C@H](Cc3ccccc3)N2C1=O
Show InChI InChI=1/C35H41N5O5/c1-20(2)34(37-31(41)23-16-25-24-11-7-12-26-30(24)22(18-36-26)17-27(25)38(3)19-23)33(43)40-28(15-21-9-5-4-6-10-21)32(42)39-14-8-13-29(39)35(40,44)45-34/h4-7,9-12,18,20,23,25,27-29,36,44H,8,13-17,19H2,1-3H3,(H,37,41)/t23-,25-,27-,28+,29+,34-,35+/s2
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1.12E+5n/an/an/an/an/an/an/an/a



St. Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: increase in Calcein-AM intracellular accumulation in mdr1a-expressing LLC-PK1 cells


J Pharmacol Exp Ther 303: 323-32 (2002)

More data for this
Ligand-Target Pair
P-glycoprotein 1 and 3 (MDR1a/MDR1b)


(Mus musculus (Mouse))
BDBM50390991
PNG
(ERGONOVINE)
Show SMILES C[C@@H](CO)NC(=O)[C@H]1CN(C)[C@@H]2Cc3c[nH]c4cccc(C2=C1)c34
Show InChI InChI=1/C19H23N3O2/c1-11(10-23)21-19(24)13-6-15-14-4-3-5-16-18(14)12(8-20-16)7-17(15)22(2)9-13/h3-6,8,11,13,17,20,23H,7,9-10H2,1-2H3,(H,21,24)/t11-,13+,17+/s2
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1.18E+5n/an/an/an/an/an/an/an/a



St. Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: increase in Calcein-AM intracellular accumulation in mdr1a-expressing LLC-PK1 cells


J Pharmacol Exp Ther 303: 323-32 (2002)

More data for this
Ligand-Target Pair
P-glycoprotein 1 and 3 (MDR1a/MDR1b)


(Mus musculus)
BDBM50390994
PNG
(CHEMBL1743263)
Show SMILES CC(C)C[C@@H]1N2C(=O)[C@](NC(=O)[C@@H]3C[C@H]4[C@@H](Cc5c[nH]c6cccc4c56)N(C)C3)(O[C@@]2(O)[C@@H]2CCCN2C1=O)C(C)C
Show InChI InChI=1/C32H43N5O5/c1-17(2)12-25-29(39)36-11-7-10-26(36)32(41)37(25)30(40)31(42-32,18(3)4)34-28(38)20-13-22-21-8-6-9-23-27(21)19(15-33-23)14-24(22)35(5)16-20/h6,8-9,15,17-18,20,22,24-26,33,41H,7,10-14,16H2,1-5H3,(H,34,38)/t20-,22-,24-,25+,26+,31-,32+/s2
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1.60E+5n/an/an/an/an/an/an/an/a



St. Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: increase in Calcein-AM intracellular accumulation in mdr1b-expressing LLC-PK1 cells


J Pharmacol Exp Ther 303: 323-32 (2002)

More data for this
Ligand-Target Pair
P-glycoprotein 1 and 3 (MDR1a/MDR1b)


(Mus musculus)
BDBM50390992
PNG
(CHEMBL601773 | GNF-Pf-3462)
Show SMILES CC(C)[C@@]1(NC(=O)[C@@H]2C[C@H]3[C@@H](Cc4c[nH]c5cccc3c45)N(C)C2)O[C@@]2(O)[C@@H]3CCCN3C(=O)[C@H](Cc3ccccc3)N2C1=O
Show InChI InChI=1/C35H41N5O5/c1-20(2)34(37-31(41)23-16-25-24-11-7-12-26-30(24)22(18-36-26)17-27(25)38(3)19-23)33(43)40-28(15-21-9-5-4-6-10-21)32(42)39-14-8-13-29(39)35(40,44)45-34/h4-7,9-12,18,20,23,25,27-29,36,44H,8,13-17,19H2,1-3H3,(H,37,41)/t23-,25-,27-,28+,29+,34-,35+/s2
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1.67E+5n/an/an/an/an/an/an/an/a



St. Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: increase in Calcein-AM intracellular accumulation in mdr1b-expressing LLC-PK1 cells


J Pharmacol Exp Ther 303: 323-32 (2002)

More data for this
Ligand-Target Pair
P-glycoprotein 1 and 3 (MDR1a/MDR1b)


(Mus musculus (Mouse))
BDBM50027065
PNG
((5'alpha)-12'-hydroxy-2'-methyl-5'-(phenylmethyl)e...)
Show SMILES CN1C[C@@H](C=C2[C@H]1Cc1c[nH]c3cccc2c13)C(=O)N[C@]1(C)O[C@@]2(O)[C@@H]3CCCN3C(=O)[C@H](Cc3ccccc3)N2C1=O
Show InChI InChI=1/C33H35N5O5/c1-32(35-29(39)21-15-23-22-10-6-11-24-28(22)20(17-34-24)16-25(23)36(2)18-21)31(41)38-26(14-19-8-4-3-5-9-19)30(40)37-13-7-12-27(37)33(38,42)43-32/h3-6,8-11,15,17,21,25-27,34,42H,7,12-14,16,18H2,1-2H3,(H,35,39)/t21-,25-,26+,27+,32-,33+/s2
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1.89E+5n/an/an/an/an/an/an/an/a



St. Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: increase in Calcein-AM intracellular accumulation in mdr1a-expressing LLC-PK1 cells


J Pharmacol Exp Ther 303: 323-32 (2002)

More data for this
Ligand-Target Pair
P-glycoprotein 1 and 3 (MDR1a/MDR1b)


(Mus musculus (Mouse))
BDBM50370258
PNG
(TROLEANDOMYCIN | Triacetyloleandomycin)
Show SMILES CO[C@H]1C[C@H](O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3OC(C)=O)N(C)C)[C@@H](C)C[C@@]3(CO3)C(=O)[C@H](C)[C@@H](OC(C)=O)[C@@H](C)[C@@H](C)OC(=O)[C@@H]2C)O[C@@H](C)[C@@H]1OC(C)=O
Show InChI InChI=1S/C41H67NO15/c1-19-17-41(18-49-41)38(46)23(5)34(53-27(9)43)21(3)25(7)52-39(47)24(6)35(56-32-16-31(48-14)36(26(8)51-32)54-28(10)44)22(4)33(19)57-40-37(55-29(11)45)30(42(12)13)15-20(2)50-40/h19-26,30-37,40H,15-18H2,1-14H3/t19-,20+,21-,22+,23+,24+,25+,26-,30-,31-,32-,33-,34-,35-,36-,37+,40-,41+/m0/s1
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2.17E+5n/an/an/an/an/an/an/an/a



St. Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: increase in Calcein-AM intracellular accumulation in mdr1a-expressing LLC-PK1 cells


J Pharmacol Exp Ther 303: 323-32 (2002)

More data for this
Ligand-Target Pair
P-glycoprotein 1 and 3 (MDR1a/MDR1b)


(Mus musculus (Mouse))
BDBM30709
PNG
(ERGOCORNINE | MLS000069342 | SMR000058938 | cid_73...)
Show SMILES CC(C)[C@@H]1N2C(=O)[C@](NC(=O)[C@H]3CN(C)[C@@H]4Cc5c[nH]c6cccc(C4=C3)c56)(O[C@@]2(O)[C@@H]2CCCN2C1=O)C(C)C
Show InChI InChI=1S/C31H39N5O5/c1-16(2)26-28(38)35-11-7-10-24(35)31(40)36(26)29(39)30(41-31,17(3)4)33-27(37)19-12-21-20-8-6-9-22-25(20)18(14-32-22)13-23(21)34(5)15-19/h6,8-9,12,14,16-17,19,23-24,26,32,40H,7,10-11,13,15H2,1-5H3,(H,33,37)/t19-,23-,24+,26+,30-,31+/m1/s1
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2.72E+5n/an/an/an/an/an/an/an/a



St. Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: increase in Calcein-AM intracellular accumulation in mdr1a-expressing LLC-PK1 cells


J Pharmacol Exp Ther 303: 323-32 (2002)

More data for this
Ligand-Target Pair
P-glycoprotein 1 and 3 (MDR1a/MDR1b)


(Mus musculus (Mouse))
BDBM50390994
PNG
(CHEMBL1743263)
Show SMILES CC(C)C[C@@H]1N2C(=O)[C@](NC(=O)[C@@H]3C[C@H]4[C@@H](Cc5c[nH]c6cccc4c56)N(C)C3)(O[C@@]2(O)[C@@H]2CCCN2C1=O)C(C)C
Show InChI InChI=1/C32H43N5O5/c1-17(2)12-25-29(39)36-11-7-10-26(36)32(41)37(25)30(40)31(42-32,18(3)4)34-28(38)20-13-22-21-8-6-9-23-27(21)19(15-33-23)14-24(22)35(5)16-20/h6,8-9,15,17-18,20,22,24-26,33,41H,7,10-14,16H2,1-5H3,(H,34,38)/t20-,22-,24-,25+,26+,31-,32+/s2
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3.33E+5n/an/an/an/an/an/an/an/a



St. Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: increase in Calcein-AM intracellular accumulation in mdr1a-expressing LLC-PK1 cells


J Pharmacol Exp Ther 303: 323-32 (2002)

More data for this
Ligand-Target Pair
P-glycoprotein 1 and 3 (MDR1a/MDR1b)


(Mus musculus (Mouse))
BDBM25817
PNG
(2-(2,4-difluorophenyl)-1,3-bis(1H-1,2,4-triazol-1-...)
Show SMILES OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F
Show InChI InChI=1S/C13H12F2N6O/c14-10-1-2-11(12(15)3-10)13(22,4-20-8-16-6-18-20)5-21-9-17-7-19-21/h1-3,6-9,22H,4-5H2
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>1.00E+6n/an/an/an/an/an/an/an/a



St. Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: increase in Calcein-AM intracellular accumulation in mdr1a-expressing LLC-PK1 cells


J Pharmacol Exp Ther 303: 323-32 (2002)

More data for this
Ligand-Target Pair
P-glycoprotein 1 and 3 (MDR1a/MDR1b)


(Mus musculus (Mouse))
BDBM50295557
PNG
(7-Methyl-4,6,6a,7,8,9,10,10a-octahydro-indolo[4,3-...)
Show SMILES CN1C[C@@H](C[C@H]2[C@H]1Cc1c[nH]c3cccc2c13)C(=O)N[C@]1(C)O[C@@]2(O)[C@@H]3CCCN3C(=O)[C@H](Cc3ccccc3)N2C1=O
Show InChI InChI=1/C33H37N5O5/c1-32(35-29(39)21-15-23-22-10-6-11-24-28(22)20(17-34-24)16-25(23)36(2)18-21)31(41)38-26(14-19-8-4-3-5-9-19)30(40)37-13-7-12-27(37)33(38,42)43-32/h3-6,8-11,17,21,23,25-27,34,42H,7,12-16,18H2,1-2H3,(H,35,39)/t21-,23-,25-,26+,27+,32-,33+/s2
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>1.00E+6n/an/an/an/an/an/an/an/a



St. Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: increase in Calcein-AM intracellular accumulation in mdr1a-expressing LLC-PK1 cells


J Pharmacol Exp Ther 303: 323-32 (2002)

More data for this
Ligand-Target Pair
P-glycoprotein 1 and 3 (MDR1a/MDR1b)


(Mus musculus)
BDBM50370258
PNG
(TROLEANDOMYCIN | Triacetyloleandomycin)
Show SMILES CO[C@H]1C[C@H](O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3OC(C)=O)N(C)C)[C@@H](C)C[C@@]3(CO3)C(=O)[C@H](C)[C@@H](OC(C)=O)[C@@H](C)[C@@H](C)OC(=O)[C@@H]2C)O[C@@H](C)[C@@H]1OC(C)=O
Show InChI InChI=1S/C41H67NO15/c1-19-17-41(18-49-41)38(46)23(5)34(53-27(9)43)21(3)25(7)52-39(47)24(6)35(56-32-16-31(48-14)36(26(8)51-32)54-28(10)44)22(4)33(19)57-40-37(55-29(11)45)30(42(12)13)15-20(2)50-40/h19-26,30-37,40H,15-18H2,1-14H3/t19-,20+,21-,22+,23+,24+,25+,26-,30-,31-,32-,33-,34-,35-,36-,37+,40-,41+/m0/s1
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>1.00E+6n/an/an/an/an/an/an/an/a



St. Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: increase in Calcein-AM intracellular accumulation in mdr1b-expressing LLC-PK1 cells


J Pharmacol Exp Ther 303: 323-32 (2002)

More data for this
Ligand-Target Pair
P-glycoprotein 1 and 3 (MDR1a/MDR1b)


(Mus musculus)
BDBM25817
PNG
(2-(2,4-difluorophenyl)-1,3-bis(1H-1,2,4-triazol-1-...)
Show SMILES OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F
Show InChI InChI=1S/C13H12F2N6O/c14-10-1-2-11(12(15)3-10)13(22,4-20-8-16-6-18-20)5-21-9-17-7-19-21/h1-3,6-9,22H,4-5H2
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>1.00E+6n/an/an/an/an/an/an/an/a



St. Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: increase in Calcein-AM intracellular accumulation in mdr1b-expressing LLC-PK1 cells


J Pharmacol Exp Ther 303: 323-32 (2002)

More data for this
Ligand-Target Pair
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