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Compile Data Set for Download or QSAR

Found 18 hits of kd data for polymerid = 50001157,9757   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/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


Citation and Details
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=1S/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


Citation and Details
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=1S/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


Citation and Details
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=1S/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


Citation and Details
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=1S/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


Citation and Details
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


Citation and Details
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


Citation and Details
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=1S/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


Citation and Details
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


Citation and Details
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


Citation and Details
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


Citation and Details
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


Citation and Details
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


Citation and Details
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
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n/an/an/a 6.80E+3n/an/an/an/an/a



Universit£ Claude Bernard-Lyon 1

Curated by ChEMBL




Citation and Details
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


Citation and Details
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=1S/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-/m0/s1
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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


Citation and Details
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=1S/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-/m0/s1
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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


Citation and Details
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=1S/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


Citation and Details
More data for this
Ligand-Target Pair