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Compile Data Set for Download or QSAR

Found 1803 hits Enz. Inhib. hit(s) with Target = 'P-glycoprotein (P-gp)'   
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 1


(Homo sapiens (Human))
BDBM50423806
PNG
(CHEMBL1822225)
Show SMILES CC(C)=Cc1c(O)c(C=C(C)C)c2oc(cc(=O)c2c1O)-c1ccccc1
Show InChI InChI=1S/C23H22O4/c1-13(2)10-16-21(25)17(11-14(3)4)23-20(22(16)26)18(24)12-19(27-23)15-8-6-5-7-9-15/h5-12,25-26H,1-4H3
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n/an/an/a 15n/an/an/an/an/a



Chosun University

Curated by ChEMBL


Assay Description
Binding affinity to ABCB1 nucleotide binding domain 2


Eur J Med Chem 46: 4078-88 (2011)


Article DOI: 10.1016/j.ejmech.2011.06.008
BindingDB Entry DOI: 10.7270/Q2FJ2J3W
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50423808
PNG
(CHEMBL1822227)
Show SMILES CC(C)=CCCC(C)=Cc1c(O)cc(O)c2c1oc(cc2=O)-c1ccccc1
Show InChI InChI=1S/C24H24O4/c1-15(2)8-7-9-16(3)12-18-19(25)13-20(26)23-21(27)14-22(28-24(18)23)17-10-5-4-6-11-17/h4-6,8,10-14,25-26H,7,9H2,1-3H3
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n/an/an/a 25n/an/an/an/an/a



Chosun University

Curated by ChEMBL


Assay Description
Binding affinity to ABCB1 nucleotide binding domain 2


Eur J Med Chem 46: 4078-88 (2011)


Article DOI: 10.1016/j.ejmech.2011.06.008
BindingDB Entry DOI: 10.7270/Q2FJ2J3W
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50423817
PNG
(CHEMBL165950)
Show SMILES CC(C)Oc1c(C(C)C)c(O)c2c(oc(cc2=O)-c2ccccc2)c1C(C)C
Show InChI InChI=1S/C24H28O4/c1-13(2)19-22(26)21-17(25)12-18(16-10-8-7-9-11-16)28-24(21)20(14(3)4)23(19)27-15(5)6/h7-15,26H,1-6H3
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n/an/an/a 33n/an/an/an/an/a



Chosun University

Curated by ChEMBL


Assay Description
Binding affinity to ABCB1 nucleotide binding domain 2


Eur J Med Chem 46: 4078-88 (2011)


Article DOI: 10.1016/j.ejmech.2011.06.008
BindingDB Entry DOI: 10.7270/Q2FJ2J3W
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50423801
PNG
(CHEMBL164699)
Show SMILES Oc1c(Cc2ccccc2)c(O)c2c(oc(cc2=O)-c2ccccc2)c1Cc1ccccc1
Show InChI InChI=1S/C29H22O4/c30-24-18-25(21-14-8-3-9-15-21)33-29-23(17-20-12-6-2-7-13-20)27(31)22(28(32)26(24)29)16-19-10-4-1-5-11-19/h1-15,18,31-32H,16-17H2
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n/an/an/a 36n/an/an/an/an/a



Chosun University

Curated by ChEMBL


Assay Description
Binding affinity to ABCB1 nucleotide binding domain 2


Eur J Med Chem 46: 4078-88 (2011)


Article DOI: 10.1016/j.ejmech.2011.06.008
BindingDB Entry DOI: 10.7270/Q2FJ2J3W
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50423807
PNG
(CHEMBL1822226)
Show SMILES CC(C)=CCCC(C)=Cc1c(O)cc2oc(cc(=O)c2c1O)-c1ccccc1
Show InChI InChI=1S/C24H24O4/c1-15(2)8-7-9-16(3)12-18-19(25)13-22-23(24(18)27)20(26)14-21(28-22)17-10-5-4-6-11-17/h4-6,8,10-14,25,27H,7,9H2,1-3H3
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n/an/an/a 45n/an/an/an/an/a



Chosun University

Curated by ChEMBL


Assay Description
Binding affinity to ABCB1 nucleotide binding domain 2


Eur J Med Chem 46: 4078-88 (2011)


Article DOI: 10.1016/j.ejmech.2011.06.008
BindingDB Entry DOI: 10.7270/Q2FJ2J3W
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
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 58n/an/an/an/an/a



Chosun University

Curated by ChEMBL


Assay Description
Binding affinity to ABCB1 nucleotide binding domain 2


Eur J Med Chem 46: 4078-88 (2011)


Article DOI: 10.1016/j.ejmech.2011.06.008
BindingDB Entry DOI: 10.7270/Q2FJ2J3W
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50423802
PNG
(CHEMBL165418)
Show SMILES Oc1cc(OCc2ccccc2)cc2oc(cc(=O)c12)-c1ccccc1
Show InChI InChI=1S/C22H16O4/c23-18-11-17(25-14-15-7-3-1-4-8-15)12-21-22(18)19(24)13-20(26-21)16-9-5-2-6-10-16/h1-13,23H,14H2
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n/an/an/a 68n/an/an/an/an/a



Chosun University

Curated by ChEMBL


Assay Description
Binding affinity to ABCB1 nucleotide binding domain 2


Eur J Med Chem 46: 4078-88 (2011)


Article DOI: 10.1016/j.ejmech.2011.06.008
BindingDB Entry DOI: 10.7270/Q2FJ2J3W
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50420186
PNG
(ZOSUQUIDAR | ZOSUQUIDAR TRIHYDROCHLORIDE)
Show SMILES O[C@@H](COc1cccc2ncccc12)CN1CCN(CC1)[C@@H]1c2ccccc2[C@@H]2[C@H](c3ccccc13)C2(F)F
Show InChI InChI=1S/C32H31F2N3O2/c33-32(34)29-22-7-1-3-9-24(22)31(25-10-4-2-8-23(25)30(29)32)37-17-15-36(16-18-37)19-21(38)20-39-28-13-5-12-27-26(28)11-6-14-35-27/h1-14,21,29-31,38H,15-20H2/t21-,29-,30+,31-/m1/s1
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n/an/an/a 73n/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: binding in membrane vesicle from CEM/VLB100 cells


J Pharmacol Exp Ther 290: 854-62 (1999)


BindingDB Entry DOI: 10.7270/Q2G1623R
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50423815
PNG
(CHEMBL1822217)
Show SMILES COc1cc(O)c2c(oc(-c3ccccc3)c(OC)c2=O)c1C(C)(C)C=C
Show InChI InChI=1S/C22H22O5/c1-6-22(2,3)17-15(25-4)12-14(23)16-18(24)21(26-5)19(27-20(16)17)13-10-8-7-9-11-13/h6-12,23H,1H2,2-5H3
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n/an/an/a 151n/an/an/an/an/a



Chosun University

Curated by ChEMBL


Assay Description
Binding affinity to ABCB1 nucleotide binding domain 2


Eur J Med Chem 46: 4078-88 (2011)


Article DOI: 10.1016/j.ejmech.2011.06.008
BindingDB Entry DOI: 10.7270/Q2FJ2J3W
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50423816
PNG
(CHEMBL193777)
Show SMILES COc1ccc(cc1)-c1oc2c(c(O)cc(O)c2c(=O)c1O)C(C)(C)C=C
Show InChI InChI=1S/C21H20O6/c1-5-21(2,3)16-14(23)10-13(22)15-17(24)18(25)19(27-20(15)16)11-6-8-12(26-4)9-7-11/h5-10,22-23,25H,1H2,2-4H3
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n/an/an/a 200n/an/an/an/an/a



Chosun University

Curated by ChEMBL


Assay Description
Binding affinity to ABCB1 nucleotide binding domain 2


Eur J Med Chem 46: 4078-88 (2011)


Article DOI: 10.1016/j.ejmech.2011.06.008
BindingDB Entry DOI: 10.7270/Q2FJ2J3W
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50423804
PNG
(CHEMBL191602)
Show SMILES CC(C)(C=C)c1c(O)cc(O)c2c1oc(cc2=O)-c1ccccc1
Show InChI InChI=1S/C20H18O4/c1-4-20(2,3)18-15(23)10-13(21)17-14(22)11-16(24-19(17)18)12-8-6-5-7-9-12/h4-11,21,23H,1H2,2-3H3
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n/an/an/a 200n/an/an/an/an/a



Chosun University

Curated by ChEMBL


Assay Description
Binding affinity to ABCB1 nucleotide binding domain 2


Eur J Med Chem 46: 4078-88 (2011)


Article DOI: 10.1016/j.ejmech.2011.06.008
BindingDB Entry DOI: 10.7270/Q2FJ2J3W
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50423811
PNG
(CHEMBL1822218)
Show SMILES CC(C)=Cc1c(O)cc2oc(-c3ccccc3)c(O)c(=O)c2c1O
Show InChI InChI=1S/C19H16O5/c1-10(2)8-12-13(20)9-14-15(16(12)21)17(22)18(23)19(24-14)11-6-4-3-5-7-11/h3-9,20-21,23H,1-2H3
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n/an/an/a 209n/an/an/an/an/a



Chosun University

Curated by ChEMBL


Assay Description
Binding affinity to ABCB1 nucleotide binding domain 2


Eur J Med Chem 46: 4078-88 (2011)


Article DOI: 10.1016/j.ejmech.2011.06.008
BindingDB Entry DOI: 10.7270/Q2FJ2J3W
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50423797
PNG
(CHEMBL164060)
Show SMILES CC(C)c1c(O)cc2oc(cc(=O)c2c1O)-c1ccccc1
Show InChI InChI=1S/C18H16O4/c1-10(2)16-12(19)9-15-17(18(16)21)13(20)8-14(22-15)11-6-4-3-5-7-11/h3-10,19,21H,1-2H3
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n/an/an/a 209n/an/an/an/an/a



Chosun University

Curated by ChEMBL


Assay Description
Binding affinity to ABCB1 nucleotide binding domain 2


Eur J Med Chem 46: 4078-88 (2011)


Article DOI: 10.1016/j.ejmech.2011.06.008
BindingDB Entry DOI: 10.7270/Q2FJ2J3W
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50423812
PNG
(CHEMBL1822219)
Show SMILES CC(C)=Cc1c(O)cc(O)c2c1oc(-c1ccccc1)c(O)c2=O
Show InChI InChI=1S/C19H16O5/c1-10(2)8-12-13(20)9-14(21)15-16(22)17(23)18(24-19(12)15)11-6-4-3-5-7-11/h3-9,20-21,23H,1-2H3
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n/an/an/a 219n/an/an/an/an/a



Chosun University

Curated by ChEMBL


Assay Description
Binding affinity to ABCB1 nucleotide binding domain 2


Eur J Med Chem 46: 4078-88 (2011)


Article DOI: 10.1016/j.ejmech.2011.06.008
BindingDB Entry DOI: 10.7270/Q2FJ2J3W
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50423798
PNG
(CHEMBL166131)
Show SMILES CC(C)Oc1cc2oc(cc(=O)c2c(O)c1C(C)C)-c1ccccc1
Show InChI InChI=1S/C21H22O4/c1-12(2)19-17(24-13(3)4)11-18-20(21(19)23)15(22)10-16(25-18)14-8-6-5-7-9-14/h5-13,23H,1-4H3
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n/an/an/a 282n/an/an/an/an/a



Chosun University

Curated by ChEMBL


Assay Description
Binding affinity to ABCB1 nucleotide binding domain 2


Eur J Med Chem 46: 4078-88 (2011)


Article DOI: 10.1016/j.ejmech.2011.06.008
BindingDB Entry DOI: 10.7270/Q2FJ2J3W
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50423805
PNG
(CHEMBL1822224)
Show SMILES CC(C)=Cc1c(O)cc(O)c2c1oc(cc2=O)-c1ccccc1
Show InChI InChI=1S/C19H16O4/c1-11(2)8-13-14(20)9-15(21)18-16(22)10-17(23-19(13)18)12-6-4-3-5-7-12/h3-10,20-21H,1-2H3
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n/an/an/a 282n/an/an/an/an/a



Chosun University

Curated by ChEMBL


Assay Description
Binding affinity to ABCB1 nucleotide binding domain 2


Eur J Med Chem 46: 4078-88 (2011)


Article DOI: 10.1016/j.ejmech.2011.06.008
BindingDB Entry DOI: 10.7270/Q2FJ2J3W
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50423803
PNG
(CHEMBL1822223)
Show SMILES CC(C)=Cc1c(O)cc2oc(cc(=O)c2c1O)-c1ccccc1
Show InChI InChI=1S/C19H16O4/c1-11(2)8-13-14(20)9-17-18(19(13)22)15(21)10-16(23-17)12-6-4-3-5-7-12/h3-10,20,22H,1-2H3
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n/an/an/a 302n/an/an/an/an/a



Chosun University

Curated by ChEMBL


Assay Description
Binding affinity to ABCB1 nucleotide binding domain 2


Eur J Med Chem 46: 4078-88 (2011)


Article DOI: 10.1016/j.ejmech.2011.06.008
BindingDB Entry DOI: 10.7270/Q2FJ2J3W
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50423799
PNG
(CHEMBL165452)
Show SMILES Oc1cc2oc(cc(=O)c2c(O)c1Cc1ccccc1)-c1ccccc1
Show InChI InChI=1S/C22H16O4/c23-17-12-20-21(22(25)16(17)11-14-7-3-1-4-8-14)18(24)13-19(26-20)15-9-5-2-6-10-15/h1-10,12-13,23,25H,11H2
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n/an/an/a 339n/an/an/an/an/a



Chosun University

Curated by ChEMBL


Assay Description
Binding affinity to ABCB1 nucleotide binding domain 2


Eur J Med Chem 46: 4078-88 (2011)


Article DOI: 10.1016/j.ejmech.2011.06.008
BindingDB Entry DOI: 10.7270/Q2FJ2J3W
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50423810
PNG
(CHEMBL189433)
Show SMILES CC(C)(C=C)c1c(O)cc(O)c2c1oc(-c1ccccc1)c(O)c2=O
Show InChI InChI=1S/C20H18O5/c1-4-20(2,3)15-13(22)10-12(21)14-16(23)17(24)18(25-19(14)15)11-8-6-5-7-9-11/h4-10,21-22,24H,1H2,2-3H3
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n/an/an/a 447n/an/an/an/an/a



Chosun University

Curated by ChEMBL


Assay Description
Binding affinity to ABCB1 nucleotide binding domain 2


Eur J Med Chem 46: 4078-88 (2011)


Article DOI: 10.1016/j.ejmech.2011.06.008
BindingDB Entry DOI: 10.7270/Q2FJ2J3W
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50423809
PNG
(CHEMBL1822228)
Show SMILES CC(C)(C=C)c1c(O)cc(O)c2c1oc(cc2=O)-c1ccc(O)cc1
Show InChI InChI=1S/C20H18O5/c1-4-20(2,3)18-15(24)9-13(22)17-14(23)10-16(25-19(17)18)11-5-7-12(21)8-6-11/h4-10,21-22,24H,1H2,2-3H3
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n/an/an/a 708n/an/an/an/an/a



Chosun University

Curated by ChEMBL


Assay Description
Binding affinity to ABCB1 nucleotide binding domain 2


Eur J Med Chem 46: 4078-88 (2011)


Article DOI: 10.1016/j.ejmech.2011.06.008
BindingDB Entry DOI: 10.7270/Q2FJ2J3W
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50423796
PNG
(CHEMBL165408)
Show SMILES CC(C)Oc1cc(O)c2c(c1)oc(cc2=O)-c1ccccc1
Show InChI InChI=1S/C18H16O4/c1-11(2)21-13-8-14(19)18-15(20)10-16(22-17(18)9-13)12-6-4-3-5-7-12/h3-11,19H,1-2H3
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n/an/an/a 1.00E+3n/an/an/an/an/a



Chosun University

Curated by ChEMBL


Assay Description
Binding affinity to ABCB1 nucleotide binding domain 2


Eur J Med Chem 46: 4078-88 (2011)


Article DOI: 10.1016/j.ejmech.2011.06.008
BindingDB Entry DOI: 10.7270/Q2FJ2J3W
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50423800
PNG
(CHEMBL165621)
Show SMILES Oc1cc(O)c2c(oc(cc2=O)-c2ccccc2)c1Cc1ccccc1
Show InChI InChI=1S/C22H16O4/c23-17-12-18(24)21-19(25)13-20(15-9-5-2-6-10-15)26-22(21)16(17)11-14-7-3-1-4-8-14/h1-10,12-13,23-24H,11H2
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n/an/an/a 1.00E+3n/an/an/an/an/a



Chosun University

Curated by ChEMBL


Assay Description
Binding affinity to ABCB1 nucleotide binding domain 2


Eur J Med Chem 46: 4078-88 (2011)


Article DOI: 10.1016/j.ejmech.2011.06.008
BindingDB Entry DOI: 10.7270/Q2FJ2J3W
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
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 1.10E+3n/an/an/an/an/a



Chosun University

Curated by ChEMBL


Assay Description
Binding affinity to ABCB1 nucleotide binding domain 2


Eur J Med Chem 46: 4078-88 (2011)


Article DOI: 10.1016/j.ejmech.2011.06.008
BindingDB Entry DOI: 10.7270/Q2FJ2J3W
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50338977
PNG
(5-Hydroxy-6-methyl-7-methoxy-flavone | 5-Hydroxy-7...)
Show SMILES COc1cc2oc(cc(=O)c2c(O)c1C)-c1ccccc1
Show InChI InChI=1S/C17H14O4/c1-10-13(20-2)9-15-16(17(10)19)12(18)8-14(21-15)11-6-4-3-5-7-11/h3-9,19H,1-2H3
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n/an/an/a 1.29E+3n/an/an/an/an/a



Chosun University

Curated by ChEMBL


Assay Description
Binding affinity to ABCB1 nucleotide binding domain 2


Eur J Med Chem 46: 4078-88 (2011)


Article DOI: 10.1016/j.ejmech.2011.06.008
BindingDB Entry DOI: 10.7270/Q2FJ2J3W
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50423813
PNG
(CHEMBL1822220)
Show SMILES Oc1cc2oc(C(c3ccccc3)c3ccccc3)c(O)c(O)c2c(=O)c1
Show InChI InChI=1S/C22H16O5/c23-15-11-16(24)19-17(12-15)27-22(21(26)20(19)25)18(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-12,18,23,25-26H
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n/an/an/a 2.00E+3n/an/an/an/an/a



Chosun University

Curated by ChEMBL


Assay Description
Binding affinity to ABCB1 nucleotide binding domain 2


Eur J Med Chem 46: 4078-88 (2011)


Article DOI: 10.1016/j.ejmech.2011.06.008
BindingDB Entry DOI: 10.7270/Q2FJ2J3W
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50423795
PNG
(CHEMBL1822222)
Show SMILES Oc1cc(O)c2c(c1)oc(cc2=O)-c1ccc(I)cc1
Show InChI InChI=1S/C15H9IO4/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-7,17-18H
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n/an/an/a 2.19E+3n/an/an/an/an/a



Chosun University

Curated by ChEMBL


Assay Description
Binding affinity to ABCB1 nucleotide binding domain 2


Eur J Med Chem 46: 4078-88 (2011)


Article DOI: 10.1016/j.ejmech.2011.06.008
BindingDB Entry DOI: 10.7270/Q2FJ2J3W
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50012278
PNG
((2ALPHA,2''BETA,3BETA,4ALPHA,5BETA)-VINCALEUKOBLAS...)
Show SMILES CC[C@]1(O)C[C@@H]2CN(C1)CCc1c([nH]c3ccccc13)[C@@](C2)(C(=O)OC)c1cc2c(cc1OC)N(C)[C@@H]1[C@]22CCN3CC=C[C@](CC)([C@@H]23)[C@@H](OC(C)=O)[C@]1(O)C(=O)OC
Show InChI InChI=1S/C46H58N4O9/c1-8-42(54)23-28-24-45(40(52)57-6,36-30(15-19-49(25-28)26-42)29-13-10-11-14-33(29)47-36)32-21-31-34(22-35(32)56-5)48(4)38-44(31)17-20-50-18-12-16-43(9-2,37(44)50)39(59-27(3)51)46(38,55)41(53)58-7/h10-14,16,21-22,28,37-39,47,54-55H,8-9,15,17-20,23-26H2,1-7H3/t28-,37-,38+,39+,42-,43+,44+,45-,46-/m0/s1
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n/an/an/a 3.00E+3n/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: binding in membrane vesicle from CEM/VLB100 cells


J Pharmacol Exp Ther 290: 854-62 (1999)


BindingDB Entry DOI: 10.7270/Q2G1623R
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50423792
PNG
(CHEMBL163960)
Show SMILES Cc1c(O)cc2oc(cc(=O)c2c1O)-c1ccccc1
Show InChI InChI=1S/C16H12O4/c1-9-11(17)7-14-15(16(9)19)12(18)8-13(20-14)10-5-3-2-4-6-10/h2-8,17,19H,1H3
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n/an/an/a 3.09E+3n/an/an/an/an/a



Chosun University

Curated by ChEMBL


Assay Description
Binding affinity to ABCB1 nucleotide binding domain 2


Eur J Med Chem 46: 4078-88 (2011)


Article DOI: 10.1016/j.ejmech.2011.06.008
BindingDB Entry DOI: 10.7270/Q2FJ2J3W
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
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 3.98E+3n/an/an/an/an/a



Chosun University

Curated by ChEMBL


Assay Description
Binding affinity to ABCB1 nucleotide binding domain 2


Eur J Med Chem 46: 4078-88 (2011)


Article DOI: 10.1016/j.ejmech.2011.06.008
BindingDB Entry DOI: 10.7270/Q2FJ2J3W
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
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 4.47E+3n/an/an/an/an/a



Chosun University

Curated by ChEMBL


Assay Description
Binding affinity to ABCB1 nucleotide binding domain 2


Eur J Med Chem 46: 4078-88 (2011)


Article DOI: 10.1016/j.ejmech.2011.06.008
BindingDB Entry DOI: 10.7270/Q2FJ2J3W
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
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 5.89E+3n/an/an/an/an/a



Chosun University

Curated by ChEMBL


Assay Description
Binding affinity to ABCB1 nucleotide binding domain 2


Eur J Med Chem 46: 4078-88 (2011)


Article DOI: 10.1016/j.ejmech.2011.06.008
BindingDB Entry DOI: 10.7270/Q2FJ2J3W
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50423793
PNG
(NSC-80687 | TECHTOCHRYSIN)
Show SMILES COc1cc(O)c2c(c1)oc(cc2=O)-c1ccccc1
Show InChI InChI=1S/C16H12O4/c1-19-11-7-12(17)16-13(18)9-14(20-15(16)8-11)10-5-3-2-4-6-10/h2-9,17H,1H3
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n/an/an/a 6.31E+3n/an/an/an/an/a



Chosun University

Curated by ChEMBL


Assay Description
Binding affinity to ABCB1 nucleotide binding domain 2


Eur J Med Chem 46: 4078-88 (2011)


Article DOI: 10.1016/j.ejmech.2011.06.008
BindingDB Entry DOI: 10.7270/Q2FJ2J3W
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50423794
PNG
(CHEMBL1821732)
Show SMILES Oc1cc(O)c2c(c1)oc(cc2=O)-c1ccc(F)c(F)c1
Show InChI InChI=1S/C15H8F2O4/c16-9-2-1-7(3-10(9)17)13-6-12(20)15-11(19)4-8(18)5-14(15)21-13/h1-6,18-19H
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n/an/an/a 6.31E+3n/an/an/an/an/a



Chosun University

Curated by ChEMBL


Assay Description
Binding affinity to ABCB1 nucleotide binding domain 2


Eur J Med Chem 46: 4078-88 (2011)


Article DOI: 10.1016/j.ejmech.2011.06.008
BindingDB Entry DOI: 10.7270/Q2FJ2J3W
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
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 6.76E+3n/an/an/an/an/a



Chosun University

Curated by ChEMBL


Assay Description
Binding affinity to ABCB1 nucleotide binding domain 2


Eur J Med Chem 46: 4078-88 (2011)


Article DOI: 10.1016/j.ejmech.2011.06.008
BindingDB Entry DOI: 10.7270/Q2FJ2J3W
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
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 6.76E+3n/an/an/an/an/a



Chosun University

Curated by ChEMBL


Assay Description
Binding affinity to ABCB1 nucleotide binding domain 2


Eur J Med Chem 46: 4078-88 (2011)


Article DOI: 10.1016/j.ejmech.2011.06.008
BindingDB Entry DOI: 10.7270/Q2FJ2J3W
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM7460
PNG
(2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4H-chrome...)
Show SMILES Oc1cc(O)c2c(c1)oc(-c1ccc(O)c(O)c1)c(O)c2=O
Show InChI InChI=1S/C15H10O7/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/h1-5,16-19,21H
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n/an/an/a 7.08E+3n/an/an/an/an/a



Chosun University

Curated by ChEMBL


Assay Description
Binding affinity to ABCB1 nucleotide binding domain 2


Eur J Med Chem 46: 4078-88 (2011)


Article DOI: 10.1016/j.ejmech.2011.06.008
BindingDB Entry DOI: 10.7270/Q2FJ2J3W
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50423814
PNG
(CHEMBL1822221)
Show SMILES COc1c(oc2cc(O)cc(O)c2c1=O)-c1ccccc1
Show InChI InChI=1S/C16H12O5/c1-20-16-14(19)13-11(18)7-10(17)8-12(13)21-15(16)9-5-3-2-4-6-9/h2-8,17-18H,1H3
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n/an/an/a 8.91E+3n/an/an/an/an/a



Chosun University

Curated by ChEMBL


Assay Description
Binding affinity to ABCB1 nucleotide binding domain 2


Eur J Med Chem 46: 4078-88 (2011)


Article DOI: 10.1016/j.ejmech.2011.06.008
BindingDB Entry DOI: 10.7270/Q2FJ2J3W
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM7461
PNG
(5,7-dihydroxy-2-phenyl-4H-chromen-4-one | 5,7-dihy...)
Show SMILES Oc1cc(O)c2c(c1)oc(cc2=O)-c1ccccc1
Show InChI InChI=1S/C15H10O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-8,16-17H
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n/an/an/a 8.91E+3n/an/an/an/an/a



Chosun University

Curated by ChEMBL


Assay Description
Binding affinity to ABCB1 nucleotide binding domain 2


Eur J Med Chem 46: 4078-88 (2011)


Article DOI: 10.1016/j.ejmech.2011.06.008
BindingDB Entry DOI: 10.7270/Q2FJ2J3W
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM7458
PNG
(5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one...)
Show SMILES Oc1ccc(cc1)-c1cc(=O)c2c(O)cc(O)cc2o1
Show InChI InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-7,16-18H
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n/an/an/a 1.00E+4n/an/an/an/an/a



Chosun University

Curated by ChEMBL


Assay Description
Binding affinity to ABCB1 nucleotide binding domain 2


Eur J Med Chem 46: 4078-88 (2011)


Article DOI: 10.1016/j.ejmech.2011.06.008
BindingDB Entry DOI: 10.7270/Q2FJ2J3W
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50187668
PNG
(3-Hydroxyflavone | 3-Hydroxyflavone (12) | 3-hydro...)
Show SMILES Oc1c(oc2ccccc2c1=O)-c1ccccc1
Show InChI InChI=1S/C15H10O3/c16-13-11-8-4-5-9-12(11)18-15(14(13)17)10-6-2-1-3-7-10/h1-9,17H
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n/an/an/a 1.00E+4n/an/an/an/an/a



Chosun University

Curated by ChEMBL


Assay Description
Binding affinity to ABCB1 nucleotide binding domain 2


Eur J Med Chem 46: 4078-88 (2011)


Article DOI: 10.1016/j.ejmech.2011.06.008
BindingDB Entry DOI: 10.7270/Q2FJ2J3W
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM19459
PNG
(5,7-dihydroxy-3-(4-hydroxyphenyl)-4H-chromen-4-one...)
Show SMILES Oc1ccc(cc1)-c1coc2cc(O)cc(O)c2c1=O
Show InChI InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H
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n/an/an/a 2.63E+4n/an/an/an/an/a



Chosun University

Curated by ChEMBL


Assay Description
Binding affinity to ABCB1 nucleotide binding domain 2


Eur J Med Chem 46: 4078-88 (2011)


Article DOI: 10.1016/j.ejmech.2011.06.008
BindingDB Entry DOI: 10.7270/Q2FJ2J3W
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50028962
PNG
(CHEMBL275638 | flavone)
Show SMILES O=c1cc(oc2ccccc12)-c1ccccc1
Show InChI InChI=1S/C15H10O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-10H
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n/an/an/a 3.39E+4n/an/an/an/an/a



Chosun University

Curated by ChEMBL


Assay Description
Binding affinity to ABCB1 nucleotide binding domain 2


Eur J Med Chem 46: 4078-88 (2011)


Article DOI: 10.1016/j.ejmech.2011.06.008
BindingDB Entry DOI: 10.7270/Q2FJ2J3W
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM26664
PNG
(7-Hydroxy-flavone, 5a | 7-Hydroxyflavone, 11 | 7-h...)
Show SMILES Oc1ccc2c(c1)oc(cc2=O)-c1ccccc1
Show InChI InChI=1S/C15H10O3/c16-11-6-7-12-13(17)9-14(18-15(12)8-11)10-4-2-1-3-5-10/h1-9,16H
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n/an/an/a 3.47E+4n/an/an/an/an/a



Chosun University

Curated by ChEMBL


Assay Description
Binding affinity to ABCB1 nucleotide binding domain 2


Eur J Med Chem 46: 4078-88 (2011)


Article DOI: 10.1016/j.ejmech.2011.06.008
BindingDB Entry DOI: 10.7270/Q2FJ2J3W
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50201796
PNG
(CHEBI:5677 | HERNANDEZINE | Hernandezine)
Show SMILES COc1ccc2C[C@@H]3N(C)CCc4c(OC)c(OC)c(OC)c(Oc5cc6[C@H](Cc7ccc(Oc1c2)cc7)N(C)CCc6cc5OC)c34
Show InChI InChI=1S/C39H44N2O7/c1-40-16-14-25-21-32(43-4)34-22-28(25)29(40)18-23-8-11-26(12-9-23)47-33-20-24(10-13-31(33)42-3)19-30-35-27(15-17-41(30)2)36(44-5)38(45-6)39(46-7)37(35)48-34/h8-13,20-22,29-30H,14-19H2,1-7H3/t29-,30-/m0/s1
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20n/an/an/an/an/an/an/an/a



Chang Gung Memorial Hospital

Curated by ChEMBL


Assay Description
Binding affinity to Vanadate-sensitive ABCB1 (unknown origin)


J Nat Prod 79: 2135-42 (2016)


Article DOI: 10.1021/acs.jnatprod.6b00597
BindingDB Entry DOI: 10.7270/Q29G5PSQ
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
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=1S/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+/m1/s1
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100n/an/an/an/an/an/an/an/a



Bulgarian Academy of Sciences

Curated by ChEMBL


Assay Description
Concentration giving half of the maximal ATPase activity calculated for the high-affinity binding site of the CHO P-Glycoprotein (P-gp) in two-affini...


J Med Chem 45: 5671-86 (2002)


Article DOI: 10.1021/jm020941h
BindingDB Entry DOI: 10.7270/Q23B60VG
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50012278
PNG
((2ALPHA,2''BETA,3BETA,4ALPHA,5BETA)-VINCALEUKOBLAS...)
Show SMILES CC[C@]1(O)C[C@@H]2CN(C1)CCc1c([nH]c3ccccc13)[C@@](C2)(C(=O)OC)c1cc2c(cc1OC)N(C)[C@@H]1[C@]22CCN3CC=C[C@](CC)([C@@H]23)[C@@H](OC(C)=O)[C@]1(O)C(=O)OC
Show InChI InChI=1S/C46H58N4O9/c1-8-42(54)23-28-24-45(40(52)57-6,36-30(15-19-49(25-28)26-42)29-13-10-11-14-33(29)47-36)32-21-31-34(22-35(32)56-5)48(4)38-44(31)17-20-50-18-12-16-43(9-2,37(44)50)39(59-27(3)51)46(38,55)41(53)58-7/h10-14,16,21-22,28,37-39,47,54-55H,8-9,15,17-20,23-26H2,1-7H3/t28-,37-,38+,39+,42-,43+,44+,45-,46-/m0/s1
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100n/an/an/an/an/an/an/an/a



Bulgarian Academy of Sciences

Curated by ChEMBL


Assay Description
High affinity constant at binding site of human P-Glycoprotein (P-gp) in two-affinity model


J Med Chem 45: 5671-86 (2002)


Article DOI: 10.1021/jm020941h
BindingDB Entry DOI: 10.7270/Q23B60VG
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM20607
PNG
((2-{4-[(1Z)-1,2-diphenylbut-1-en-1-yl]phenoxy}ethy...)
Show SMILES CC\C(=C(/c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1
Show InChI InChI=1S/C26H29NO/c1-4-25(21-11-7-5-8-12-21)26(22-13-9-6-10-14-22)23-15-17-24(18-16-23)28-20-19-27(2)3/h5-18H,4,19-20H2,1-3H3/b26-25-
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100n/an/an/an/an/an/an/an/a



Bulgarian Academy of Sciences

Curated by ChEMBL


Assay Description
Concentration giving half of the maximal ATPase activity calculated for the high-affinity binding site of the CHO P-Glycoprotein (P-gp) in two-affini...


J Med Chem 45: 5671-86 (2002)


Article DOI: 10.1021/jm020941h
BindingDB Entry DOI: 10.7270/Q23B60VG
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50121978
PNG
(2-(6-Amino-3-imino-3H-xanthen-9-yl)-benzoic acid m...)
Show SMILES COC(=O)c1ccccc1-c1c2ccc(N)cc2oc2cc(=N)ccc12
Show InChI InChI=1S/C21H16N2O3/c1-25-21(24)15-5-3-2-4-14(15)20-16-8-6-12(22)10-18(16)26-19-11-13(23)7-9-17(19)20/h2-11,22H,23H2,1H3
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100n/an/an/an/an/an/an/an/a



Bulgarian Academy of Sciences

Curated by ChEMBL


Assay Description
High affinity constant at binding site of human P-Glycoprotein (P-gp) in two-affinity model


J Med Chem 45: 5671-86 (2002)


Article DOI: 10.1021/jm020941h
BindingDB Entry DOI: 10.7270/Q23B60VG
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50115973
PNG
(CHEMBL3612151)
Show SMILES CCN(CC)CCCn1c(=O)\c(=C\c2cc(OC)c(OC)c(OC)c2)s\c1=C1\C(=O)Nc2ccc(F)cc12
Show InChI InChI=1S/C28H32FN3O5S/c1-6-31(7-2)11-8-12-32-27(34)23(15-17-13-21(35-3)25(37-5)22(14-17)36-4)38-28(32)24-19-16-18(29)9-10-20(19)30-26(24)33/h9-10,13-16H,6-8,11-12H2,1-5H3,(H,30,33)/b23-15-,28-24+
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120n/an/an/an/an/an/an/an/a



The First Affiliated Hospital of Dalian Medical University

Curated by ChEMBL


Assay Description
Inhibition of P-glycoprotein in human drug-resistant K562/ADR cells assessed as reduction in P-gp mediated rhodamine 123 efflux by spectrofluorometry


Eur J Med Chem 101: 126-32 (2015)


Article DOI: 10.1016/j.ejmech.2015.06.002
BindingDB Entry DOI: 10.7270/Q2PN97FH
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50115974
PNG
(CHEMBL3612170)
Show SMILES CCN(CC)CCCn1c(=O)\c(=C\c2cc(OC)c(OC)c(OC)c2)s\c1=C1/C(=O)Nc2ccc(F)cc12
Show InChI InChI=1S/C28H32FN3O5S/c1-6-31(7-2)11-8-12-32-27(34)23(15-17-13-21(35-3)25(37-5)22(14-17)36-4)38-28(32)24-19-16-18(29)9-10-20(19)30-26(24)33/h9-10,13-16H,6-8,11-12H2,1-5H3,(H,30,33)/b23-15-,28-24-
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120n/an/an/an/an/an/an/an/a



The First Affiliated Hospital of Dalian Medical University

Curated by ChEMBL


Assay Description
Inhibition of P-glycoprotein in human drug-resistant K562/ADR cells assessed as reduction in P-gp mediated rhodamine 123 efflux by spectrofluorometry


Eur J Med Chem 101: 126-32 (2015)


Article DOI: 10.1016/j.ejmech.2015.06.002
BindingDB Entry DOI: 10.7270/Q2PN97FH
More data for this
Ligand-Target Pair
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