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Compile Data Set for Download or QSAR

Found 30 hits from China Medical University   
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 1


(Homo sapiens (Human))
BDBM50185028
PNG
(CHEMBL3823024)
Show SMILES Cc1cccc(c1)-c1coc2c(c(O)cc3occ(-c4cccc(C)c4)c(=O)c23)c1=O
Show InChI InChI=1S/C26H18O5/c1-14-5-3-7-16(9-14)18-12-30-21-11-20(27)22-24(28)19(17-8-4-6-15(2)10-17)13-31-26(22)23(21)25(18)29/h3-13,27H,1-2H3
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n/an/a 39n/an/an/an/an/an/a



China Medical University

Curated by ChEMBL


Assay Description
Inhibition of full length human ABCB1 expressed in Flp-In-293 cells assessed as potentiation of vincristine-induced cytotoxicity by measuring vincris...


Eur J Med Chem 118: 219-29 (2016)


Article DOI: 10.1016/j.ejmech.2016.03.070
BindingDB Entry DOI: 10.7270/Q21R6SF4
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50185028
PNG
(CHEMBL3823024)
Show SMILES Cc1cccc(c1)-c1coc2c(c(O)cc3occ(-c4cccc(C)c4)c(=O)c23)c1=O
Show InChI InChI=1S/C26H18O5/c1-14-5-3-7-16(9-14)18-12-30-21-11-20(27)22-24(28)19(17-8-4-6-15(2)10-17)13-31-26(22)23(21)25(18)29/h3-13,27H,1-2H3
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n/an/a 40n/an/an/an/an/an/a



China Medical University

Curated by ChEMBL


Assay Description
Inhibition of full length human ABCB1 expressed in Flp-In-293 cells assessed as potentiation of paclitaxel-induced cytotoxicity by measuring paclitax...


Eur J Med Chem 118: 219-29 (2016)


Article DOI: 10.1016/j.ejmech.2016.03.070
BindingDB Entry DOI: 10.7270/Q21R6SF4
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50185028
PNG
(CHEMBL3823024)
Show SMILES Cc1cccc(c1)-c1coc2c(c(O)cc3occ(-c4cccc(C)c4)c(=O)c23)c1=O
Show InChI InChI=1S/C26H18O5/c1-14-5-3-7-16(9-14)18-12-30-21-11-20(27)22-24(28)19(17-8-4-6-15(2)10-17)13-31-26(22)23(21)25(18)29/h3-13,27H,1-2H3
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n/an/a 52n/an/an/an/an/an/a



China Medical University

Curated by ChEMBL


Assay Description
Inhibition of ABCB1 in human KBVIN cells assessed as potentiation of paclitaxel-induced cytotoxicity by measuring paclitaxel IC50 at 10 uM after 72 h...


Eur J Med Chem 118: 219-29 (2016)


Article DOI: 10.1016/j.ejmech.2016.03.070
BindingDB Entry DOI: 10.7270/Q21R6SF4
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50185028
PNG
(CHEMBL3823024)
Show SMILES Cc1cccc(c1)-c1coc2c(c(O)cc3occ(-c4cccc(C)c4)c(=O)c23)c1=O
Show InChI InChI=1S/C26H18O5/c1-14-5-3-7-16(9-14)18-12-30-21-11-20(27)22-24(28)19(17-8-4-6-15(2)10-17)13-31-26(22)23(21)25(18)29/h3-13,27H,1-2H3
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n/an/a 53n/an/an/an/an/an/a



China Medical University

Curated by ChEMBL


Assay Description
Inhibition of full length human ABCB1 expressed in Flp-In-293 cells assessed as potentiation of vincristine-induced cytotoxicity by measuring vincris...


Eur J Med Chem 118: 219-29 (2016)


Article DOI: 10.1016/j.ejmech.2016.03.070
BindingDB Entry DOI: 10.7270/Q21R6SF4
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50185028
PNG
(CHEMBL3823024)
Show SMILES Cc1cccc(c1)-c1coc2c(c(O)cc3occ(-c4cccc(C)c4)c(=O)c23)c1=O
Show InChI InChI=1S/C26H18O5/c1-14-5-3-7-16(9-14)18-12-30-21-11-20(27)22-24(28)19(17-8-4-6-15(2)10-17)13-31-26(22)23(21)25(18)29/h3-13,27H,1-2H3
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n/an/a 60n/an/an/an/an/an/a



China Medical University

Curated by ChEMBL


Assay Description
Inhibition of full length human ABCB1 expressed in Flp-In-293 cells assessed as potentiation of paclitaxel-induced cytotoxicity by measuring paclitax...


Eur J Med Chem 118: 219-29 (2016)


Article DOI: 10.1016/j.ejmech.2016.03.070
BindingDB Entry DOI: 10.7270/Q21R6SF4
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50185028
PNG
(CHEMBL3823024)
Show SMILES Cc1cccc(c1)-c1coc2c(c(O)cc3occ(-c4cccc(C)c4)c(=O)c23)c1=O
Show InChI InChI=1S/C26H18O5/c1-14-5-3-7-16(9-14)18-12-30-21-11-20(27)22-24(28)19(17-8-4-6-15(2)10-17)13-31-26(22)23(21)25(18)29/h3-13,27H,1-2H3
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n/an/a 63n/an/an/an/an/an/a



China Medical University

Curated by ChEMBL


Assay Description
Inhibition of ABCB1 in human KBVIN cells assessed as potentiation of paclitaxel-induced cytotoxicity by measuring paclitaxel IC50 at 8 uM after 72 hr...


Eur J Med Chem 118: 219-29 (2016)


Article DOI: 10.1016/j.ejmech.2016.03.070
BindingDB Entry DOI: 10.7270/Q21R6SF4
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50185048
PNG
(CHEMBL3822838)
Show SMILES COc1ccc(cc1OC)-c1coc2c(c(O)cc3occ(-c4ccc(OC)c(OC)c4)c(=O)c23)c1=O
Show InChI InChI=1S/C28H22O9/c1-32-19-7-5-14(9-21(19)34-3)16-12-36-23-11-18(29)24-26(30)17(13-37-28(24)25(23)27(16)31)15-6-8-20(33-2)22(10-15)35-4/h5-13,29H,1-4H3
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n/an/a 68n/an/an/an/an/an/a



China Medical University

Curated by ChEMBL


Assay Description
Inhibition of full length human ABCB1 expressed in Flp-In-293 cells assessed as potentiation of paclitaxel-induced cytotoxicity by measuring paclitax...


Eur J Med Chem 118: 219-29 (2016)


Article DOI: 10.1016/j.ejmech.2016.03.070
BindingDB Entry DOI: 10.7270/Q21R6SF4
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50185048
PNG
(CHEMBL3822838)
Show SMILES COc1ccc(cc1OC)-c1coc2c(c(O)cc3occ(-c4ccc(OC)c(OC)c4)c(=O)c23)c1=O
Show InChI InChI=1S/C28H22O9/c1-32-19-7-5-14(9-21(19)34-3)16-12-36-23-11-18(29)24-26(30)17(13-37-28(24)25(23)27(16)31)15-6-8-20(33-2)22(10-15)35-4/h5-13,29H,1-4H3
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n/an/a 73n/an/an/an/an/an/a



China Medical University

Curated by ChEMBL


Assay Description
Inhibition of full length human ABCB1 expressed in Flp-In-293 cells assessed as potentiation of paclitaxel-induced cytotoxicity by measuring paclitax...


Eur J Med Chem 118: 219-29 (2016)


Article DOI: 10.1016/j.ejmech.2016.03.070
BindingDB Entry DOI: 10.7270/Q21R6SF4
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50185047
PNG
(CHEMBL3822907)
Show SMILES COc1ccc(cc1)-c1coc2c(c(O)cc3occ(-c4ccc(OC)cc4)c(=O)c23)c1=O
Show InChI InChI=1S/C26H18O7/c1-30-16-7-3-14(4-8-16)18-12-32-21-11-20(27)22-24(28)19(13-33-26(22)23(21)25(18)29)15-5-9-17(31-2)10-6-15/h3-13,27H,1-2H3
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n/an/a 79n/an/an/an/an/an/a



China Medical University

Curated by ChEMBL


Assay Description
Inhibition of full length human ABCB1 expressed in Flp-In-293 cells assessed as potentiation of paclitaxel-induced cytotoxicity by measuring paclitax...


Eur J Med Chem 118: 219-29 (2016)


Article DOI: 10.1016/j.ejmech.2016.03.070
BindingDB Entry DOI: 10.7270/Q21R6SF4
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50185048
PNG
(CHEMBL3822838)
Show SMILES COc1ccc(cc1OC)-c1coc2c(c(O)cc3occ(-c4ccc(OC)c(OC)c4)c(=O)c23)c1=O
Show InChI InChI=1S/C28H22O9/c1-32-19-7-5-14(9-21(19)34-3)16-12-36-23-11-18(29)24-26(30)17(13-37-28(24)25(23)27(16)31)15-6-8-20(33-2)22(10-15)35-4/h5-13,29H,1-4H3
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n/an/a 85n/an/an/an/an/an/a



China Medical University

Curated by ChEMBL


Assay Description
Inhibition of full length human ABCB1 expressed in Flp-In-293 cells assessed as potentiation of vincristine-induced cytotoxicity by measuring vincris...


Eur J Med Chem 118: 219-29 (2016)


Article DOI: 10.1016/j.ejmech.2016.03.070
BindingDB Entry DOI: 10.7270/Q21R6SF4
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50185028
PNG
(CHEMBL3823024)
Show SMILES Cc1cccc(c1)-c1coc2c(c(O)cc3occ(-c4cccc(C)c4)c(=O)c23)c1=O
Show InChI InChI=1S/C26H18O5/c1-14-5-3-7-16(9-14)18-12-30-21-11-20(27)22-24(28)19(17-8-4-6-15(2)10-17)13-31-26(22)23(21)25(18)29/h3-13,27H,1-2H3
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n/an/a 96n/an/an/an/an/an/a



China Medical University

Curated by ChEMBL


Assay Description
Inhibition of ABCB1 in human KBVIN cells assessed as potentiation of vincristine-induced cytotoxicity by measuring vincristine IC50 at 10 uM after 72...


Eur J Med Chem 118: 219-29 (2016)


Article DOI: 10.1016/j.ejmech.2016.03.070
BindingDB Entry DOI: 10.7270/Q21R6SF4
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50185048
PNG
(CHEMBL3822838)
Show SMILES COc1ccc(cc1OC)-c1coc2c(c(O)cc3occ(-c4ccc(OC)c(OC)c4)c(=O)c23)c1=O
Show InChI InChI=1S/C28H22O9/c1-32-19-7-5-14(9-21(19)34-3)16-12-36-23-11-18(29)24-26(30)17(13-37-28(24)25(23)27(16)31)15-6-8-20(33-2)22(10-15)35-4/h5-13,29H,1-4H3
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n/an/a 203n/an/an/an/an/an/a



China Medical University

Curated by ChEMBL


Assay Description
Inhibition of full length human ABCB1 expressed in Flp-In-293 cells assessed as potentiation of vincristine-induced cytotoxicity by measuring vincris...


Eur J Med Chem 118: 219-29 (2016)


Article DOI: 10.1016/j.ejmech.2016.03.070
BindingDB Entry DOI: 10.7270/Q21R6SF4
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50185047
PNG
(CHEMBL3822907)
Show SMILES COc1ccc(cc1)-c1coc2c(c(O)cc3occ(-c4ccc(OC)cc4)c(=O)c23)c1=O
Show InChI InChI=1S/C26H18O7/c1-30-16-7-3-14(4-8-16)18-12-32-21-11-20(27)22-24(28)19(13-33-26(22)23(21)25(18)29)15-5-9-17(31-2)10-6-15/h3-13,27H,1-2H3
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n/an/a 303n/an/an/an/an/an/a



China Medical University

Curated by ChEMBL


Assay Description
Inhibition of full length human ABCB1 expressed in Flp-In-293 cells assessed as potentiation of paclitaxel-induced cytotoxicity by measuring paclitax...


Eur J Med Chem 118: 219-29 (2016)


Article DOI: 10.1016/j.ejmech.2016.03.070
BindingDB Entry DOI: 10.7270/Q21R6SF4
More data for this
Ligand-Target Pair
Protein tyrosine phosphatase type IVA 2


(Homo sapiens)
BDBM50312665
PNG
(CHEMBL1088572 | Sodium 2-(2-Fluorophenyl)-6,7-meth...)
Show SMILES OP([O-])(=O)OC1CC(=Nc2cc3OCOc3cc12)c1ccccc1F
Show InChI InChI=1S/C16H13FNO6P/c17-11-4-2-1-3-9(11)12-6-14(24-25(19,20)21)10-5-15-16(23-8-22-15)7-13(10)18-12/h1-5,7,14H,6,8H2,(H2,19,20,21)/p-1
PDB
MMDB

NCI pathway
KEGG

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n/an/a 314n/an/an/an/an/an/a



China Medical University

Curated by ChEMBL


Assay Description
Inhibition of human PTP4A2 by enzyme assay


J Med Chem 53: 1616-26 (2010)


Article DOI: 10.1021/jm901292j
BindingDB Entry DOI: 10.7270/Q2XG9R8X
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50185028
PNG
(CHEMBL3823024)
Show SMILES Cc1cccc(c1)-c1coc2c(c(O)cc3occ(-c4cccc(C)c4)c(=O)c23)c1=O
Show InChI InChI=1S/C26H18O5/c1-14-5-3-7-16(9-14)18-12-30-21-11-20(27)22-24(28)19(17-8-4-6-15(2)10-17)13-31-26(22)23(21)25(18)29/h3-13,27H,1-2H3
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n/an/a 390n/an/an/an/an/an/a



China Medical University

Curated by ChEMBL


Assay Description
Inhibition of ABCB1 in human KBVIN cells assessed as potentiation of vincristine-induced cytotoxicity by measuring vincristine IC50 at 8 uM after 72 ...


Eur J Med Chem 118: 219-29 (2016)


Article DOI: 10.1016/j.ejmech.2016.03.070
BindingDB Entry DOI: 10.7270/Q21R6SF4
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50185047
PNG
(CHEMBL3822907)
Show SMILES COc1ccc(cc1)-c1coc2c(c(O)cc3occ(-c4ccc(OC)cc4)c(=O)c23)c1=O
Show InChI InChI=1S/C26H18O7/c1-30-16-7-3-14(4-8-16)18-12-32-21-11-20(27)22-24(28)19(13-33-26(22)23(21)25(18)29)15-5-9-17(31-2)10-6-15/h3-13,27H,1-2H3
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n/an/a 500n/an/an/an/an/an/a



China Medical University

Curated by ChEMBL


Assay Description
Inhibition of full length human ABCB1 expressed in Flp-In-293 cells assessed as potentiation of vincristine-induced cytotoxicity by measuring vincris...


Eur J Med Chem 118: 219-29 (2016)


Article DOI: 10.1016/j.ejmech.2016.03.070
BindingDB Entry DOI: 10.7270/Q21R6SF4
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50185047
PNG
(CHEMBL3822907)
Show SMILES COc1ccc(cc1)-c1coc2c(c(O)cc3occ(-c4ccc(OC)cc4)c(=O)c23)c1=O
Show InChI InChI=1S/C26H18O7/c1-30-16-7-3-14(4-8-16)18-12-32-21-11-20(27)22-24(28)19(13-33-26(22)23(21)25(18)29)15-5-9-17(31-2)10-6-15/h3-13,27H,1-2H3
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n/an/a 544n/an/an/an/an/an/a



China Medical University

Curated by ChEMBL


Assay Description
Inhibition of full length human ABCB1 expressed in Flp-In-293 cells assessed as potentiation of doxorubicin-induced cytotoxicity by measuring doxorub...


Eur J Med Chem 118: 219-29 (2016)


Article DOI: 10.1016/j.ejmech.2016.03.070
BindingDB Entry DOI: 10.7270/Q21R6SF4
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50185047
PNG
(CHEMBL3822907)
Show SMILES COc1ccc(cc1)-c1coc2c(c(O)cc3occ(-c4ccc(OC)cc4)c(=O)c23)c1=O
Show InChI InChI=1S/C26H18O7/c1-30-16-7-3-14(4-8-16)18-12-32-21-11-20(27)22-24(28)19(13-33-26(22)23(21)25(18)29)15-5-9-17(31-2)10-6-15/h3-13,27H,1-2H3
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n/an/a 576n/an/an/an/an/an/a



China Medical University

Curated by ChEMBL


Assay Description
Inhibition of full length human ABCB1 expressed in Flp-In-293 cells assessed as potentiation of doxorubicin-induced cytotoxicity by measuring doxorub...


Eur J Med Chem 118: 219-29 (2016)


Article DOI: 10.1016/j.ejmech.2016.03.070
BindingDB Entry DOI: 10.7270/Q21R6SF4
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50185047
PNG
(CHEMBL3822907)
Show SMILES COc1ccc(cc1)-c1coc2c(c(O)cc3occ(-c4ccc(OC)cc4)c(=O)c23)c1=O
Show InChI InChI=1S/C26H18O7/c1-30-16-7-3-14(4-8-16)18-12-32-21-11-20(27)22-24(28)19(13-33-26(22)23(21)25(18)29)15-5-9-17(31-2)10-6-15/h3-13,27H,1-2H3
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n/an/a 577n/an/an/an/an/an/a



China Medical University

Curated by ChEMBL


Assay Description
Inhibition of full length human ABCB1 expressed in Flp-In-293 cells assessed as potentiation of vincristine-induced cytotoxicity by measuring vincris...


Eur J Med Chem 118: 219-29 (2016)


Article DOI: 10.1016/j.ejmech.2016.03.070
BindingDB Entry DOI: 10.7270/Q21R6SF4
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50185028
PNG
(CHEMBL3823024)
Show SMILES Cc1cccc(c1)-c1coc2c(c(O)cc3occ(-c4cccc(C)c4)c(=O)c23)c1=O
Show InChI InChI=1S/C26H18O5/c1-14-5-3-7-16(9-14)18-12-30-21-11-20(27)22-24(28)19(17-8-4-6-15(2)10-17)13-31-26(22)23(21)25(18)29/h3-13,27H,1-2H3
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n/an/a 586n/an/an/an/an/an/a



China Medical University

Curated by ChEMBL


Assay Description
Inhibition of full length human ABCB1 expressed in Flp-In-293 cells assessed as potentiation of doxorubicin-induced cytotoxicity by measuring doxorub...


Eur J Med Chem 118: 219-29 (2016)


Article DOI: 10.1016/j.ejmech.2016.03.070
BindingDB Entry DOI: 10.7270/Q21R6SF4
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50185048
PNG
(CHEMBL3822838)
Show SMILES COc1ccc(cc1OC)-c1coc2c(c(O)cc3occ(-c4ccc(OC)c(OC)c4)c(=O)c23)c1=O
Show InChI InChI=1S/C28H22O9/c1-32-19-7-5-14(9-21(19)34-3)16-12-36-23-11-18(29)24-26(30)17(13-37-28(24)25(23)27(16)31)15-6-8-20(33-2)22(10-15)35-4/h5-13,29H,1-4H3
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n/an/a 594n/an/an/an/an/an/a



China Medical University

Curated by ChEMBL


Assay Description
Inhibition of full length human ABCB1 expressed in Flp-In-293 cells assessed as potentiation of doxorubicin-induced cytotoxicity by measuring doxorub...


Eur J Med Chem 118: 219-29 (2016)


Article DOI: 10.1016/j.ejmech.2016.03.070
BindingDB Entry DOI: 10.7270/Q21R6SF4
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50185048
PNG
(CHEMBL3822838)
Show SMILES COc1ccc(cc1OC)-c1coc2c(c(O)cc3occ(-c4ccc(OC)c(OC)c4)c(=O)c23)c1=O
Show InChI InChI=1S/C28H22O9/c1-32-19-7-5-14(9-21(19)34-3)16-12-36-23-11-18(29)24-26(30)17(13-37-28(24)25(23)27(16)31)15-6-8-20(33-2)22(10-15)35-4/h5-13,29H,1-4H3
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n/an/a 597n/an/an/an/an/an/a



China Medical University

Curated by ChEMBL


Assay Description
Inhibition of full length human ABCB1 expressed in Flp-In-293 cells assessed as potentiation of doxorubicin-induced cytotoxicity by measuring doxorub...


Eur J Med Chem 118: 219-29 (2016)


Article DOI: 10.1016/j.ejmech.2016.03.070
BindingDB Entry DOI: 10.7270/Q21R6SF4
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50185028
PNG
(CHEMBL3823024)
Show SMILES Cc1cccc(c1)-c1coc2c(c(O)cc3occ(-c4cccc(C)c4)c(=O)c23)c1=O
Show InChI InChI=1S/C26H18O5/c1-14-5-3-7-16(9-14)18-12-30-21-11-20(27)22-24(28)19(17-8-4-6-15(2)10-17)13-31-26(22)23(21)25(18)29/h3-13,27H,1-2H3
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n/an/a 664n/an/an/an/an/an/a



China Medical University

Curated by ChEMBL


Assay Description
Inhibition of full length human ABCB1 expressed in Flp-In-293 cells assessed as potentiation of doxorubicin-induced cytotoxicity by measuring doxorub...


Eur J Med Chem 118: 219-29 (2016)


Article DOI: 10.1016/j.ejmech.2016.03.070
BindingDB Entry DOI: 10.7270/Q21R6SF4
More data for this
Ligand-Target Pair
Protein tyrosine phosphatase type IVA 1


(Homo sapiens)
BDBM50312665
PNG
(CHEMBL1088572 | Sodium 2-(2-Fluorophenyl)-6,7-meth...)
Show SMILES OP([O-])(=O)OC1CC(=Nc2cc3OCOc3cc12)c1ccccc1F
Show InChI InChI=1S/C16H13FNO6P/c17-11-4-2-1-3-9(11)12-6-14(24-25(19,20)21)10-5-15-16(23-8-22-15)7-13(10)18-12/h1-5,7,14H,6,8H2,(H2,19,20,21)/p-1
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n/an/a 676n/an/an/an/an/an/a



China Medical University

Curated by ChEMBL


Assay Description
Inhibition of human PTP4A1 by enzyme assay


J Med Chem 53: 1616-26 (2010)


Article DOI: 10.1021/jm901292j
BindingDB Entry DOI: 10.7270/Q2XG9R8X
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50312665
PNG
(CHEMBL1088572 | Sodium 2-(2-Fluorophenyl)-6,7-meth...)
Show SMILES OP([O-])(=O)OC1CC(=Nc2cc3OCOc3cc12)c1ccccc1F
Show InChI InChI=1S/C16H13FNO6P/c17-11-4-2-1-3-9(11)12-6-14(24-25(19,20)21)10-5-15-16(23-8-22-15)7-13(10)18-12/h1-5,7,14H,6,8H2,(H2,19,20,21)/p-1
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n/an/a 1.62E+3n/an/an/an/an/an/a



China Medical University

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin S by enzyme assay


J Med Chem 53: 1616-26 (2010)


Article DOI: 10.1021/jm901292j
BindingDB Entry DOI: 10.7270/Q2XG9R8X
More data for this
Ligand-Target Pair
Cathepsin E


(Homo sapiens (Human))
BDBM50312665
PNG
(CHEMBL1088572 | Sodium 2-(2-Fluorophenyl)-6,7-meth...)
Show SMILES OP([O-])(=O)OC1CC(=Nc2cc3OCOc3cc12)c1ccccc1F
Show InChI InChI=1S/C16H13FNO6P/c17-11-4-2-1-3-9(11)12-6-14(24-25(19,20)21)10-5-15-16(23-8-22-15)7-13(10)18-12/h1-5,7,14H,6,8H2,(H2,19,20,21)/p-1
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n/an/a 1.71E+3n/an/an/an/an/an/a



China Medical University

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin E by enzyme assay


J Med Chem 53: 1616-26 (2010)


Article DOI: 10.1021/jm901292j
BindingDB Entry DOI: 10.7270/Q2XG9R8X
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50312665
PNG
(CHEMBL1088572 | Sodium 2-(2-Fluorophenyl)-6,7-meth...)
Show SMILES OP([O-])(=O)OC1CC(=Nc2cc3OCOc3cc12)c1ccccc1F
Show InChI InChI=1S/C16H13FNO6P/c17-11-4-2-1-3-9(11)12-6-14(24-25(19,20)21)10-5-15-16(23-8-22-15)7-13(10)18-12/h1-5,7,14H,6,8H2,(H2,19,20,21)/p-1
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n/an/a 3.22E+3n/an/an/an/an/an/a



China Medical University

Curated by ChEMBL


Assay Description
Inhibition of human CYP2D6 by enzyme assay


J Med Chem 53: 1616-26 (2010)


Article DOI: 10.1021/jm901292j
BindingDB Entry DOI: 10.7270/Q2XG9R8X
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 4A3


(Homo sapiens)
BDBM50312665
PNG
(CHEMBL1088572 | Sodium 2-(2-Fluorophenyl)-6,7-meth...)
Show SMILES OP([O-])(=O)OC1CC(=Nc2cc3OCOc3cc12)c1ccccc1F
Show InChI InChI=1S/C16H13FNO6P/c17-11-4-2-1-3-9(11)12-6-14(24-25(19,20)21)10-5-15-16(23-8-22-15)7-13(10)18-12/h1-5,7,14H,6,8H2,(H2,19,20,21)/p-1
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n/an/a 4.93E+3n/an/an/an/an/an/a



China Medical University

Curated by ChEMBL


Assay Description
Inhibition of human PTP4A3 by enzyme assay


J Med Chem 53: 1616-26 (2010)


Article DOI: 10.1021/jm901292j
BindingDB Entry DOI: 10.7270/Q2XG9R8X
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (human))
BDBM50312665
PNG
(CHEMBL1088572 | Sodium 2-(2-Fluorophenyl)-6,7-meth...)
Show SMILES OP([O-])(=O)OC1CC(=Nc2cc3OCOc3cc12)c1ccccc1F
Show InChI InChI=1S/C16H13FNO6P/c17-11-4-2-1-3-9(11)12-6-14(24-25(19,20)21)10-5-15-16(23-8-22-15)7-13(10)18-12/h1-5,7,14H,6,8H2,(H2,19,20,21)/p-1
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n/an/a 9.79E+3n/an/an/an/an/an/a



China Medical University

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin D by enzyme assay


J Med Chem 53: 1616-26 (2010)


Article DOI: 10.1021/jm901292j
BindingDB Entry DOI: 10.7270/Q2XG9R8X
More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50251393
PNG
(CHEMBL519266 | Rhynchophylline)
Show SMILES CC[C@H]1CN2CC[C@@]3([C@@H]2C[C@@H]1\C(=C/OC)C(=O)OC)C(=O)Nc1ccccc31
Show InChI InChI=1S/C22H28N2O4/c1-4-14-12-24-10-9-22(17-7-5-6-8-18(17)23-21(22)26)19(24)11-15(14)16(13-27-2)20(25)28-3/h5-8,13-15,19H,4,9-12H2,1-3H3,(H,23,26)/b16-13+/t14-,15-,19-,22+/m0/s1
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n/an/a 7.73E+5n/an/an/an/an/an/a



China Medical University

Curated by ChEMBL


Assay Description
Inhibition of human ERG channel


J Nat Prod 72: 830-4 (2010)


Article DOI: 10.1021/np800729q
BindingDB Entry DOI: 10.7270/Q2R78F7D
More data for this
Ligand-Target Pair