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Compile Data Set for Download or QSAR

Found 39 hits with Last Name = 'sokolova' and Initial = 'e'   
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
Multidrug resistance-associated protein 1


(Homo sapiens (Human))
BDBM50030659
PNG
(CHEMBL3342116)
Show SMILES CCOC(=O)c1c(C)nc2sc(C(=O)c3ccccc3)c(N)c2c1-c1cc(OC)c(OC)c(OC)c1
Show InChI InChI=1S/C27H26N2O6S/c1-6-35-27(31)19-14(2)29-26-21(22(28)25(36-26)23(30)15-10-8-7-9-11-15)20(19)16-12-17(32-3)24(34-5)18(13-16)33-4/h7-13H,6,28H2,1-5H3
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n/an/an/an/a 5.20E+3n/an/an/an/a



Institute of Organic Synthesis

Curated by ChEMBL


Assay Description
Modulation of MRP1 mediated drug efflux in doxorubicin-resistant human H69 cells assessed as accumulation of calcein AM incubated for 15 mins prior t...


Bioorg Med Chem 22: 5860-70 (2014)


Article DOI: 10.1016/j.bmc.2014.09.023
BindingDB Entry DOI: 10.7270/Q24F1SBQ
More data for this
Ligand-Target Pair
5'-AMP-activated protein kinase catalytic subunit alpha-1/subunit beta-1/subunit gamma-1


(Homo sapiens (Human))
BDBM50512680
PNG
(CHEMBL4469542)
Show SMILES Br.N#Cc1ccccc1-c1ccc(CN2C3=NCCN3c3ccccc23)cc1 |t:15|
Show InChI InChI=1S/C23H18N4/c24-15-19-5-1-2-6-20(19)18-11-9-17(10-12-18)16-27-22-8-4-3-7-21(22)26-14-13-25-23(26)27/h1-12H,13-14,16H2
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n/an/an/an/a 1.09E+5n/an/an/an/a



Volgograd State Medical University

Curated by ChEMBL


Assay Description
Activation of C-terminal His tagged human recombinant full length AMPK alpha1/beta1/gamma1 expressed in baculovirus infected Sf9 cells using SAMS pep...


Bioorg Med Chem Lett 29: 2443-2447 (2019)


Article DOI: 10.1016/j.bmcl.2019.07.035
BindingDB Entry DOI: 10.7270/Q2QF8X6H
More data for this
Ligand-Target Pair
Multidrug resistance-associated protein 1


(Homo sapiens (Human))
BDBM50030671
PNG
(CHEMBL3342118)
Show SMILES CCOC(=O)c1c(C)nc2sc(C(=O)c3ccc(OC)cc3OC)c(N)c2c1-c1cc(OC)c(OC)c(OC)c1
Show InChI InChI=1S/C29H30N2O8S/c1-8-39-29(33)21-14(2)31-28-23(22(21)15-11-19(36-5)26(38-7)20(12-15)37-6)24(30)27(40-28)25(32)17-10-9-16(34-3)13-18(17)35-4/h9-13H,8,30H2,1-7H3
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n/an/an/an/a 1.24E+4n/an/an/an/a



Institute of Organic Synthesis

Curated by ChEMBL


Assay Description
Modulation of MRP1 mediated drug efflux in doxorubicin-resistant human H69 cells assessed as accumulation of calcein AM incubated for 15 mins prior t...


Bioorg Med Chem 22: 5860-70 (2014)


Article DOI: 10.1016/j.bmc.2014.09.023
BindingDB Entry DOI: 10.7270/Q24F1SBQ
More data for this
Ligand-Target Pair
Multidrug resistance-associated protein 1


(Homo sapiens (Human))
BDBM50030672
PNG
(CHEMBL3342123)
Show SMILES COCCOC(=O)c1c(C)nc2sc(C(=O)c3ccccc3)c(N)c2c1-c1cc(OC)c(OC)c(OC)c1
Show InChI InChI=1S/C28H28N2O7S/c1-15-20(28(32)37-12-11-33-2)21(17-13-18(34-3)25(36-5)19(14-17)35-4)22-23(29)26(38-27(22)30-15)24(31)16-9-7-6-8-10-16/h6-10,13-14H,11-12,29H2,1-5H3
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n/an/an/an/a 3.90E+3n/an/an/an/a



Institute of Organic Synthesis

Curated by ChEMBL


Assay Description
Modulation of MRP1 mediated drug efflux in doxorubicin-resistant human H69 cells assessed as accumulation of calcein AM incubated for 15 mins prior t...


Bioorg Med Chem 22: 5860-70 (2014)


Article DOI: 10.1016/j.bmc.2014.09.023
BindingDB Entry DOI: 10.7270/Q24F1SBQ
More data for this
Ligand-Target Pair
Multidrug resistance-associated protein 1


(Homo sapiens (Human))
BDBM50030673
PNG
(CHEMBL3342124)
Show SMILES COCCOC(=O)c1c(C)nc2sc(C(=O)c3ccc(OC)cc3)c(N)c2c1-c1cc(OC)c(OC)c(OC)c1
Show InChI InChI=1S/C29H30N2O8S/c1-15-21(29(33)39-12-11-34-2)22(17-13-19(36-4)26(38-6)20(14-17)37-5)23-24(30)27(40-28(23)31-15)25(32)16-7-9-18(35-3)10-8-16/h7-10,13-14H,11-12,30H2,1-6H3
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n/an/an/an/a 1.10E+3n/an/an/an/a



Institute of Organic Synthesis

Curated by ChEMBL


Assay Description
Modulation of MRP1 mediated drug efflux in doxorubicin-resistant human H69 cells assessed as accumulation of calcein AM incubated for 15 mins prior t...


Bioorg Med Chem 22: 5860-70 (2014)


Article DOI: 10.1016/j.bmc.2014.09.023
BindingDB Entry DOI: 10.7270/Q24F1SBQ
More data for this
Ligand-Target Pair
Multidrug resistance-associated protein 1


(Homo sapiens (Human))
BDBM50030675
PNG
(CHEMBL3342125)
Show SMILES COCCOC(=O)c1c(C)nc2sc(C(=O)c3ccc(OC)cc3OC)c(N)c2c1-c1cc(OC)c(OC)c(OC)c1
Show InChI InChI=1S/C30H32N2O9S/c1-15-22(30(34)41-11-10-35-2)23(16-12-20(38-5)27(40-7)21(13-16)39-6)24-25(31)28(42-29(24)32-15)26(33)18-9-8-17(36-3)14-19(18)37-4/h8-9,12-14H,10-11,31H2,1-7H3
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n/an/an/an/a 7.00E+3n/an/an/an/a



Institute of Organic Synthesis

Curated by ChEMBL


Assay Description
Modulation of MRP1 mediated drug efflux in doxorubicin-resistant human H69 cells assessed as accumulation of calcein AM incubated for 15 mins prior t...


Bioorg Med Chem 22: 5860-70 (2014)


Article DOI: 10.1016/j.bmc.2014.09.023
BindingDB Entry DOI: 10.7270/Q24F1SBQ
More data for this
Ligand-Target Pair
Broad substrate specificity ATP-binding cassette transporter ABCG2


(Homo sapiens (Human))
BDBM81939
PNG
(CAS_52-53-9 | NSC_62969 | VERAPAMIL)
Show SMILES COc1ccc(CCN(C)CCCC(C#N)(C(C)C)c2ccc(OC)c(OC)c2)cc1OC
Show InChI InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3
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n/an/an/an/a 3.73E+4n/an/an/an/a



Institute of Organic Synthesis

Curated by ChEMBL


Assay Description
Modulation of BCRP1 mediated drug efflux in mitoxantrone-resistant human MES-SA cells assessed as accumulation of hoechst 33342 incubated for 15 mins...


Bioorg Med Chem 22: 5860-70 (2014)


Article DOI: 10.1016/j.bmc.2014.09.023
BindingDB Entry DOI: 10.7270/Q24F1SBQ
More data for this
Ligand-Target Pair
Broad substrate specificity ATP-binding cassette transporter ABCG2


(Homo sapiens (Human))
BDBM50030677
PNG
(CHEMBL3344541)
Show SMILES COc1ccc(cc1)C(=O)c1sc2nc(C)c(C(C)=O)c(-c3cc(OC)c(OC)c(OC)c3)c2c1N
Show InChI InChI=1S/C27H26N2O6S/c1-13-20(14(2)30)21(16-11-18(33-4)25(35-6)19(12-16)34-5)22-23(28)26(36-27(22)29-13)24(31)15-7-9-17(32-3)10-8-15/h7-12H,28H2,1-6H3
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n/an/an/an/a 2.60E+3n/an/an/an/a



Institute of Organic Synthesis

Curated by ChEMBL


Assay Description
Modulation of BCRP1 mediated drug efflux in mitoxantrone-resistant human MES-SA cells assessed as accumulation of hoechst 33342 incubated for 15 mins...


Bioorg Med Chem 22: 5860-70 (2014)


Article DOI: 10.1016/j.bmc.2014.09.023
BindingDB Entry DOI: 10.7270/Q24F1SBQ
More data for this
Ligand-Target Pair
Broad substrate specificity ATP-binding cassette transporter ABCG2


(Homo sapiens (Human))
BDBM50030678
PNG
(CHEMBL3344542)
Show SMILES COC(=O)c1c(C)nc2sc(C(=O)c3ccc(OC)cc3)c(N)c2c1-c1ccc(OC)cc1
Show InChI InChI=1S/C25H22N2O5S/c1-13-18(25(29)32-4)19(14-5-9-16(30-2)10-6-14)20-21(26)23(33-24(20)27-13)22(28)15-7-11-17(31-3)12-8-15/h5-12H,26H2,1-4H3
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n/an/an/an/a 700n/an/an/an/a



Institute of Organic Synthesis

Curated by ChEMBL


Assay Description
Modulation of BCRP1 mediated drug efflux in mitoxantrone-resistant human MES-SA cells assessed as accumulation of hoechst 33342 incubated for 15 mins...


Bioorg Med Chem 22: 5860-70 (2014)


Article DOI: 10.1016/j.bmc.2014.09.023
BindingDB Entry DOI: 10.7270/Q24F1SBQ
More data for this
Ligand-Target Pair
Broad substrate specificity ATP-binding cassette transporter ABCG2


(Homo sapiens (Human))
BDBM50030679
PNG
(CHEMBL3344543)
Show SMILES COC(=O)c1c(C)nc2sc(C(=O)c3ccc(OC)cc3)c(N)c2c1-c1ccc(OC)c(OC)c1
Show InChI InChI=1S/C26H24N2O6S/c1-13-19(26(30)34-5)20(15-8-11-17(32-3)18(12-15)33-4)21-22(27)24(35-25(21)28-13)23(29)14-6-9-16(31-2)10-7-14/h6-12H,27H2,1-5H3
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n/an/an/an/a 3.60E+3n/an/an/an/a



Institute of Organic Synthesis

Curated by ChEMBL


Assay Description
Modulation of BCRP1 mediated drug efflux in mitoxantrone-resistant human MES-SA cells assessed as accumulation of hoechst 33342 incubated for 15 mins...


Bioorg Med Chem 22: 5860-70 (2014)


Article DOI: 10.1016/j.bmc.2014.09.023
BindingDB Entry DOI: 10.7270/Q24F1SBQ
More data for this
Ligand-Target Pair
Broad substrate specificity ATP-binding cassette transporter ABCG2


(Homo sapiens (Human))
BDBM50030734
PNG
(CHEMBL3342110)
Show SMILES COC(=O)c1c(C)nc2sc(C(=O)c3ccc(OC)cc3OC)c(N)c2c1-c1ccc(OC)c(OC)c1
Show InChI InChI=1S/C27H26N2O7S/c1-13-20(27(31)36-6)21(14-7-10-17(33-3)19(11-14)35-5)22-23(28)25(37-26(22)29-13)24(30)16-9-8-15(32-2)12-18(16)34-4/h7-12H,28H2,1-6H3
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n/an/an/an/a 4.10E+3n/an/an/an/a



Institute of Organic Synthesis

Curated by ChEMBL


Assay Description
Modulation of BCRP1 mediated drug efflux in mitoxantrone-resistant human MES-SA cells assessed as accumulation of hoechst 33342 incubated for 15 mins...


Bioorg Med Chem 22: 5860-70 (2014)


Article DOI: 10.1016/j.bmc.2014.09.023
BindingDB Entry DOI: 10.7270/Q24F1SBQ
More data for this
Ligand-Target Pair
Broad substrate specificity ATP-binding cassette transporter ABCG2


(Homo sapiens (Human))
BDBM50030735
PNG
(CHEMBL3342113)
Show SMILES CCOC(=O)c1c(C)nc2sc(C(=O)c3ccc(OC)cc3)c(N)c2c1-c1ccc(OC)cc1
Show InChI InChI=1S/C26H24N2O5S/c1-5-33-26(30)19-14(2)28-25-21(20(19)15-6-10-17(31-3)11-7-15)22(27)24(34-25)23(29)16-8-12-18(32-4)13-9-16/h6-13H,5,27H2,1-4H3
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n/an/an/an/a 400n/an/an/an/a



Institute of Organic Synthesis

Curated by ChEMBL


Assay Description
Modulation of BCRP1 mediated drug efflux in mitoxantrone-resistant human MES-SA cells assessed as accumulation of hoechst 33342 incubated for 15 mins...


Bioorg Med Chem 22: 5860-70 (2014)


Article DOI: 10.1016/j.bmc.2014.09.023
BindingDB Entry DOI: 10.7270/Q24F1SBQ
More data for this
Ligand-Target Pair
Broad substrate specificity ATP-binding cassette transporter ABCG2


(Homo sapiens (Human))
BDBM50030659
PNG
(CHEMBL3342116)
Show SMILES CCOC(=O)c1c(C)nc2sc(C(=O)c3ccccc3)c(N)c2c1-c1cc(OC)c(OC)c(OC)c1
Show InChI InChI=1S/C27H26N2O6S/c1-6-35-27(31)19-14(2)29-26-21(22(28)25(36-26)23(30)15-10-8-7-9-11-15)20(19)16-12-17(32-3)24(34-5)18(13-16)33-4/h7-13H,6,28H2,1-5H3
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n/an/an/an/a 1.50E+3n/an/an/an/a



Institute of Organic Synthesis

Curated by ChEMBL


Assay Description
Modulation of BCRP1 mediated drug efflux in mitoxantrone-resistant human MES-SA cells assessed as accumulation of hoechst 33342 incubated for 15 mins...


Bioorg Med Chem 22: 5860-70 (2014)


Article DOI: 10.1016/j.bmc.2014.09.023
BindingDB Entry DOI: 10.7270/Q24F1SBQ
More data for this
Ligand-Target Pair
Broad substrate specificity ATP-binding cassette transporter ABCG2


(Homo sapiens (Human))
BDBM50030661
PNG
(CHEMBL3342117)
Show SMILES CCOC(=O)c1c(C)nc2sc(C(=O)c3ccc(OC)cc3)c(N)c2c1-c1cc(OC)c(OC)c(OC)c1
Show InChI InChI=1S/C28H28N2O7S/c1-7-37-28(32)20-14(2)30-27-22(21(20)16-12-18(34-4)25(36-6)19(13-16)35-5)23(29)26(38-27)24(31)15-8-10-17(33-3)11-9-15/h8-13H,7,29H2,1-6H3
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n/an/an/an/a 700n/an/an/an/a



Institute of Organic Synthesis

Curated by ChEMBL


Assay Description
Modulation of BCRP1 mediated drug efflux in mitoxantrone-resistant human MES-SA cells assessed as accumulation of hoechst 33342 incubated for 15 mins...


Bioorg Med Chem 22: 5860-70 (2014)


Article DOI: 10.1016/j.bmc.2014.09.023
BindingDB Entry DOI: 10.7270/Q24F1SBQ
More data for this
Ligand-Target Pair
Broad substrate specificity ATP-binding cassette transporter ABCG2


(Homo sapiens (Human))
BDBM50030671
PNG
(CHEMBL3342118)
Show SMILES CCOC(=O)c1c(C)nc2sc(C(=O)c3ccc(OC)cc3OC)c(N)c2c1-c1cc(OC)c(OC)c(OC)c1
Show InChI InChI=1S/C29H30N2O8S/c1-8-39-29(33)21-14(2)31-28-23(22(21)15-11-19(36-5)26(38-7)20(12-15)37-6)24(30)27(40-28)25(32)17-10-9-16(34-3)13-18(17)35-4/h9-13H,8,30H2,1-7H3
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n/an/an/an/a 2.60E+3n/an/an/an/a



Institute of Organic Synthesis

Curated by ChEMBL


Assay Description
Modulation of BCRP1 mediated drug efflux in mitoxantrone-resistant human MES-SA cells assessed as accumulation of hoechst 33342 incubated for 15 mins...


Bioorg Med Chem 22: 5860-70 (2014)


Article DOI: 10.1016/j.bmc.2014.09.023
BindingDB Entry DOI: 10.7270/Q24F1SBQ
More data for this
Ligand-Target Pair
Broad substrate specificity ATP-binding cassette transporter ABCG2


(Homo sapiens (Human))
BDBM50030736
PNG
(CHEMBL3342119)
Show SMILES CCOC(=O)c1c(C)nc2sc(C(=O)c3ccc(OC)cc3)c(N)c2c1-c1ccc(OCC)cc1
Show InChI InChI=1S/C27H26N2O5S/c1-5-33-19-13-7-16(8-14-19)21-20(27(31)34-6-2)15(3)29-26-22(21)23(28)25(35-26)24(30)17-9-11-18(32-4)12-10-17/h7-14H,5-6,28H2,1-4H3
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n/an/an/an/a 1.30E+3n/an/an/an/a



Institute of Organic Synthesis

Curated by ChEMBL


Assay Description
Modulation of BCRP1 mediated drug efflux in mitoxantrone-resistant human MES-SA cells assessed as accumulation of hoechst 33342 incubated for 15 mins...


Bioorg Med Chem 22: 5860-70 (2014)


Article DOI: 10.1016/j.bmc.2014.09.023
BindingDB Entry DOI: 10.7270/Q24F1SBQ
More data for this
Ligand-Target Pair
Broad substrate specificity ATP-binding cassette transporter ABCG2


(Homo sapiens (Human))
BDBM50030737
PNG
(CHEMBL3342121)
Show SMILES CCCCOC(=O)c1c(C)nc2sc(C(=O)c3ccc(OC)cc3)c(N)c2c1-c1cc(OC)c(OC)c(OC)c1
Show InChI InChI=1S/C30H32N2O7S/c1-7-8-13-39-30(34)22-16(2)32-29-24(23(22)18-14-20(36-4)27(38-6)21(15-18)37-5)25(31)28(40-29)26(33)17-9-11-19(35-3)12-10-17/h9-12,14-15H,7-8,13,31H2,1-6H3
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n/an/an/an/a 400n/an/an/an/a



Institute of Organic Synthesis

Curated by ChEMBL


Assay Description
Modulation of BCRP1 mediated drug efflux in mitoxantrone-resistant human MES-SA cells assessed as accumulation of hoechst 33342 incubated for 15 mins...


Bioorg Med Chem 22: 5860-70 (2014)


Article DOI: 10.1016/j.bmc.2014.09.023
BindingDB Entry DOI: 10.7270/Q24F1SBQ
More data for this
Ligand-Target Pair
Multidrug resistance-associated protein 1


(Homo sapiens (Human))
BDBM81939
PNG
(CAS_52-53-9 | NSC_62969 | VERAPAMIL)
Show SMILES COc1ccc(CCN(C)CCCC(C#N)(C(C)C)c2ccc(OC)c(OC)c2)cc1OC
Show InChI InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3
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n/an/an/an/a 2.78E+4n/an/an/an/a



Institute of Organic Synthesis

Curated by ChEMBL


Assay Description
Modulation of MRP1 mediated drug efflux in doxorubicin-resistant human H69 cells assessed as accumulation of calcein AM incubated for 15 mins prior t...


Bioorg Med Chem 22: 5860-70 (2014)


Article DOI: 10.1016/j.bmc.2014.09.023
BindingDB Entry DOI: 10.7270/Q24F1SBQ
More data for this
Ligand-Target Pair
Broad substrate specificity ATP-binding cassette transporter ABCG2


(Homo sapiens (Human))
BDBM50030738
PNG
(CHEMBL3342122)
Show SMILES COCCOC(=O)c1c(C)nc2sc(C(=O)c3ccc(OC)cc3)c(N)c2c1-c1ccc(OC)cc1
Show InChI InChI=1S/C27H26N2O6S/c1-15-20(27(31)35-14-13-32-2)21(16-5-9-18(33-3)10-6-16)22-23(28)25(36-26(22)29-15)24(30)17-7-11-19(34-4)12-8-17/h5-12H,13-14,28H2,1-4H3
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n/an/an/an/a 800n/an/an/an/a



Institute of Organic Synthesis

Curated by ChEMBL


Assay Description
Modulation of BCRP1 mediated drug efflux in mitoxantrone-resistant human MES-SA cells assessed as accumulation of hoechst 33342 incubated for 15 mins...


Bioorg Med Chem 22: 5860-70 (2014)


Article DOI: 10.1016/j.bmc.2014.09.023
BindingDB Entry DOI: 10.7270/Q24F1SBQ
More data for this
Ligand-Target Pair
Broad substrate specificity ATP-binding cassette transporter ABCG2


(Homo sapiens (Human))
BDBM50030672
PNG
(CHEMBL3342123)
Show SMILES COCCOC(=O)c1c(C)nc2sc(C(=O)c3ccccc3)c(N)c2c1-c1cc(OC)c(OC)c(OC)c1
Show InChI InChI=1S/C28H28N2O7S/c1-15-20(28(32)37-12-11-33-2)21(17-13-18(34-3)25(36-5)19(14-17)35-4)22-23(29)26(38-27(22)30-15)24(31)16-9-7-6-8-10-16/h6-10,13-14H,11-12,29H2,1-5H3
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n/an/an/an/a 1.30E+3n/an/an/an/a



Institute of Organic Synthesis

Curated by ChEMBL


Assay Description
Modulation of BCRP1 mediated drug efflux in mitoxantrone-resistant human MES-SA cells assessed as accumulation of hoechst 33342 incubated for 15 mins...


Bioorg Med Chem 22: 5860-70 (2014)


Article DOI: 10.1016/j.bmc.2014.09.023
BindingDB Entry DOI: 10.7270/Q24F1SBQ
More data for this
Ligand-Target Pair
Broad substrate specificity ATP-binding cassette transporter ABCG2


(Homo sapiens (Human))
BDBM50030673
PNG
(CHEMBL3342124)
Show SMILES COCCOC(=O)c1c(C)nc2sc(C(=O)c3ccc(OC)cc3)c(N)c2c1-c1cc(OC)c(OC)c(OC)c1
Show InChI InChI=1S/C29H30N2O8S/c1-15-21(29(33)39-12-11-34-2)22(17-13-19(36-4)26(38-6)20(14-17)37-5)23-24(30)27(40-28(23)31-15)25(32)16-7-9-18(35-3)10-8-16/h7-10,13-14H,11-12,30H2,1-6H3
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n/an/an/an/a 200n/an/an/an/a



Institute of Organic Synthesis

Curated by ChEMBL


Assay Description
Modulation of BCRP1 mediated drug efflux in mitoxantrone-resistant human MES-SA cells assessed as accumulation of hoechst 33342 incubated for 15 mins...


Bioorg Med Chem 22: 5860-70 (2014)


Article DOI: 10.1016/j.bmc.2014.09.023
BindingDB Entry DOI: 10.7270/Q24F1SBQ
More data for this
Ligand-Target Pair
Broad substrate specificity ATP-binding cassette transporter ABCG2


(Homo sapiens (Human))
BDBM50030675
PNG
(CHEMBL3342125)
Show SMILES COCCOC(=O)c1c(C)nc2sc(C(=O)c3ccc(OC)cc3OC)c(N)c2c1-c1cc(OC)c(OC)c(OC)c1
Show InChI InChI=1S/C30H32N2O9S/c1-15-22(30(34)41-11-10-35-2)23(16-12-20(38-5)27(40-7)21(13-16)39-6)24-25(31)28(42-29(24)32-15)26(33)18-9-8-17(36-3)14-19(18)37-4/h8-9,12-14H,10-11,31H2,1-7H3
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n/an/an/an/a 2.50E+3n/an/an/an/a



Institute of Organic Synthesis

Curated by ChEMBL


Assay Description
Modulation of BCRP1 mediated drug efflux in mitoxantrone-resistant human MES-SA cells assessed as accumulation of hoechst 33342 incubated for 15 mins...


Bioorg Med Chem 22: 5860-70 (2014)


Article DOI: 10.1016/j.bmc.2014.09.023
BindingDB Entry DOI: 10.7270/Q24F1SBQ
More data for this
Ligand-Target Pair
Broad substrate specificity ATP-binding cassette transporter ABCG2


(Homo sapiens (Human))
BDBM50030739
PNG
(CHEMBL3342127)
Show SMILES CCCOCCOC(=O)c1c(C)nc2sc(C(=O)c3ccc(OC)cc3)c(N)c2c1-c1cc(OC)c(OC)c(OC)c1
Show InChI InChI=1S/C31H34N2O8S/c1-7-12-40-13-14-41-31(35)23-17(2)33-30-25(24(23)19-15-21(37-4)28(39-6)22(16-19)38-5)26(32)29(42-30)27(34)18-8-10-20(36-3)11-9-18/h8-11,15-16H,7,12-14,32H2,1-6H3
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n/an/an/an/a 600n/an/an/an/a



Institute of Organic Synthesis

Curated by ChEMBL


Assay Description
Modulation of BCRP1 mediated drug efflux in mitoxantrone-resistant human MES-SA cells assessed as accumulation of hoechst 33342 incubated for 15 mins...


Bioorg Med Chem 22: 5860-70 (2014)


Article DOI: 10.1016/j.bmc.2014.09.023
BindingDB Entry DOI: 10.7270/Q24F1SBQ
More data for this
Ligand-Target Pair
Broad substrate specificity ATP-binding cassette transporter ABCG2


(Homo sapiens (Human))
BDBM50030740
PNG
(CHEMBL3342128)
Show SMILES CCOC(=O)c1c(nc2sc(C(=O)c3ccc(OC)cc3)c(N)c2c1-c1cc(OC)c(OC)c(OC)c1)-c1cc(OC)c(OC)c(OC)c1
Show InChI InChI=1S/C36H36N2O10S/c1-9-48-36(40)28-26(19-14-22(42-3)32(46-7)23(15-19)43-4)27-29(37)34(31(39)18-10-12-21(41-2)13-11-18)49-35(27)38-30(28)20-16-24(44-5)33(47-8)25(17-20)45-6/h10-17H,9,37H2,1-8H3
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n/an/an/an/a 3.00E+3n/an/an/an/a



Institute of Organic Synthesis

Curated by ChEMBL


Assay Description
Modulation of BCRP1 mediated drug efflux in mitoxantrone-resistant human MES-SA cells assessed as accumulation of hoechst 33342 incubated for 15 mins...


Bioorg Med Chem 22: 5860-70 (2014)


Article DOI: 10.1016/j.bmc.2014.09.023
BindingDB Entry DOI: 10.7270/Q24F1SBQ
More data for this
Ligand-Target Pair
Broad substrate specificity ATP-binding cassette transporter ABCG2


(Homo sapiens (Human))
BDBM50030741
PNG
(CHEMBL3342134)
Show SMILES CCOC(=O)c1c(C)nc2oc(C(=O)c3ccc(OC)cc3)c(N)c2c1-c1cc(OC)c(OC)c(OC)c1
Show InChI InChI=1S/C28H28N2O8/c1-7-37-28(32)20-14(2)30-27-22(21(20)16-12-18(34-4)25(36-6)19(13-16)35-5)23(29)26(38-27)24(31)15-8-10-17(33-3)11-9-15/h8-13H,7,29H2,1-6H3
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n/an/an/an/a 3.40E+3n/an/an/an/a



Institute of Organic Synthesis

Curated by ChEMBL


Assay Description
Modulation of BCRP1 mediated drug efflux in mitoxantrone-resistant human MES-SA cells assessed as accumulation of hoechst 33342 incubated for 15 mins...


Bioorg Med Chem 22: 5860-70 (2014)


Article DOI: 10.1016/j.bmc.2014.09.023
BindingDB Entry DOI: 10.7270/Q24F1SBQ
More data for this
Ligand-Target Pair
Multidrug resistance-associated protein 1


(Homo sapiens (Human))
BDBM50001285
PNG
((E)-3-((3-(2-(7-chloroquinolin-2-yl)vinyl)phenyl)(...)
Show SMILES CN(C)C(=O)CCSC(SCCC(O)=O)c1cccc(\C=C\c2ccc3ccc(Cl)cc3n2)c1
Show InChI InChI=1S/C26H27ClN2O3S2/c1-29(2)24(30)12-14-33-26(34-15-13-25(31)32)20-5-3-4-18(16-20)6-10-22-11-8-19-7-9-21(27)17-23(19)28-22/h3-11,16-17,26H,12-15H2,1-2H3,(H,31,32)/b10-6+
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n/an/an/an/a 1.24E+4n/an/an/an/a



Institute of Organic Synthesis

Curated by ChEMBL


Assay Description
Modulation of MRP1 mediated drug efflux in doxorubicin-resistant human H69 cells assessed as accumulation of calcein AM incubated for 15 mins prior t...


Bioorg Med Chem 22: 5860-70 (2014)


Article DOI: 10.1016/j.bmc.2014.09.023
BindingDB Entry DOI: 10.7270/Q24F1SBQ
More data for this
Ligand-Target Pair
Multidrug resistance-associated protein 1


(Homo sapiens (Human))
BDBM50030743
PNG
(CHEMBL1506885)
Show SMILES O=C(NCCCN1CCOCC1)c1cnn2c(cc(nc12)-c1ccccc1)-c1ccccc1
Show InChI InChI=1S/C26H27N5O2/c32-26(27-12-7-13-30-14-16-33-17-15-30)22-19-28-31-24(21-10-5-2-6-11-21)18-23(29-25(22)31)20-8-3-1-4-9-20/h1-6,8-11,18-19H,7,12-17H2,(H,27,32)
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n/an/an/an/a 9.80E+3n/an/an/an/a



Institute of Organic Synthesis

Curated by ChEMBL


Assay Description
Modulation of MRP1 mediated drug efflux in doxorubicin-resistant human H69 cells assessed as accumulation of calcein AM incubated for 15 mins prior t...


Bioorg Med Chem 22: 5860-70 (2014)


Article DOI: 10.1016/j.bmc.2014.09.023
BindingDB Entry DOI: 10.7270/Q24F1SBQ
More data for this
Ligand-Target Pair
Multidrug resistance-associated protein 1


(Homo sapiens (Human))
BDBM50030677
PNG
(CHEMBL3344541)
Show SMILES COc1ccc(cc1)C(=O)c1sc2nc(C)c(C(C)=O)c(-c3cc(OC)c(OC)c(OC)c3)c2c1N
Show InChI InChI=1S/C27H26N2O6S/c1-13-20(14(2)30)21(16-11-18(33-4)25(35-6)19(12-16)34-5)22-23(28)26(36-27(22)29-13)24(31)15-7-9-17(32-3)10-8-15/h7-12H,28H2,1-6H3
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n/an/an/an/a 6.60E+3n/an/an/an/a



Institute of Organic Synthesis

Curated by ChEMBL


Assay Description
Modulation of MRP1 mediated drug efflux in doxorubicin-resistant human H69 cells assessed as accumulation of calcein AM incubated for 15 mins prior t...


Bioorg Med Chem 22: 5860-70 (2014)


Article DOI: 10.1016/j.bmc.2014.09.023
BindingDB Entry DOI: 10.7270/Q24F1SBQ
More data for this
Ligand-Target Pair
Multidrug resistance-associated protein 1


(Homo sapiens (Human))
BDBM50030679
PNG
(CHEMBL3344543)
Show SMILES COC(=O)c1c(C)nc2sc(C(=O)c3ccc(OC)cc3)c(N)c2c1-c1ccc(OC)c(OC)c1
Show InChI InChI=1S/C26H24N2O6S/c1-13-19(26(30)34-5)20(15-8-11-17(32-3)18(12-15)33-4)21-22(27)24(35-25(21)28-13)23(29)14-6-9-16(31-2)10-7-14/h6-12H,27H2,1-5H3
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n/an/an/an/a 1.19E+4n/an/an/an/a



Institute of Organic Synthesis

Curated by ChEMBL


Assay Description
Modulation of MRP1 mediated drug efflux in doxorubicin-resistant human H69 cells assessed as accumulation of calcein AM incubated for 15 mins prior t...


Bioorg Med Chem 22: 5860-70 (2014)


Article DOI: 10.1016/j.bmc.2014.09.023
BindingDB Entry DOI: 10.7270/Q24F1SBQ
More data for this
Ligand-Target Pair
Multidrug resistance-associated protein 1


(Homo sapiens (Human))
BDBM50030734
PNG
(CHEMBL3342110)
Show SMILES COC(=O)c1c(C)nc2sc(C(=O)c3ccc(OC)cc3OC)c(N)c2c1-c1ccc(OC)c(OC)c1
Show InChI InChI=1S/C27H26N2O7S/c1-13-20(27(31)36-6)21(14-7-10-17(33-3)19(11-14)35-5)22-23(28)25(37-26(22)29-13)24(30)16-9-8-15(32-2)12-18(16)34-4/h7-12H,28H2,1-6H3
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n/an/an/an/a 4.14E+4n/an/an/an/a



Institute of Organic Synthesis

Curated by ChEMBL


Assay Description
Modulation of MRP1 mediated drug efflux in doxorubicin-resistant human H69 cells assessed as accumulation of calcein AM incubated for 15 mins prior t...


Bioorg Med Chem 22: 5860-70 (2014)


Article DOI: 10.1016/j.bmc.2014.09.023
BindingDB Entry DOI: 10.7270/Q24F1SBQ
More data for this
Ligand-Target Pair
5'-AMP-activated protein kinase catalytic subunit alpha-1/subunit beta-1/subunit gamma-1


(Homo sapiens (Human))
BDBM50512677
PNG
(CHEMBL4537753)
Show SMILES Br.N#Cc1ccccc1-c1ccc(CN2C3=NCCCCN3c3ccccc23)cc1 |t:15|
Show InChI InChI=1S/C25H22N4/c26-17-21-7-1-2-8-22(21)20-13-11-19(12-14-20)18-29-24-10-4-3-9-23(24)28-16-6-5-15-27-25(28)29/h1-4,7-14H,5-6,15-16,18H2
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n/an/an/an/a 447n/an/an/an/a



Volgograd State Medical University

Curated by ChEMBL


Assay Description
Activation of C-terminal His tagged human recombinant full length AMPK alpha1/beta1/gamma1 expressed in baculovirus infected Sf9 cells using SAMS pep...


Bioorg Med Chem Lett 29: 2443-2447 (2019)


Article DOI: 10.1016/j.bmcl.2019.07.035
BindingDB Entry DOI: 10.7270/Q2QF8X6H
More data for this
Ligand-Target Pair
5'-AMP-activated protein kinase catalytic subunit alpha-1/catalytic subunit alpha-2/subunit beta-1/subunit beta-2/subunit gamma-1/subunit gamma-2/subunit gamma-3


(Mus musculus)
BDBM50511116
PNG
(CHEMBL4167177)
Show SMILES [H][C@]12OC[C@@H](Oc3nc4nc(c(Cl)cc4[nH]3)-c3ccc(cc3)-c3ccccc3)[C@@]1([H])OC[C@H]2O |r|
Show InChI InChI=1S/C24H20ClN3O4/c25-16-10-17-23(28-24(26-17)32-19-12-31-21-18(29)11-30-22(19)21)27-20(16)15-8-6-14(7-9-15)13-4-2-1-3-5-13/h1-10,18-19,21-22,29H,11-12H2,(H,26,27,28)/t18-,19-,21-,22-/m1/s1
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n/an/an/an/a 1n/an/an/an/a



Volgograd State Medical University

Curated by ChEMBL


Assay Description
Activation of recombinant mouse AMPK expressed in Sf9 cells using SAMS peptide as substrate preincubated for 30 mins followed by substrate addition a...


Bioorg Med Chem Lett 29: 2443-2447 (2019)


Article DOI: 10.1016/j.bmcl.2019.07.035
BindingDB Entry DOI: 10.7270/Q2QF8X6H
More data for this
Ligand-Target Pair
5'-AMP-activated protein kinase catalytic subunit alpha-1/subunit beta-1/subunit gamma-1


(Homo sapiens (Human))
BDBM50512678
PNG
(CHEMBL4466855)
Show SMILES Br.N#Cc1ccccc1-c1ccc(CN2C3=NCCCN3c3ccccc23)cc1 |t:15|
Show InChI InChI=1S/C24H20N4/c25-16-20-6-1-2-7-21(20)19-12-10-18(11-13-19)17-28-23-9-4-3-8-22(23)27-15-5-14-26-24(27)28/h1-4,6-13H,5,14-15,17H2
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n/an/an/an/a 340n/an/an/an/a



Volgograd State Medical University

Curated by ChEMBL


Assay Description
Activation of C-terminal His tagged human recombinant full length AMPK alpha1/beta1/gamma1 expressed in baculovirus infected Sf9 cells using SAMS pep...


Bioorg Med Chem Lett 29: 2443-2447 (2019)


Article DOI: 10.1016/j.bmcl.2019.07.035
BindingDB Entry DOI: 10.7270/Q2QF8X6H
More data for this
Ligand-Target Pair
5'-AMP-activated protein kinase catalytic subunit alpha-1/subunit beta-1/subunit gamma-1


(Homo sapiens (Human))
BDBM50512679
PNG
(CHEMBL4303623)
Show SMILES Cc1ccc(OCCSc2ncccn2)c(Br)c1
Show InChI InChI=1S/C13H13BrN2OS/c1-10-3-4-12(11(14)9-10)17-7-8-18-13-15-5-2-6-16-13/h2-6,9H,7-8H2,1H3
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n/an/an/an/a 550n/an/an/an/a



Volgograd State Medical University

Curated by ChEMBL


Assay Description
Activation of C-terminal His tagged human recombinant full length AMPK alpha1/beta1/gamma1 expressed in baculovirus infected Sf9 cells using SAMS pep...


Bioorg Med Chem Lett 29: 2443-2447 (2019)


Article DOI: 10.1016/j.bmcl.2019.07.035
BindingDB Entry DOI: 10.7270/Q2QF8X6H
More data for this
Ligand-Target Pair
5'-AMP-activated protein kinase catalytic subunit alpha-1/subunit beta-1/subunit gamma-1


(Homo sapiens (Human))
BDBM50512678
PNG
(CHEMBL4466855)
Show SMILES Br.N#Cc1ccccc1-c1ccc(CN2C3=NCCCN3c3ccccc23)cc1 |t:15|
Show InChI InChI=1S/C24H20N4/c25-16-20-6-1-2-7-21(20)19-12-10-18(11-13-19)17-28-23-9-4-3-8-22(23)27-15-5-14-26-24(27)28/h1-4,6-13H,5,14-15,17H2
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n/an/an/an/a 339n/an/an/an/a



Volgograd State Medical University

Curated by ChEMBL


Assay Description
Activation of C-terminal His tagged human recombinant full length AMPK alpha1/beta1/gamma1 expressed in baculovirus infected Sf9 cells using SAMS pep...


Bioorg Med Chem Lett 29: 2443-2447 (2019)


Article DOI: 10.1016/j.bmcl.2019.07.035
BindingDB Entry DOI: 10.7270/Q2QF8X6H
More data for this
Ligand-Target Pair
5'-AMP-activated protein kinase catalytic subunit alpha-1/subunit beta-1/subunit gamma-1


(Homo sapiens (Human))
BDBM50512680
PNG
(CHEMBL4469542)
Show SMILES Br.N#Cc1ccccc1-c1ccc(CN2C3=NCCN3c3ccccc23)cc1 |t:15|
Show InChI InChI=1S/C23H18N4/c24-15-19-5-1-2-6-20(19)18-11-9-17(10-12-18)16-27-22-8-4-3-7-21(22)26-14-13-25-23(26)27/h1-12H,13-14,16H2
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n/an/an/an/a 1.09E+5n/an/an/an/a



Volgograd State Medical University

Curated by ChEMBL


Assay Description
Activation of C-terminal His tagged human recombinant full length AMPK alpha1/beta1/gamma1 expressed in baculovirus infected Sf9 cells using SAMS pep...


Bioorg Med Chem Lett 29: 2443-2447 (2019)


Article DOI: 10.1016/j.bmcl.2019.07.035
BindingDB Entry DOI: 10.7270/Q2QF8X6H
More data for this
Ligand-Target Pair
5'-AMP-activated protein kinase catalytic subunit alpha-1/subunit beta-1/subunit gamma-1


(Homo sapiens (Human))
BDBM50242401
PNG
(4-hydroxy-3-(2'-hydroxybiphenyl-4-yl)-6-oxo-6,7-di...)
Show SMILES Oc1ccccc1-c1ccc(cc1)-c1csc2[nH]c(=O)c(C#N)c(O)c12
Show InChI InChI=1S/C20H12N2O3S/c21-9-14-18(24)17-15(10-26-20(17)22-19(14)25)12-7-5-11(6-8-12)13-3-1-2-4-16(13)23/h1-8,10,23H,(H2,22,24,25)
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n/an/an/an/a 800n/an/an/an/a



Volgograd State Medical University

Curated by ChEMBL


Assay Description
Activation of human AMPK alpha1/beta1/gamma1 expressed in baculovirus/Sf9 cells using SAMS peptide as substrate incubated for 15 mins by in presence ...


Bioorg Med Chem Lett 29: 2443-2447 (2019)


Article DOI: 10.1016/j.bmcl.2019.07.035
BindingDB Entry DOI: 10.7270/Q2QF8X6H
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Ligand-Target Pair
3D
3D Structure (crystal)
5'-AMP-activated protein kinase catalytic subunit alpha-1/subunit beta-1/subunit gamma-1


(Homo sapiens (Human))
BDBM50512677
PNG
(CHEMBL4537753)
Show SMILES Br.N#Cc1ccccc1-c1ccc(CN2C3=NCCCCN3c3ccccc23)cc1 |t:15|
Show InChI InChI=1S/C25H22N4/c26-17-21-7-1-2-8-22(21)20-13-11-19(12-14-20)18-29-24-10-4-3-9-23(24)28-16-6-5-15-27-25(28)29/h1-4,7-14H,5-6,15-16,18H2
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Volgograd State Medical University

Curated by ChEMBL


Assay Description
Activation of C-terminal His tagged human recombinant full length AMPK alpha1/beta1/gamma1 expressed in baculovirus infected Sf9 cells using SAMS pep...


Bioorg Med Chem Lett 29: 2443-2447 (2019)


Article DOI: 10.1016/j.bmcl.2019.07.035
BindingDB Entry DOI: 10.7270/Q2QF8X6H
More data for this
Ligand-Target Pair
Multidrug resistance-associated protein 1


(Homo sapiens (Human))
BDBM50030661
PNG
(CHEMBL3342117)
Show SMILES CCOC(=O)c1c(C)nc2sc(C(=O)c3ccc(OC)cc3)c(N)c2c1-c1cc(OC)c(OC)c(OC)c1
Show InChI InChI=1S/C28H28N2O7S/c1-7-37-28(32)20-14(2)30-27-22(21(20)16-12-18(34-4)25(36-6)19(13-16)35-5)23(29)26(38-27)24(31)15-8-10-17(33-3)11-9-15/h8-13H,7,29H2,1-6H3
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n/an/an/an/a 5.20E+3n/an/an/an/a



Institute of Organic Synthesis

Curated by ChEMBL


Assay Description
Modulation of MRP1 mediated drug efflux in doxorubicin-resistant human H69 cells assessed as accumulation of calcein AM incubated for 15 mins prior t...


Bioorg Med Chem 22: 5860-70 (2014)


Article DOI: 10.1016/j.bmc.2014.09.023
BindingDB Entry DOI: 10.7270/Q24F1SBQ
More data for this
Ligand-Target Pair