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Compile Data Set for Download or QSAR

Found 82 hits with Last Name = 'huang' and Initial = 'yh'   
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
ATP-dependent translocase ABCB1


(Homo sapiens (Human))
BDBM50201796
PNG
(CHEBI:5677 | Hernandezine)
Show SMILES [H][C@]12Cc3ccc(Oc4cc(C[C@]5([H])N(C)CCc6c(OC)c(OC)c(OC)c(Oc7cc1c(CCN2C)cc7OC)c56)ccc4OC)cc3 |r|
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
ATP-dependent translocase ABCB1


(Homo sapiens (Human))
BDBM50075373
PNG
(1N-{4-[2-(6,7-dimethoxy-1,2,3,4-tetrahydro-2-isoqu...)
Show SMILES COc1cc2CCN(CCc3ccc(NC(=O)c4cc(OC)c(OC)cc4NC(=O)c4cnc5ccccc5c4)cc3)Cc2cc1OC
Show InChI InChI=1S/C38H38N4O6/c1-45-33-18-25-14-16-42(23-28(25)19-34(33)46-2)15-13-24-9-11-29(12-10-24)40-38(44)30-20-35(47-3)36(48-4)21-32(30)41-37(43)27-17-26-7-5-6-8-31(26)39-22-27/h5-12,17-22H,13-16,23H2,1-4H3,(H,40,44)(H,41,43)
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n/an/a 0.660n/an/an/an/an/an/a



Chang Gung Memorial Hospital

Curated by ChEMBL


Assay Description
Inhibition of human ABCB1 expressed in KBV1 cells assessed as potentiation of vincristine-induced cytotoxicity by measuring vincristine IC50 at 1000 ...


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
3D
3D Structure (crystal)
ATP-dependent translocase ABCB1


(Homo sapiens (Human))
BDBM50201796
PNG
(CHEBI:5677 | Hernandezine)
Show SMILES [H][C@]12Cc3ccc(Oc4cc(C[C@]5([H])N(C)CCc6c(OC)c(OC)c(OC)c(Oc7cc1c(CCN2C)cc7OC)c56)ccc4OC)cc3 |r|
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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n/an/a 1.60n/an/an/an/an/an/a



Chang Gung Memorial Hospital

Curated by ChEMBL


Assay Description
Inhibition of human ABCB1 expressed in KBV1 cells assessed as potentiation of vincristine-induced cytotoxicity by measuring vincristine IC50 at 500 n...


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
Broad substrate specificity ATP-binding cassette transporter ABCG2


(Homo sapiens (Human))
BDBM50545548
PNG
(CHEMBL4633247)
Show SMILES [H][C@@]12Cc3c([nH]c4cc(OC)ccc34)[C@H](CC(C)C)N1C(=O)[C@H](CCOC(=O)C(C)(C)C)NC2=O |r|
Show InChI InChI=1S/C26H35N3O5/c1-14(2)11-20-22-17(16-8-7-15(33-6)12-19(16)27-22)13-21-23(30)28-18(24(31)29(20)21)9-10-34-25(32)26(3,4)5/h7-8,12,14,18,20-21,27H,9-11,13H2,1-6H3,(H,28,30)/t18-,20-,21-/m0/s1
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n/an/a 4.60n/an/an/an/an/an/a



Taipei Chang Gung Memorial Hospital

Curated by ChEMBL


Assay Description
Reversal of human ABCG2-mediated multidrug resistance in HEK293/R482 cells assessed as effect on mitoxantrone-induced cytotoxicity by measuring mitox...


J Nat Prod 83: 1461-1472 (2020)


Article DOI: 10.1021/acs.jnatprod.9b01022
BindingDB Entry DOI: 10.7270/Q27D2ZQP
More data for this
Ligand-Target Pair
Broad substrate specificity ATP-binding cassette transporter ABCG2


(Homo sapiens (Human))
BDBM50068270
PNG
((E)-3-(4-hydroxy-2-methoxy-5-(2-methylbut-3-en-2-y...)
Show SMILES COc1cc(O)c(cc1\C=C\C(=O)c1ccc(O)cc1)C(C)(C)C=C
Show InChI InChI=1S/C21H22O4/c1-5-21(2,3)17-12-15(20(25-4)13-19(17)24)8-11-18(23)14-6-9-16(22)10-7-14/h5-13,22,24H,1H2,2-4H3/b11-8+
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n/an/a 6.20n/an/an/an/an/an/a



Taipei Chang Gung Memorial Hospital

Curated by ChEMBL


Assay Description
Reversal of human ABCG2-mediated multidrug resistance in HEK293/R482 cells assessed as effect on mitoxantrone-induced cytotoxicity by measuring mitox...


J Nat Prod 83: 1461-1472 (2020)


Article DOI: 10.1021/acs.jnatprod.9b01022
BindingDB Entry DOI: 10.7270/Q27D2ZQP
More data for this
Ligand-Target Pair
Broad substrate specificity ATP-binding cassette transporter ABCG2


(Homo sapiens (Human))
BDBM50068270
PNG
((E)-3-(4-hydroxy-2-methoxy-5-(2-methylbut-3-en-2-y...)
Show SMILES COc1cc(O)c(cc1\C=C\C(=O)c1ccc(O)cc1)C(C)(C)C=C
Show InChI InChI=1S/C21H22O4/c1-5-21(2,3)17-12-15(20(25-4)13-19(17)24)8-11-18(23)14-6-9-16(22)10-7-14/h5-13,22,24H,1H2,2-4H3/b11-8+
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n/an/a 7.10n/an/an/an/an/an/a



Taipei Chang Gung Memorial Hospital

Curated by ChEMBL


Assay Description
Reversal of human ABCG2-mediated multidrug resistance in HEK293/R482 cells assessed as effect on mitoxantrone-induced cytotoxicity by measuring mitox...


J Nat Prod 83: 1461-1472 (2020)


Article DOI: 10.1021/acs.jnatprod.9b01022
BindingDB Entry DOI: 10.7270/Q27D2ZQP
More data for this
Ligand-Target Pair
Broad substrate specificity ATP-binding cassette transporter ABCG2


(Homo sapiens (Human))
BDBM50068270
PNG
((E)-3-(4-hydroxy-2-methoxy-5-(2-methylbut-3-en-2-y...)
Show SMILES COc1cc(O)c(cc1\C=C\C(=O)c1ccc(O)cc1)C(C)(C)C=C
Show InChI InChI=1S/C21H22O4/c1-5-21(2,3)17-12-15(20(25-4)13-19(17)24)8-11-18(23)14-6-9-16(22)10-7-14/h5-13,22,24H,1H2,2-4H3/b11-8+
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n/an/a 7.80n/an/an/an/an/an/a



Taipei Chang Gung Memorial Hospital

Curated by ChEMBL


Assay Description
Reversal of human ABCG2-mediated multidrug resistance in HEK293/R482 cells assessed as effect on mitoxantrone-induced cytotoxicity by measuring mitox...


J Nat Prod 83: 1461-1472 (2020)


Article DOI: 10.1021/acs.jnatprod.9b01022
BindingDB Entry DOI: 10.7270/Q27D2ZQP
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Homo sapiens (Human))
BDBM50075373
PNG
(1N-{4-[2-(6,7-dimethoxy-1,2,3,4-tetrahydro-2-isoqu...)
Show SMILES COc1cc2CCN(CCc3ccc(NC(=O)c4cc(OC)c(OC)cc4NC(=O)c4cnc5ccccc5c4)cc3)Cc2cc1OC
Show InChI InChI=1S/C38H38N4O6/c1-45-33-18-25-14-16-42(23-28(25)19-34(33)46-2)15-13-24-9-11-29(12-10-24)40-38(44)30-20-35(47-3)36(48-4)21-32(30)41-37(43)27-17-26-7-5-6-8-31(26)39-22-27/h5-12,17-22H,13-16,23H2,1-4H3,(H,40,44)(H,41,43)
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n/an/a 9.10n/an/an/an/an/an/a



Chang Gung Memorial Hospital

Curated by ChEMBL


Assay Description
Inhibition of human ABCB1 expressed in KBV1 cells assessed as potentiation of colchicine-induced cytotoxicity by measuring colchicine IC50 at 1000 nM...


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
3D
3D Structure (crystal)
Broad substrate specificity ATP-binding cassette transporter ABCG2


(Homo sapiens (Human))
BDBM50545548
PNG
(CHEMBL4633247)
Show SMILES [H][C@@]12Cc3c([nH]c4cc(OC)ccc34)[C@H](CC(C)C)N1C(=O)[C@H](CCOC(=O)C(C)(C)C)NC2=O |r|
Show InChI InChI=1S/C26H35N3O5/c1-14(2)11-20-22-17(16-8-7-15(33-6)12-19(16)27-22)13-21-23(30)28-18(24(31)29(20)21)9-10-34-25(32)26(3,4)5/h7-8,12,14,18,20-21,27H,9-11,13H2,1-6H3,(H,28,30)/t18-,20-,21-/m0/s1
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n/an/a 18n/an/an/an/an/an/a



Taipei Chang Gung Memorial Hospital

Curated by ChEMBL


Assay Description
Reversal of human ABCG2-mediated multidrug resistance in HEK293/R482 cells assessed as effect on topotecan-induced cytotoxicity by measuring topoteca...


J Nat Prod 83: 1461-1472 (2020)


Article DOI: 10.1021/acs.jnatprod.9b01022
BindingDB Entry DOI: 10.7270/Q27D2ZQP
More data for this
Ligand-Target Pair
Broad substrate specificity ATP-binding cassette transporter ABCG2


(Homo sapiens (Human))
BDBM50068270
PNG
((E)-3-(4-hydroxy-2-methoxy-5-(2-methylbut-3-en-2-y...)
Show SMILES COc1cc(O)c(cc1\C=C\C(=O)c1ccc(O)cc1)C(C)(C)C=C
Show InChI InChI=1S/C21H22O4/c1-5-21(2,3)17-12-15(20(25-4)13-19(17)24)8-11-18(23)14-6-9-16(22)10-7-14/h5-13,22,24H,1H2,2-4H3/b11-8+
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n/an/a 19n/an/an/an/an/an/a



Taipei Chang Gung Memorial Hospital

Curated by ChEMBL


Assay Description
Reversal of human ABCG2-mediated multidrug resistance in HEK293/R482 cells assessed as effect on mitoxantrone-induced cytotoxicity by measuring mitox...


J Nat Prod 83: 1461-1472 (2020)


Article DOI: 10.1021/acs.jnatprod.9b01022
BindingDB Entry DOI: 10.7270/Q27D2ZQP
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Homo sapiens (Human))
BDBM50075373
PNG
(1N-{4-[2-(6,7-dimethoxy-1,2,3,4-tetrahydro-2-isoqu...)
Show SMILES COc1cc2CCN(CCc3ccc(NC(=O)c4cc(OC)c(OC)cc4NC(=O)c4cnc5ccccc5c4)cc3)Cc2cc1OC
Show InChI InChI=1S/C38H38N4O6/c1-45-33-18-25-14-16-42(23-28(25)19-34(33)46-2)15-13-24-9-11-29(12-10-24)40-38(44)30-20-35(47-3)36(48-4)21-32(30)41-37(43)27-17-26-7-5-6-8-31(26)39-22-27/h5-12,17-22H,13-16,23H2,1-4H3,(H,40,44)(H,41,43)
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n/an/a 19n/an/an/an/an/an/a



Chang Gung Memorial Hospital

Curated by ChEMBL


Assay Description
Inhibition of human ABCB1 expressed in NCI-ADR-RES cells assessed as potentiation of vincristine-induced cytotoxicity by measuring vincristine IC50 a...


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
3D
3D Structure (crystal)
ATP-dependent translocase ABCB1


(Homo sapiens (Human))
BDBM50201796
PNG
(CHEBI:5677 | Hernandezine)
Show SMILES [H][C@]12Cc3ccc(Oc4cc(C[C@]5([H])N(C)CCc6c(OC)c(OC)c(OC)c(Oc7cc1c(CCN2C)cc7OC)c56)ccc4OC)cc3 |r|
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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n/an/a 21n/an/an/an/an/an/a



Chang Gung Memorial Hospital

Curated by ChEMBL


Assay Description
Inhibition of human ABCB1 expressed in KBV1 cells assessed as potentiation of vincristine-induced cytotoxicity by measuring vincristine IC50 at 200 n...


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
ATP-dependent translocase ABCB1


(Homo sapiens (Human))
BDBM50075373
PNG
(1N-{4-[2-(6,7-dimethoxy-1,2,3,4-tetrahydro-2-isoqu...)
Show SMILES COc1cc2CCN(CCc3ccc(NC(=O)c4cc(OC)c(OC)cc4NC(=O)c4cnc5ccccc5c4)cc3)Cc2cc1OC
Show InChI InChI=1S/C38H38N4O6/c1-45-33-18-25-14-16-42(23-28(25)19-34(33)46-2)15-13-24-9-11-29(12-10-24)40-38(44)30-20-35(47-3)36(48-4)21-32(30)41-37(43)27-17-26-7-5-6-8-31(26)39-22-27/h5-12,17-22H,13-16,23H2,1-4H3,(H,40,44)(H,41,43)
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n/an/a 25n/an/an/an/an/an/a



Chang Gung Memorial Hospital

Curated by ChEMBL


Assay Description
Inhibition of human ABCB1 transfected in HEK293 cells assessed as potentiation of doxorubicin-induced cytotoxicity by measuring doxorubicin IC50 at 1...


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
3D
3D Structure (crystal)
ATP-dependent translocase ABCB1


(Homo sapiens (Human))
BDBM50075373
PNG
(1N-{4-[2-(6,7-dimethoxy-1,2,3,4-tetrahydro-2-isoqu...)
Show SMILES COc1cc2CCN(CCc3ccc(NC(=O)c4cc(OC)c(OC)cc4NC(=O)c4cnc5ccccc5c4)cc3)Cc2cc1OC
Show InChI InChI=1S/C38H38N4O6/c1-45-33-18-25-14-16-42(23-28(25)19-34(33)46-2)15-13-24-9-11-29(12-10-24)40-38(44)30-20-35(47-3)36(48-4)21-32(30)41-37(43)27-17-26-7-5-6-8-31(26)39-22-27/h5-12,17-22H,13-16,23H2,1-4H3,(H,40,44)(H,41,43)
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n/an/a 25n/an/an/an/an/an/a



Chang Gung Memorial Hospital

Curated by ChEMBL


Assay Description
Inhibition of human ABCB1 expressed in NCI-ADR-RES cells assessed as potentiation of colchicine-induced cytotoxicity by measuring colchicine IC50 at ...


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
3D
3D Structure (crystal)
ATP-dependent translocase ABCB1


(Homo sapiens (Human))
BDBM50201796
PNG
(CHEBI:5677 | Hernandezine)
Show SMILES [H][C@]12Cc3ccc(Oc4cc(C[C@]5([H])N(C)CCc6c(OC)c(OC)c(OC)c(Oc7cc1c(CCN2C)cc7OC)c56)ccc4OC)cc3 |r|
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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n/an/a 25n/an/an/an/an/an/a



Chang Gung Memorial Hospital

Curated by ChEMBL


Assay Description
Inhibition of human ABCB1 transfected in HEK293 cells assessed as potentiation of doxorubicin-induced cytotoxicity by measuring doxorubicin IC50 at 5...


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
ATP-dependent translocase ABCB1


(Homo sapiens (Human))
BDBM50201796
PNG
(CHEBI:5677 | Hernandezine)
Show SMILES [H][C@]12Cc3ccc(Oc4cc(C[C@]5([H])N(C)CCc6c(OC)c(OC)c(OC)c(Oc7cc1c(CCN2C)cc7OC)c56)ccc4OC)cc3 |r|
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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n/an/a 32n/an/an/an/an/an/a



Chang Gung Memorial Hospital

Curated by ChEMBL


Assay Description
Inhibition of human ABCB1 expressed in KBV1 cells assessed as potentiation of colchicine-induced cytotoxicity by measuring colchicine IC50 at 500 nM ...


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
Broad substrate specificity ATP-binding cassette transporter ABCG2


(Homo sapiens (Human))
BDBM50068270
PNG
((E)-3-(4-hydroxy-2-methoxy-5-(2-methylbut-3-en-2-y...)
Show SMILES COc1cc(O)c(cc1\C=C\C(=O)c1ccc(O)cc1)C(C)(C)C=C
Show InChI InChI=1S/C21H22O4/c1-5-21(2,3)17-12-15(20(25-4)13-19(17)24)8-11-18(23)14-6-9-16(22)10-7-14/h5-13,22,24H,1H2,2-4H3/b11-8+
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n/an/a 42n/an/an/an/an/an/a



Taipei Chang Gung Memorial Hospital

Curated by ChEMBL


Assay Description
Reversal of human ABCG2-mediated multidrug resistance in HEK293/R482 cells assessed as effect on topotecan-induced cytotoxicity by measuring topoteca...


J Nat Prod 83: 1461-1472 (2020)


Article DOI: 10.1021/acs.jnatprod.9b01022
BindingDB Entry DOI: 10.7270/Q27D2ZQP
More data for this
Ligand-Target Pair
Broad substrate specificity ATP-binding cassette transporter ABCG2


(Homo sapiens (Human))
BDBM50068270
PNG
((E)-3-(4-hydroxy-2-methoxy-5-(2-methylbut-3-en-2-y...)
Show SMILES COc1cc(O)c(cc1\C=C\C(=O)c1ccc(O)cc1)C(C)(C)C=C
Show InChI InChI=1S/C21H22O4/c1-5-21(2,3)17-12-15(20(25-4)13-19(17)24)8-11-18(23)14-6-9-16(22)10-7-14/h5-13,22,24H,1H2,2-4H3/b11-8+
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n/an/a 44n/an/an/an/an/an/a



Taipei Chang Gung Memorial Hospital

Curated by ChEMBL


Assay Description
Reversal of human ABCG2-mediated multidrug resistance in HEK293/R482 cells assessed as effect on topotecan-induced cytotoxicity by measuring topoteca...


J Nat Prod 83: 1461-1472 (2020)


Article DOI: 10.1021/acs.jnatprod.9b01022
BindingDB Entry DOI: 10.7270/Q27D2ZQP
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Homo sapiens (Human))
BDBM50201796
PNG
(CHEBI:5677 | Hernandezine)
Show SMILES [H][C@]12Cc3ccc(Oc4cc(C[C@]5([H])N(C)CCc6c(OC)c(OC)c(OC)c(Oc7cc1c(CCN2C)cc7OC)c56)ccc4OC)cc3 |r|
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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n/an/a 44n/an/an/an/an/an/a



Chang Gung Memorial Hospital

Curated by ChEMBL


Assay Description
Inhibition of human ABCB1 transfected in HEK293 cells assessed as potentiation of doxorubicin-induced cytotoxicity by measuring doxorubicin IC50 at 2...


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
Broad substrate specificity ATP-binding cassette transporter ABCG2


(Homo sapiens (Human))
BDBM50545548
PNG
(CHEMBL4633247)
Show SMILES [H][C@@]12Cc3c([nH]c4cc(OC)ccc34)[C@H](CC(C)C)N1C(=O)[C@H](CCOC(=O)C(C)(C)C)NC2=O |r|
Show InChI InChI=1S/C26H35N3O5/c1-14(2)11-20-22-17(16-8-7-15(33-6)12-19(16)27-22)13-21-23(30)28-18(24(31)29(20)21)9-10-34-25(32)26(3,4)5/h7-8,12,14,18,20-21,27H,9-11,13H2,1-6H3,(H,28,30)/t18-,20-,21-/m0/s1
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n/an/a 47n/an/an/an/an/an/a



Taipei Chang Gung Memorial Hospital

Curated by ChEMBL


Assay Description
Reversal of ABCG2 (unknown origin)-mediated multidrug resistance in human H460-MX20 cells assessed as effect on topotecan-induced cytotoxicity by mea...


J Nat Prod 83: 1461-1472 (2020)


Article DOI: 10.1021/acs.jnatprod.9b01022
BindingDB Entry DOI: 10.7270/Q27D2ZQP
More data for this
Ligand-Target Pair
Broad substrate specificity ATP-binding cassette transporter ABCG2


(Homo sapiens (Human))
BDBM50068270
PNG
((E)-3-(4-hydroxy-2-methoxy-5-(2-methylbut-3-en-2-y...)
Show SMILES COc1cc(O)c(cc1\C=C\C(=O)c1ccc(O)cc1)C(C)(C)C=C
Show InChI InChI=1S/C21H22O4/c1-5-21(2,3)17-12-15(20(25-4)13-19(17)24)8-11-18(23)14-6-9-16(22)10-7-14/h5-13,22,24H,1H2,2-4H3/b11-8+
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n/an/a 51n/an/an/an/an/an/a



Taipei Chang Gung Memorial Hospital

Curated by ChEMBL


Assay Description
Reversal of human ABCG2-mediated multidrug resistance in HEK293/R482 cells assessed as effect on topotecan-induced cytotoxicity by measuring topoteca...


J Nat Prod 83: 1461-1472 (2020)


Article DOI: 10.1021/acs.jnatprod.9b01022
BindingDB Entry DOI: 10.7270/Q27D2ZQP
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Homo sapiens (Human))
BDBM50075373
PNG
(1N-{4-[2-(6,7-dimethoxy-1,2,3,4-tetrahydro-2-isoqu...)
Show SMILES COc1cc2CCN(CCc3ccc(NC(=O)c4cc(OC)c(OC)cc4NC(=O)c4cnc5ccccc5c4)cc3)Cc2cc1OC
Show InChI InChI=1S/C38H38N4O6/c1-45-33-18-25-14-16-42(23-28(25)19-34(33)46-2)15-13-24-9-11-29(12-10-24)40-38(44)30-20-35(47-3)36(48-4)21-32(30)41-37(43)27-17-26-7-5-6-8-31(26)39-22-27/h5-12,17-22H,13-16,23H2,1-4H3,(H,40,44)(H,41,43)
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n/an/a 70n/an/an/an/an/an/a



Chang Gung Memorial Hospital

Curated by ChEMBL


Assay Description
Inhibition of human ABCB1 expressed in KBV1 cells assessed as potentiation of doxorubicin-induced cytotoxicity by measuring doxorubicin IC50 at 1000 ...


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
3D
3D Structure (crystal)
Broad substrate specificity ATP-binding cassette transporter ABCG2


(Homo sapiens (Human))
BDBM50068270
PNG
((E)-3-(4-hydroxy-2-methoxy-5-(2-methylbut-3-en-2-y...)
Show SMILES COc1cc(O)c(cc1\C=C\C(=O)c1ccc(O)cc1)C(C)(C)C=C
Show InChI InChI=1S/C21H22O4/c1-5-21(2,3)17-12-15(20(25-4)13-19(17)24)8-11-18(23)14-6-9-16(22)10-7-14/h5-13,22,24H,1H2,2-4H3/b11-8+
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n/an/a 70n/an/an/an/an/an/a



Taipei Chang Gung Memorial Hospital

Curated by ChEMBL


Assay Description
Reversal of ABCG2 (unknown origin)-mediated multidrug resistance in human H460-MX20 cells assessed as effect on mitoxantrone-induced cytotoxicity by ...


J Nat Prod 83: 1461-1472 (2020)


Article DOI: 10.1021/acs.jnatprod.9b01022
BindingDB Entry DOI: 10.7270/Q27D2ZQP
More data for this
Ligand-Target Pair
Broad substrate specificity ATP-binding cassette transporter ABCG2


(Homo sapiens (Human))
BDBM50068270
PNG
((E)-3-(4-hydroxy-2-methoxy-5-(2-methylbut-3-en-2-y...)
Show SMILES COc1cc(O)c(cc1\C=C\C(=O)c1ccc(O)cc1)C(C)(C)C=C
Show InChI InChI=1S/C21H22O4/c1-5-21(2,3)17-12-15(20(25-4)13-19(17)24)8-11-18(23)14-6-9-16(22)10-7-14/h5-13,22,24H,1H2,2-4H3/b11-8+
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n/an/a 75n/an/an/an/an/an/a



Taipei Chang Gung Memorial Hospital

Curated by ChEMBL


Assay Description
Reversal of ABCG2 (unknown origin)-mediated multidrug resistance in human H460-MX20 cells assessed as effect on mitoxantrone-induced cytotoxicity by ...


J Nat Prod 83: 1461-1472 (2020)


Article DOI: 10.1021/acs.jnatprod.9b01022
BindingDB Entry DOI: 10.7270/Q27D2ZQP
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Homo sapiens (Human))
BDBM50201796
PNG
(CHEBI:5677 | Hernandezine)
Show SMILES [H][C@]12Cc3ccc(Oc4cc(C[C@]5([H])N(C)CCc6c(OC)c(OC)c(OC)c(Oc7cc1c(CCN2C)cc7OC)c56)ccc4OC)cc3 |r|
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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n/an/a 76n/an/an/an/an/an/a



Chang Gung Memorial Hospital

Curated by ChEMBL


Assay Description
Inhibition of human ABCB1 transfected in HEK293 cells assessed as potentiation of doxorubicin-induced cytotoxicity by measuring doxorubicin IC50 at 1...


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
ATP-dependent translocase ABCB1


(Homo sapiens (Human))
BDBM50201796
PNG
(CHEBI:5677 | Hernandezine)
Show SMILES [H][C@]12Cc3ccc(Oc4cc(C[C@]5([H])N(C)CCc6c(OC)c(OC)c(OC)c(Oc7cc1c(CCN2C)cc7OC)c56)ccc4OC)cc3 |r|
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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n/an/a 79n/an/an/an/an/an/a



Chang Gung Memorial Hospital

Curated by ChEMBL


Assay Description
Inhibition of human ABCB1 expressed in NCI-ADR-RES cells assessed as potentiation of colchicine-induced cytotoxicity by measuring colchicine IC50 at ...


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
Broad substrate specificity ATP-binding cassette transporter ABCG2


(Homo sapiens (Human))
BDBM50068270
PNG
((E)-3-(4-hydroxy-2-methoxy-5-(2-methylbut-3-en-2-y...)
Show SMILES COc1cc(O)c(cc1\C=C\C(=O)c1ccc(O)cc1)C(C)(C)C=C
Show InChI InChI=1S/C21H22O4/c1-5-21(2,3)17-12-15(20(25-4)13-19(17)24)8-11-18(23)14-6-9-16(22)10-7-14/h5-13,22,24H,1H2,2-4H3/b11-8+
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n/an/a 86n/an/an/an/an/an/a



Taipei Chang Gung Memorial Hospital

Curated by ChEMBL


Assay Description
Reversal of ABCG2 (unknown origin)-mediated multidrug resistance in human H460-MX20 cells assessed as effect on mitoxantrone-induced cytotoxicity by ...


J Nat Prod 83: 1461-1472 (2020)


Article DOI: 10.1021/acs.jnatprod.9b01022
BindingDB Entry DOI: 10.7270/Q27D2ZQP
More data for this
Ligand-Target Pair
Broad substrate specificity ATP-binding cassette transporter ABCG2


(Homo sapiens (Human))
BDBM50545548
PNG
(CHEMBL4633247)
Show SMILES [H][C@@]12Cc3c([nH]c4cc(OC)ccc34)[C@H](CC(C)C)N1C(=O)[C@H](CCOC(=O)C(C)(C)C)NC2=O |r|
Show InChI InChI=1S/C26H35N3O5/c1-14(2)11-20-22-17(16-8-7-15(33-6)12-19(16)27-22)13-21-23(30)28-18(24(31)29(20)21)9-10-34-25(32)26(3,4)5/h7-8,12,14,18,20-21,27H,9-11,13H2,1-6H3,(H,28,30)/t18-,20-,21-/m0/s1
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n/an/a 88n/an/an/an/an/an/a



Taipei Chang Gung Memorial Hospital

Curated by ChEMBL


Assay Description
Reversal of ABCG2 (unknown origin)-mediated multidrug resistance in human H460-MX20 cells assessed as effect on mitoxantrone-induced cytotoxicity by ...


J Nat Prod 83: 1461-1472 (2020)


Article DOI: 10.1021/acs.jnatprod.9b01022
BindingDB Entry DOI: 10.7270/Q27D2ZQP
More data for this
Ligand-Target Pair
Broad substrate specificity ATP-binding cassette transporter ABCG2


(Homo sapiens (Human))
BDBM50068270
PNG
((E)-3-(4-hydroxy-2-methoxy-5-(2-methylbut-3-en-2-y...)
Show SMILES COc1cc(O)c(cc1\C=C\C(=O)c1ccc(O)cc1)C(C)(C)C=C
Show InChI InChI=1S/C21H22O4/c1-5-21(2,3)17-12-15(20(25-4)13-19(17)24)8-11-18(23)14-6-9-16(22)10-7-14/h5-13,22,24H,1H2,2-4H3/b11-8+
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n/an/a 90n/an/an/an/an/an/a



Taipei Chang Gung Memorial Hospital

Curated by ChEMBL


Assay Description
Reversal of human ABCG2-mediated multidrug resistance in HEK293/R482 cells assessed as effect on topotecan-induced cytotoxicity by measuring topoteca...


J Nat Prod 83: 1461-1472 (2020)


Article DOI: 10.1021/acs.jnatprod.9b01022
BindingDB Entry DOI: 10.7270/Q27D2ZQP
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Homo sapiens (Human))
BDBM50201796
PNG
(CHEBI:5677 | Hernandezine)
Show SMILES [H][C@]12Cc3ccc(Oc4cc(C[C@]5([H])N(C)CCc6c(OC)c(OC)c(OC)c(Oc7cc1c(CCN2C)cc7OC)c56)ccc4OC)cc3 |r|
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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n/an/a 100n/an/an/an/an/an/a



Chang Gung Memorial Hospital

Curated by ChEMBL


Assay Description
Inhibition of human ABCB1 expressed in KBV1 cells assessed as potentiation of doxorubicin-induced cytotoxicity by measuring doxorubicin IC50 at 500 n...


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
ATP-dependent translocase ABCB1


(Homo sapiens (Human))
BDBM50201796
PNG
(CHEBI:5677 | Hernandezine)
Show SMILES [H][C@]12Cc3ccc(Oc4cc(C[C@]5([H])N(C)CCc6c(OC)c(OC)c(OC)c(Oc7cc1c(CCN2C)cc7OC)c56)ccc4OC)cc3 |r|
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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n/an/a 100n/an/an/an/an/an/a



Chang Gung Memorial Hospital

Curated by ChEMBL


Assay Description
Inhibition of human ABCB1 expressed in KBV1 cells assessed as potentiation of vincristine-induced cytotoxicity by measuring vincristine IC50 at 100 n...


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
ATP-dependent translocase ABCB1


(Homo sapiens (Human))
BDBM50201796
PNG
(CHEBI:5677 | Hernandezine)
Show SMILES [H][C@]12Cc3ccc(Oc4cc(C[C@]5([H])N(C)CCc6c(OC)c(OC)c(OC)c(Oc7cc1c(CCN2C)cc7OC)c56)ccc4OC)cc3 |r|
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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n/an/a 109n/an/an/an/an/an/a



Chang Gung Memorial Hospital

Curated by ChEMBL


Assay Description
Inhibition of human ABCB1 transfected in HEK293 cells assessed as potentiation of doxorubicin-induced cytotoxicity by measuring doxorubicin IC50 at 5...


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
ATP-dependent translocase ABCB1


(Homo sapiens (Human))
BDBM50201796
PNG
(CHEBI:5677 | Hernandezine)
Show SMILES [H][C@]12Cc3ccc(Oc4cc(C[C@]5([H])N(C)CCc6c(OC)c(OC)c(OC)c(Oc7cc1c(CCN2C)cc7OC)c56)ccc4OC)cc3 |r|
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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Chang Gung Memorial Hospital

Curated by ChEMBL


Assay Description
Inhibition of human ABCB1 expressed in NCI-ADR-RES cells assessed as potentiation of vincristine-induced cytotoxicity by measuring vincristine IC50 a...


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
ATP-dependent translocase ABCB1


(Homo sapiens (Human))
BDBM50201796
PNG
(CHEBI:5677 | Hernandezine)
Show SMILES [H][C@]12Cc3ccc(Oc4cc(C[C@]5([H])N(C)CCc6c(OC)c(OC)c(OC)c(Oc7cc1c(CCN2C)cc7OC)c56)ccc4OC)cc3 |r|
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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n/an/a 118n/an/an/an/an/an/a



Chang Gung Memorial Hospital

Curated by ChEMBL


Assay Description
Inhibition of human ABCB1 expressed in KBV1 cells assessed as potentiation of colchicine-induced cytotoxicity by measuring colchicine IC50 at 200 nM ...


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
Broad substrate specificity ATP-binding cassette transporter ABCG2


(Homo sapiens (Human))
BDBM50068270
PNG
((E)-3-(4-hydroxy-2-methoxy-5-(2-methylbut-3-en-2-y...)
Show SMILES COc1cc(O)c(cc1\C=C\C(=O)c1ccc(O)cc1)C(C)(C)C=C
Show InChI InChI=1S/C21H22O4/c1-5-21(2,3)17-12-15(20(25-4)13-19(17)24)8-11-18(23)14-6-9-16(22)10-7-14/h5-13,22,24H,1H2,2-4H3/b11-8+
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n/an/a 130n/an/an/an/an/an/a



Taipei Chang Gung Memorial Hospital

Curated by ChEMBL


Assay Description
Reversal of ABCG2 (unknown origin)-mediated multidrug resistance in human H460-MX20 cells assessed as effect on topotecan-induced cytotoxicity by mea...


J Nat Prod 83: 1461-1472 (2020)


Article DOI: 10.1021/acs.jnatprod.9b01022
BindingDB Entry DOI: 10.7270/Q27D2ZQP
More data for this
Ligand-Target Pair
Broad substrate specificity ATP-binding cassette transporter ABCG2


(Homo sapiens (Human))
BDBM50068270
PNG
((E)-3-(4-hydroxy-2-methoxy-5-(2-methylbut-3-en-2-y...)
Show SMILES COc1cc(O)c(cc1\C=C\C(=O)c1ccc(O)cc1)C(C)(C)C=C
Show InChI InChI=1S/C21H22O4/c1-5-21(2,3)17-12-15(20(25-4)13-19(17)24)8-11-18(23)14-6-9-16(22)10-7-14/h5-13,22,24H,1H2,2-4H3/b11-8+
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Taipei Chang Gung Memorial Hospital

Curated by ChEMBL


Assay Description
Reversal of ABCG2 (unknown origin)-mediated multidrug resistance in human H460-MX20 cells assessed as effect on topotecan-induced cytotoxicity by mea...


J Nat Prod 83: 1461-1472 (2020)


Article DOI: 10.1021/acs.jnatprod.9b01022
BindingDB Entry DOI: 10.7270/Q27D2ZQP
More data for this
Ligand-Target Pair
Broad substrate specificity ATP-binding cassette transporter ABCG2


(Homo sapiens (Human))
BDBM50068270
PNG
((E)-3-(4-hydroxy-2-methoxy-5-(2-methylbut-3-en-2-y...)
Show SMILES COc1cc(O)c(cc1\C=C\C(=O)c1ccc(O)cc1)C(C)(C)C=C
Show InChI InChI=1S/C21H22O4/c1-5-21(2,3)17-12-15(20(25-4)13-19(17)24)8-11-18(23)14-6-9-16(22)10-7-14/h5-13,22,24H,1H2,2-4H3/b11-8+
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Taipei Chang Gung Memorial Hospital

Curated by ChEMBL


Assay Description
Reversal of ABCG2 (unknown origin)-mediated multidrug resistance in human H460-MX20 cells assessed as effect on topotecan-induced cytotoxicity by mea...


J Nat Prod 83: 1461-1472 (2020)


Article DOI: 10.1021/acs.jnatprod.9b01022
BindingDB Entry DOI: 10.7270/Q27D2ZQP
More data for this
Ligand-Target Pair
Broad substrate specificity ATP-binding cassette transporter ABCG2


(Homo sapiens (Human))
BDBM50545548
PNG
(CHEMBL4633247)
Show SMILES [H][C@@]12Cc3c([nH]c4cc(OC)ccc34)[C@H](CC(C)C)N1C(=O)[C@H](CCOC(=O)C(C)(C)C)NC2=O |r|
Show InChI InChI=1S/C26H35N3O5/c1-14(2)11-20-22-17(16-8-7-15(33-6)12-19(16)27-22)13-21-23(30)28-18(24(31)29(20)21)9-10-34-25(32)26(3,4)5/h7-8,12,14,18,20-21,27H,9-11,13H2,1-6H3,(H,28,30)/t18-,20-,21-/m0/s1
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Taipei Chang Gung Memorial Hospital

Curated by ChEMBL


Assay Description
Reversal of ABCG2 (unknown origin)-mediated multidrug resistance in human S1-M1-80 cells assessed as effect on topotecan-induced cytotoxicity by meas...


J Nat Prod 83: 1461-1472 (2020)


Article DOI: 10.1021/acs.jnatprod.9b01022
BindingDB Entry DOI: 10.7270/Q27D2ZQP
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Homo sapiens (Human))
BDBM50201796
PNG
(CHEBI:5677 | Hernandezine)
Show SMILES [H][C@]12Cc3ccc(Oc4cc(C[C@]5([H])N(C)CCc6c(OC)c(OC)c(OC)c(Oc7cc1c(CCN2C)cc7OC)c56)ccc4OC)cc3 |r|
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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Chang Gung Memorial Hospital

Curated by ChEMBL


Assay Description
Inhibition of human ABCB1 expressed in KBV1 cells assessed as potentiation of colchicine-induced cytotoxicity by measuring colchicine IC50 at 100 nM ...


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
ATP-dependent translocase ABCB1


(Homo sapiens (Human))
BDBM50201796
PNG
(CHEBI:5677 | Hernandezine)
Show SMILES [H][C@]12Cc3ccc(Oc4cc(C[C@]5([H])N(C)CCc6c(OC)c(OC)c(OC)c(Oc7cc1c(CCN2C)cc7OC)c56)ccc4OC)cc3 |r|
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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Chang Gung Memorial Hospital

Curated by ChEMBL


Assay Description
Inhibition of human ABCB1 expressed in KBV1 cells assessed as potentiation of vincristine-induced cytotoxicity by measuring vincristine IC50 at 50 nM...


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
ATP-dependent translocase ABCB1


(Homo sapiens (Human))
BDBM50201796
PNG
(CHEBI:5677 | Hernandezine)
Show SMILES [H][C@]12Cc3ccc(Oc4cc(C[C@]5([H])N(C)CCc6c(OC)c(OC)c(OC)c(Oc7cc1c(CCN2C)cc7OC)c56)ccc4OC)cc3 |r|
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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Chang Gung Memorial Hospital

Curated by ChEMBL


Assay Description
Inhibition of human ABCB1 expressed in NCI-ADR-RES cells assessed as potentiation of colchicine-induced cytotoxicity by measuring colchicine IC50 at ...


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
ATP-dependent translocase ABCB1


(Homo sapiens (Human))
BDBM50201796
PNG
(CHEBI:5677 | Hernandezine)
Show SMILES [H][C@]12Cc3ccc(Oc4cc(C[C@]5([H])N(C)CCc6c(OC)c(OC)c(OC)c(Oc7cc1c(CCN2C)cc7OC)c56)ccc4OC)cc3 |r|
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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Chang Gung Memorial Hospital

Curated by ChEMBL


Assay Description
Inhibition of human ABCB1 expressed in NCI-ADR-RES cells assessed as potentiation of doxorubicin-induced cytotoxicity by measuring doxorubicin IC50 a...


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
ATP-dependent translocase ABCB1


(Homo sapiens (Human))
BDBM50075373
PNG
(1N-{4-[2-(6,7-dimethoxy-1,2,3,4-tetrahydro-2-isoqu...)
Show SMILES COc1cc2CCN(CCc3ccc(NC(=O)c4cc(OC)c(OC)cc4NC(=O)c4cnc5ccccc5c4)cc3)Cc2cc1OC
Show InChI InChI=1S/C38H38N4O6/c1-45-33-18-25-14-16-42(23-28(25)19-34(33)46-2)15-13-24-9-11-29(12-10-24)40-38(44)30-20-35(47-3)36(48-4)21-32(30)41-37(43)27-17-26-7-5-6-8-31(26)39-22-27/h5-12,17-22H,13-16,23H2,1-4H3,(H,40,44)(H,41,43)
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Chang Gung Memorial Hospital

Curated by ChEMBL


Assay Description
Inhibition of human ABCB1 expressed in NCI-ADR-RES cells assessed as potentiation of doxorubicin-induced cytotoxicity by measuring doxorubicin IC50 a...


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
3D
3D Structure (crystal)
ATP-dependent translocase ABCB1


(Homo sapiens (Human))
BDBM50201796
PNG
(CHEBI:5677 | Hernandezine)
Show SMILES [H][C@]12Cc3ccc(Oc4cc(C[C@]5([H])N(C)CCc6c(OC)c(OC)c(OC)c(Oc7cc1c(CCN2C)cc7OC)c56)ccc4OC)cc3 |r|
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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Chang Gung Memorial Hospital

Curated by ChEMBL


Assay Description
Inhibition of human ABCB1 expressed in KBV1 cells assessed as potentiation of doxorubicin-induced cytotoxicity by measuring doxorubicin IC50 at 200 n...


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
ATP-dependent translocase ABCB1


(Homo sapiens (Human))
BDBM50201796
PNG
(CHEBI:5677 | Hernandezine)
Show SMILES [H][C@]12Cc3ccc(Oc4cc(C[C@]5([H])N(C)CCc6c(OC)c(OC)c(OC)c(Oc7cc1c(CCN2C)cc7OC)c56)ccc4OC)cc3 |r|
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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Chang Gung Memorial Hospital

Curated by ChEMBL


Assay Description
Inhibition of human ABCB1-mediated efflux transfected in HEK293 cells assessed as accumulation of fluorescent dye by calcein-AM dye based FACS analys...


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
ATP-dependent translocase ABCB1


(Homo sapiens (Human))
BDBM50201796
PNG
(CHEBI:5677 | Hernandezine)
Show SMILES [H][C@]12Cc3ccc(Oc4cc(C[C@]5([H])N(C)CCc6c(OC)c(OC)c(OC)c(Oc7cc1c(CCN2C)cc7OC)c56)ccc4OC)cc3 |r|
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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Chang Gung Memorial Hospital

Curated by ChEMBL


Assay Description
Inhibition of human ABCB1 expressed in KBV1 cells assessed as potentiation of colchicine-induced cytotoxicity by measuring colchicine IC50 at 50 nM a...


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
Broad substrate specificity ATP-binding cassette transporter ABCG2


(Homo sapiens (Human))
BDBM50068270
PNG
((E)-3-(4-hydroxy-2-methoxy-5-(2-methylbut-3-en-2-y...)
Show SMILES COc1cc(O)c(cc1\C=C\C(=O)c1ccc(O)cc1)C(C)(C)C=C
Show InChI InChI=1S/C21H22O4/c1-5-21(2,3)17-12-15(20(25-4)13-19(17)24)8-11-18(23)14-6-9-16(22)10-7-14/h5-13,22,24H,1H2,2-4H3/b11-8+
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Taipei Chang Gung Memorial Hospital

Curated by ChEMBL


Assay Description
Reversal of ABCG2 (unknown origin)-mediated multidrug resistance in human S1-M1-80 cells assessed as effect on topotecan-induced cytotoxicity by meas...


J Nat Prod 83: 1461-1472 (2020)


Article DOI: 10.1021/acs.jnatprod.9b01022
BindingDB Entry DOI: 10.7270/Q27D2ZQP
More data for this
Ligand-Target Pair
Broad substrate specificity ATP-binding cassette transporter ABCG2


(Homo sapiens (Human))
BDBM50068270
PNG
((E)-3-(4-hydroxy-2-methoxy-5-(2-methylbut-3-en-2-y...)
Show SMILES COc1cc(O)c(cc1\C=C\C(=O)c1ccc(O)cc1)C(C)(C)C=C
Show InChI InChI=1S/C21H22O4/c1-5-21(2,3)17-12-15(20(25-4)13-19(17)24)8-11-18(23)14-6-9-16(22)10-7-14/h5-13,22,24H,1H2,2-4H3/b11-8+
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Taipei Chang Gung Memorial Hospital

Curated by ChEMBL


Assay Description
Reversal of ABCG2 (unknown origin)-mediated multidrug resistance in human H460-MX20 cells assessed as effect on topotecan-induced cytotoxicity by mea...


J Nat Prod 83: 1461-1472 (2020)


Article DOI: 10.1021/acs.jnatprod.9b01022
BindingDB Entry DOI: 10.7270/Q27D2ZQP
More data for this
Ligand-Target Pair
Broad substrate specificity ATP-binding cassette transporter ABCG2


(Homo sapiens (Human))
BDBM50068270
PNG
((E)-3-(4-hydroxy-2-methoxy-5-(2-methylbut-3-en-2-y...)
Show SMILES COc1cc(O)c(cc1\C=C\C(=O)c1ccc(O)cc1)C(C)(C)C=C
Show InChI InChI=1S/C21H22O4/c1-5-21(2,3)17-12-15(20(25-4)13-19(17)24)8-11-18(23)14-6-9-16(22)10-7-14/h5-13,22,24H,1H2,2-4H3/b11-8+
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Taipei Chang Gung Memorial Hospital

Curated by ChEMBL


Assay Description
Reversal of ABCG2 (unknown origin)-mediated multidrug resistance in human S1-M1-80 cells assessed as effect on topotecan-induced cytotoxicity by meas...


J Nat Prod 83: 1461-1472 (2020)


Article DOI: 10.1021/acs.jnatprod.9b01022
BindingDB Entry DOI: 10.7270/Q27D2ZQP
More data for this
Ligand-Target Pair
Broad substrate specificity ATP-binding cassette transporter ABCG2


(Homo sapiens (Human))
BDBM50068270
PNG
((E)-3-(4-hydroxy-2-methoxy-5-(2-methylbut-3-en-2-y...)
Show SMILES COc1cc(O)c(cc1\C=C\C(=O)c1ccc(O)cc1)C(C)(C)C=C
Show InChI InChI=1S/C21H22O4/c1-5-21(2,3)17-12-15(20(25-4)13-19(17)24)8-11-18(23)14-6-9-16(22)10-7-14/h5-13,22,24H,1H2,2-4H3/b11-8+
PDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
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AffyNet 
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CHEMBL
MCE
PC cid
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UniChem

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Article
PubMed
n/an/a 442n/an/an/an/an/an/a



Taipei Chang Gung Memorial Hospital

Curated by ChEMBL


Assay Description
Reversal of ABCG2 (unknown origin)-mediated multidrug resistance in human H460-MX20 cells assessed as effect on mitoxantrone-induced cytotoxicity by ...


J Nat Prod 83: 1461-1472 (2020)


Article DOI: 10.1021/acs.jnatprod.9b01022
BindingDB Entry DOI: 10.7270/Q27D2ZQP
More data for this
Ligand-Target Pair
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