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Compile Data Set for Download or QSAR

Found 15 hits of ki data for polymerid = 4026   
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
Broad substrate specificity ATP-binding cassette transporter ABCG2


(Homo sapiens (Human))
BDBM50569927
PNG
(CHEMBL4851961)
Show SMILES COc1cccc(CCn2c3-c4ccccc4C(=O)c3c3c(OCCCCOc4cccc5n(CCc6cccc(OC)c6)c6-c7ccccc7C(=O)c6c45)cccc23)c1
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17n/an/an/an/an/an/an/an/a


TBA

Assay Description
Uncompetitive inhibition of human ABCG2 transfected in human HEK293 cells assessed as Ki2 for inhibition of mitoxantrone efflux measured after 30 min...


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.113017
BindingDB Entry DOI: 10.7270/Q2VX0M95
More data for this
Ligand-Target Pair
Broad substrate specificity ATP-binding cassette transporter ABCG2


(Homo sapiens (Human))
BDBM50569927
PNG
(CHEMBL4851961)
Show SMILES COc1cccc(CCn2c3-c4ccccc4C(=O)c3c3c(OCCCCOc4cccc5n(CCc6cccc(OC)c6)c6-c7ccccc7C(=O)c6c45)cccc23)c1
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29n/an/an/an/an/an/an/an/a


TBA

Assay Description
Mixed inhibition of human ABCG2 transfected in human HEK293 cells assessed as Ki2 for inhibition of Hoechst33342 efflux measured after 30 mins by FAC...


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.113017
BindingDB Entry DOI: 10.7270/Q2VX0M95
More data for this
Ligand-Target Pair
Broad substrate specificity ATP-binding cassette transporter ABCG2


(Homo sapiens (Human))
BDBM50569929
PNG
(CHEMBL4876781)
Show SMILES COc1cccc(CCn2c3-c4ccccc4C(=O)c3c3c(OCCCCCCOc4ccc5C(=O)c6c7c(CC(C)CC7=O)n(CCc7ccccc7)c6-c5c4)cccc23)c1
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38n/an/an/an/an/an/an/an/a


TBA

Assay Description
Uncompetitive inhibition of human ABCG2 transfected in human HEK293 cells assessed as Ki2 for inhibition of mitoxantrone efflux measured after 30 min...


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.113017
BindingDB Entry DOI: 10.7270/Q2VX0M95
More data for this
Ligand-Target Pair
Broad substrate specificity ATP-binding cassette transporter ABCG2


(Homo sapiens (Human))
BDBM50569929
PNG
(CHEMBL4876781)
Show SMILES COc1cccc(CCn2c3-c4ccccc4C(=O)c3c3c(OCCCCCCOc4ccc5C(=O)c6c7c(CC(C)CC7=O)n(CCc7ccccc7)c6-c5c4)cccc23)c1
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42n/an/an/an/an/an/an/an/a


TBA

Assay Description
Mixed inhibition of human ABCG2 transfected in human HEK293 cells assessed as Ki2 for inhibition of mitoxantrone efflux measured after 30 mins by FAC...


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.113017
BindingDB Entry DOI: 10.7270/Q2VX0M95
More data for this
Ligand-Target Pair
Broad substrate specificity ATP-binding cassette transporter ABCG2


(Homo sapiens (Human))
BDBM50569927
PNG
(CHEMBL4851961)
Show SMILES COc1cccc(CCn2c3-c4ccccc4C(=O)c3c3c(OCCCCOc4cccc5n(CCc6cccc(OC)c6)c6-c7ccccc7C(=O)c6c45)cccc23)c1
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113n/an/an/an/an/an/an/an/a


TBA

Assay Description
Mixed inhibition of human ABCG2 transfected in human HEK293 cells assessed as Ki1 for inhibition of Hoechst33342 efflux measured after 30 mins by FAC...


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.113017
BindingDB Entry DOI: 10.7270/Q2VX0M95
More data for this
Ligand-Target Pair
Broad substrate specificity ATP-binding cassette transporter ABCG2


(Homo sapiens (Human))
BDBM50569928
PNG
(CHEMBL4875810)
Show SMILES COc1cccc(CCn2c3-c4ccccc4C(=O)c3c3c(O)cccc23)c1
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188n/an/an/an/an/an/an/an/a


TBA

Assay Description
Mixed inhibition of human ABCG2 transfected in human HEK293 cells assessed as Ki1 for inhibition of mitoxantrone efflux measured after 30 mins by FAC...


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.113017
BindingDB Entry DOI: 10.7270/Q2VX0M95
More data for this
Ligand-Target Pair
Broad substrate specificity ATP-binding cassette transporter ABCG2


(Homo sapiens (Human))
BDBM50569929
PNG
(CHEMBL4876781)
Show SMILES COc1cccc(CCn2c3-c4ccccc4C(=O)c3c3c(OCCCCCCOc4ccc5C(=O)c6c7c(CC(C)CC7=O)n(CCc7ccccc7)c6-c5c4)cccc23)c1
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192n/an/an/an/an/an/an/an/a


TBA

Assay Description
Mixed inhibition of human ABCG2 transfected in human HEK293 cells assessed as Ki1 for inhibition of mitoxantrone efflux measured after 30 mins by FAC...


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.113017
BindingDB Entry DOI: 10.7270/Q2VX0M95
More data for this
Ligand-Target Pair
Broad substrate specificity ATP-binding cassette transporter ABCG2


(Homo sapiens (Human))
BDBM50569928
PNG
(CHEMBL4875810)
Show SMILES COc1cccc(CCn2c3-c4ccccc4C(=O)c3c3c(O)cccc23)c1
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250n/an/an/an/an/an/an/an/a


TBA

Assay Description
Non-competitive inhibition of human ABCG2 transfected in human HEK293 cells assessed as Ki2 for inhibition of mitoxantrone efflux measured after 30 m...


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.113017
BindingDB Entry DOI: 10.7270/Q2VX0M95
More data for this
Ligand-Target Pair
Broad substrate specificity ATP-binding cassette transporter ABCG2


(Homo sapiens (Human))
BDBM50569928
PNG
(CHEMBL4875810)
Show SMILES COc1cccc(CCn2c3-c4ccccc4C(=O)c3c3c(O)cccc23)c1
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294n/an/an/an/an/an/an/an/a


TBA

Assay Description
Mixed inhibition of human ABCG2 transfected in human HEK293 cells assessed as Ki2 for inhibition of mitoxantrone efflux measured after 30 mins by FAC...


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.113017
BindingDB Entry DOI: 10.7270/Q2VX0M95
More data for this
Ligand-Target Pair
Broad substrate specificity ATP-binding cassette transporter ABCG2


(Homo sapiens (Human))
BDBM50029739
PNG
(CHEMBL3353414)
Show SMILES CC1Cc2c(c3C(=O)c4ccccc4-c3n2CCc2ccccc2)C(=O)C1
Show InChI InChI=1S/C24H21NO2/c1-15-13-19-21(20(26)14-15)22-23(17-9-5-6-10-18(17)24(22)27)25(19)12-11-16-7-3-2-4-8-16/h2-10,15H,11-14H2,1H3
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323n/an/an/an/an/an/an/an/a


TBA

Assay Description
Mixed inhibition of human ABCG2 transfected in human HEK293 cells assessed as Ki1 for inhibition of mitoxantrone efflux measured after 30 mins by FAC...


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.113017
BindingDB Entry DOI: 10.7270/Q2VX0M95
More data for this
Ligand-Target Pair
Broad substrate specificity ATP-binding cassette transporter ABCG2


(Homo sapiens (Human))
BDBM50022815
PNG
((3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-33...)
Show SMILES CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C |r|
Show InChI InChI=1S/C62H111N11O12/c1-25-27-28-40(15)52(75)51-56(79)65-43(26-2)58(81)67(18)33-48(74)68(19)44(29-34(3)4)55(78)66-49(38(11)12)61(84)69(20)45(30-35(5)6)54(77)63-41(16)53(76)64-42(17)57(80)70(21)46(31-36(7)8)59(82)71(22)47(32-37(9)10)60(83)72(23)50(39(13)14)62(85)73(51)24/h25,27,34-47,49-52,75H,26,28-33H2,1-24H3,(H,63,77)(H,64,76)(H,65,79)(H,66,78)/b27-25+/t40-,41+,42-,43+,44+,45+,46+,47+,49+,50+,51+,52-/m1/s1
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500n/an/an/an/an/an/an/an/a



Hungarian Academy of Sciences

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: inhibition of ATPase in membrane vesicle from BCRP-expressing Sf9 cells


Biochem Biophys Res Commun 285: 111-7 (2001)


Article DOI: 10.1006/bbrc.2001.5130
BindingDB Entry DOI: 10.7270/Q2W37XK5
More data for this
Ligand-Target Pair
Broad substrate specificity ATP-binding cassette transporter ABCG2


(Homo sapiens (Human))
BDBM50029739
PNG
(CHEMBL3353414)
Show SMILES CC1Cc2c(c3C(=O)c4ccccc4-c3n2CCc2ccccc2)C(=O)C1
Show InChI InChI=1S/C24H21NO2/c1-15-13-19-21(20(26)14-15)22-23(17-9-5-6-10-18(17)24(22)27)25(19)12-11-16-7-3-2-4-8-16/h2-10,15H,11-14H2,1H3
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843n/an/an/an/an/an/an/an/a


TBA

Assay Description
Mixed inhibition of human ABCG2 transfected in human HEK293 cells assessed as Ki2 for inhibition of mitoxantrone efflux measured after 30 mins by FAC...


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.113017
BindingDB Entry DOI: 10.7270/Q2VX0M95
More data for this
Ligand-Target Pair
Broad substrate specificity ATP-binding cassette transporter ABCG2


(Homo sapiens (Human))
BDBM32628
PNG
(FTC | Fumitremorgin C)
Show SMILES [H][C@@]12CCCN1C(=O)[C@]1([H])Cc3c([nH]c4cc(OC)ccc34)[C@H](C=C(C)C)N1C2=O |wU:8.9,1.0,wD:22.25,(21.14,-14.06,;22.39,-14.97,;22.72,-13.41,;24.31,-13.24,;24.96,-14.7,;23.78,-15.77,;23.76,-17.37,;25.09,-18.16,;22.36,-18.15,;23.69,-18.93,;22.36,-19.69,;21.03,-20.46,;19.7,-19.69,;18.56,-20.72,;19.18,-22.12,;18.51,-23.56,;19.44,-24.86,;18.81,-26.27,;19.7,-27.52,;21.02,-24.7,;21.66,-23.24,;20.71,-21.96,;19.7,-18.15,;18.36,-17.38,;17.03,-18.15,;15.7,-17.38,;17.03,-19.69,;21.03,-17.38,;21,-15.78,;19.66,-15.02,)|
Show InChI InChI=1S/C22H25N3O3/c1-12(2)9-18-20-15(14-7-6-13(28-3)10-16(14)23-20)11-19-21(26)24-8-4-5-17(24)22(27)25(18)19/h6-7,9-10,17-19,23H,4-5,8,11H2,1-3H3/t17-,18-,19-/m0/s1
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1.30E+3n/an/an/an/an/an/an/an/a



Hungarian Academy of Sciences

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: inhibition of ATPase in membrane vesicle from BCRP-expressing Sf9 cells


Biochem Biophys Res Commun 285: 111-7 (2001)


Article DOI: 10.1006/bbrc.2001.5130
BindingDB Entry DOI: 10.7270/Q2W37XK5
More data for this
Ligand-Target Pair
Broad substrate specificity ATP-binding cassette transporter ABCG2


(Homo sapiens (Human))
BDBM50239302
PNG
(CHEMBL4071857)
Show SMILES FC(F)(F)c1ccc(Nc2nc(nc3ccccc23)-c2ccncc2)cc1
Show InChI InChI=1S/C20H13F3N4/c21-20(22,23)14-5-7-15(8-6-14)25-19-16-3-1-2-4-17(16)26-18(27-19)13-9-11-24-12-10-13/h1-12H,(H,25,26,27)
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2.70E+4n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Inhibition of ABCG2 (unknown origin) ATPase activity expressed in baculovirus infected high five cell membranes by ascorbic acid/ammonia molybdate re...


J Med Chem 60: 4474-4495 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00441
BindingDB Entry DOI: 10.7270/Q2GT5Q9V
More data for this
Ligand-Target Pair
Broad substrate specificity ATP-binding cassette transporter ABCG2


(Homo sapiens (Human))
BDBM50239301
PNG
(CHEMBL4065492)
Show SMILES FC(F)(F)c1cccc(Nc2nc(nc3ccccc23)-c2ccncc2)c1
Show InChI InChI=1S/C20H13F3N4/c21-20(22,23)14-4-3-5-15(12-14)25-19-16-6-1-2-7-17(16)26-18(27-19)13-8-10-24-11-9-13/h1-12H,(H,25,26,27)
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2.80E+4n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Inhibition of ABCG2 (unknown origin) ATPase activity expressed in baculovirus infected high five cell membranes by ascorbic acid/ammonia molybdate re...


J Med Chem 60: 4474-4495 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00441
BindingDB Entry DOI: 10.7270/Q2GT5Q9V
More data for this
Ligand-Target Pair