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Compile Data Set for Download or QSAR

Found 13 hits from Center for Cancer Research, NCI-Frederick   
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
ATP-binding cassette sub-family G member 2


(Homo sapiens (Human))
BDBM32628
PNG
(FTC | Fumitremorgin C)
Show SMILES COc1ccc2c3C[C@@H]4N([C@@H](C=C(C)C)c3[nH]c2c1)C(=O)[C@@H]1CCCN1C4=O
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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n/an/a 800n/an/an/an/an/an/a



Center for Cancer Research, NCI-Frederick

Curated by ChEMBL


Assay Description
Inhibition of ABCG2 expressed in human NCI-H460 cells assessed as inhibition of PhA accumulation after 2 to 20 hrs relative to fumitremorgin C


J Nat Prod 74: 262-6 (2011)


Article DOI: 10.1021/np100797y
BindingDB Entry DOI: 10.7270/Q2VM4CJT
More data for this
Ligand-Target Pair
ATP-binding cassette sub-family G member 2


(Homo sapiens (Human))
BDBM19460
PNG
((2S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-8-(3-methyl...)
Show SMILES CC(C)=CCc1c(O)cc(O)c2C(=O)C[C@H](Oc12)c1ccc(O)cc1
Show InChI InChI=1S/C20H20O5/c1-11(2)3-8-14-15(22)9-16(23)19-17(24)10-18(25-20(14)19)12-4-6-13(21)7-5-12/h3-7,9,18,21-23H,8,10H2,1-2H3/t18-/m0/s1
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n/an/a 3.10E+3n/an/an/an/an/an/a



Center for Cancer Research, NCI-Frederick

Curated by ChEMBL


Assay Description
Inhibition of ABCG2 expressed in human NCI-H460 cells assessed as inhibition of PhA accumulation after 2 to 20 hrs relative to fumitremorgin C


J Nat Prod 74: 262-6 (2011)


Article DOI: 10.1021/np100797y
BindingDB Entry DOI: 10.7270/Q2VM4CJT
More data for this
Ligand-Target Pair
ATP-binding cassette sub-family G member 2


(Homo sapiens (Human))
BDBM50339152
PNG
((S)-2-(3,5-dihydroxyphenyl)-5,7-dihydroxy-6,8-bis(...)
Show SMILES CC(C)=CCc1c(O)c(CC=C(C)C)c2O[C@@H](CC(=O)c2c1O)c1cc(O)cc(O)c1
Show InChI InChI=1S/C25H28O6/c1-13(2)5-7-18-23(29)19(8-6-14(3)4)25-22(24(18)30)20(28)12-21(31-25)15-9-16(26)11-17(27)10-15/h5-6,9-11,21,26-27,29-30H,7-8,12H2,1-4H3/t21-/m0/s1
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n/an/a 4.10E+3n/an/an/an/an/an/a



Center for Cancer Research, NCI-Frederick

Curated by ChEMBL


Assay Description
Inhibition of ABCG2 expressed in human NCI-H460 cells assessed as inhibition of PhA accumulation after 2 to 20 hrs relative to fumitremorgin C


J Nat Prod 74: 262-6 (2011)


Article DOI: 10.1021/np100797y
BindingDB Entry DOI: 10.7270/Q2VM4CJT
More data for this
Ligand-Target Pair
ATP-binding cassette sub-family G member 2


(Homo sapiens (Human))
BDBM50064888
PNG
(3',5-dihydroxy-3,4',7-trimethoxyflavone | 5-hydrox...)
Show SMILES COc1cc(O)c2c(c1)oc(-c1ccc(OC)c(O)c1)c(OC)c2=O
Show InChI InChI=1S/C18H16O7/c1-22-10-7-12(20)15-14(8-10)25-17(18(24-3)16(15)21)9-4-5-13(23-2)11(19)6-9/h4-8,19-20H,1-3H3
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n/an/a 5.70E+3n/an/an/an/an/an/a



Center for Cancer Research, NCI-Frederick

Curated by ChEMBL


Assay Description
Inhibition of ABCG2 expressed in human NCI-H460 cells assessed as inhibition of PhA accumulation after 2 to 20 hrs relative to fumitremorgin C


J Nat Prod 74: 262-6 (2011)


Article DOI: 10.1021/np100797y
BindingDB Entry DOI: 10.7270/Q2VM4CJT
More data for this
Ligand-Target Pair
ATP-binding cassette sub-family G member 2


(Homo sapiens (Human))
BDBM50339155
PNG
(6-(3,7-dimethylocta-2,6-dienyl)-3,5,7-trihydroxy-2...)
Show SMILES CC(C)=CCC\C(C)=C\Cc1c(O)cc2oc(-c3ccc(O)cc3)c(O)c(=O)c2c1O
Show InChI InChI=1S/C25H26O6/c1-14(2)5-4-6-15(3)7-12-18-19(27)13-20-21(22(18)28)23(29)24(30)25(31-20)16-8-10-17(26)11-9-16/h5,7-11,13,26-28,30H,4,6,12H2,1-3H3/b15-7+
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n/an/a 5.70E+3n/an/an/an/an/an/a



Center for Cancer Research, NCI-Frederick

Curated by ChEMBL


Assay Description
Inhibition of ABCG2 expressed in human NCI-H460 cells assessed as inhibition of PhA accumulation after 2 to 20 hrs relative to fumitremorgin C


J Nat Prod 74: 262-6 (2011)


Article DOI: 10.1021/np100797y
BindingDB Entry DOI: 10.7270/Q2VM4CJT
More data for this
Ligand-Target Pair
ATP-binding cassette sub-family G member 2


(Homo sapiens (Human))
BDBM50339159
PNG
(5-Hydroxy-3-(4-hydroxy-3-methyl-but-2-enyl)-8,8-di...)
Show SMILES C\C(CO)=C\Cc1c(oc2c3C=CC(C)(C)Oc3cc(O)c2c1=O)-c1cc(O)c(O)cc1O
Show InChI InChI=1S/C25H24O8/c1-12(11-26)4-5-14-22(31)21-19(30)10-20-13(6-7-25(2,3)33-20)24(21)32-23(14)15-8-17(28)18(29)9-16(15)27/h4,6-10,26-30H,5,11H2,1-3H3/b12-4-
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n/an/a 6.50E+3n/an/an/an/an/an/a



Center for Cancer Research, NCI-Frederick

Curated by ChEMBL


Assay Description
Inhibition of ABCG2 expressed in human NCI-H460 cells assessed as inhibition of PhA accumulation after 2 to 20 hrs relative to fumitremorgin C


J Nat Prod 74: 262-6 (2011)


Article DOI: 10.1021/np100797y
BindingDB Entry DOI: 10.7270/Q2VM4CJT
More data for this
Ligand-Target Pair
ATP-binding cassette sub-family G member 2


(Homo sapiens (Human))
BDBM50339151
PNG
((2S)-5,7,3'-trihydroxy-4'-methoxy-8-(3''-methylbut...)
Show SMILES COc1ccc(cc1O)[C@@H]1CC(=O)c2c(O)cc(O)c(CC=C(C)C)c2O1
Show InChI InChI=1S/C21H22O6/c1-11(2)4-6-13-14(22)9-16(24)20-17(25)10-19(27-21(13)20)12-5-7-18(26-3)15(23)8-12/h4-5,7-9,19,22-24H,6,10H2,1-3H3/t19-/m0/s1
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n/an/a 6.60E+3n/an/an/an/an/an/a



Center for Cancer Research, NCI-Frederick

Curated by ChEMBL


Assay Description
Inhibition of ABCG2 expressed in human NCI-H460 cells assessed as inhibition of PhA accumulation after 2 to 20 hrs relative to fumitremorgin C


J Nat Prod 74: 262-6 (2011)


Article DOI: 10.1021/np100797y
BindingDB Entry DOI: 10.7270/Q2VM4CJT
More data for this
Ligand-Target Pair
ATP-binding cassette sub-family G member 2


(Homo sapiens (Human))
BDBM50339158
PNG
(5,7,3'-trihydroxy-3,5'-dimethoxy-2'-(3'-methylbut-...)
Show SMILES COc1cc(O)c(CC=C(C)C)c(c1)-c1oc2cc(O)cc(=O)c2c(O)c1OC
Show InChI InChI=1S/C22H22O7/c1-11(2)5-6-14-15(9-13(27-3)10-16(14)24)21-22(28-4)20(26)19-17(25)7-12(23)8-18(19)29-21/h5,7-10,23-24,26H,6H2,1-4H3
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n/an/a 8.40E+3n/an/an/an/an/an/a



Center for Cancer Research, NCI-Frederick

Curated by ChEMBL


Assay Description
Inhibition of ABCG2 expressed in human NCI-H460 cells assessed as inhibition of PhA accumulation after 2 to 20 hrs relative to fumitremorgin C


J Nat Prod 74: 262-6 (2011)


Article DOI: 10.1021/np100797y
BindingDB Entry DOI: 10.7270/Q2VM4CJT
More data for this
Ligand-Target Pair
ATP-binding cassette sub-family G member 2


(Homo sapiens (Human))
BDBM7459
PNG
(2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4...)
Show SMILES Oc1cc(O)c2c(c1)oc(cc2=O)-c1ccc(O)c(O)c1
Show InChI InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H
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n/an/a 8.90E+3n/an/an/an/an/an/a



Center for Cancer Research, NCI-Frederick

Curated by ChEMBL


Assay Description
Inhibition of ABCG2 expressed in human NCI-H460 cells assessed as inhibition of PhA accumulation after 2 to 20 hrs relative to fumitremorgin C


J Nat Prod 74: 262-6 (2011)


Article DOI: 10.1021/np100797y
BindingDB Entry DOI: 10.7270/Q2VM4CJT
More data for this
Ligand-Target Pair
ATP-binding cassette sub-family G member 2


(Homo sapiens (Human))
BDBM50339156
PNG
((S)-8-(3,7-dimethylocta-2,6-dienyl)-5,7-dihydroxy-...)
Show SMILES CC(C)=CCC\C(C)=C\Cc1c(O)cc(O)c2C(=O)C[C@H](Oc12)c1ccc(O)cc1
Show InChI InChI=1S/C25H28O5/c1-15(2)5-4-6-16(3)7-12-19-20(27)13-21(28)24-22(29)14-23(30-25(19)24)17-8-10-18(26)11-9-17/h5,7-11,13,23,26-28H,4,6,12,14H2,1-3H3/b16-7+/t23-/m0/s1
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n/an/a 1.23E+4n/an/an/an/an/an/a



Center for Cancer Research, NCI-Frederick

Curated by ChEMBL


Assay Description
Inhibition of ABCG2 expressed in human NCI-H460 cells assessed as inhibition of PhA accumulation after 2 to 20 hrs relative to fumitremorgin C


J Nat Prod 74: 262-6 (2011)


Article DOI: 10.1021/np100797y
BindingDB Entry DOI: 10.7270/Q2VM4CJT
More data for this
Ligand-Target Pair
ATP-binding cassette sub-family G member 2


(Homo sapiens (Human))
BDBM50339153
PNG
((2S)-5,7,3',5'-tetrahydroxy-8-[3'',8''-dimethyloct...)
Show SMILES CC(C)=CCC\C(C)=C\Cc1c(O)cc(O)c2C(=O)C[C@H](Oc12)c1cc(O)cc(O)c1
Show InChI InChI=1S/C25H28O6/c1-14(2)5-4-6-15(3)7-8-19-20(28)12-21(29)24-22(30)13-23(31-25(19)24)16-9-17(26)11-18(27)10-16/h5,7,9-12,23,26-29H,4,6,8,13H2,1-3H3/b15-7+/t23-/m0/s1
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n/an/a 1.55E+4n/an/an/an/an/an/a



Center for Cancer Research, NCI-Frederick

Curated by ChEMBL


Assay Description
Inhibition of ABCG2 expressed in human NCI-H460 cells assessed as inhibition of PhA accumulation after 2 to 20 hrs relative to fumitremorgin C


J Nat Prod 74: 262-6 (2011)


Article DOI: 10.1021/np100797y
BindingDB Entry DOI: 10.7270/Q2VM4CJT
More data for this
Ligand-Target Pair
ATP-binding cassette sub-family G member 2


(Homo sapiens (Human))
BDBM50339157
PNG
(5,4'-dihydroxy-3,7,3'-trimethoxyflavone | 5-Hydrox...)
Show SMILES COc1cc(O)c2c(c1)oc(-c1ccc(O)c(OC)c1)c(OC)c2=O
Show InChI InChI=1S/C18H16O7/c1-22-10-7-12(20)15-14(8-10)25-17(18(24-3)16(15)21)9-4-5-11(19)13(6-9)23-2/h4-8,19-20H,1-3H3
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n/an/a 1.72E+4n/an/an/an/an/an/a



Center for Cancer Research, NCI-Frederick

Curated by ChEMBL


Assay Description
Inhibition of ABCG2 expressed in human NCI-H460 cells assessed as inhibition of PhA accumulation after 2 to 20 hrs relative to fumitremorgin C


J Nat Prod 74: 262-6 (2011)


Article DOI: 10.1021/np100797y
BindingDB Entry DOI: 10.7270/Q2VM4CJT
More data for this
Ligand-Target Pair
ATP-binding cassette sub-family G member 2


(Homo sapiens (Human))
BDBM50339154
PNG
((2S)-5,7-dihydroxy-4'-methoxy-8-prenylflavanone | ...)
Show SMILES COc1ccc(cc1)[C@@H]1CC(=O)c2c(O)cc(O)c(CC=C(C)C)c2O1
Show InChI InChI=1S/C21H22O5/c1-12(2)4-9-15-16(22)10-17(23)20-18(24)11-19(26-21(15)20)13-5-7-14(25-3)8-6-13/h4-8,10,19,22-23H,9,11H2,1-3H3/t19-/m0/s1
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n/an/a 2.26E+4n/an/an/an/an/an/a



Center for Cancer Research, NCI-Frederick

Curated by ChEMBL


Assay Description
Inhibition of ABCG2 expressed in human NCI-H460 cells assessed as inhibition of PhA accumulation after 2 to 20 hrs relative to fumitremorgin C


J Nat Prod 74: 262-6 (2011)


Article DOI: 10.1021/np100797y
BindingDB Entry DOI: 10.7270/Q2VM4CJT
More data for this
Ligand-Target Pair