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PubMed code 19555120

Compile data set for download or QSAR
Found 11 hits of Enzyme Inhibition Constant Data   
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))
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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Article
PubMed
n/an/a 790n/an/an/an/a7.437



SAIC-Frederick



Assay Description
IC50 and maximal activities for inhibition of PhA accumulation were determined from dose-response curves. The accumulation of PhA, a fluorescent ABCG...


ACS Chem Biol 4: 637-47 (2009)


Article DOI: 10.1021/cb900134c
BindingDB Entry DOI: 10.7270/Q2542KZW
More data for this
Ligand-Target Pair
Broad substrate specificity ATP-binding cassette transporter ABCG2


(Homo sapiens (Human))
BDBM32624
PNG
(Botryllamide G, 7 | US8470888, Botryllamide G)
Show SMILES CO\C(=C/c1ccc(O)cc1)C(=O)N\C=C\c1cc(Br)c(O)c(Br)c1
Show InChI InChI=1S/C18H15Br2NO4/c1-25-16(10-11-2-4-13(22)5-3-11)18(24)21-7-6-12-8-14(19)17(23)15(20)9-12/h2-10,22-23H,1H3,(H,21,24)/b7-6+,16-10-
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n/an/a 6.90E+3n/an/an/an/a7.437



SAIC-Frederick



Assay Description
IC50 and maximal activities for inhibition of PhA accumulation were determined from dose-response curves. The accumulation of PhA, a fluorescent ABCG...


ACS Chem Biol 4: 637-47 (2009)


Article DOI: 10.1021/cb900134c
BindingDB Entry DOI: 10.7270/Q2542KZW
More data for this
Ligand-Target Pair
Broad substrate specificity ATP-binding cassette transporter ABCG2


(Homo sapiens (Human))
BDBM32619
PNG
(Botryllamide B, 2)
Show SMILES CO\C(=C\c1ccc(O)cc1)C(=O)N\C=C\c1cc(Br)c(OC)c(Br)c1
Show InChI InChI=1S/C19H17Br2NO4/c1-25-17(11-12-3-5-14(23)6-4-12)19(24)22-8-7-13-9-15(20)18(26-2)16(21)10-13/h3-11,23H,1-2H3,(H,22,24)/b8-7+,17-11+
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n/an/a 1.12E+4n/an/an/an/a7.437



SAIC-Frederick



Assay Description
IC50 and maximal activities for inhibition of PhA accumulation were determined from dose-response curves. The accumulation of PhA, a fluorescent ABCG...


ACS Chem Biol 4: 637-47 (2009)


Article DOI: 10.1021/cb900134c
BindingDB Entry DOI: 10.7270/Q2542KZW
More data for this
Ligand-Target Pair
Broad substrate specificity ATP-binding cassette transporter ABCG2


(Homo sapiens (Human))
BDBM32621
PNG
(Botryllamide D, 4)
Show SMILES CO\C(=C\c1ccc(O)cc1)C(=O)N\C=C\c1ccc(OC)c(Br)c1
Show InChI InChI=1S/C19H18BrNO4/c1-24-17-8-5-14(11-16(17)20)9-10-21-19(23)18(25-2)12-13-3-6-15(22)7-4-13/h3-12,22H,1-2H3,(H,21,23)/b10-9+,18-12+
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n/an/a 1.64E+4n/an/an/an/a7.437



SAIC-Frederick



Assay Description
IC50 and maximal activities for inhibition of PhA accumulation were determined from dose-response curves. The accumulation of PhA, a fluorescent ABCG...


ACS Chem Biol 4: 637-47 (2009)


Article DOI: 10.1021/cb900134c
BindingDB Entry DOI: 10.7270/Q2542KZW
More data for this
Ligand-Target Pair
Broad substrate specificity ATP-binding cassette transporter ABCG2


(Homo sapiens (Human))
BDBM32623
PNG
(Botryllamide F, 6 | US8470888, Botryllamide F)
Show SMILES CO\C(=C/c1ccc(O)cc1)C(=O)N\C=C\c1ccc(O)cc1
Show InChI InChI=1S/C18H17NO4/c1-23-17(12-14-4-8-16(21)9-5-14)18(22)19-11-10-13-2-6-15(20)7-3-13/h2-12,20-21H,1H3,(H,19,22)/b11-10+,17-12-
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n/an/a 1.67E+4n/an/an/an/a7.437



SAIC-Frederick



Assay Description
IC50 and maximal activities for inhibition of PhA accumulation were determined from dose-response curves. The accumulation of PhA, a fluorescent ABCG...


ACS Chem Biol 4: 637-47 (2009)


Article DOI: 10.1021/cb900134c
BindingDB Entry DOI: 10.7270/Q2542KZW
More data for this
Ligand-Target Pair
Broad substrate specificity ATP-binding cassette transporter ABCG2


(Homo sapiens (Human))
BDBM32622
PNG
(Botryllamide E, 5 | US8470888, Botryllamide I)
Show SMILES CO\C(=C/c1ccc(O)cc1)C(=O)N\C=C\c1ccc(OC)cc1
Show InChI InChI=1S/C19H19NO4/c1-23-17-9-5-14(6-10-17)11-12-20-19(22)18(24-2)13-15-3-7-16(21)8-4-15/h3-13,21H,1-2H3,(H,20,22)/b12-11+,18-13-
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n/an/a 2.33E+4n/an/an/an/a7.437



SAIC-Frederick



Assay Description
IC50 and maximal activities for inhibition of PhA accumulation were determined from dose-response curves. The accumulation of PhA, a fluorescent ABCG...


ACS Chem Biol 4: 637-47 (2009)


Article DOI: 10.1021/cb900134c
BindingDB Entry DOI: 10.7270/Q2542KZW
More data for this
Ligand-Target Pair
Broad substrate specificity ATP-binding cassette transporter ABCG2


(Homo sapiens (Human))
BDBM32625
PNG
(Botryllamide H, 8 | Botryllamide J, 10)
Show SMILES Oc1ccc(C=CNC(=O)C(=O)Cc2cccc(O)c2C#N)cc1 |w:5.4|
Show InChI InChI=1S/C18H14N2O4/c19-11-15-13(2-1-3-16(15)22)10-17(23)18(24)20-9-8-12-4-6-14(21)7-5-12/h1-9,21-22H,10H2,(H,20,24)
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n/an/a 2.69E+4n/an/an/an/a7.437



SAIC-Frederick



Assay Description
IC50 and maximal activities for inhibition of PhA accumulation were determined from dose-response curves. The accumulation of PhA, a fluorescent ABCG...


ACS Chem Biol 4: 637-47 (2009)


Article DOI: 10.1021/cb900134c
BindingDB Entry DOI: 10.7270/Q2542KZW
More data for this
Ligand-Target Pair
Broad substrate specificity ATP-binding cassette transporter ABCG2


(Homo sapiens (Human))
BDBM32617
PNG
(Botryllamide A, 1 | US8470888, Botryllamide A)
Show SMILES CO\C(=C/c1ccc(O)cc1)C(=O)N\C=C\c1cc(Br)c(OC)c(Br)c1
Show InChI InChI=1S/C19H17Br2NO4/c1-25-17(11-12-3-5-14(23)6-4-12)19(24)22-8-7-13-9-15(20)18(26-2)16(21)10-13/h3-11,23H,1-2H3,(H,22,24)/b8-7+,17-11-
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n/an/a 3.34E+4n/an/an/an/a7.437



SAIC-Frederick



Assay Description
IC50 and maximal activities for inhibition of PhA accumulation were determined from dose-response curves. The accumulation of PhA, a fluorescent ABCG...


ACS Chem Biol 4: 637-47 (2009)


Article DOI: 10.1021/cb900134c
BindingDB Entry DOI: 10.7270/Q2542KZW
More data for this
Ligand-Target Pair
Broad substrate specificity ATP-binding cassette transporter ABCG2


(Homo sapiens (Human))
BDBM32626
PNG
(Botryllamide I, 9)
Show SMILES CO\C(=C\c1ccc(O)cc1)C(=O)N\C=C\c1ccc(OC)cc1
Show InChI InChI=1S/C19H19NO4/c1-23-17-9-5-14(6-10-17)11-12-20-19(22)18(24-2)13-15-3-7-16(21)8-4-15/h3-13,21H,1-2H3,(H,20,22)/b12-11+,18-13+
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n/an/a 4.14E+4n/an/an/an/a7.437



SAIC-Frederick



Assay Description
IC50 and maximal activities for inhibition of PhA accumulation were determined from dose-response curves. The accumulation of PhA, a fluorescent ABCG...


ACS Chem Biol 4: 637-47 (2009)


Article DOI: 10.1021/cb900134c
BindingDB Entry DOI: 10.7270/Q2542KZW
More data for this
Ligand-Target Pair
Broad substrate specificity ATP-binding cassette transporter ABCG2


(Homo sapiens (Human))
BDBM32620
PNG
(Botryllamide C, 3 | US8470888, Botryllamide D)
Show SMILES CO\C(=C/c1ccc(O)cc1)C(=O)N\C=C\c1ccc(OC)c(Br)c1
Show InChI InChI=1S/C19H18BrNO4/c1-24-17-8-5-14(11-16(17)20)9-10-21-19(23)18(25-2)12-13-3-6-15(22)7-4-13/h3-12,22H,1-2H3,(H,21,23)/b10-9+,18-12-
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n/an/an/an/an/an/an/a7.437



SAIC-Frederick



Assay Description
IC50 and maximal activities for inhibition of PhA accumulation were determined from dose-response curves. The accumulation of PhA, a fluorescent ABCG...


ACS Chem Biol 4: 637-47 (2009)


Article DOI: 10.1021/cb900134c
BindingDB Entry DOI: 10.7270/Q2542KZW
More data for this
Ligand-Target Pair
Broad substrate specificity ATP-binding cassette transporter ABCG2


(Homo sapiens (Human))
BDBM32625
PNG
(Botryllamide H, 8 | Botryllamide J, 10)
Show SMILES Oc1ccc(C=CNC(=O)C(=O)Cc2cccc(O)c2C#N)cc1 |w:5.4|
Show InChI InChI=1S/C18H14N2O4/c19-11-15-13(2-1-3-16(15)22)10-17(23)18(24)20-9-8-12-4-6-14(21)7-5-12/h1-9,21-22H,10H2,(H,20,24)
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n/an/an/an/an/an/an/a7.437



SAIC-Frederick



Assay Description
IC50 and maximal activities for inhibition of PhA accumulation were determined from dose-response curves. The accumulation of PhA, a fluorescent ABCG...


ACS Chem Biol 4: 637-47 (2009)


Article DOI: 10.1021/cb900134c
BindingDB Entry DOI: 10.7270/Q2542KZW
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%