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Compile Data Set for Download or QSAR

Found 21 hits of Enz. Inhib. data with enzyme = 'ATP-binding cassette sub-family G member 2' and Substrate = 'BDBM32618'   
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 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
ATP-binding cassette sub-family G member 2


(Homo sapiens (Human))
BDBM32630
PNG
(NSC19139)
Show SMILES Cn1ncc2c(NCCc3ccccc3)nc(Cl)nc12
Show InChI InChI=1S/C14H14ClN5/c1-20-13-11(9-17-20)12(18-14(15)19-13)16-8-7-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H,16,18,19)
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n/an/a 2.60E+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...


Mol Cancer Ther 6: 3271-8 (2007)


Article DOI: 10.1158/1535-7163.MCT-07-0352
BindingDB Entry DOI: 10.7270/Q21C1V7K
More data for this
Ligand-Target Pair
ATP-binding cassette sub-family G member 2


(Homo sapiens (Human))
BDBM32637
PNG
(NSC375985)
Show SMILES Cc1cc(=O)[nH]c2cc3oc4ccccc4c3cc12
Show InChI InChI=1S/C16H11NO2/c1-9-6-16(18)17-13-8-15-12(7-11(9)13)10-4-2-3-5-14(10)19-15/h2-8H,1H3,(H,17,18)
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n/an/a 3.70E+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...


Mol Cancer Ther 6: 3271-8 (2007)


Article DOI: 10.1158/1535-7163.MCT-07-0352
BindingDB Entry DOI: 10.7270/Q21C1V7K
More data for this
Ligand-Target Pair
ATP-binding cassette sub-family G member 2


(Homo sapiens (Human))
BDBM32633
PNG
(NSC168201)
Show SMILES COc1cc2ccc3c4cc(OC)c(OC)cc4c[n+](C)c3c2cc1OC
Show InChI InChI=1S/C22H22NO4/c1-23-12-14-9-19(25-3)20(26-4)10-16(14)15-7-6-13-8-18(24-2)21(27-5)11-17(13)22(15)23/h6-12H,1-5H3/q+1
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n/an/a 3.90E+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...


Mol Cancer Ther 6: 3271-8 (2007)


Article DOI: 10.1158/1535-7163.MCT-07-0352
BindingDB Entry DOI: 10.7270/Q21C1V7K
More data for this
Ligand-Target Pair
ATP-binding cassette sub-family G member 2


(Homo sapiens (Human))
BDBM32632
PNG
(NSC120688)
Show SMILES OC(=O)c1ccc(\C=N\N=C2c3ccccc3-c3ccccc23)cc1
Show InChI InChI=1S/C21H14N2O2/c24-21(25)15-11-9-14(10-12-15)13-22-23-20-18-7-3-1-5-16(18)17-6-2-4-8-19(17)20/h1-13H,(H,24,25)/b22-13+
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n/an/a 4.30E+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...


Mol Cancer Ther 6: 3271-8 (2007)


Article DOI: 10.1158/1535-7163.MCT-07-0352
BindingDB Entry DOI: 10.7270/Q21C1V7K
More data for this
Ligand-Target Pair
ATP-binding cassette sub-family G member 2


(Homo sapiens (Human))
BDBM32629
PNG
(NSC11668 | cid_223753)
Show SMILES Cn1ncc2c(Nc3cccc(Cl)c3)nc(Nc3cccc(Cl)c3)nc12
Show InChI InChI=1S/C18H14Cl2N6/c1-26-17-15(10-21-26)16(22-13-6-2-4-11(19)8-13)24-18(25-17)23-14-7-3-5-12(20)9-14/h2-10H,1H3,(H2,22,23,24,25)
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n/an/a 4.50E+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...


Mol Cancer Ther 6: 3271-8 (2007)


Article DOI: 10.1158/1535-7163.MCT-07-0352
BindingDB Entry DOI: 10.7270/Q21C1V7K
More data for this
Ligand-Target Pair
ATP-binding cassette sub-family G member 2


(Homo sapiens (Human))
BDBM32636
PNG
(NSC320852)
Show SMILES NN=C1C(OC(=O)Nc2cccc(Cl)c2)=Nc2ccccc12
Show InChI InChI=1S/C15H11ClN4O2/c16-9-4-3-5-10(8-9)18-15(21)22-14-13(20-17)11-6-1-2-7-12(11)19-14/h1-8H,17H2,(H,18,21)
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n/an/a 4.60E+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...


Mol Cancer Ther 6: 3271-8 (2007)


Article DOI: 10.1158/1535-7163.MCT-07-0352
BindingDB Entry DOI: 10.7270/Q21C1V7K
More data for this
Ligand-Target Pair
ATP-binding cassette sub-family G member 2


(Homo sapiens (Human))
BDBM32635
PNG
(NSC306698)
Show SMILES Cc1ccc(NC(=[OH+])c2cc3ccccc3cc2O)c(C)c1
Show InChI InChI=1S/C19H17NO2/c1-12-7-8-17(13(2)9-12)20-19(22)16-10-14-5-3-4-6-15(14)11-18(16)21/h3-11,21H,1-2H3,(H,20,22)/p+1
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n/an/a 5.40E+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...


Mol Cancer Ther 6: 3271-8 (2007)


Article DOI: 10.1158/1535-7163.MCT-07-0352
BindingDB Entry DOI: 10.7270/Q21C1V7K
More data for this
Ligand-Target Pair
ATP-binding cassette sub-family G member 2


(Homo sapiens (Human))
BDBM32634
PNG
(NSC303769)
Show SMILES Cc1[nH]n(C(=O)c2ccncc2)c(=O)c1N=Nc1ccc2ccccc2c1
Show InChI InChI=1S/C20H15N5O2/c1-13-18(20(27)25(24-13)19(26)15-8-10-21-11-9-15)23-22-17-7-6-14-4-2-3-5-16(14)12-17/h2-12,24H,1H3
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n/an/a 5.80E+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...


Mol Cancer Ther 6: 3271-8 (2007)


Article DOI: 10.1158/1535-7163.MCT-07-0352
BindingDB Entry DOI: 10.7270/Q21C1V7K
More data for this
Ligand-Target Pair
ATP-binding cassette sub-family G member 2


(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
ATP-binding cassette sub-family G member 2


(Homo sapiens (Human))
BDBM32631
PNG
(Digitonin | NSC23471)
Show SMILES CC1C2C(OC11CCC(C)CO1)C(O)C1C3CCC4CC(OC5OC(CO)C(OC6OC(CO)C(O)C(OC7OCC(O)C(O)C7O)C6OC6OC(CO)C(O)C(OC7OC(CO)C(O)C(O)C7O)C6O)C(O)C5O)C(O)CC4(C)C3CCC21C
Show InChI InChI=1S/C56H92O29/c1-19-7-10-56(75-17-19)20(2)31-45(85-56)37(67)32-22-6-5-21-11-26(24(61)12-55(21,4)23(22)8-9-54(31,32)3)76-50-42(72)39(69)44(30(16-60)80-50)81-53-48(47(36(66)29(15-59)79-53)83-49-40(70)33(63)25(62)18-74-49)84-52-43(73)46(35(65)28(14-58)78-52)82-51-41(71)38(68)34(64)27(13-57)77-51/h19-53,57-73H,5-18H2,1-4H3
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n/an/a 9.70E+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...


Mol Cancer Ther 6: 3271-8 (2007)


Article DOI: 10.1158/1535-7163.MCT-07-0352
BindingDB Entry DOI: 10.7270/Q21C1V7K
More data for this
Ligand-Target Pair
ATP-binding cassette sub-family G member 2


(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
ATP-binding cassette sub-family G member 2


(Homo sapiens (Human))
BDBM32638
PNG
(Dihydroergocristine | NSC409663)
Show SMILES CC(C)C1(NC(=O)C2CC3C(Cc4c[nH]c5cccc3c45)N(C)C2)OC2(O)C3CCCN3C(=O)C(Cc3ccccc3)N2C1=O
Show InChI InChI=1S/C35H41N5O5/c1-20(2)34(37-31(41)23-16-25-24-11-7-12-26-30(24)22(18-36-26)17-27(25)38(3)19-23)33(43)40-28(15-21-9-5-4-6-10-21)32(42)39-14-8-13-29(39)35(40,44)45-34/h4-7,9-12,18,20,23,25,27-29,36,44H,8,13-17,19H2,1-3H3,(H,37,41)
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n/an/a 1.18E+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...


Mol Cancer Ther 6: 3271-8 (2007)


Article DOI: 10.1158/1535-7163.MCT-07-0352
BindingDB Entry DOI: 10.7270/Q21C1V7K
More data for this
Ligand-Target Pair
ATP-binding cassette sub-family G member 2


(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
ATP-binding cassette sub-family G member 2


(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
ATP-binding cassette sub-family G member 2


(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
ATP-binding cassette sub-family G member 2


(Homo sapiens (Human))
BDBM32625
PNG
(Botryllamide H, 8 | Botryllamide J, 10)
Show SMILES Oc1ccc(C=CNC(=O)C(=O)Cc2cccc(O)c2C#N)cc1
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
ATP-binding cassette sub-family G member 2


(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
ATP-binding cassette sub-family G member 2


(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
ATP-binding cassette sub-family G member 2


(Homo sapiens (Human))
BDBM32625
PNG
(Botryllamide H, 8 | Botryllamide J, 10)
Show SMILES Oc1ccc(C=CNC(=O)C(=O)Cc2cccc(O)c2C#N)cc1
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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Article
PubMed
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
ATP-binding cassette sub-family G member 2


(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-
PDB

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UniChem

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Article
PubMed
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