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Compile Data Set for Download or QSAR

Found 117 hits with Last Name = 'mcmahon' and Initial = 'jb'   
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
Protein kinase C alpha/beta/gamma/delta/epsilon/eta/theta type/Serine/threonine-protein kinase D1/D3


(Homo sapiens (Human))		BDBM50368315
PNG
(PROSTRATIN)
Show SMILES C[C@@H]1C[C@]2(OC(C)=O)[C@H]([C@@H]3C=C(CO)C[C@@]4(O)[C@@H](C=C(C)C4=O)[C@@]13O)C2(C)C |r,t:10,18|
Show InChI InChI=1S/C22H30O6/c1-11-6-16-20(26,18(11)25)9-14(10-23)7-15-17-19(4,5)21(17,28-13(3)24)8-12(2)22(15,16)27/h6-7,12,15-17,23,26-27H,8-10H2,1-5H3/t12-,15+,16-,17?,20-,21+,22-/m1/s1
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 190n/an/an/an/an/an/an/an/a



National Cancer Institute (NCI)

Curated by ChEMBL


Assay Description
Displacement of [3H]PDBu binding to Protein kinase C of CEM cells with 10% fetal calf serum

J Med Chem 35: 1978-86 (1992)


BindingDB Entry DOI: 10.7270/Q22Z17SG
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Protein kinase C alpha/beta/gamma/delta/epsilon/eta/theta type/Serine/threonine-protein kinase D1/D3


(Homo sapiens (Human))		BDBM50368315
PNG
(PROSTRATIN)
Show SMILES C[C@@H]1C[C@]2(OC(C)=O)[C@H]([C@@H]3C=C(CO)C[C@@]4(O)[C@@H](C=C(C)C4=O)[C@@]13O)C2(C)C |r,t:10,18|
Show InChI InChI=1S/C22H30O6/c1-11-6-16-20(26,18(11)25)9-14(10-23)7-15-17-19(4,5)21(17,28-13(3)24)8-12(2)22(15,16)27/h6-7,12,15-17,23,26-27H,8-10H2,1-5H3/t12-,15+,16-,17?,20-,21+,22-/m1/s1
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 210n/an/an/an/an/an/an/an/a



National Cancer Institute (NCI)

Curated by ChEMBL


Assay Description
Displacement of [3H]PDBu from Protein kinase C of CEM cells

J Med Chem 35: 1978-86 (1992)


BindingDB Entry DOI: 10.7270/Q22Z17SG
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Protein kinase C zeta type


(Rattus norvegicus)		BDBM50478518
PNG
(CHEMBL514017)
Show SMILES [H][C@]12[C@]3([H])C=C(CO)C[C@]4(O)C(=O)C(C)=C[C@@]4([H])[C@@]3(O)[C@@H](C)C[C@@]1(OC(=O)C\C=C\C=C\CCCC)C2(C)C |r,c:14,t:4|
Show InChI InChI=1S/C30H42O6/c1-6-7-8-9-10-11-12-13-24(32)36-29-16-20(3)30(35)22(25(29)27(29,4)5)15-21(18-31)17-28(34)23(30)14-19(2)26(28)33/h9-12,14-15,20,22-23,25,31,34-35H,6-8,13,16-18H2,1-5H3/b10-9+,12-11+/t20-,22-,23+,25+,28+,29-,30+/m0/s1
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n/an/a 17n/an/an/an/an/an/a



National Cancer Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]PDBu from rat brain membrane PKC

J Nat Prod 58: 769-72 (1995)


Article DOI: 10.1021/np50119a020
BindingDB Entry DOI: 10.7270/Q2NZ8BF5
More data for this
Ligand-Target Pair
Transcription factor Jun


(Homo sapiens (Human))		BDBM50295171
PNG
(AILANTHINONE | CHEMBL487194)
Show SMILES CCC(C)C(=O)O[C@@H]1[C@H]2[C@@H](C)[C@@H](O)[C@@]3(O)OC[C@@]22[C@H]3[C@]3(C)[C@@H](C[C@H]2OC1=O)C(C)CC(=O)C3=O |r,TLB:12:11:18:16.15,10:9:18:16.15,7:8:18:16.15|
Show InChI InChI=1S/C25H34O9/c1-6-10(2)20(29)34-17-16-12(4)18(27)25(31)22-23(5)13(11(3)7-14(26)19(23)28)8-15(33-21(17)30)24(16,22)9-32-25/h10-13,15-18,22,27,31H,6-9H2,1-5H3/t10?,11?,12-,13+,15-,16-,17-,18-,22-,23-,24+,25-/m1/s1
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n/an/a 32n/an/an/an/an/an/a



National Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of TPA-induced AP1 transfected in HEK293 cells assessed as inhibition of beta-lactamase reporter activity treated 1 hr before TPA stimulat...

J Nat Prod 72: 503-6 (2010)


Article DOI: 10.1021/np800732n
BindingDB Entry DOI: 10.7270/Q2BZ66ZP
More data for this
Ligand-Target Pair
Transcription factor Jun


(Homo sapiens (Human))		BDBM50349194
PNG
(GLAUCARUBINONE | NSC-14975)
Show SMILES CC[C@](C)(O)C(=O)O[C@@H]1[C@H]2[C@@H](C)[C@@H](O)[C@]3(O)OC[C@@]22[C@H]3[C@]3(C)[C@@H](C[C@H]2OC1=O)C(C)CC(=O)C3=O |r,TLB:11:10:19:17.16,8:9:19:17.16,13:12:19:17.16|
Show InChI InChI=1S/C25H34O10/c1-6-22(4,31)21(30)35-16-15-11(3)17(27)25(32)20-23(5)12(10(2)7-13(26)18(23)28)8-14(34-19(16)29)24(15,20)9-33-25/h10-12,14-17,20,27,31-32H,6-9H2,1-5H3/t10?,11-,12+,14-,15-,16-,17-,20-,22+,23-,24+,25+/m1/s1
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n/an/a 40n/an/an/an/an/an/a



National Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of TPA-induced AP1 transfected in HEK293 cells assessed as inhibition of beta-lactamase reporter activity treated 1 hr before TPA stimulat...

J Nat Prod 72: 503-6 (2010)


Article DOI: 10.1021/np800732n
BindingDB Entry DOI: 10.7270/Q2BZ66ZP
More data for this
Ligand-Target Pair
Transcription factor Jun


(Homo sapiens (Human))		BDBM50295170
PNG
(6R-senecionylchaparrin | CHEMBL564009)
Show SMILES [#6]-[#6@H]-1-[#6@@H](-[#8])[C@@]2([#8])[#8]-[#6][C@]34[#6@H]2[C@@]2([#6])[#6@H](-[#8])-[#6@@H](-[#8])-[#6]=[#6](-[#6])-[#6@@H]2-[#6@@H](-[#8]-[#6](=O)\[#6]=[#6](\[#6])-[#6])-[#6@H]3-[#8]-[#6](=O)-[#6]-[#6@@H]-14 |r,t:17,TLB:3:2:9:6.7,0:1:9:6.7,32:33:9:6.7|
Show InChI InChI=1S/C25H34O9/c1-10(2)6-15(27)33-18-17-11(3)7-14(26)20(30)23(17,5)22-24-9-32-25(22,31)19(29)12(4)13(24)8-16(28)34-21(18)24/h6-7,12-14,17-22,26,29-31H,8-9H2,1-5H3/t12-,13+,14+,17-,18-,19-,20-,21-,22-,23-,24-,25-/m1/s1
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n/an/a 71n/an/an/an/an/an/a



National Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of TPA-induced AP1 transfected in HEK293 cells assessed as inhibition of beta-lactamase reporter activity treated 1 hr before TPA stimulat...

J Nat Prod 72: 503-6 (2010)


Article DOI: 10.1021/np800732n
BindingDB Entry DOI: 10.7270/Q2BZ66ZP
More data for this
Ligand-Target Pair
Hypoxia-inducible factor 1-alpha


(Homo sapiens (Human))		BDBM50190657
PNG
(CHEMBL1194747)
Show SMILES [H][C@@]12C[C@@]34[C@@H](O)[C@@]([H])(C(=O)C=C3S1)[N+]1=C3c5c(CC1)c[nH]c5C(=O)C(N2)=C43 |r,c:10,t:15,30,TLB:5:4:13.26.14:11.8.10|
Show InChI InChI=1S/C18H13N3O3S/c22-7-3-8-18-4-9(25-8)20-13-11(18)15-10-6(5-19-12(10)16(13)23)1-2-21(15)14(7)17(18)24/h3,5,9,14,17,24H,1-2,4H2,(H,19,20,23)/p+1/t9-,14+,17-,18+/m0/s1
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n/an/a 730n/an/an/an/an/an/a



National Cancer Institute

Curated by ChEMBL


Assay Description
Displacement of GST-tagged p300-CH1 domain (323 to 423 residues) from synthetic biotinylated HIF-1alpha C-TAD domain (786 to 826 residues) (unknown o...

J Nat Prod 79: 1267-75 (2016)


Article DOI: 10.1021/acs.jnatprod.5b00846
BindingDB Entry DOI: 10.7270/Q2H9975X
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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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))		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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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
Programmed cell death protein 4


(Homo sapiens (Human))		BDBM50000298
PNG
('2-(4-AMINO-PYRROLO[2,3-D]PYRIMIDIN-7-YL)-5-HYDROX...)
Show SMILES Nc1ncnc2n(ccc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O |r|
Show InChI InChI=1S/C11H14N4O4/c12-9-5-1-2-15(10(5)14-4-13-9)11-8(18)7(17)6(3-16)19-11/h1-2,4,6-8,11,16-18H,3H2,(H2,12,13,14)/t6-,7-,8-,11-/m1/s1
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n/an/a 880n/an/an/an/an/an/a



Yunnan University

Curated by ChEMBL


Assay Description
Stabilization of Pdcd4 expressed in human HEK293 cells assessed as inhibition of TPA-induced degradation by luciferase reporter assay

J Nat Prod 74: 1990-5 (2011)


Article DOI: 10.1021/np200603g
BindingDB Entry DOI: 10.7270/Q2HQ4092
More data for this
Ligand-Target Pair
Transcription factor Jun


(Homo sapiens (Human))		BDBM50341205
PNG
(CHEMBL1765574 | nagilactone F)
Show SMILES CC(C)[C@H]1OC(=O)C=C2C1=C[C@H]1OC(=O)[C@@]3(C)CCC[C@@]2(C)[C@@H]13 |r,c:7,t:10|
Show InChI InChI=1S/C19H24O4/c1-10(2)15-11-8-13-16-18(3,12(11)9-14(20)23-15)6-5-7-19(16,4)17(21)22-13/h8-10,13,15-16H,5-7H2,1-4H3/t13-,15-,16-,18-,19+/m1/s1
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n/an/a 1.50E+3n/an/an/an/an/an/a



National Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of TPA-induced AP-1 activation in cells expressing beta-lactamase after 18 hrs using FRET substrate by cell-based high-throughput screenin...

J Nat Prod 74: 374-7 (2011)


Article DOI: 10.1021/np100736y
BindingDB Entry DOI: 10.7270/Q21N81FR
More data for this
Ligand-Target Pair
Hypoxia-inducible factor 1-alpha


(Homo sapiens (Human))		BDBM50190661
PNG
(CHEMBL3901938)
Show SMILES [H][C@]12Nc3ccccc3[C@]1(C[C@]13SS[C@@](CO)(N(C)C1=O)C(=O)N23)n1cc(C[C@]23SS[C@@](CO)(N(C)C2=O)C(=O)N3C)c2ccccc12 |r|
Show InChI InChI=1S/C31H30N6O6S4/c1-33-25(42)30(15-38)34(2)23(40)28(33,44-46-30)12-17-13-36(21-11-7-4-8-18(17)21)27-14-29-24(41)35(3)31(16-39,47-45-29)26(43)37(29)22(27)32-20-10-6-5-9-19(20)27/h4-11,13,22,32,38-39H,12,14-16H2,1-3H3/t22-,27+,28+,29+,30-,31-/m1/s1
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n/an/a 1.90E+3n/an/an/an/an/an/a



National Cancer Institute

Curated by ChEMBL


Assay Description
Displacement of GST-tagged p300-CH1 domain (323 to 423 residues) from synthetic biotinylated HIF-1alpha C-TAD domain (786 to 826 residues) (unknown o...

J Nat Prod 79: 1267-75 (2016)


Article DOI: 10.1021/acs.jnatprod.5b00846
BindingDB Entry DOI: 10.7270/Q2H9975X
More data for this
Ligand-Target Pair
Hypoxia-inducible factor 1-alpha


(Homo sapiens (Human))		BDBM50190659
PNG
(CHEMBL3912024)
Show SMILES [H][C@@]12C[C@@]34C(S1)=CC(=O)[C@@]([H])([N+]1=C5c6c(CC1)c[nH]c6C(=O)C(N2)=C35)[C@]4([H])Sc1ncc(C[C@H](N)C(O)=O)n1C |r,c:6,t:12,27,TLB:6:4:2:22.24.23,THB:8:7:25:24.12.11|
Show InChI InChI=1S/C25H22N6O4S2/c1-30-10(4-11(26)23(34)35)8-28-24(30)37-22-19-12(32)5-13-25(22)6-14(36-13)29-18-16(25)20-15-9(2-3-31(19)20)7-27-17(15)21(18)33/h5,7-8,11,14,19,22H,2-4,6,26H2,1H3,(H2,27,29,33,34,35)/p+1/t11-,14-,19+,22-,25+/m0/s1
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n/an/a 2.20E+3n/an/an/an/an/an/a



National Cancer Institute

Curated by ChEMBL


Assay Description
Displacement of GST-tagged p300-CH1 domain (323 to 423 residues) from synthetic biotinylated HIF-1alpha C-TAD domain (786 to 826 residues) (unknown o...

J Nat Prod 79: 1267-75 (2016)


Article DOI: 10.1021/acs.jnatprod.5b00846
BindingDB Entry DOI: 10.7270/Q2H9975X
More data for this
Ligand-Target Pair
Hypoxia-inducible factor 1-alpha


(Homo sapiens (Human))		BDBM50190656
PNG
(CHEMBL3910426)
Show SMILES [H][C@@]12C[C@@]34C(S1)=CC(=O)[C@@]([H])([N+]1=C5c6c(CC1)c[nH]c6C(=O)C(N2)=C35)[C@]4([H])SC1=CC(=O)C(Br)=C[C@]11CCNC2=C1C1=NCCc3c[nH]c(c13)C2=O |r,c:6,40,47,t:12,27,35,50,TLB:6:4:2:22.24.23,THB:8:7:25:24.12.11|
Show InChI InChI=1S/C36H25BrN6O4S2/c37-15-9-35(3-5-39-28-23(35)25-21-13(1-4-38-25)11-40-26(21)32(28)46)18(7-16(15)44)49-34-30-17(45)8-19-36(34)10-20(48-19)42-29-24(36)31-22-14(2-6-43(30)31)12-41-27(22)33(29)47/h7-9,11-12,20,30,34H,1-6,10H2,(H3,38,39,40,41,42,46,47)/p+1/t20-,30+,34-,35+,36+/m0/s1
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n/an/a 2.40E+3n/an/an/an/an/an/a



National Cancer Institute

Curated by ChEMBL


Assay Description
Displacement of GST-tagged p300-CH1 domain (323 to 423 residues) from synthetic biotinylated HIF-1alpha C-TAD domain (786 to 826 residues) (unknown o...

J Nat Prod 79: 1267-75 (2016)


Article DOI: 10.1021/acs.jnatprod.5b00846
BindingDB Entry DOI: 10.7270/Q2H9975X
More data for this
Ligand-Target Pair
Broad substrate specificity ATP-binding cassette transporter ABCG2


(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
Broad substrate specificity ATP-binding cassette transporter ABCG2


(Homo sapiens (Human))		BDBM19460
PNG
((2S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-8-(3-methyl...)
Show SMILES [#6]\[#6](-[#6])=[#6]\[#6]-c1c(-[#8])cc(-[#8])c2-[#6](=O)-[#6]-[#6@H](-[#8]-c12)-c1ccc(-[#8])cc1 |r|
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
Broad substrate specificity ATP-binding cassette transporter ABCG2


(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
Hypoxia-inducible factor 1-alpha


(Homo sapiens (Human))		BDBM50269764
PNG
((+)-Discorhabdin B | CHEMBL459120 | Discorhabdin A...)
Show SMILES BrC1=C[C@]23C[C@H](SC2=CC1=O)N=C1C3C2=NCCc3c[nH]c(c23)C1=O |r,c:8,13,t:1,17|
Show InChI InChI=1S/C18H12BrN3O2S/c19-8-4-18-5-11(25-10(18)3-9(8)23)22-16-13(18)14-12-7(1-2-20-14)6-21-15(12)17(16)24/h3-4,6,11,13,21H,1-2,5H2/t11?,13?,18-/m0/s1
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n/an/a 3.70E+3n/an/an/an/an/an/a



National Cancer Institute

Curated by ChEMBL


Assay Description
Displacement of GST-tagged p300-CH1 domain (323 to 423 residues) from synthetic biotinylated HIF-1alpha C-TAD domain (786 to 826 residues) (unknown o...

J Nat Prod 79: 1267-75 (2016)


Article DOI: 10.1021/acs.jnatprod.5b00846
BindingDB Entry DOI: 10.7270/Q2H9975X
More data for this
Ligand-Target Pair
Broad substrate specificity ATP-binding cassette transporter ABCG2


(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
Transcription factor Jun


(Homo sapiens (Human))		BDBM50341206
PNG
(CHEMBL1765575 | inumakilactone)
Show SMILES CC(C)[C@H]1OC(=O)C=C2[C@@]11O[C@@H]1[C@H]1OC(=O)[C@]3(C)[C@H]1[C@]2(C)[C@@H]1O[C@@H]1[C@@H]3O |r,c:7|
Show InChI InChI=1S/C19H22O7/c1-6(2)13-19-7(5-8(20)23-13)17(3)11-9(15(19)26-19)25-16(22)18(11,4)12(21)10-14(17)24-10/h5-6,9-15,21H,1-4H3/t9-,10+,11+,12-,13+,14+,15+,17+,18+,19+/m0/s1
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n/an/a 4.00E+3n/an/an/an/an/an/a



National Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of TPA-induced AP-1 activation in cells expressing beta-lactamase after 18 hrs using FRET substrate by cell-based high-throughput screenin...

J Nat Prod 74: 374-7 (2011)


Article DOI: 10.1021/np100736y
BindingDB Entry DOI: 10.7270/Q21N81FR
More data for this
Ligand-Target Pair
Broad substrate specificity ATP-binding cassette transporter ABCG2


(Homo sapiens (Human))		BDBM50339152
PNG
((S)-2-(3,5-dihydroxyphenyl)-5,7-dihydroxy-6,8-bis(...)
Show SMILES [#6]\[#6](-[#6])=[#6]\[#6]-c1c(-[#8])c(-[#6]\[#6]=[#6](\[#6])-[#6])c2-[#8]-[#6@@H](-[#6]-[#6](=O)-c2c1-[#8])-c1cc(-[#8])cc(-[#8])c1 |r|
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
Broad substrate specificity ATP-binding cassette transporter ABCG2


(Homo sapiens (Human))		BDBM32632
PNG
(NSC120688)
Show SMILES [#8]-[#6](=O)-c1ccc(\[#6]=[#7]\[#7]=[#6]-2/c3ccccc3-c3ccccc-23)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
Broad substrate specificity ATP-binding cassette transporter ABCG2


(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
Broad substrate specificity ATP-binding cassette transporter ABCG2


(Homo sapiens (Human))		BDBM32636
PNG
(NSC320852)
Show SMILES NN=C1C(OC(=O)Nc2cccc(Cl)c2)=Nc2ccccc12 |w:1.0,c:15|
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
Transcription factor Jun


(Homo sapiens (Human))		BDBM50352478
PNG
(CHEMBL1823866)
Show SMILES CC[C@H]1NC(=O)[C@@H]2CSC(=N2)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](Cc2ccccc2)OC(=O)[C@H](C)[C@@H](C)NC(=O)[C@H](NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CSC1=N2)C(C)C |r,c:9,t:81|
Show InChI InChI=1S/C60H79N9O9S2/c1-11-42-54-64-44(34-79-54)56(73)66(8)46(30-39-22-15-12-16-23-39)52(71)65-49(35(2)3)53(72)61-38(7)37(6)60(77)78-48(32-41-26-19-14-20-27-41)58(75)68(10)50(36(4)5)59(76)69-29-21-28-45(69)57(74)67(9)47(31-40-24-17-13-18-25-40)55-63-43(33-80-55)51(70)62-42/h12-20,22-27,35-38,42-50H,11,21,28-34H2,1-10H3,(H,61,72)(H,62,70)(H,65,71)/t37-,38-,42-,43+,44+,45+,46-,47-,48+,49-,50+/m1/s1
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n/an/a 5.20E+3n/an/an/an/an/an/a



NCI-Frederick

Curated by ChEMBL


Assay Description
Inhibition of AP1 expressed in HEK293T cells coexpressing beta-lactamase pre-incubated 1 hr before TPA addition measured 18 hrs post TPA challenge by...

J Nat Prod 74: 1686-91 (2011)


Article DOI: 10.1021/np2005083
BindingDB Entry DOI: 10.7270/Q2GM87P2
More data for this
Ligand-Target Pair
Broad substrate specificity ATP-binding cassette transporter ABCG2


(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
Broad substrate specificity ATP-binding cassette transporter ABCG2


(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
Broad substrate specificity ATP-binding cassette transporter ABCG2


(Homo sapiens (Human))		BDBM50339155
PNG
(6-(3,7-dimethylocta-2,6-dienyl)-3,5,7-trihydroxy-2...)
Show SMILES [#6]\[#6](-[#6])=[#6]\[#6]-[#6]\[#6](-[#6])=[#6]\[#6]-c1c(-[#8])cc2oc(-c3ccc(-[#8])cc3)c(-[#8])c(=O)c2c1-[#8]
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
Broad substrate specificity ATP-binding cassette transporter ABCG2


(Homo sapiens (Human))		BDBM32634
PNG
(NSC303769)
Show SMILES Cc1[nH]n(C(=O)c2ccncc2)c(=O)c1N=Nc1ccc2ccccc2c1 |w:15.16|
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
Broad substrate specificity ATP-binding cassette transporter ABCG2


(Homo sapiens (Human))		BDBM50321556
PNG
(8-hydroxy-5,10-dimethoxy-2-propyl-4H-benzo[h]chrom...)
Show SMILES CCCc1cc(=O)c2c(OC)cc3cc(O)cc(OC)c3c2o1
Show InChI InChI=1S/C18H18O5/c1-4-5-12-9-13(20)17-14(21-2)7-10-6-11(19)8-15(22-3)16(10)18(17)23-12/h6-9,19H,4-5H2,1-3H3
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n/an/a 5.90E+3n/an/an/an/an/an/a



NCI-Frederick

Curated by ChEMBL


Assay Description
Inhibition of ABCG2-mediated drug efflux expressed in human NCI-H460 cells

Bioorg Med Chem Lett 20: 3848-50 (2010)


Article DOI: 10.1016/j.bmcl.2010.05.057
BindingDB Entry DOI: 10.7270/Q2X63NX5
More data for this
Ligand-Target Pair
Transcription factor Jun


(Homo sapiens (Human))		BDBM50352479
PNG
(CHEMBL1823867)
Show SMILES CC(C)[C@H]1NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CSC(=N2)[C@@H](C)NC(=O)[C@@H]2CSC(=N2)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](Cc2ccccc2)OC(=O)[C@H](C)[C@@H](C)NC1=O |r,c:23,34|
Show InChI InChI=1S/C59H77N9O9S2/c1-34(2)48-52(71)60-37(6)36(5)59(76)77-47(31-41-25-18-13-19-26-41)57(74)67(10)49(35(3)4)58(75)68-28-20-27-44(68)56(73)66(9)46(30-40-23-16-12-17-24-40)54-62-42(32-79-54)50(69)61-38(7)53-63-43(33-78-53)55(72)65(8)45(51(70)64-48)29-39-21-14-11-15-22-39/h11-19,21-26,34-38,42-49H,20,27-33H2,1-10H3,(H,60,71)(H,61,69)(H,64,70)/t36-,37-,38-,42+,43+,44+,45-,46-,47+,48-,49+/m1/s1
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n/an/a 6.00E+3n/an/an/an/an/an/a



NCI-Frederick

Curated by ChEMBL


Assay Description
Inhibition of AP1 expressed in HEK293T cells coexpressing beta-lactamase pre-incubated 1 hr before TPA addition measured 18 hrs post TPA challenge by...

J Nat Prod 74: 1686-91 (2011)


Article DOI: 10.1021/np2005083
BindingDB Entry DOI: 10.7270/Q2GM87P2
More data for this
Ligand-Target Pair
Broad substrate specificity ATP-binding cassette transporter ABCG2


(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 |c:11|
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
Broad substrate specificity ATP-binding cassette transporter ABCG2


(Homo sapiens (Human))		BDBM50339151
PNG
((2S)-5,7,3'-trihydroxy-4'-methoxy-8-(3''-methylbut...)
Show SMILES [#6]-[#8]-c1ccc(cc1-[#8])-[#6@@H]-1-[#6]-[#6](=O)-c2c(-[#8])cc(-[#8])c(-[#6]\[#6]=[#6](\[#6])-[#6])c2-[#8]-1 |r|
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
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/an/an/a



The United States of America, as represented by the Secretary, Department of Health and Human Services

US Patent


Assay Description
Inhibition assay using ABCG2 or BCRP1.

US Patent US8470888 (2013)


BindingDB Entry DOI: 10.7270/Q2RR1WWT
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
Hypoxia-inducible factor 1-alpha


(Homo sapiens (Human))		BDBM50312636
PNG
((-)-Makaluvamine F | CHEMBL509890 | Makaluvamine F)
Show SMILES Oc1cc2SC(Cc2cc1Br)NC1=CC2=NCCc3c[nH]c(c23)C1=O |t:14,16|
Show InChI InChI=1S/C18H14BrN3O2S/c19-10-3-9-4-15(25-14(9)6-13(10)23)22-12-5-11-16-8(1-2-20-11)7-21-17(16)18(12)24/h3,5-7,15,21-23H,1-2,4H2
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n/an/a 8.30E+3n/an/an/an/an/an/a



National Cancer Institute

Curated by ChEMBL


Assay Description
Displacement of GST-tagged p300-CH1 domain (323 to 423 residues) from synthetic biotinylated HIF-1alpha C-TAD domain (786 to 826 residues) (unknown o...

J Nat Prod 79: 1267-75 (2016)


Article DOI: 10.1021/acs.jnatprod.5b00846
BindingDB Entry DOI: 10.7270/Q2H9975X
More data for this
Ligand-Target Pair
Broad substrate specificity ATP-binding cassette transporter ABCG2


(Homo sapiens (Human))		BDBM50339158
PNG
(5,7,3'-trihydroxy-3,5'-dimethoxy-2'-(3'-methylbut-...)
Show SMILES [#6]-[#8]-c1cc(-[#8])c(-[#6]\[#6]=[#6](\[#6])-[#6])c(c1)-c1oc2cc(-[#8])cc(=O)c2c(-[#8])c1-[#8]-[#6]
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
Broad substrate specificity ATP-binding cassette transporter ABCG2


(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
Broad substrate specificity ATP-binding cassette transporter ABCG2


(Homo sapiens (Human))		BDBM50221718
PNG
(CHEMBL400538 | comaparvin)
Show SMILES CCCc1cc(=O)c2c(O)cc3cc(O)cc(OC)c3c2o1
Show InChI InChI=1S/C17H16O5/c1-3-4-11-8-13(20)16-12(19)6-9-5-10(18)7-14(21-2)15(9)17(16)22-11/h5-8,18-19H,3-4H2,1-2H3
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n/an/a 9.00E+3n/an/an/an/an/an/a



NCI-Frederick

Curated by ChEMBL


Assay Description
Inhibition of ABCG2-mediated drug efflux expressed in human NCI-H460 cells

Bioorg Med Chem Lett 20: 3848-50 (2010)


Article DOI: 10.1016/j.bmcl.2010.05.057
BindingDB Entry DOI: 10.7270/Q2X63NX5
More data for this
Ligand-Target Pair
Broad substrate specificity ATP-binding cassette transporter ABCG2


(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
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))		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 1.12E+4n/an/an/an/an/an/a



The United States of America, as represented by the Secretary, Department of Health and Human Services

US Patent


Assay Description
Inhibition assay using ABCG2 or BCRP1.

US Patent US8470888 (2013)


BindingDB Entry DOI: 10.7270/Q2RR1WWT
More data for this
Ligand-Target Pair
Broad substrate specificity ATP-binding cassette transporter ABCG2


(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
Broad substrate specificity ATP-binding cassette transporter ABCG2


(Homo sapiens (Human))		BDBM50321557
PNG
(5,8-dihydroxy-6,10-dimethoxy-2-methyl-4H-benzo[h]c...)
Show SMILES COc1cc(O)cc2c(OC)c(O)c3c(oc(C)cc3=O)c12
Show InChI InChI=1S/C16H14O6/c1-7-4-10(18)13-14(19)15(21-3)9-5-8(17)6-11(20-2)12(9)16(13)22-7/h4-6,17,19H,1-3H3
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n/an/a 1.19E+4n/an/an/an/an/an/a



NCI-Frederick

Curated by ChEMBL


Assay Description
Inhibition of ABCG2-mediated drug efflux expressed in human NCI-H460 cells

Bioorg Med Chem Lett 20: 3848-50 (2010)


Article DOI: 10.1016/j.bmcl.2010.05.057
BindingDB Entry DOI: 10.7270/Q2X63NX5
More data for this
Ligand-Target Pair
Broad substrate specificity ATP-binding cassette transporter ABCG2


(Homo sapiens (Human))		BDBM50339156
PNG
((S)-8-(3,7-dimethylocta-2,6-dienyl)-5,7-dihydroxy-...)
Show SMILES [#6]\[#6](-[#6])=[#6]\[#6]-[#6]\[#6](-[#6])=[#6]\[#6]-c1c(-[#8])cc(-[#8])c2-[#6](=O)-[#6]-[#6@H](-[#8]-c12)-c1ccc(-[#8])cc1 |r|
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
Broad substrate specificity ATP-binding cassette transporter ABCG2


(Homo sapiens (Human))		BDBM50242177
PNG
(5,8-dihydroxy-10-methoxy-2-methyl-4H-benzo[h]chrom...)
Show SMILES COc1cc(O)cc2cc(O)c3c(oc(C)cc3=O)c12
Show InChI InChI=1S/C15H12O5/c1-7-3-10(17)14-11(18)5-8-4-9(16)6-12(19-2)13(8)15(14)20-7/h3-6,16,18H,1-2H3
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n/an/a 1.28E+4n/an/an/an/an/an/a



NCI-Frederick

Curated by ChEMBL


Assay Description
Inhibition of ABCG2-mediated drug efflux expressed in human NCI-H460 cells

Bioorg Med Chem Lett 20: 3848-50 (2010)


Article DOI: 10.1016/j.bmcl.2010.05.057
BindingDB Entry DOI: 10.7270/Q2X63NX5
More data for this
Ligand-Target Pair
Broad substrate specificity ATP-binding cassette transporter ABCG2


(Homo sapiens (Human))		BDBM50339153
PNG
((2S)-5,7,3',5'-tetrahydroxy-8-[3'',8''-dimethyloct...)
Show SMILES [#6]\[#6](-[#6])=[#6]\[#6]-[#6]\[#6](-[#6])=[#6]\[#6]-c1c(-[#8])cc(-[#8])c2-[#6](=O)-[#6]-[#6@H](-[#8]-c12)-c1cc(-[#8])cc(-[#8])c1 |r|
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
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/a 1.64E+4n/an/an/an/an/an/a



The United States of America, as represented by the Secretary, Department of Health and Human Services

US Patent


Assay Description
Inhibition assay using ABCG2 or BCRP1.

US Patent US8470888 (2013)


BindingDB Entry DOI: 10.7270/Q2RR1WWT
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))		BDBM50321555
PNG
(6-methoxycomaparvin 5-methyl ether | CHEMBL256967)
Show SMILES CCCc1cc(=O)c2c(OC)c(OC)c3cc(O)cc(OC)c3c2o1
Show InChI InChI=1S/C19H20O6/c1-5-6-11-9-13(21)16-18(25-11)15-12(17(23-3)19(16)24-4)7-10(20)8-14(15)22-2/h7-9,20H,5-6H2,1-4H3
PDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 1.66E+4n/an/an/an/an/an/a



NCI-Frederick

Curated by ChEMBL


Assay Description
Inhibition of ABCG2-mediated drug efflux expressed in human NCI-H460 cells

Bioorg Med Chem Lett 20: 3848-50 (2010)


Article DOI: 10.1016/j.bmcl.2010.05.057
BindingDB Entry DOI: 10.7270/Q2X63NX5
More data for this
Ligand-Target Pair
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