Compile Data Set for Download or QSAR

Found 106 hits with Last Name = 'gustafson' and Initial = 'kr'   

Target/Host (Institution)	Ligand	Target/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	pH	Temp °C
Protein kinase C alpha/beta/gamma/delta/epsilon/eta/theta type/Serine/threonine-protein kinase D1/D3 (Homo sapiens (Human))	BDBM50368315 (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	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia antibodypedia antibodypedia antibodypedia antibodypedia antibodypedia antibodypedia antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem Similars	PDB PubMed	190	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/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 Structure (crystal)
Protein kinase C alpha/beta/gamma/delta/epsilon/eta/theta type/Serine/threonine-protein kinase D1/D3 (Homo sapiens (Human))	BDBM50368315 (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	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia antibodypedia antibodypedia antibodypedia antibodypedia antibodypedia antibodypedia antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem Similars	PDB PubMed	210	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/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 Structure (crystal)
Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (Homo sapiens (Human))	BDBM50518787 (CHEMBL4534670) Show SMILES CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)NC(CCCNC(N)=N)C(=O)CF |r| Show InChI InChI=1S/C31H49FN10O6/c1-19(2)25(41-31(47)48-18-20-9-4-3-5-10-20)27(45)40-22(12-7-15-38-30(35)36)28(46)42-16-8-13-23(42)26(44)39-21(24(43)17-32)11-6-14-37-29(33)34/h3-5,9-10,19,21-23,25H,6-8,11-18H2,1-2H3,(H,39,44)(H,40,45)(H,41,47)(H4,33,34,37)(H4,35,36,38)/t21?,22-,23-,25-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	16	n/a	n/a	n/a	n/a	n/a	n/a
National Cancer Institute Curated by ChEMBL					Assay Description Inhibition of full-length human GST-tagged MALT1 isoform A (824 residues) expressed in Escherichia coli using Ac-LRSR-MCA as substrate after 1 hr by ...				J Nat Prod 82: 154-162 (2019) Article DOI: 10.1021/acs.jnatprod.8b00871 BindingDB Entry DOI: 10.7270/Q2QF8X8D
					More data for this Ligand-Target Pair
Hypoxia-inducible factor 1-alpha (Homo sapiens (Human))	BDBM50190657 (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	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	730	n/a	n/a	n/a	n/a	n/a	n/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 (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	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	790	n/a	n/a	n/a	n/a	7.4	37
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 (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	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	800	n/a	n/a	n/a	n/a	n/a	n/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
Hypoxia-inducible factor 1-alpha (Homo sapiens (Human))	BDBM50190661 (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	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.90E+3	n/a	n/a	n/a	n/a	n/a	n/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 (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	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents	Article PubMed	n/a	n/a	2.20E+3	n/a	n/a	n/a	n/a	n/a	n/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 (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	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	2.40E+3	n/a	n/a	n/a	n/a	n/a	n/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))	BDBM19460 ((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	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	3.10E+3	n/a	n/a	n/a	n/a	n/a	n/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
Hypoxia-inducible factor 1-alpha (Homo sapiens (Human))	BDBM50269764 ((+)-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	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.70E+3	n/a	n/a	n/a	n/a	n/a	n/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))	BDBM50339152 ((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	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4.10E+3	n/a	n/a	n/a	n/a	n/a	n/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 (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+	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5.70E+3	n/a	n/a	n/a	n/a	n/a	n/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))	BDBM50064888 (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	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	5.70E+3	n/a	n/a	n/a	n/a	n/a	n/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))	BDBM50321556 (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	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5.90E+3	n/a	n/a	n/a	n/a	n/a	n/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))	BDBM50307019 (CHEMBL599745 | N-(4-hydroxystyryl)-2-methoxy-3-(4-...) Show SMILES CO\C(=C/c1ccc(OC)cc1)C(=O)N\C=C\c1ccc(O)cc1 Show InChI InChI=1S/C19H19NO4/c1-23-17-9-5-15(6-10-17)13-18(24-2)19(22)20-12-11-14-3-7-16(21)8-4-14/h3-13,21H,1-2H3,(H,20,22)/b12-11+,18-13-	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	6.40E+3	n/a	n/a	n/a	n/a	n/a	n/a
Ritsumeikan University Curated by ChEMBL					Assay Description Inhibition of ABCG2 expressed in human NCI-H460/MX20 cells assessed as accumulation of ABCG2 substrate pheophorbide-A				Bioorg Med Chem Lett 20: 1330-3 (2010) Article DOI: 10.1016/j.bmcl.2010.01.016 BindingDB Entry DOI: 10.7270/Q2V124WS
					More data for this Ligand-Target Pair
E3 ubiquitin-protein ligase CBL-B (Homo sapiens)	BDBM50581859 (CHEMBL5083569) Show SMILES [#6]-[#7](-[#6])-[#6]-[#6]-[#6]-[#6][N+]([#6])([#6])[#6]-[#6]-[#6]-[#7]-[#6](=O)\[#6]=[#6](/[#6])-[#6]-[#6]\[#6]=[#6](/[#6])-[#6]-[#6]\[#6]=[#6](/[#6])-[#6]-[#6]\[#6]=[#6](/[#6])-[#6] Show InChI	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	6.50E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of Cbl-b (unknown origin) assessed as inhibition of Cbl-b dependent auto-ubiquitination in presence of ATP measured after 13 hrs by fluore...				Citation and Details Article DOI: 10.1021/acs.jnatprod.1c00367 BindingDB Entry DOI: 10.7270/Q2G73JKR
					More data for this Ligand-Target Pair
E3 ubiquitin-protein ligase CBL-B (Homo sapiens)	BDBM50581864 (CHEMBL5076820) Show SMILES [#6]\[#6](-[#6])=[#6]/[#6]-[#6]-[#6](=[#6])-[#6](-[#6]-[#6]\[#6](-[#6])=[#6]\[#6]-[#6]\[#6](-[#6])=[#6]\[#6](=O)-[#7]-[#6]-[#6]-[#6][N+]([#6])([#6])[#6]-[#6]-[#6]-[#6][N+]([#6])([#6])[#6]-[#6]-[#6]-[#7])-[#8]-[#6](-[#6])=O Show InChI	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	6.50E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of Cbl-b (unknown origin) assessed as inhibition of Cbl-b dependent auto-ubiquitination in presence of ATP measured after 13 hrs by fluore...				Citation and Details Article DOI: 10.1021/acs.jnatprod.1c00367 BindingDB Entry DOI: 10.7270/Q2G73JKR
					More data for this Ligand-Target Pair
E3 ubiquitin-protein ligase CBL-B (Homo sapiens)	BDBM50581863 (CHEMBL5093634) Show SMILES CC(=O)OC(CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\C(=O)NCCC[N+](C)(C)CCCC[N+](C)(C)CCCN)C(C)=C Show InChI	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	6.50E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of Cbl-b (unknown origin) assessed as inhibition of Cbl-b dependent auto-ubiquitination in presence of ATP measured after 13 hrs by fluore...				Citation and Details Article DOI: 10.1021/acs.jnatprod.1c00367 BindingDB Entry DOI: 10.7270/Q2G73JKR
					More data for this Ligand-Target Pair
Broad substrate specificity ATP-binding cassette transporter ABCG2 (Homo sapiens (Human))	BDBM50339159 (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-	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	6.50E+3	n/a	n/a	n/a	n/a	n/a	n/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
E3 ubiquitin-protein ligase CBL-B (Homo sapiens)	BDBM50581862 (CHEMBL5092374) Show SMILES [#6]\[#6](-[#6])=[#6]/[#6]-[#6]\[#6](-[#6])=[#6]\[#6]-[#6]\[#6](-[#6])=[#6]\[#6]-[#6]\[#6](-[#6])=[#6]\[#6](=O)-[#7]-[#6]-[#6]-[#6][N+]([#6])([#6])[#6]-[#6]-[#6]-[#6][N+]([#6])([#6])[#6]-[#6]-[#6]-[#7]-[#6](-[#6])=O Show InChI	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	6.50E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of Cbl-b (unknown origin) assessed as inhibition of Cbl-b dependent auto-ubiquitination in presence of ATP measured after 13 hrs by fluore...				Citation and Details Article DOI: 10.1021/acs.jnatprod.1c00367 BindingDB Entry DOI: 10.7270/Q2G73JKR
					More data for this Ligand-Target Pair
E3 ubiquitin-protein ligase CBL-B (Homo sapiens)	BDBM50581861 (CHEMBL5089524) Show SMILES [#6]\[#6](-[#6])=[#6]/[#6]-[#6]\[#6](-[#6])=[#6]\[#6]-[#6]\[#6](-[#6])=[#6]\[#6]-[#6]\[#6](-[#6])=[#6]\[#6](=O)-[#7]-[#6]-[#6]-[#6][N+]([#6])([#6])[#6]-[#6]-[#6]-[#6][N+]([#6])([#6])[#6]-[#6]-[#6]-[#7]-[#6]=O Show InChI	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	6.50E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of Cbl-b (unknown origin) assessed as inhibition of Cbl-b dependent auto-ubiquitination in presence of ATP measured after 13 hrs by fluore...				Citation and Details Article DOI: 10.1021/acs.jnatprod.1c00367 BindingDB Entry DOI: 10.7270/Q2G73JKR
					More data for this Ligand-Target Pair
E3 ubiquitin-protein ligase CBL-B (Homo sapiens)	BDBM50581860 (CHEMBL5078551) Show SMILES [#6]\[#6](-[#6])=[#6]\[#6]-[#6]\[#6](-[#6])=[#6]\[#6]-[#6]\[#6](-[#6])=[#6]\[#6]-[#6]\[#6](-[#6])=[#6]\[#6](=O)-[#7]-[#6]-[#6]-[#6][N+]([#6])([#6])[#6]-[#6]-[#6]-[#6][N+]([#6])([#6])[#6]-[#6]-[#6]-[#7]-[#6](=O)\[#6]=[#6](/[#6])-[#6]-[#6]\[#6]=[#6](/[#6])-[#6]-[#6]\[#6]=[#6](/[#6])-[#6]-[#6]\[#6]=[#6](/[#6])-[#6] Show InChI	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	6.50E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of Cbl-b (unknown origin) assessed as inhibition of Cbl-b dependent auto-ubiquitination in presence of ATP measured after 13 hrs by fluore...				Citation and Details Article DOI: 10.1021/acs.jnatprod.1c00367 BindingDB Entry DOI: 10.7270/Q2G73JKR
					More data for this Ligand-Target Pair
E3 ubiquitin-protein ligase CBL-B (Homo sapiens)	BDBM50581858 (CHEMBL5087523) Show SMILES [#6]\[#6](-[#6])=[#6]/[#6]-[#6]\[#6](-[#6])=[#6]\[#6]-[#6]\[#6](-[#6])=[#6]\[#6]-[#6]\[#6](-[#6])=[#6]\[#6](=O)-[#7]-[#6]-[#6]-[#6][N+]([#6])([#6])[#6]-[#6]-[#6]-[#6][N+]([#6])([#6])[#6]-[#6]-[#6]-[#7] Show InChI	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	6.50E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of Cbl-b (unknown origin) assessed as inhibition of Cbl-b dependent auto-ubiquitination in presence of ATP measured after 13 hrs by fluore...				Citation and Details Article DOI: 10.1021/acs.jnatprod.1c00367 BindingDB Entry DOI: 10.7270/Q2G73JKR
					More data for this Ligand-Target Pair
Broad substrate specificity ATP-binding cassette transporter ABCG2 (Homo sapiens (Human))	BDBM50339151 ((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	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	6.60E+3	n/a	n/a	n/a	n/a	n/a	n/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 (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-	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	6.90E+3	n/a	n/a	n/a	n/a	n/a	n/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 (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-	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	6.90E+3	n/a	n/a	n/a	n/a	7.4	37
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 ((-)-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	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	8.30E+3	n/a	n/a	n/a	n/a	n/a	n/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 (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	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	8.40E+3	n/a	n/a	n/a	n/a	n/a	n/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 (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	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	8.90E+3	n/a	n/a	n/a	n/a	n/a	n/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 (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	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	9.00E+3	n/a	n/a	n/a	n/a	n/a	n/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))	BDBM50307021 (3-(3,5-dibromo-4-hydroxyphenyl)-N-(4-hydroxystyryl...) Show SMILES CO\C(=C/c1cc(Br)c(O)c(Br)c1)C(=O)N\C=C\c1ccc(O)cc1 Show InChI InChI=1S/C18H15Br2NO4/c1-25-16(10-12-8-14(19)17(23)15(20)9-12)18(24)21-7-6-11-2-4-13(22)5-3-11/h2-10,22-23H,1H3,(H,21,24)/b7-6+,16-10-	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.11E+4	n/a	n/a	n/a	n/a	n/a	n/a
Ritsumeikan University Curated by ChEMBL					Assay Description Inhibition of ABCG2 expressed in human NCI-H460/MX20 cells assessed as accumulation of ABCG2 substrate pheophorbide-A				Bioorg Med Chem Lett 20: 1330-3 (2010) Article DOI: 10.1016/j.bmcl.2010.01.016 BindingDB Entry DOI: 10.7270/Q2V124WS
					More data for this Ligand-Target Pair
Broad substrate specificity ATP-binding cassette transporter ABCG2 (Homo sapiens (Human))	BDBM32617 (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-	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	1.12E+4	n/a	n/a	n/a	n/a	n/a	n/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))	BDBM32619 (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+	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.12E+4	n/a	n/a	n/a	n/a	7.4	37
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
Small ubiquitin-related modifier 1 (Homo sapiens (Human))	BDBM50366295 (CHEMBL4163902) Show SMILES C[S+]([O-])C1=C(O)C(=O)c2[nH]cc(CO)c2C1=N |c:3| Show InChI InChI=1S/C10H10N2O4S/c1-17(16)10-6(11)5-4(3-13)2-12-7(5)8(14)9(10)15/h2,11-13,15H,3H2,1H3	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.19E+4	n/a	n/a	n/a	n/a	n/a	n/a
National Cancer Institute Curated by ChEMBL					Assay Description Inhibition of recombinant human N-terminal His6-tagged SUMO1 expressed in Escherichia coli assessed as reduction in FL-AR peptide sumoylation measure...				J Nat Prod 81: 1666-1672 (2018) Article DOI: 10.1021/acs.jnatprod.8b00343 BindingDB Entry DOI: 10.7270/Q2028V31
					More data for this Ligand-Target Pair
Broad substrate specificity ATP-binding cassette transporter ABCG2 (Homo sapiens (Human))	BDBM50321557 (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	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.19E+4	n/a	n/a	n/a	n/a	n/a	n/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 ((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	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.23E+4	n/a	n/a	n/a	n/a	n/a	n/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 (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	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.28E+4	n/a	n/a	n/a	n/a	n/a	n/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
PAX33/FOXO11 (Homo sapiens (Human))	BDBM50595105 (CHEMBL5192045) Show SMILES CC1c2[nH]c(NC(=O)c3ccccc3)nc2CCc2nc(NC(=O)c3ccccc3)[nH]c12 Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.30E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jnatprod.2c00246 BindingDB Entry DOI: 10.7270/Q2ZG6X85
					More data for this Ligand-Target Pair
Broad substrate specificity ATP-binding cassette transporter ABCG2 (Homo sapiens (Human))	BDBM50307018 (CHEMBL599744 | N-(4-hydroxystyryl)-2-methoxy-3-phe...) Show SMILES CO\C(=C/c1ccccc1)C(=O)N\C=C\c1ccc(O)cc1 Show InChI InChI=1S/C18H17NO3/c1-22-17(13-15-5-3-2-4-6-15)18(21)19-12-11-14-7-9-16(20)10-8-14/h2-13,20H,1H3,(H,19,21)/b12-11+,17-13-	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.54E+4	n/a	n/a	n/a	n/a	n/a	n/a
Ritsumeikan University Curated by ChEMBL					Assay Description Inhibition of ABCG2 expressed in human NCI-H460/MX20 cells assessed as accumulation of ABCG2 substrate pheophorbide-A				Bioorg Med Chem Lett 20: 1330-3 (2010) Article DOI: 10.1016/j.bmcl.2010.01.016 BindingDB Entry DOI: 10.7270/Q2V124WS
					More data for this Ligand-Target Pair
Broad substrate specificity ATP-binding cassette transporter ABCG2 (Homo sapiens (Human))	BDBM50339153 ((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	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.55E+4	n/a	n/a	n/a	n/a	n/a	n/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 (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 NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	1.64E+4	n/a	n/a	n/a	n/a	n/a	n/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 (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+	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.64E+4	n/a	n/a	n/a	n/a	7.4	37
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 (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/a	n/a	1.66E+4	n/a	n/a	n/a	n/a	n/a	n/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))	BDBM32623 (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-	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.67E+4	n/a	n/a	n/a	n/a	7.4	37
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 (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-	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	1.67E+4	n/a	n/a	n/a	n/a	n/a	n/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
Paired box protein Pax-3 (Homo sapiens)	BDBM50595107 (CHEMBL5185415) Show SMILES CC1c2[nH]c(NC(=O)C=C(C)C)nc2CCc2nc(NC(=O)c3ccccc3)[nH]c12 |(-.14,2.58,;-.14,1.04,;-1.55,.43,;-2.85,1.26,;-4.07,.29,;-5.56,.69,;-6.65,-.4,;-6.25,-1.89,;-8.14,-0,;-9.23,-1.09,;-10.72,-.69,;-8.83,-2.58,;-3.54,-1.13,;-1.95,-1.07,;-1.03,-2.37,;.51,-2.37,;1.51,-1.19,;3.02,-1.38,;3.68,0,;5.17,.4,;6.26,-.69,;5.86,-2.18,;7.74,-.29,;8.14,1.2,;9.63,1.59,;10.72,.5,;10.32,-.98,;8.84,-1.38,;2.58,1.05,;1.22,.32,)| Show InChI	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.70E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jnatprod.2c00246 BindingDB Entry DOI: 10.7270/Q2ZG6X85
					More data for this Ligand-Target Pair
Broad substrate specificity ATP-binding cassette transporter ABCG2 (Homo sapiens (Human))	BDBM50339157 (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	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	1.72E+4	n/a	n/a	n/a	n/a	n/a	n/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))	BDBM50307020 (3-(3,4-dihydroxyphenyl)-N-(4-hydroxystyryl)-2-meth...) Show SMILES CO\C(=C/c1ccc(O)c(O)c1)C(=O)N\C=C\c1ccc(O)cc1 Show InChI InChI=1S/C18H17NO5/c1-24-17(11-13-4-7-15(21)16(22)10-13)18(23)19-9-8-12-2-5-14(20)6-3-12/h2-11,20-22H,1H3,(H,19,23)/b9-8+,17-11-	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.88E+4	n/a	n/a	n/a	n/a	n/a	n/a
Ritsumeikan University Curated by ChEMBL					Assay Description Inhibition of ABCG2 expressed in human NCI-H460/MX20 cells assessed as accumulation of ABCG2 substrate pheophorbide-A				Bioorg Med Chem Lett 20: 1330-3 (2010) Article DOI: 10.1016/j.bmcl.2010.01.016 BindingDB Entry DOI: 10.7270/Q2V124WS
					More data for this Ligand-Target Pair
Broad substrate specificity ATP-binding cassette transporter ABCG2 (Homo sapiens (Human))	BDBM50321558 (6-methoxycomaparvin | CHEMBL401565) Show SMILES CCCc1cc(=O)c2c(O)c(OC)c3cc(O)cc(OC)c3c2o1 Show InChI InChI=1S/C18H18O6/c1-4-5-10-8-12(20)15-16(21)17(23-3)11-6-9(19)7-13(22-2)14(11)18(15)24-10/h6-8,19,21H,4-5H2,1-3H3	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>2.00E+4	n/a	n/a	n/a	n/a	n/a	n/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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