Compile Data Set for Download or QSAR

Found 61 hits with Last Name = 'bokesch' and Initial = 'hr'   

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
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))	BDBM32630 (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)	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Patents	Article PubMed	n/a	n/a	2.60E+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...				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))	BDBM32637 (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)	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	3.70E+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...				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))	BDBM32633 (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	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.90E+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...				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))	BDBM32632 (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+	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	4.30E+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...				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 (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)	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4.50E+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...				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 (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)	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	4.60E+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...				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))	BDBM32635 (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	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5.40E+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...				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))	BDBM32634 (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	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents	Article PubMed	n/a	n/a	5.80E+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...				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 (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
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
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
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)	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
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
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))	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))	BDBM32631 (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	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	9.70E+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...				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 (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
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))	BDBM32638 (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)	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.18E+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...				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
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))	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))	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	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
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
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))	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
Broad substrate specificity ATP-binding cassette transporter ABCG2 (Homo sapiens (Human))	BDBM32622 (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-	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	2.33E+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))	BDBM32622 (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-	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.33E+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
Paired box protein Pax-3 (Homo sapiens)	BDBM50595109 (CHEMBL5185993) Show SMILES CC[C@H](C)C(=O)Nc1nc2CCc3nc(NC(=O)c4ccccc4)[nH]c3C(C)c2[nH]1 |r| Show InChI	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.60E+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))	BDBM32625 (Botryllamide H, 8 | Botryllamide J, 10) Show SMILES Oc1ccc(C=CNC(=O)C(=O)Cc2cccc(O)c2C#N)cc1 |w:5.4| Show InChI InChI=1S/C18H14N2O4/c19-11-15-13(2-1-3-16(15)22)10-17(23)18(24)20-9-8-12-4-6-14(21)7-5-12/h1-9,21-22H,10H2,(H,20,24)	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.69E+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))	BDBM97639 (US8470888, Botryllamide J) Show SMILES CO\C(=C/c1cccc(O)c1C#N)C(=O)N\C=C\c1ccccc1 Show InChI InChI=1S/C19H16N2O3/c1-24-18(12-15-8-5-9-17(22)16(15)13-20)19(23)21-11-10-14-6-3-2-4-7-14/h2-12,22H,1H3,(H,21,23)/b11-10+,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	2.69E+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))	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	3.30E+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))	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	Article PubMed	n/a	n/a	3.34E+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))	BDBM32626 (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+	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4.14E+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))	BDBM32622 (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-	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	4.14E+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)	BDBM50595106 (CHEMBL5180582) Show SMILES CC[C@H](C)C(=O)Nc1nc2CCc3nc(NC(=O)\C=C\c4ccccc4)[nH]c3C(C)c2[nH]1 |r| Show InChI	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	4.20E+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
Paired box protein Pax-3 (Homo sapiens)	BDBM50595108 (CHEMBL5175239) Show SMILES CC(C)C(=O)Nc1nc2CCc3nc(NC(=O)c4ccccc4)[nH]c3C(C)c2[nH]1 Show InChI	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	6.70E+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
Small ubiquitin-related modifier 1 (Homo sapiens (Human))	BDBM50366293 (CHEMBL4166477) Show SMILES O=C1c2[nH]cc3CCN=C(c23)C2=C1NCCS2 |c:8,13| Show InChI InChI=1S/C12H11N3OS/c16-11-8-7-6(5-15-8)1-2-13-9(7)12-10(11)14-3-4-17-12/h5,14-15H,1-4H2	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1.00E+5	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
Endothelial PAS domain-containing protein 1 (Homo sapiens (Human))	BDBM50398329 (CHEMBL2177347) Show SMILES C\C=C(\C)C(=O)OC=c1[nH]ccc2c1c(O)c(O)c(=C)c2=O |w:7.6| Show InChI InChI=1S/C16H15NO5/c1-4-8(2)16(21)22-7-11-12-10(5-6-17-11)13(18)9(3)14(19)15(12)20/h4-7,17,19-20H,3H2,1-2H3/b8-4-,11-7?	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a
Frederick National Laboratory for Cancer Research Curated by ChEMBL					Assay Description Inhibition of HIF2alpha in human 786-0 cells expresseing truncated HIF1alpha assessed as reduction in luciferase activity after 24 hrs by reporter ge...				J Nat Prod 75: 1632-6 (2012) Article DOI: 10.1021/np300211x BindingDB Entry DOI: 10.7270/Q2HM59KQ
					More data for this Ligand-Target Pair
Broad substrate specificity ATP-binding cassette transporter ABCG2 (Homo sapiens (Human))	BDBM32625 (Botryllamide H, 8 | Botryllamide J, 10) Show SMILES Oc1ccc(C=CNC(=O)C(=O)Cc2cccc(O)c2C#N)cc1 |w:5.4| Show InChI InChI=1S/C18H14N2O4/c19-11-15-13(2-1-3-16(15)22)10-17(23)18(24)20-9-8-12-4-6-14(21)7-5-12/h1-9,21-22H,10H2,(H,20,24)	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	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
Endothelial PAS domain-containing protein 1 (Homo sapiens (Human))	BDBM50398328 (CHEMBL2177348) Show SMILES COC1=C(C)C(=O)C2=C(C(COC(=O)C(\C)=C/C)N(C=O)C=C2)C1=O |c:2,21,t:7| Show InChI InChI=1S/C18H19NO6/c1-5-10(2)18(23)25-8-13-14-12(6-7-19(13)9-20)15(21)11(3)17(24-4)16(14)22/h5-7,9,13H,8H2,1-4H3/b10-5-	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	2.70E+3	n/a	n/a	n/a	n/a
Frederick National Laboratory for Cancer Research Curated by ChEMBL					Assay Description Inhibition of HIF2alpha in human 786-0 cells expresseing truncated HIF1alpha assessed as reduction in luciferase activity after 24 hrs by reporter ge...				J Nat Prod 75: 1632-6 (2012) Article DOI: 10.1021/np300211x BindingDB Entry DOI: 10.7270/Q2HM59KQ
					More data for this Ligand-Target Pair

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