Found 47 hits Enz. Inhib. hit(s) with all data for entry = 50030999 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)) | BDBM50305083
(3-((3S,6S)-6-Isobutyl-9-methoxy-1,4-dioxo-1,2,3,4,...)Show SMILES COc1ccc2c3C[C@@H]4N([C@@H](CC(C)C)c3[nH]c2c1)C(=O)[C@H](CCC(=O)OC(C)(C)C)NC4=O |r| Show InChI InChI=1S/C26H35N3O5/c1-14(2)11-20-23-17(16-8-7-15(33-6)12-19(16)27-23)13-21-24(31)28-18(25(32)29(20)21)9-10-22(30)34-26(3,4)5/h7-8,12,14,18,20-21,27H,9-11,13H2,1-6H3,(H,28,31)/t18-,20-,21-/m0/s1 | PDB
NCI pathway
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| Article
PubMed
| n/a | n/a | 74 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Bonn
Curated by ChEMBL
| Assay Description
Inhibition of BCRP expressed in MDCK cells by pheophorbide A assay |
Bioorg Med Chem Lett 20: 180-3 (2010)
Article DOI: 10.1016/j.bmcl.2009.11.004
BindingDB Entry DOI: 10.7270/Q2G73DT7 |
More data for this
Ligand-Target Pair | |
Broad substrate specificity ATP-binding cassette transporter ABCG2
(Homo sapiens (Human)) | BDBM50305083
(3-((3S,6S)-6-Isobutyl-9-methoxy-1,4-dioxo-1,2,3,4,...)Show SMILES COc1ccc2c3C[C@@H]4N([C@@H](CC(C)C)c3[nH]c2c1)C(=O)[C@H](CCC(=O)OC(C)(C)C)NC4=O |r| Show InChI InChI=1S/C26H35N3O5/c1-14(2)11-20-23-17(16-8-7-15(33-6)12-19(16)27-23)13-21-24(31)28-18(25(32)29(20)21)9-10-22(30)34-26(3,4)5/h7-8,12,14,18,20-21,27H,9-11,13H2,1-6H3,(H,28,31)/t18-,20-,21-/m0/s1 | PDB
NCI pathway
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CHEMBL
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| Article
PubMed
| n/a | n/a | 230 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Bonn
Curated by ChEMBL
| Assay Description
Inhibition of BCRP expressed in MCF7 MX cells by Hoechst 33342 staining |
Bioorg Med Chem Lett 20: 180-3 (2010)
Article DOI: 10.1016/j.bmcl.2009.11.004
BindingDB Entry DOI: 10.7270/Q2G73DT7 |
More data for this
Ligand-Target Pair | |
Broad substrate specificity ATP-binding cassette transporter ABCG2
(Homo sapiens (Human)) | BDBM50206310
(5-Methoxy-9-oxo-9,10-dihydro-acridine-4-carboxylic...)Show SMILES COc1cc2CCN(CCc3ccc(NC(=O)c4cccc5c4[nH]c4c(OC)cccc4c5=O)cc3)Cc2cc1OC Show InChI InChI=1S/C34H33N3O5/c1-40-28-9-5-7-26-32(28)36-31-25(33(26)38)6-4-8-27(31)34(39)35-24-12-10-21(11-13-24)14-16-37-17-15-22-18-29(41-2)30(42-3)19-23(22)20-37/h4-13,18-19H,14-17,20H2,1-3H3,(H,35,39)(H,36,38) | PDB
NCI pathway
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| n/a | n/a | 400 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Bonn
Curated by ChEMBL
| Assay Description
Inhibition of BCRP expressed in MDCK cells by pheophorbide A assay |
Bioorg Med Chem Lett 20: 180-3 (2010)
Article DOI: 10.1016/j.bmcl.2009.11.004
BindingDB Entry DOI: 10.7270/Q2G73DT7 |
More data for this
Ligand-Target Pair | |
Broad substrate specificity ATP-binding cassette transporter ABCG2
(Homo sapiens (Human)) | BDBM50206310
(5-Methoxy-9-oxo-9,10-dihydro-acridine-4-carboxylic...)Show SMILES COc1cc2CCN(CCc3ccc(NC(=O)c4cccc5c4[nH]c4c(OC)cccc4c5=O)cc3)Cc2cc1OC Show InChI InChI=1S/C34H33N3O5/c1-40-28-9-5-7-26-32(28)36-31-25(33(26)38)6-4-8-27(31)34(39)35-24-12-10-21(11-13-24)14-16-37-17-15-22-18-29(41-2)30(42-3)19-23(22)20-37/h4-13,18-19H,14-17,20H2,1-3H3,(H,35,39)(H,36,38) | PDB
NCI pathway
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| Article
PubMed
| n/a | n/a | 430 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Bonn
Curated by ChEMBL
| Assay Description
Inhibition of BCRP expressed in MDCK cells by pheophorbide A assay |
Bioorg Med Chem Lett 20: 180-3 (2010)
Article DOI: 10.1016/j.bmcl.2009.11.004
BindingDB Entry DOI: 10.7270/Q2G73DT7 |
More data for this
Ligand-Target Pair | |
Broad substrate specificity ATP-binding cassette transporter ABCG2
(Homo sapiens (Human)) | BDBM50305082
(CHEMBL594336 | N-(4-(2-(6,7-dimethoxy-3,4-dihydroi...)Show SMILES COc1cc2CCN(CCc3ccc(NC(=O)c4ccccc4NC(=O)Nc4ccc(cc4)[N+]([O-])=O)cc3)Cc2cc1OC Show InChI InChI=1S/C33H33N5O6/c1-43-30-19-23-16-18-37(21-24(23)20-31(30)44-2)17-15-22-7-9-25(10-8-22)34-32(39)28-5-3-4-6-29(28)36-33(40)35-26-11-13-27(14-12-26)38(41)42/h3-14,19-20H,15-18,21H2,1-2H3,(H,34,39)(H2,35,36,40) | PDB
NCI pathway
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| CHEMBL
KEGG
PC cid
PC sid
UniChem
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| Article
PubMed
| n/a | n/a | 500 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Bonn
Curated by ChEMBL
| Assay Description
Inhibition of BCRP expressed in MDCK cells by pheophorbide A assay |
Bioorg Med Chem Lett 20: 180-3 (2010)
Article DOI: 10.1016/j.bmcl.2009.11.004
BindingDB Entry DOI: 10.7270/Q2G73DT7 |
More data for this
Ligand-Target Pair | |
Broad substrate specificity ATP-binding cassette transporter ABCG2
(Homo sapiens (Human)) | BDBM50305082
(CHEMBL594336 | N-(4-(2-(6,7-dimethoxy-3,4-dihydroi...)Show SMILES COc1cc2CCN(CCc3ccc(NC(=O)c4ccccc4NC(=O)Nc4ccc(cc4)[N+]([O-])=O)cc3)Cc2cc1OC Show InChI InChI=1S/C33H33N5O6/c1-43-30-19-23-16-18-37(21-24(23)20-31(30)44-2)17-15-22-7-9-25(10-8-22)34-32(39)28-5-3-4-6-29(28)36-33(40)35-26-11-13-27(14-12-26)38(41)42/h3-14,19-20H,15-18,21H2,1-2H3,(H,34,39)(H2,35,36,40) | PDB
NCI pathway
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KEGG
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| CHEMBL
KEGG
PC cid
PC sid
UniChem
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| Article
PubMed
| n/a | n/a | 540 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Bonn
Curated by ChEMBL
| Assay Description
Inhibition of BCRP expressed in MDCK cells by pheophorbide A assay |
Bioorg Med Chem Lett 20: 180-3 (2010)
Article DOI: 10.1016/j.bmcl.2009.11.004
BindingDB Entry DOI: 10.7270/Q2G73DT7 |
More data for this
Ligand-Target Pair | |
Broad substrate specificity ATP-binding cassette transporter ABCG2
(Homo sapiens (Human)) | BDBM50305081
(CHEMBL595493 | N-(4-(2-(6,7-dimethoxy-3,4-dihydroi...)Show SMILES COc1cc2CCN(CCc3ccc(NC(=O)c4ccccc4NC(=O)c4ccc(cc4)[N+]([O-])=O)cc3)Cc2cc1OC Show InChI InChI=1S/C33H32N4O6/c1-42-30-19-24-16-18-36(21-25(24)20-31(30)43-2)17-15-22-7-11-26(12-8-22)34-33(39)28-5-3-4-6-29(28)35-32(38)23-9-13-27(14-10-23)37(40)41/h3-14,19-20H,15-18,21H2,1-2H3,(H,34,39)(H,35,38) | PDB
NCI pathway
Reactome pathway
KEGG
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| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 630 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Bonn
Curated by ChEMBL
| Assay Description
Inhibition of BCRP expressed in MDCK cells by pheophorbide A assay |
Bioorg Med Chem Lett 20: 180-3 (2010)
Article DOI: 10.1016/j.bmcl.2009.11.004
BindingDB Entry DOI: 10.7270/Q2G73DT7 |
More data for this
Ligand-Target Pair | |
Broad substrate specificity ATP-binding cassette transporter ABCG2
(Homo sapiens (Human)) | BDBM50075373
(1N-{4-[2-(6,7-dimethoxy-1,2,3,4-tetrahydro-2-isoqu...)Show SMILES COc1cc2CCN(CCc3ccc(NC(=O)c4cc(OC)c(OC)cc4NC(=O)c4cnc5ccccc5c4)cc3)Cc2cc1OC Show InChI InChI=1S/C38H38N4O6/c1-45-33-18-25-14-16-42(23-28(25)19-34(33)46-2)15-13-24-9-11-29(12-10-24)40-38(44)30-20-35(47-3)36(48-4)21-32(30)41-37(43)27-17-26-7-5-6-8-31(26)39-22-27/h5-12,17-22H,13-16,23H2,1-4H3,(H,40,44)(H,41,43) | PDB
NCI pathway
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CHEMBL
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| PDB
Article
PubMed
| n/a | n/a | 680 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Bonn
Curated by ChEMBL
| Assay Description
Inhibition of BCRP expressed in MDCK cells by pheophorbide A assay |
Bioorg Med Chem Lett 20: 180-3 (2010)
Article DOI: 10.1016/j.bmcl.2009.11.004
BindingDB Entry DOI: 10.7270/Q2G73DT7 |
More data for this
Ligand-Target Pair | 
3D Structure (crystal) |
Broad substrate specificity ATP-binding cassette transporter ABCG2
(Homo sapiens (Human)) | BDBM50305081
(CHEMBL595493 | N-(4-(2-(6,7-dimethoxy-3,4-dihydroi...)Show SMILES COc1cc2CCN(CCc3ccc(NC(=O)c4ccccc4NC(=O)c4ccc(cc4)[N+]([O-])=O)cc3)Cc2cc1OC Show InChI InChI=1S/C33H32N4O6/c1-42-30-19-24-16-18-36(21-25(24)20-31(30)43-2)17-15-22-7-11-26(12-8-22)34-33(39)28-5-3-4-6-29(28)35-32(38)23-9-13-27(14-10-23)37(40)41/h3-14,19-20H,15-18,21H2,1-2H3,(H,34,39)(H,35,38) | PDB
NCI pathway
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| CHEMBL
PC cid
PC sid
UniChem
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| Article
PubMed
| n/a | n/a | 690 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Bonn
Curated by ChEMBL
| Assay Description
Inhibition of BCRP expressed in MCF7 MX cells by Hoechst 33342 staining |
Bioorg Med Chem Lett 20: 180-3 (2010)
Article DOI: 10.1016/j.bmcl.2009.11.004
BindingDB Entry DOI: 10.7270/Q2G73DT7 |
More data for this
Ligand-Target Pair | |
Broad substrate specificity ATP-binding cassette transporter ABCG2
(Homo sapiens (Human)) | BDBM50075373
(1N-{4-[2-(6,7-dimethoxy-1,2,3,4-tetrahydro-2-isoqu...)Show SMILES COc1cc2CCN(CCc3ccc(NC(=O)c4cc(OC)c(OC)cc4NC(=O)c4cnc5ccccc5c4)cc3)Cc2cc1OC Show InChI InChI=1S/C38H38N4O6/c1-45-33-18-25-14-16-42(23-28(25)19-34(33)46-2)15-13-24-9-11-29(12-10-24)40-38(44)30-20-35(47-3)36(48-4)21-32(30)41-37(43)27-17-26-7-5-6-8-31(26)39-22-27/h5-12,17-22H,13-16,23H2,1-4H3,(H,40,44)(H,41,43) | PDB
NCI pathway
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| PDB
Article
PubMed
| n/a | n/a | 850 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Bonn
Curated by ChEMBL
| Assay Description
Inhibition of BCRP expressed in MDCK cells by pheophorbide A assay |
Bioorg Med Chem Lett 20: 180-3 (2010)
Article DOI: 10.1016/j.bmcl.2009.11.004
BindingDB Entry DOI: 10.7270/Q2G73DT7 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Broad substrate specificity ATP-binding cassette transporter ABCG2
(Homo sapiens (Human)) | BDBM50305080
(CHEMBL247473 | N-(2-(4-(2-(6,7-dimethoxy-3,4-dihyd...)Show SMILES COc1ccc(cc1OC)C(=O)Nc1ccccc1C(=O)Nc1ccc(CCN2CCc3cc(OC)c(OC)cc3C2)cc1 Show InChI InChI=1S/C35H37N3O6/c1-41-30-14-11-25(20-31(30)42-2)34(39)37-29-8-6-5-7-28(29)35(40)36-27-12-9-23(10-13-27)15-17-38-18-16-24-19-32(43-3)33(44-4)21-26(24)22-38/h5-14,19-21H,15-18,22H2,1-4H3,(H,36,40)(H,37,39) | PDB
NCI pathway
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CHEMBL
PC cid
PC sid
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| Article
PubMed
| n/a | n/a | 860 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Bonn
Curated by ChEMBL
| Assay Description
Inhibition of BCRP expressed in MDCK cells by pheophorbide A assay |
Bioorg Med Chem Lett 20: 180-3 (2010)
Article DOI: 10.1016/j.bmcl.2009.11.004
BindingDB Entry DOI: 10.7270/Q2G73DT7 |
More data for this
Ligand-Target Pair | |
Broad substrate specificity ATP-binding cassette transporter ABCG2
(Homo sapiens (Human)) | BDBM50305080
(CHEMBL247473 | N-(2-(4-(2-(6,7-dimethoxy-3,4-dihyd...)Show SMILES COc1ccc(cc1OC)C(=O)Nc1ccccc1C(=O)Nc1ccc(CCN2CCc3cc(OC)c(OC)cc3C2)cc1 Show InChI InChI=1S/C35H37N3O6/c1-41-30-14-11-25(20-31(30)42-2)34(39)37-29-8-6-5-7-28(29)35(40)36-27-12-9-23(10-13-27)15-17-38-18-16-24-19-32(43-3)33(44-4)21-26(24)22-38/h5-14,19-21H,15-18,22H2,1-4H3,(H,36,40)(H,37,39) | PDB
NCI pathway
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CHEMBL
PC cid
PC sid
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| Article
PubMed
| n/a | n/a | 930 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Bonn
Curated by ChEMBL
| Assay Description
Inhibition of BCRP expressed in MDCK cells by pheophorbide A assay |
Bioorg Med Chem Lett 20: 180-3 (2010)
Article DOI: 10.1016/j.bmcl.2009.11.004
BindingDB Entry DOI: 10.7270/Q2G73DT7 |
More data for this
Ligand-Target Pair | |
Broad substrate specificity ATP-binding cassette transporter ABCG2
(Homo sapiens (Human)) | BDBM5447
(CHEMBL939 | GEFITINIB | Iressa | N-(3-Chloro-4-flu...)Show SMILES COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1 Show InChI InChI=1S/C22H24ClFN4O3/c1-29-20-13-19-16(12-21(20)31-8-2-5-28-6-9-30-10-7-28)22(26-14-25-19)27-15-3-4-18(24)17(23)11-15/h3-4,11-14H,2,5-10H2,1H3,(H,25,26,27) | PDB
NCI pathway
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| DrugBank
Article
PubMed
| n/a | n/a | 1.10E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Bonn
Curated by ChEMBL
| Assay Description
Inhibition of BCRP expressed in MCF7 MX cells by Hoechst 33342 staining |
Bioorg Med Chem Lett 20: 180-3 (2010)
Article DOI: 10.1016/j.bmcl.2009.11.004
BindingDB Entry DOI: 10.7270/Q2G73DT7 |
More data for this
Ligand-Target Pair | |
Broad substrate specificity ATP-binding cassette transporter ABCG2
(Homo sapiens (Human)) | BDBM5447
(CHEMBL939 | GEFITINIB | Iressa | N-(3-Chloro-4-flu...)Show SMILES COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1 Show InChI InChI=1S/C22H24ClFN4O3/c1-29-20-13-19-16(12-21(20)31-8-2-5-28-6-9-30-10-7-28)22(26-14-25-19)27-15-3-4-18(24)17(23)11-15/h3-4,11-14H,2,5-10H2,1H3,(H,25,26,27) | PDB
NCI pathway
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CHEMBL
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| DrugBank
Article
PubMed
| n/a | n/a | 1.26E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Bonn
Curated by ChEMBL
| Assay Description
Inhibition of BCRP expressed in MDCK cells by pheophorbide A assay |
Bioorg Med Chem Lett 20: 180-3 (2010)
Article DOI: 10.1016/j.bmcl.2009.11.004
BindingDB Entry DOI: 10.7270/Q2G73DT7 |
More data for this
Ligand-Target Pair | |
Broad substrate specificity ATP-binding cassette transporter ABCG2
(Homo sapiens (Human)) | BDBM50248987
(1-(4-(2-(6,7-dimethoxy-3,4-dihydroisoquinolin-2(1H...)Show SMILES COc1cc2CCN(CCc3ccc(NC(=O)Nc4ccc(cc4)[N+]([O-])=O)cc3)Cc2cc1OC Show InChI InChI=1S/C26H28N4O5/c1-34-24-15-19-12-14-29(17-20(19)16-25(24)35-2)13-11-18-3-5-21(6-4-18)27-26(31)28-22-7-9-23(10-8-22)30(32)33/h3-10,15-16H,11-14,17H2,1-2H3,(H2,27,28,31) | PDB
NCI pathway
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| CHEMBL
KEGG
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 2.61E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Bonn
Curated by ChEMBL
| Assay Description
Inhibition of BCRP expressed in MDCK cells by pheophorbide A assay |
Bioorg Med Chem Lett 20: 180-3 (2010)
Article DOI: 10.1016/j.bmcl.2009.11.004
BindingDB Entry DOI: 10.7270/Q2G73DT7 |
More data for this
Ligand-Target Pair | |
Broad substrate specificity ATP-binding cassette transporter ABCG2
(Homo sapiens (Human)) | BDBM13530
(4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[...)Show SMILES CN1CCN(Cc2ccc(cc2)C(=O)Nc2ccc(C)c(Nc3nccc(n3)-c3cccnc3)c2)CC1 Show InChI InChI=1S/C29H31N7O/c1-21-5-10-25(18-27(21)34-29-31-13-11-26(33-29)24-4-3-12-30-19-24)32-28(37)23-8-6-22(7-9-23)20-36-16-14-35(2)15-17-36/h3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34) | PDB
NCI pathway
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CHEMBL
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| DrugBank
PDB
Article
PubMed
| n/a | n/a | 3.38E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Bonn
Curated by ChEMBL
| Assay Description
Inhibition of BCRP expressed in MDCK cells by pheophorbide A assay |
Bioorg Med Chem Lett 20: 180-3 (2010)
Article DOI: 10.1016/j.bmcl.2009.11.004
BindingDB Entry DOI: 10.7270/Q2G73DT7 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Broad substrate specificity ATP-binding cassette transporter ABCG2
(Homo sapiens (Human)) | BDBM50248987
(1-(4-(2-(6,7-dimethoxy-3,4-dihydroisoquinolin-2(1H...)Show SMILES COc1cc2CCN(CCc3ccc(NC(=O)Nc4ccc(cc4)[N+]([O-])=O)cc3)Cc2cc1OC Show InChI InChI=1S/C26H28N4O5/c1-34-24-15-19-12-14-29(17-20(19)16-25(24)35-2)13-11-18-3-5-21(6-4-18)27-26(31)28-22-7-9-23(10-8-22)30(32)33/h3-10,15-16H,11-14,17H2,1-2H3,(H2,27,28,31) | PDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
KEGG
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 3.89E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Bonn
Curated by ChEMBL
| Assay Description
Inhibition of BCRP expressed in MDCK cells by pheophorbide A assay |
Bioorg Med Chem Lett 20: 180-3 (2010)
Article DOI: 10.1016/j.bmcl.2009.11.004
BindingDB Entry DOI: 10.7270/Q2G73DT7 |
More data for this
Ligand-Target Pair | |
Broad substrate specificity ATP-binding cassette transporter ABCG2
(Homo sapiens (Human)) | BDBM13530
(4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[...)Show SMILES CN1CCN(Cc2ccc(cc2)C(=O)Nc2ccc(C)c(Nc3nccc(n3)-c3cccnc3)c2)CC1 Show InChI InChI=1S/C29H31N7O/c1-21-5-10-25(18-27(21)34-29-31-13-11-26(33-29)24-4-3-12-30-19-24)32-28(37)23-8-6-22(7-9-23)20-36-16-14-35(2)15-17-36/h3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34) | PDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
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| Purchase
CHEMBL
DrugBank
MCE
MMDB
PC cid
PC sid
PDB
UniChem
Patents
Similars
| DrugBank
PDB
Article
PubMed
| n/a | n/a | 4.07E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Bonn
Curated by ChEMBL
| Assay Description
Inhibition of BCRP expressed in MCF7 MX cells by Hoechst 33342 staining |
Bioorg Med Chem Lett 20: 180-3 (2010)
Article DOI: 10.1016/j.bmcl.2009.11.004
BindingDB Entry DOI: 10.7270/Q2G73DT7 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Broad substrate specificity ATP-binding cassette transporter ABCG2
(Homo sapiens (Human)) | BDBM50241467
(CHEMBL555611 | N-(4-(2-(6,7-dimethoxy-3,4-dihydroi...)Show SMILES COc1cc2CCN(CCc3ccc(NC(=O)c4ccc(cc4)[N+]([O-])=O)cc3)Cc2cc1OC Show InChI InChI=1S/C26H27N3O5/c1-33-24-15-20-12-14-28(17-21(20)16-25(24)34-2)13-11-18-3-7-22(8-4-18)27-26(30)19-5-9-23(10-6-19)29(31)32/h3-10,15-16H,11-14,17H2,1-2H3,(H,27,30) | 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 | 4.38E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Bonn
Curated by ChEMBL
| Assay Description
Inhibition of BCRP expressed in MDCK cells by pheophorbide A assay |
Bioorg Med Chem Lett 20: 180-3 (2010)
Article DOI: 10.1016/j.bmcl.2009.11.004
BindingDB Entry DOI: 10.7270/Q2G73DT7 |
More data for this
Ligand-Target Pair | |
Broad substrate specificity ATP-binding cassette transporter ABCG2
(Homo sapiens (Human)) | BDBM50248967
(1-(4-(2-(3,4-dihydroisoquinolin-2(1H)-yl)ethyl)phe...)Show SMILES [O-][N+](=O)c1ccccc1NC(=O)Nc1ccc(CCN2CCc3ccccc3C2)cc1 Show InChI InChI=1S/C24H24N4O3/c29-24(26-22-7-3-4-8-23(22)28(30)31)25-21-11-9-18(10-12-21)13-15-27-16-14-19-5-1-2-6-20(19)17-27/h1-12H,13-17H2,(H2,25,26,29) | PDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 6.76E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Bonn
Curated by ChEMBL
| Assay Description
Inhibition of BCRP expressed in MDCK cells by pheophorbide A assay |
Bioorg Med Chem Lett 20: 180-3 (2010)
Article DOI: 10.1016/j.bmcl.2009.11.004
BindingDB Entry DOI: 10.7270/Q2G73DT7 |
More data for this
Ligand-Target Pair | |
Broad substrate specificity ATP-binding cassette transporter ABCG2
(Homo sapiens (Human)) | BDBM50241467
(CHEMBL555611 | N-(4-(2-(6,7-dimethoxy-3,4-dihydroi...)Show SMILES COc1cc2CCN(CCc3ccc(NC(=O)c4ccc(cc4)[N+]([O-])=O)cc3)Cc2cc1OC Show InChI InChI=1S/C26H27N3O5/c1-33-24-15-20-12-14-28(17-21(20)16-25(24)34-2)13-11-18-3-7-22(8-4-18)27-26(30)19-5-9-23(10-6-19)29(31)32/h3-10,15-16H,11-14,17H2,1-2H3,(H,27,30) | 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 | 6.92E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Bonn
Curated by ChEMBL
| Assay Description
Inhibition of BCRP expressed in MDCK cells by pheophorbide A assay |
Bioorg Med Chem Lett 20: 180-3 (2010)
Article DOI: 10.1016/j.bmcl.2009.11.004
BindingDB Entry DOI: 10.7270/Q2G73DT7 |
More data for this
Ligand-Target Pair | |
Broad substrate specificity ATP-binding cassette transporter ABCG2
(Homo sapiens (Human)) | BDBM50305079
(CHEMBL595550 | N-(2-(3-(4-(2-(6,7-dimethoxy-3,4-di...)Show SMILES COc1ccc(cc1OC)C(=O)Nc1ccccc1NC(=O)Nc1ccc(CCN2CCc3cc(OC)c(OC)cc3C2)cc1 Show InChI InChI=1S/C35H38N4O6/c1-42-30-14-11-25(20-31(30)43-2)34(40)37-28-7-5-6-8-29(28)38-35(41)36-27-12-9-23(10-13-27)15-17-39-18-16-24-19-32(44-3)33(45-4)21-26(24)22-39/h5-14,19-21H,15-18,22H2,1-4H3,(H,37,40)(H2,36,38,41) | PDB
NCI pathway
Reactome pathway
KEGG
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DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 6.98E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Bonn
Curated by ChEMBL
| Assay Description
Inhibition of BCRP expressed in MDCK cells by pheophorbide A assay |
Bioorg Med Chem Lett 20: 180-3 (2010)
Article DOI: 10.1016/j.bmcl.2009.11.004
BindingDB Entry DOI: 10.7270/Q2G73DT7 |
More data for this
Ligand-Target Pair | |
Broad substrate specificity ATP-binding cassette transporter ABCG2
(Homo sapiens (Human)) | BDBM50248967
(1-(4-(2-(3,4-dihydroisoquinolin-2(1H)-yl)ethyl)phe...)Show SMILES [O-][N+](=O)c1ccccc1NC(=O)Nc1ccc(CCN2CCc3ccccc3C2)cc1 Show InChI InChI=1S/C24H24N4O3/c29-24(26-22-7-3-4-8-23(22)28(30)31)25-21-11-9-18(10-12-21)13-15-27-16-14-19-5-1-2-6-20(19)17-27/h1-12H,13-17H2,(H2,25,26,29) | PDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 8.71E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Bonn
Curated by ChEMBL
| Assay Description
Inhibition of BCRP expressed in MDCK cells by pheophorbide A assay |
Bioorg Med Chem Lett 20: 180-3 (2010)
Article DOI: 10.1016/j.bmcl.2009.11.004
BindingDB Entry DOI: 10.7270/Q2G73DT7 |
More data for this
Ligand-Target Pair | |
Broad substrate specificity ATP-binding cassette transporter ABCG2
(Homo sapiens (Human)) | BDBM50248966
(1-(4-(2-(6,7-Dimethoxy-3,4-dihydroisoquinolin-2(1H...)Show SMILES COc1cc2CCN(CCc3ccc(NC(=O)Nc4ccccc4[N+]([O-])=O)cc3)Cc2cc1OC Show InChI InChI=1S/C26H28N4O5/c1-34-24-15-19-12-14-29(17-20(19)16-25(24)35-2)13-11-18-7-9-21(10-8-18)27-26(31)28-22-5-3-4-6-23(22)30(32)33/h3-10,15-16H,11-14,17H2,1-2H3,(H2,27,28,31) | 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 | 9.08E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Bonn
Curated by ChEMBL
| Assay Description
Inhibition of BCRP expressed in MDCK cells by pheophorbide A assay |
Bioorg Med Chem Lett 20: 180-3 (2010)
Article DOI: 10.1016/j.bmcl.2009.11.004
BindingDB Entry DOI: 10.7270/Q2G73DT7 |
More data for this
Ligand-Target Pair | |
Broad substrate specificity ATP-binding cassette transporter ABCG2
(Homo sapiens (Human)) | BDBM50305079
(CHEMBL595550 | N-(2-(3-(4-(2-(6,7-dimethoxy-3,4-di...)Show SMILES COc1ccc(cc1OC)C(=O)Nc1ccccc1NC(=O)Nc1ccc(CCN2CCc3cc(OC)c(OC)cc3C2)cc1 Show InChI InChI=1S/C35H38N4O6/c1-42-30-14-11-25(20-31(30)43-2)34(40)37-28-7-5-6-8-29(28)38-35(41)36-27-12-9-23(10-13-27)15-17-39-18-16-24-19-32(44-3)33(45-4)21-26(24)22-39/h5-14,19-21H,15-18,22H2,1-4H3,(H,37,40)(H2,36,38,41) | 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 | 1.02E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Bonn
Curated by ChEMBL
| Assay Description
Inhibition of BCRP expressed in MCF7 MX cells by Hoechst 33342 staining |
Bioorg Med Chem Lett 20: 180-3 (2010)
Article DOI: 10.1016/j.bmcl.2009.11.004
BindingDB Entry DOI: 10.7270/Q2G73DT7 |
More data for this
Ligand-Target Pair | |
Broad substrate specificity ATP-binding cassette transporter ABCG2
(Homo sapiens (Human)) | BDBM50248966
(1-(4-(2-(6,7-Dimethoxy-3,4-dihydroisoquinolin-2(1H...)Show SMILES COc1cc2CCN(CCc3ccc(NC(=O)Nc4ccccc4[N+]([O-])=O)cc3)Cc2cc1OC Show InChI InChI=1S/C26H28N4O5/c1-34-24-15-19-12-14-29(17-20(19)16-25(24)35-2)13-11-18-7-9-21(10-8-18)27-26(31)28-22-5-3-4-6-23(22)30(32)33/h3-10,15-16H,11-14,17H2,1-2H3,(H2,27,28,31) | 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 | 1.02E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Bonn
Curated by ChEMBL
| Assay Description
Inhibition of BCRP expressed in MDCK cells by pheophorbide A assay |
Bioorg Med Chem Lett 20: 180-3 (2010)
Article DOI: 10.1016/j.bmcl.2009.11.004
BindingDB Entry DOI: 10.7270/Q2G73DT7 |
More data for this
Ligand-Target Pair | |
Broad substrate specificity ATP-binding cassette transporter ABCG2
(Homo sapiens (Human)) | BDBM50241466
(2-Amino-N-{4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)e...)Show InChI InChI=1S/C24H25N3O/c25-23-8-4-3-7-22(23)24(28)26-21-11-9-18(10-12-21)13-15-27-16-14-19-5-1-2-6-20(19)17-27/h1-12H,13-17,25H2,(H,26,28) | PDB
NCI pathway
Reactome pathway
KEGG
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GoogleScholar
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| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 1.78E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Bonn
Curated by ChEMBL
| Assay Description
Inhibition of BCRP expressed in MDCK cells by pheophorbide A assay |
Bioorg Med Chem Lett 20: 180-3 (2010)
Article DOI: 10.1016/j.bmcl.2009.11.004
BindingDB Entry DOI: 10.7270/Q2G73DT7 |
More data for this
Ligand-Target Pair | |
Multidrug resistance-associated protein 1
(Homo sapiens (Human)) | BDBM50305080
(CHEMBL247473 | N-(2-(4-(2-(6,7-dimethoxy-3,4-dihyd...)Show SMILES COc1ccc(cc1OC)C(=O)Nc1ccccc1C(=O)Nc1ccc(CCN2CCc3cc(OC)c(OC)cc3C2)cc1 Show InChI InChI=1S/C35H37N3O6/c1-41-30-14-11-25(20-31(30)42-2)34(39)37-29-8-6-5-7-28(29)35(40)36-27-12-9-23(10-13-27)15-17-38-18-16-24-19-32(43-3)33(44-4)21-26(24)22-38/h5-14,19-21H,15-18,22H2,1-4H3,(H,36,40)(H,37,39) | PDB
UniProtKB/SwissProt
GoogleScholar
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| Purchase
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 |
University of Bonn
Curated by ChEMBL
| Assay Description
Inhibition of MRP1 assessed as calcein AM accumulation by fluorescence assay |
Bioorg Med Chem Lett 20: 180-3 (2010)
Article DOI: 10.1016/j.bmcl.2009.11.004
BindingDB Entry DOI: 10.7270/Q2G73DT7 |
More data for this
Ligand-Target Pair | |
Multidrug resistance-associated protein 1
(Homo sapiens (Human)) | BDBM50305081
(CHEMBL595493 | N-(4-(2-(6,7-dimethoxy-3,4-dihydroi...)Show SMILES COc1cc2CCN(CCc3ccc(NC(=O)c4ccccc4NC(=O)c4ccc(cc4)[N+]([O-])=O)cc3)Cc2cc1OC Show InChI InChI=1S/C33H32N4O6/c1-42-30-19-24-16-18-36(21-25(24)20-31(30)43-2)17-15-22-7-11-26(12-8-22)34-33(39)28-5-3-4-6-29(28)35-32(38)23-9-13-27(14-10-23)37(40)41/h3-14,19-20H,15-18,21H2,1-2H3,(H,34,39)(H,35,38) | PDB
UniProtKB/SwissProt
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 |
University of Bonn
Curated by ChEMBL
| Assay Description
Inhibition of MRP1 assessed as calcein AM accumulation by fluorescence assay |
Bioorg Med Chem Lett 20: 180-3 (2010)
Article DOI: 10.1016/j.bmcl.2009.11.004
BindingDB Entry DOI: 10.7270/Q2G73DT7 |
More data for this
Ligand-Target Pair | |
Multidrug resistance-associated protein 1
(Homo sapiens (Human)) | BDBM50305082
(CHEMBL594336 | N-(4-(2-(6,7-dimethoxy-3,4-dihydroi...)Show SMILES COc1cc2CCN(CCc3ccc(NC(=O)c4ccccc4NC(=O)Nc4ccc(cc4)[N+]([O-])=O)cc3)Cc2cc1OC Show InChI InChI=1S/C33H33N5O6/c1-43-30-19-23-16-18-37(21-24(23)20-31(30)44-2)17-15-22-7-9-25(10-8-22)34-32(39)28-5-3-4-6-29(28)36-33(40)35-26-11-13-27(14-12-26)38(41)42/h3-14,19-20H,15-18,21H2,1-2H3,(H,34,39)(H2,35,36,40) | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| CHEMBL
KEGG
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 |
University of Bonn
Curated by ChEMBL
| Assay Description
Inhibition of MRP1 assessed as calcein AM accumulation by fluorescence assay |
Bioorg Med Chem Lett 20: 180-3 (2010)
Article DOI: 10.1016/j.bmcl.2009.11.004
BindingDB Entry DOI: 10.7270/Q2G73DT7 |
More data for this
Ligand-Target Pair | |
Broad substrate specificity ATP-binding cassette transporter ABCG2
(Homo sapiens (Human)) | BDBM50241468
(2-Amino-N-{4-[2-(6,7-dimethoxy-3,4-dihydro-1Hisoqu...)Show SMILES COc1cc2CCN(CCc3ccc(NC(=O)c4ccccc4N)cc3)Cc2cc1OC Show InChI InChI=1S/C26H29N3O3/c1-31-24-15-19-12-14-29(17-20(19)16-25(24)32-2)13-11-18-7-9-21(10-8-18)28-26(30)22-5-3-4-6-23(22)27/h3-10,15-16H,11-14,17,27H2,1-2H3,(H,28,30) | PDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 2.07E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Bonn
Curated by ChEMBL
| Assay Description
Inhibition of BCRP expressed in MDCK cells by pheophorbide A assay |
Bioorg Med Chem Lett 20: 180-3 (2010)
Article DOI: 10.1016/j.bmcl.2009.11.004
BindingDB Entry DOI: 10.7270/Q2G73DT7 |
More data for this
Ligand-Target Pair | |
Broad substrate specificity ATP-binding cassette transporter ABCG2
(Homo sapiens (Human)) | BDBM50241466
(2-Amino-N-{4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)e...)Show InChI InChI=1S/C24H25N3O/c25-23-8-4-3-7-22(23)24(28)26-21-11-9-18(10-12-21)13-15-27-16-14-19-5-1-2-6-20(19)17-27/h1-12H,13-17,25H2,(H,26,28) | PDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 2.09E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Bonn
Curated by ChEMBL
| Assay Description
Inhibition of BCRP expressed in MDCK cells by pheophorbide A assay |
Bioorg Med Chem Lett 20: 180-3 (2010)
Article DOI: 10.1016/j.bmcl.2009.11.004
BindingDB Entry DOI: 10.7270/Q2G73DT7 |
More data for this
Ligand-Target Pair | |
Broad substrate specificity ATP-binding cassette transporter ABCG2
(Homo sapiens (Human)) | BDBM50241468
(2-Amino-N-{4-[2-(6,7-dimethoxy-3,4-dihydro-1Hisoqu...)Show SMILES COc1cc2CCN(CCc3ccc(NC(=O)c4ccccc4N)cc3)Cc2cc1OC Show InChI InChI=1S/C26H29N3O3/c1-31-24-15-19-12-14-29(17-20(19)16-25(24)32-2)13-11-18-7-9-21(10-8-18)28-26(30)22-5-3-4-6-23(22)27/h3-10,15-16H,11-14,17,27H2,1-2H3,(H,28,30) | PDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 3.24E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Bonn
Curated by ChEMBL
| Assay Description
Inhibition of BCRP expressed in MDCK cells by pheophorbide A assay |
Bioorg Med Chem Lett 20: 180-3 (2010)
Article DOI: 10.1016/j.bmcl.2009.11.004
BindingDB Entry DOI: 10.7270/Q2G73DT7 |
More data for this
Ligand-Target Pair | |
Broad substrate specificity ATP-binding cassette transporter ABCG2
(Homo sapiens (Human)) | BDBM50241472
(CHEMBL442464 | N-(4-(2-(6,7-dimethoxy-3,4-dihydroi...)Show SMILES COc1cc2CCN(CCc3ccc(NC(=O)c4ccccc4[N+]([O-])=O)cc3)Cc2cc1OC Show InChI InChI=1S/C26H27N3O5/c1-33-24-15-19-12-14-28(17-20(19)16-25(24)34-2)13-11-18-7-9-21(10-8-18)27-26(30)22-5-3-4-6-23(22)29(31)32/h3-10,15-16H,11-14,17H2,1-2H3,(H,27,30) | PDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 4.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Bonn
Curated by ChEMBL
| Assay Description
Inhibition of BCRP expressed in MDCK cells by pheophorbide A assay |
Bioorg Med Chem Lett 20: 180-3 (2010)
Article DOI: 10.1016/j.bmcl.2009.11.004
BindingDB Entry DOI: 10.7270/Q2G73DT7 |
More data for this
Ligand-Target Pair | |
Broad substrate specificity ATP-binding cassette transporter ABCG2
(Homo sapiens (Human)) | BDBM50241470
(CHEMBL258456 | N-(4-(2-(3,4-dihydroisoquinolin-2(1...)Show SMILES [O-][N+](=O)c1ccccc1C(=O)Nc1ccc(CCN2CCc3ccccc3C2)cc1 Show InChI InChI=1S/C24H23N3O3/c28-24(22-7-3-4-8-23(22)27(29)30)25-21-11-9-18(10-12-21)13-15-26-16-14-19-5-1-2-6-20(19)17-26/h1-12H,13-17H2,(H,25,28) | PDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 4.57E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Bonn
Curated by ChEMBL
| Assay Description
Inhibition of BCRP expressed in MDCK cells by pheophorbide A assay |
Bioorg Med Chem Lett 20: 180-3 (2010)
Article DOI: 10.1016/j.bmcl.2009.11.004
BindingDB Entry DOI: 10.7270/Q2G73DT7 |
More data for this
Ligand-Target Pair | |
Broad substrate specificity ATP-binding cassette transporter ABCG2
(Homo sapiens (Human)) | BDBM50249012
(1-(4-Aminophenyl)-3-(4-(2-(6,7-dimethoxy-3,4-dihyd...)Show SMILES COc1cc2CCN(CCc3ccc(NC(=O)Nc4ccc(N)cc4)cc3)Cc2cc1OC Show InChI InChI=1S/C26H30N4O3/c1-32-24-15-19-12-14-30(17-20(19)16-25(24)33-2)13-11-18-3-7-22(8-4-18)28-26(31)29-23-9-5-21(27)6-10-23/h3-10,15-16H,11-14,17,27H2,1-2H3,(H2,28,29,31) | 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 | 4.64E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Bonn
Curated by ChEMBL
| Assay Description
Inhibition of BCRP expressed in MDCK cells by pheophorbide A assay |
Bioorg Med Chem Lett 20: 180-3 (2010)
Article DOI: 10.1016/j.bmcl.2009.11.004
BindingDB Entry DOI: 10.7270/Q2G73DT7 |
More data for this
Ligand-Target Pair | |
Broad substrate specificity ATP-binding cassette transporter ABCG2
(Homo sapiens (Human)) | BDBM50241470
(CHEMBL258456 | N-(4-(2-(3,4-dihydroisoquinolin-2(1...)Show SMILES [O-][N+](=O)c1ccccc1C(=O)Nc1ccc(CCN2CCc3ccccc3C2)cc1 Show InChI InChI=1S/C24H23N3O3/c28-24(22-7-3-4-8-23(22)27(29)30)25-21-11-9-18(10-12-21)13-15-26-16-14-19-5-1-2-6-20(19)17-26/h1-12H,13-17H2,(H,25,28) | PDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 5.13E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Bonn
Curated by ChEMBL
| Assay Description
Inhibition of BCRP expressed in MCF7 MX cells by Hoechst 33342 staining |
Bioorg Med Chem Lett 20: 180-3 (2010)
Article DOI: 10.1016/j.bmcl.2009.11.004
BindingDB Entry DOI: 10.7270/Q2G73DT7 |
More data for this
Ligand-Target Pair | |
Broad substrate specificity ATP-binding cassette transporter ABCG2
(Homo sapiens (Human)) | BDBM50248988
(1-(2-Aminophenyl)-3-(4-(2-(6,7-dimethoxy-3,4-dihyd...)Show SMILES COc1cc2CCN(CCc3ccc(NC(=O)Nc4ccccc4N)cc3)Cc2cc1OC Show InChI InChI=1S/C26H30N4O3/c1-32-24-15-19-12-14-30(17-20(19)16-25(24)33-2)13-11-18-7-9-21(10-8-18)28-26(31)29-23-6-4-3-5-22(23)27/h3-10,15-16H,11-14,17,27H2,1-2H3,(H2,28,29,31) | 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 | 5.84E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Bonn
Curated by ChEMBL
| Assay Description
Inhibition of BCRP expressed in MDCK cells by pheophorbide A assay |
Bioorg Med Chem Lett 20: 180-3 (2010)
Article DOI: 10.1016/j.bmcl.2009.11.004
BindingDB Entry DOI: 10.7270/Q2G73DT7 |
More data for this
Ligand-Target Pair | |
Broad substrate specificity ATP-binding cassette transporter ABCG2
(Homo sapiens (Human)) | BDBM50248988
(1-(2-Aminophenyl)-3-(4-(2-(6,7-dimethoxy-3,4-dihyd...)Show SMILES COc1cc2CCN(CCc3ccc(NC(=O)Nc4ccccc4N)cc3)Cc2cc1OC Show InChI InChI=1S/C26H30N4O3/c1-32-24-15-19-12-14-30(17-20(19)16-25(24)33-2)13-11-18-7-9-21(10-8-18)28-26(31)29-23-6-4-3-5-22(23)27/h3-10,15-16H,11-14,17,27H2,1-2H3,(H2,28,29,31) | 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 | 6.61E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Bonn
Curated by ChEMBL
| Assay Description
Inhibition of BCRP expressed in MDCK cells by pheophorbide A assay |
Bioorg Med Chem Lett 20: 180-3 (2010)
Article DOI: 10.1016/j.bmcl.2009.11.004
BindingDB Entry DOI: 10.7270/Q2G73DT7 |
More data for this
Ligand-Target Pair | |
Broad substrate specificity ATP-binding cassette transporter ABCG2
(Homo sapiens (Human)) | BDBM50249012
(1-(4-Aminophenyl)-3-(4-(2-(6,7-dimethoxy-3,4-dihyd...)Show SMILES COc1cc2CCN(CCc3ccc(NC(=O)Nc4ccc(N)cc4)cc3)Cc2cc1OC Show InChI InChI=1S/C26H30N4O3/c1-32-24-15-19-12-14-30(17-20(19)16-25(24)33-2)13-11-18-3-7-22(8-4-18)28-26(31)29-23-9-5-21(27)6-10-23/h3-10,15-16H,11-14,17,27H2,1-2H3,(H2,28,29,31) | 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 | 7.41E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Bonn
Curated by ChEMBL
| Assay Description
Inhibition of BCRP expressed in MCF7 MX cells by Hoechst 33342 staining |
Bioorg Med Chem Lett 20: 180-3 (2010)
Article DOI: 10.1016/j.bmcl.2009.11.004
BindingDB Entry DOI: 10.7270/Q2G73DT7 |
More data for this
Ligand-Target Pair | |
Broad substrate specificity ATP-binding cassette transporter ABCG2
(Homo sapiens (Human)) | BDBM50248989
(1-(2-Aminophenyl)-3-(4-(2-(3,4-dihydroisoquinolin-...)Show InChI InChI=1S/C24H26N4O/c25-22-7-3-4-8-23(22)27-24(29)26-21-11-9-18(10-12-21)13-15-28-16-14-19-5-1-2-6-20(19)17-28/h1-12H,13-17,25H2,(H2,26,27,29) | PDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 7.41E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Bonn
Curated by ChEMBL
| Assay Description
Inhibition of BCRP expressed in MDCK cells by pheophorbide A assay |
Bioorg Med Chem Lett 20: 180-3 (2010)
Article DOI: 10.1016/j.bmcl.2009.11.004
BindingDB Entry DOI: 10.7270/Q2G73DT7 |
More data for this
Ligand-Target Pair | |
Broad substrate specificity ATP-binding cassette transporter ABCG2
(Homo sapiens (Human)) | BDBM50241472
(CHEMBL442464 | N-(4-(2-(6,7-dimethoxy-3,4-dihydroi...)Show SMILES COc1cc2CCN(CCc3ccc(NC(=O)c4ccccc4[N+]([O-])=O)cc3)Cc2cc1OC Show InChI InChI=1S/C26H27N3O5/c1-33-24-15-19-12-14-28(17-20(19)16-25(24)34-2)13-11-18-7-9-21(10-8-18)27-26(30)22-5-3-4-6-23(22)29(31)32/h3-10,15-16H,11-14,17H2,1-2H3,(H,27,30) | PDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 7.76E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Bonn
Curated by ChEMBL
| Assay Description
Inhibition of BCRP expressed in MDCK cells by pheophorbide A assay |
Bioorg Med Chem Lett 20: 180-3 (2010)
Article DOI: 10.1016/j.bmcl.2009.11.004
BindingDB Entry DOI: 10.7270/Q2G73DT7 |
More data for this
Ligand-Target Pair | |
Broad substrate specificity ATP-binding cassette transporter ABCG2
(Homo sapiens (Human)) | BDBM50423645
(Albamycin | Cathomycin | NOVOBIOCIN)Show SMILES [#6]-[#8]-[#6@@H]1-[#6@@H](-[#8]-[#6](-[#7])=O)-[#6@H](-[#8])-[#6@@H](-[#8]-c2ccc3c(-[#8])c(-[#7]-[#6](=O)-c4ccc(-[#8])c(-[#6]\[#6]=[#6](\[#6])-[#6])c4)c(=O)oc3c2-[#6])-[#8]C1([#6])[#6] Show InChI InChI=1S/C31H36N2O11/c1-14(2)7-8-16-13-17(9-11-19(16)34)27(37)33-21-22(35)18-10-12-20(15(3)24(18)42-28(21)38)41-29-23(36)25(43-30(32)39)26(40-6)31(4,5)44-29/h7,9-13,23,25-26,29,34-36H,8H2,1-6H3,(H2,32,39)(H,33,37)/t23-,25-,26+,29-/m0/s1 | PDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 8.51E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Bonn
Curated by ChEMBL
| Assay Description
Inhibition of BCRP expressed in MDCK cells by pheophorbide A assay |
Bioorg Med Chem Lett 20: 180-3 (2010)
Article DOI: 10.1016/j.bmcl.2009.11.004
BindingDB Entry DOI: 10.7270/Q2G73DT7 |
More data for this
Ligand-Target Pair | |
Broad substrate specificity ATP-binding cassette transporter ABCG2
(Homo sapiens (Human)) | BDBM50241464
(4-amino-N-(4-(2-(6,7-dimethoxy-3,4-dihydroisoquino...)Show SMILES COc1cc2CCN(CCc3ccc(NC(=O)c4ccc(N)cc4)cc3)Cc2cc1OC Show InChI InChI=1S/C26H29N3O3/c1-31-24-15-20-12-14-29(17-21(20)16-25(24)32-2)13-11-18-3-9-23(10-4-18)28-26(30)19-5-7-22(27)8-6-19/h3-10,15-16H,11-14,17,27H2,1-2H3,(H,28,30) | 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 | 9.82E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Bonn
Curated by ChEMBL
| Assay Description
Inhibition of BCRP expressed in MDCK cells by pheophorbide A assay |
Bioorg Med Chem Lett 20: 180-3 (2010)
Article DOI: 10.1016/j.bmcl.2009.11.004
BindingDB Entry DOI: 10.7270/Q2G73DT7 |
More data for this
Ligand-Target Pair | |
Broad substrate specificity ATP-binding cassette transporter ABCG2
(Homo sapiens (Human)) | BDBM50248989
(1-(2-Aminophenyl)-3-(4-(2-(3,4-dihydroisoquinolin-...)Show InChI InChI=1S/C24H26N4O/c25-22-7-3-4-8-23(22)27-24(29)26-21-11-9-18(10-12-21)13-15-28-16-14-19-5-1-2-6-20(19)17-28/h1-12H,13-17,25H2,(H2,26,27,29) | PDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 1.02E+5 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Bonn
Curated by ChEMBL
| Assay Description
Inhibition of BCRP expressed in MDCK cells by pheophorbide A assay |
Bioorg Med Chem Lett 20: 180-3 (2010)
Article DOI: 10.1016/j.bmcl.2009.11.004
BindingDB Entry DOI: 10.7270/Q2G73DT7 |
More data for this
Ligand-Target Pair | |
Broad substrate specificity ATP-binding cassette transporter ABCG2
(Homo sapiens (Human)) | BDBM50423645
(Albamycin | Cathomycin | NOVOBIOCIN)Show SMILES [#6]-[#8]-[#6@@H]1-[#6@@H](-[#8]-[#6](-[#7])=O)-[#6@H](-[#8])-[#6@@H](-[#8]-c2ccc3c(-[#8])c(-[#7]-[#6](=O)-c4ccc(-[#8])c(-[#6]\[#6]=[#6](\[#6])-[#6])c4)c(=O)oc3c2-[#6])-[#8]C1([#6])[#6] Show InChI InChI=1S/C31H36N2O11/c1-14(2)7-8-16-13-17(9-11-19(16)34)27(37)33-21-22(35)18-10-12-20(15(3)24(18)42-28(21)38)41-29-23(36)25(43-30(32)39)26(40-6)31(4,5)44-29/h7,9-13,23,25-26,29,34-36H,8H2,1-6H3,(H2,32,39)(H,33,37)/t23-,25-,26+,29-/m0/s1 | PDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 1.04E+5 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Bonn
Curated by ChEMBL
| Assay Description
Inhibition of BCRP expressed in MDCK cells by pheophorbide A assay |
Bioorg Med Chem Lett 20: 180-3 (2010)
Article DOI: 10.1016/j.bmcl.2009.11.004
BindingDB Entry DOI: 10.7270/Q2G73DT7 |
More data for this
Ligand-Target Pair | |
Broad substrate specificity ATP-binding cassette transporter ABCG2
(Homo sapiens (Human)) | BDBM50241464
(4-amino-N-(4-(2-(6,7-dimethoxy-3,4-dihydroisoquino...)Show SMILES COc1cc2CCN(CCc3ccc(NC(=O)c4ccc(N)cc4)cc3)Cc2cc1OC Show InChI InChI=1S/C26H29N3O3/c1-31-24-15-20-12-14-29(17-21(20)16-25(24)32-2)13-11-18-3-9-23(10-4-18)28-26(30)19-5-7-22(27)8-6-19/h3-10,15-16H,11-14,17,27H2,1-2H3,(H,28,30) | 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 | 2.19E+5 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Bonn
Curated by ChEMBL
| Assay Description
Inhibition of BCRP expressed in MDCK cells by pheophorbide A assay |
Bioorg Med Chem Lett 20: 180-3 (2010)
Article DOI: 10.1016/j.bmcl.2009.11.004
BindingDB Entry DOI: 10.7270/Q2G73DT7 |
More data for this
Ligand-Target Pair | |
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