Compile Data Set for Download or QSAR

Found 512 hits with Last Name = 'chan' and Initial = 'kf'   

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
Multidrug resistance-associated protein 1 (Homo sapiens (Human))	BDBM50295478 (1,16-Bis[40-((6-methyl)-4H-chromen-4-on-2-yl)pheny...) Show SMILES Cc1ccc2oc(cc(=O)c2c1)-c1ccc(OCCOCCOCCOCCOCCOc2ccc(cc2)-c2cc(=O)c3cc(C)ccc3o2)cc1 Show InChI InChI=1S/C42H42O10/c1-29-3-13-39-35(25-29)37(43)27-41(51-39)31-5-9-33(10-6-31)49-23-21-47-19-17-45-15-16-46-18-20-48-22-24-50-34-11-7-32(8-12-34)42-28-38(44)36-26-30(2)4-14-40(36)52-42/h3-14,25-28H,15-24H2,1-2H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	190	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The Hong Kong Polytechnic University Curated by ChEMBL					Assay Description Inhibition of MRP1 in human 2008/MRP1 cells by dixon plot analysis				J Med Chem 52: 5311-22 (2009) Article DOI: 10.1021/jm900194w BindingDB Entry DOI: 10.7270/Q25B02H5
					More data for this Ligand-Target Pair
Multidrug resistance-associated protein 1 (Homo sapiens (Human))	BDBM50295478 (1,16-Bis[40-((6-methyl)-4H-chromen-4-on-2-yl)pheny...) Show SMILES Cc1ccc2oc(cc(=O)c2c1)-c1ccc(OCCOCCOCCOCCOCCOc2ccc(cc2)-c2cc(=O)c3cc(C)ccc3o2)cc1 Show InChI InChI=1S/C42H42O10/c1-29-3-13-39-35(25-29)37(43)27-41(51-39)31-5-9-33(10-6-31)49-23-21-47-19-17-45-15-16-46-18-20-48-22-24-50-34-11-7-32(8-12-34)42-28-38(44)36-26-30(2)4-14-40(36)52-42/h3-14,25-28H,15-24H2,1-2H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	200	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The Hong Kong Polytechnic University Curated by ChEMBL					Assay Description Inhibition of MRP1 in human 2008/MRP1 cells by Lineweaver-Burke plot analysis				J Med Chem 52: 5311-22 (2009) Article DOI: 10.1021/jm900194w BindingDB Entry DOI: 10.7270/Q25B02H5
					More data for this Ligand-Target Pair
ATP-dependent translocase ABCB1 (Homo sapiens (Human))	BDBM50486029 (CHEMBL2172398) Show SMILES O=c1cc(oc2ccccc12)-c1ccc(OCCOCCN(CCOCCOc2ccc(cc2)-c2cc(=O)c3ccccc3o2)Cc2ccccc2)cc1 Show InChI InChI=1S/C45H41NO8/c47-40-30-44(53-42-12-6-4-10-38(40)42)34-14-18-36(19-15-34)51-28-26-49-24-22-46(32-33-8-2-1-3-9-33)23-25-50-27-29-52-37-20-16-35(17-21-37)45-31-41(48)39-11-5-7-13-43(39)54-45/h1-21,30-31H,22-29,32H2	PDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	280	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The Hong Kong Polytechnic University Curated by ChEMBL					Assay Description Competitive inhibition of P-gp overexpressed in human MDA435/LCC6MDR cells assessed as accumulation of doxorubicin by Dixon plot analysis				J Med Chem 55: 1999-2014 (2012) Article DOI: 10.1021/jm201121b BindingDB Entry DOI: 10.7270/Q2JW8HRN
					More data for this Ligand-Target Pair
ATP-dependent translocase ABCB1 (Homo sapiens (Human))	BDBM50486029 (CHEMBL2172398) Show SMILES O=c1cc(oc2ccccc12)-c1ccc(OCCOCCN(CCOCCOc2ccc(cc2)-c2cc(=O)c3ccccc3o2)Cc2ccccc2)cc1 Show InChI InChI=1S/C45H41NO8/c47-40-30-44(53-42-12-6-4-10-38(40)42)34-14-18-36(19-15-34)51-28-26-49-24-22-46(32-33-8-2-1-3-9-33)23-25-50-27-29-52-37-20-16-35(17-21-37)45-31-41(48)39-11-5-7-13-43(39)54-45/h1-21,30-31H,22-29,32H2	PDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	340	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The Hong Kong Polytechnic University Curated by ChEMBL					Assay Description Competitive inhibition of P-gp overexpressed in human MDA435/LCC6MDR cells assessed as accumulation of doxorubicin by Lineweaver-Burk plot analysis				J Med Chem 55: 1999-2014 (2012) Article DOI: 10.1021/jm201121b BindingDB Entry DOI: 10.7270/Q2JW8HRN
					More data for this Ligand-Target Pair
ATP-dependent translocase ABCB1 (Homo sapiens (Human))	BDBM81939 (CAS_52-53-9 | NSC_62969 | VERAPAMIL) Show SMILES COc1ccc(CCN(C)CCCC(C#N)(C(C)C)c2ccc(OC)c(OC)c2)cc1OC Show InChI InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3	PDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase DrugBank MCE KEGG PC cid PC sid PDB UniChem Similars	Article PubMed	1.75E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The Hong Kong Polytechnic University Curated by ChEMBL					Assay Description Competitive inhibition of P-gp overexpressed in human MDA435/LCC6MDR cells assessed as accumulation of doxorubicin by Lineweaver-Burk plot analysis				J Med Chem 55: 1999-2014 (2012) Article DOI: 10.1021/jm201121b BindingDB Entry DOI: 10.7270/Q2JW8HRN
					More data for this Ligand-Target Pair
ATP-dependent translocase ABCB1 (Homo sapiens (Human))	BDBM81939 (CAS_52-53-9 | NSC_62969 | VERAPAMIL) Show SMILES COc1ccc(CCN(C)CCCC(C#N)(C(C)C)c2ccc(OC)c(OC)c2)cc1OC Show InChI InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3	PDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase DrugBank MCE KEGG PC cid PC sid PDB UniChem Similars	Article PubMed	1.75E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The Hong Kong Polytechnic University Curated by ChEMBL					Assay Description Competitive inhibition of P-gp overexpressed in human MDA435/LCC6MDR cells assessed as accumulation of doxorubicin by Dixon plot analysis				J Med Chem 55: 1999-2014 (2012) Article DOI: 10.1021/jm201121b BindingDB Entry DOI: 10.7270/Q2JW8HRN
					More data for this Ligand-Target Pair
Multidrug resistance-associated protein 1 (Homo sapiens (Human))	BDBM23419 ((2S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro...) Show SMILES Oc1ccc(cc1)[C@@H]1CC(=O)c2c(O)cc(O)cc2O1 |r| Show InChI InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	2.40E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The Hong Kong Polytechnic University Curated by ChEMBL					Assay Description Inhibition of MRP1 transfected in human HeLa cells assessed as inhibition of [3H]LTC4 transport by rapid filtration assay				J Med Chem 52: 5311-22 (2009) Article DOI: 10.1021/jm900194w BindingDB Entry DOI: 10.7270/Q25B02H5
					More data for this Ligand-Target Pair
Multidrug resistance-associated protein 1 (Homo sapiens (Human))	BDBM7462 (3,5,7-trihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-...) Show SMILES Oc1ccc(cc1)-c1oc2cc(O)cc(O)c2c(=O)c1O Show InChI InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	2.40E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The Hong Kong Polytechnic University Curated by ChEMBL					Assay Description Inhibition of MRP1 transfected in human HeLa cells assessed as inhibition of [3H]LTC4 transport by rapid filtration assay				J Med Chem 52: 5311-22 (2009) Article DOI: 10.1021/jm900194w BindingDB Entry DOI: 10.7270/Q25B02H5
					More data for this Ligand-Target Pair
Multidrug resistance-associated protein 1 (Homo sapiens (Human))	BDBM7458 (5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one...) Show SMILES Oc1ccc(cc1)-c1cc(=O)c2c(O)cc(O)cc2o1 Show InChI InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-7,16-18H	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	2.40E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The Hong Kong Polytechnic University Curated by ChEMBL					Assay Description Inhibition of MRP1 transfected in human HeLa cells assessed as inhibition of [3H]LTC4 transport by rapid filtration assay				J Med Chem 52: 5311-22 (2009) Article DOI: 10.1021/jm900194w BindingDB Entry DOI: 10.7270/Q25B02H5
					More data for this Ligand-Target Pair
Multidrug resistance-associated protein 1 (Homo sapiens (Human))	BDBM7460 (2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4H-chrome...) Show SMILES Oc1cc(O)c2c(c1)oc(-c1ccc(O)c(O)c1)c(O)c2=O Show InChI InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	2.40E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The Hong Kong Polytechnic University Curated by ChEMBL					Assay Description Inhibition of MRP1 transfected in human HeLa cells assessed as inhibition of [3H]LTC4 transport by rapid filtration assay				J Med Chem 52: 5311-22 (2009) Article DOI: 10.1021/jm900194w BindingDB Entry DOI: 10.7270/Q25B02H5
					More data for this Ligand-Target Pair
Multidrug resistance-associated protein 1 (Homo sapiens (Human))	BDBM15236 (3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-4H-chr...) Show SMILES Oc1cc(O)c2c(c1)oc(-c1cc(O)c(O)c(O)c1)c(O)c2=O Show InChI InChI=1S/C15H10O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,16-20,22H	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	2.40E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The Hong Kong Polytechnic University Curated by ChEMBL					Assay Description Inhibition of MRP1 transfected in human HeLa cells assessed as inhibition of [3H]LTC4 transport by rapid filtration assay				J Med Chem 52: 5311-22 (2009) Article DOI: 10.1021/jm900194w BindingDB Entry DOI: 10.7270/Q25B02H5
					More data for this Ligand-Target Pair
Multidrug resistance-associated protein 1 (Homo sapiens (Human))	BDBM50033767 (3,3',4',5',7-pentahydroxy flavone | 3,7,3',4',5'-P...) Show SMILES Oc1ccc2c(c1)oc(-c1cc(O)c(O)c(O)c1)c(O)c2=O Show InChI InChI=1S/C15H10O7/c16-7-1-2-8-11(5-7)22-15(14(21)12(8)19)6-3-9(17)13(20)10(18)4-6/h1-5,16-18,20-21H	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid PDB UniChem Patents Similars	Article PubMed	5.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The Hong Kong Polytechnic University Curated by ChEMBL					Assay Description Inhibition of MRP1 transfected in MDCK2 cells assessed as inhibition of calcein transport				J Med Chem 52: 5311-22 (2009) Article DOI: 10.1021/jm900194w BindingDB Entry DOI: 10.7270/Q25B02H5
					More data for this Ligand-Target Pair
Multidrug resistance-associated protein 1 (Homo sapiens (Human))	BDBM81939 (CAS_52-53-9 | NSC_62969 | VERAPAMIL) Show SMILES COc1ccc(CCN(C)CCCC(C#N)(C(C)C)c2ccc(OC)c(OC)c2)cc1OC Show InChI InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase DrugBank MCE KEGG PC cid PC sid PDB UniChem Similars	Article PubMed	1.32E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The Hong Kong Polytechnic University Curated by ChEMBL					Assay Description Inhibition of MRP1 in human 2008/MRP1 cells by Lineweaver-Burke plot analysis				J Med Chem 52: 5311-22 (2009) Article DOI: 10.1021/jm900194w BindingDB Entry DOI: 10.7270/Q25B02H5
					More data for this Ligand-Target Pair
Multidrug resistance-associated protein 1 (Homo sapiens (Human))	BDBM81939 (CAS_52-53-9 | NSC_62969 | VERAPAMIL) Show SMILES COc1ccc(CCN(C)CCCC(C#N)(C(C)C)c2ccc(OC)c(OC)c2)cc1OC Show InChI InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase DrugBank MCE KEGG PC cid PC sid PDB UniChem Similars	Article PubMed	1.34E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The Hong Kong Polytechnic University Curated by ChEMBL					Assay Description Inhibition of MRP1 in human 2008/MRP1 cells by dixon plot analysis				J Med Chem 52: 5311-22 (2009) Article DOI: 10.1021/jm900194w BindingDB Entry DOI: 10.7270/Q25B02H5
					More data for this Ligand-Target Pair
Metallo-beta-lactamase type 2 (Klebsiella pneumoniae)	BDBM50548231 (CHEMBL4753599) Show SMILES [#6]C([#6])([#6])[#8]-[#6](=O)-[#7]-[#6]-[#6]-n1[se;v2]c2ccccc2c1=O Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	1.70E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of wild type N-terminal His6-tagged Klebsiella pneumoniae NDM-1 expressed in Escherichia coli BL21 assessed as inhibition constant using n...				Citation and Details Article DOI: 10.1016/j.ejmech.2018.06.007 BindingDB Entry DOI: 10.7270/Q2SB49CC
					More data for this Ligand-Target Pair
Multidrug resistance-associated protein 1 (Homo sapiens (Human))	BDBM50001285 ((E)-3-((3-(2-(7-chloroquinolin-2-yl)vinyl)phenyl)(...) Show SMILES CN(C)C(=O)CCSC(SCCC(O)=O)c1cccc(\C=C\c2ccc3ccc(Cl)cc3n2)c1 Show InChI InChI=1S/C26H27ClN2O3S2/c1-29(2)24(30)12-14-33-26(34-15-13-25(31)32)20-5-3-4-18(16-20)6-10-22-11-8-19-7-9-21(27)17-23(19)28-22/h3-11,16-17,26H,12-15H2,1-2H3,(H,31,32)/b10-6+	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid UniChem Patents Similars	Article PubMed	1.35E+5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The Hong Kong Polytechnic University Curated by ChEMBL					Assay Description Inhibition of MRP1 in human 2008/MRP1 cells by Lineweaver-Burke plot analysis				J Med Chem 52: 5311-22 (2009) Article DOI: 10.1021/jm900194w BindingDB Entry DOI: 10.7270/Q25B02H5
					More data for this Ligand-Target Pair
Multidrug resistance-associated protein 1 (Homo sapiens (Human))	BDBM50001285 ((E)-3-((3-(2-(7-chloroquinolin-2-yl)vinyl)phenyl)(...) Show SMILES CN(C)C(=O)CCSC(SCCC(O)=O)c1cccc(\C=C\c2ccc3ccc(Cl)cc3n2)c1 Show InChI InChI=1S/C26H27ClN2O3S2/c1-29(2)24(30)12-14-33-26(34-15-13-25(31)32)20-5-3-4-18(16-20)6-10-22-11-8-19-7-9-21(27)17-23(19)28-22/h3-11,16-17,26H,12-15H2,1-2H3,(H,31,32)/b10-6+	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid UniChem Patents Similars	Article PubMed	1.40E+5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The Hong Kong Polytechnic University Curated by ChEMBL					Assay Description Inhibition of MRP1 in human 2008/MRP1 cells by dixon plot analysis				J Med Chem 52: 5311-22 (2009) Article DOI: 10.1021/jm900194w BindingDB Entry DOI: 10.7270/Q25B02H5
					More data for this Ligand-Target Pair
Broad substrate specificity ATP-binding cassette transporter ABCG2 (Homo sapiens (Human))	BDBM50505459 (CHEMBL4589907) Show SMILES COC(=O)c1cccc(COc2c(oc3ccccc3c2=O)-c2ccc(OCCOCCn3cc(CN(Cc4cn(CCOCCOc5ccc(cc5)-c5oc6ccccc6c(=O)c5OCc5cccc(c5)C(=O)OC)nn4)Cc4ccccc4)nn3)cc2)c1 Show InChI InChI=1S/C69H63N7O14/c1-81-68(79)52-16-10-14-48(38-52)45-87-66-62(77)58-18-6-8-20-60(58)89-64(66)50-22-26-56(27-23-50)85-36-34-83-32-30-75-43-54(70-72-75)41-74(40-47-12-4-3-5-13-47)42-55-44-76(73-71-55)31-33-84-35-37-86-57-28-24-51(25-29-57)65-67(63(78)59-19-7-9-21-61(59)90-65)88-46-49-15-11-17-53(39-49)69(80)82-2/h3-29,38-39,43-44H,30-37,40-42,45-46H2,1-2H3	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	15	n/a	n/a	n/a	n/a	n/a	n/a
Hong Kong Polytechnic University Curated by ChEMBL					Assay Description Inhibition of BCRP (unknown origin) transfected in human HEK293/R2 cells assessed as potentiation of topotecan-induced cytotoxicity measured as topot...				J Med Chem 62: 8578-8608 (2019) Article DOI: 10.1021/acs.jmedchem.9b00963 BindingDB Entry DOI: 10.7270/Q28S4T5Q
					More data for this Ligand-Target Pair
Broad substrate specificity ATP-binding cassette transporter ABCG2 (Homo sapiens (Human))	BDBM50505456 (CHEMBL4440681) Show SMILES COC(=O)c1cccc(COc2c(oc3ccccc3c2=O)-c2ccc(OCCOCCn3cc(CCCc4cn(CCOCCOc5ccc(cc5)-c5oc6ccccc6c(=O)c5OCc5cccc(c5)C(=O)OC)nn4)nn3)cc2)c1 Show InChI InChI=1S/C63H58N6O14/c1-74-62(72)46-12-7-10-42(36-46)40-80-60-56(70)52-16-3-5-18-54(52)82-58(60)44-20-24-50(25-21-44)78-34-32-76-30-28-68-38-48(64-66-68)14-9-15-49-39-69(67-65-49)29-31-77-33-35-79-51-26-22-45(23-27-51)59-61(57(71)53-17-4-6-19-55(53)83-59)81-41-43-11-8-13-47(37-43)63(73)75-2/h3-8,10-13,16-27,36-39H,9,14-15,28-35,40-41H2,1-2H3	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	19	n/a	n/a	n/a	n/a	n/a	n/a
Hong Kong Polytechnic University Curated by ChEMBL					Assay Description Inhibition of BCRP (unknown origin) transfected in human HEK293/R2 cells assessed as potentiation of topotecan-induced cytotoxicity measured as topot...				J Med Chem 62: 8578-8608 (2019) Article DOI: 10.1021/acs.jmedchem.9b00963 BindingDB Entry DOI: 10.7270/Q28S4T5Q
					More data for this Ligand-Target Pair
Broad substrate specificity ATP-binding cassette transporter ABCG2 (Homo sapiens (Human))	BDBM50505460 (CHEMBL4474920) Show SMILES COC(=O)c1cccc(COc2c(oc3ccccc3c2=O)-c2ccc(OCCOCCn3cc(COCc4cn(CCOCCOc5ccc(cc5)-c5oc6ccccc6c(=O)c5OCc5cccc(c5)C(=O)OC)nn4)nn3)cc2)c1 Show InChI InChI=1S/C62H56N6O15/c1-73-61(71)45-11-7-9-41(33-45)37-80-59-55(69)51-13-3-5-15-53(51)82-57(59)43-17-21-49(22-18-43)78-31-29-75-27-25-67-35-47(63-65-67)39-77-40-48-36-68(66-64-48)26-28-76-30-32-79-50-23-19-44(20-24-50)58-60(56(70)52-14-4-6-16-54(52)83-58)81-38-42-10-8-12-46(34-42)62(72)74-2/h3-24,33-36H,25-32,37-40H2,1-2H3	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	20	n/a	n/a	n/a	n/a	n/a	n/a
Hong Kong Polytechnic University Curated by ChEMBL					Assay Description Inhibition of BCRP (unknown origin) transfected in human HEK293/R2 cells assessed as potentiation of topotecan-induced cytotoxicity measured as topot...				J Med Chem 62: 8578-8608 (2019) Article DOI: 10.1021/acs.jmedchem.9b00963 BindingDB Entry DOI: 10.7270/Q28S4T5Q
					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 Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	24	n/a	n/a	n/a	n/a	n/a	n/a
Hong Kong Polytechnic University Curated by ChEMBL					Assay Description Inhibition of BCRP (unknown origin) transfected in human HEK293/R2 cells assessed as potentiation of topotecan-induced cytotoxicity measured as topot...				J Med Chem 62: 8578-8608 (2019) Article DOI: 10.1021/acs.jmedchem.9b00963 BindingDB Entry DOI: 10.7270/Q28S4T5Q
					More data for this Ligand-Target Pair
Broad substrate specificity ATP-binding cassette transporter ABCG2 (Homo sapiens (Human))	BDBM50505458 (CHEMBL4453052) Show SMILES COC(=O)c1cccc(COc2c(oc3ccccc3c2=O)-c2ccc(OCCOCCn3cc(nn3)-c3cccc(c3)-c3cn(CCOCCOc4ccc(cc4)-c4oc5ccccc5c(=O)c4OCc4cccc(c4)C(=O)OC)nn3)cc2)c1 Show InChI InChI=1S/C66H56N6O14/c1-77-65(75)49-14-7-10-43(36-49)41-83-63-59(73)53-16-3-5-18-57(53)85-61(63)45-20-24-51(25-21-45)81-34-32-79-30-28-71-39-55(67-69-71)47-12-9-13-48(38-47)56-40-72(70-68-56)29-31-80-33-35-82-52-26-22-46(23-27-52)62-64(60(74)54-17-4-6-19-58(54)86-62)84-42-44-11-8-15-50(37-44)66(76)78-2/h3-27,36-40H,28-35,41-42H2,1-2H3	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	25	n/a	n/a	n/a	n/a	n/a	n/a
Hong Kong Polytechnic University Curated by ChEMBL					Assay Description Inhibition of BCRP (unknown origin) transfected in human HEK293/R2 cells assessed as potentiation of topotecan-induced cytotoxicity measured as topot...				J Med Chem 62: 8578-8608 (2019) Article DOI: 10.1021/acs.jmedchem.9b00963 BindingDB Entry DOI: 10.7270/Q28S4T5Q
					More data for this Ligand-Target Pair
Multidrug resistance-associated protein 1 (Homo sapiens (Human))	BDBM67690 (1,4-bis[2-(2-hydroxyethylamino)ethylamino]-5,8-bis...) Show SMILES OCCNCCNc1ccc(NCCNCCO)c2C(=O)c3c(O)ccc(O)c3C(=O)c12 Show InChI InChI=1S/C22H28N4O6/c27-11-9-23-5-7-25-13-1-2-14(26-8-6-24-10-12-28)18-17(13)21(31)19-15(29)3-4-16(30)20(19)22(18)32/h1-4,23-30H,5-12H2	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase DrugBank MCE KEGG PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	28	n/a	n/a	n/a	n/a	n/a	n/a
Hong Kong Polytechnic University Curated by ChEMBL					Assay Description Inhibition of MRP1 in human 2008/MRP1 cells assessed as reduction in cell viability after 5 days by MTS/PMS assay				J Med Chem 62: 8578-8608 (2019) Article DOI: 10.1021/acs.jmedchem.9b00963 BindingDB Entry DOI: 10.7270/Q28S4T5Q
					More data for this Ligand-Target Pair
Broad substrate specificity ATP-binding cassette transporter ABCG2 (Homo sapiens (Human))	BDBM67690 (1,4-bis[2-(2-hydroxyethylamino)ethylamino]-5,8-bis...) Show SMILES OCCNCCNc1ccc(NCCNCCO)c2C(=O)c3c(O)ccc(O)c3C(=O)c12 Show InChI InChI=1S/C22H28N4O6/c27-11-9-23-5-7-25-13-1-2-14(26-8-6-24-10-12-28)18-17(13)21(31)19-15(29)3-4-16(30)20(19)22(18)32/h1-4,23-30H,5-12H2	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase DrugBank MCE KEGG PC cid PC sid PDB UniChem Similars	DrugBank PDB Article PubMed	n/a	n/a	904	n/a	n/a	n/a	n/a	n/a	n/a
Hong Kong Polytechnic University Curated by ChEMBL					Assay Description Inhibition of BCRP in human HEK293/R2 cells assessed as reduction in cell viability after 5 days by MTS/PMS assay				J Med Chem 62: 8578-8608 (2019) Article DOI: 10.1021/acs.jmedchem.9b00963 BindingDB Entry DOI: 10.7270/Q28S4T5Q
					More data for this Ligand-Target Pair				3D Structure (crystal)
ATP-dependent translocase ABCB1 (Homo sapiens (Human))	BDBM67690 (1,4-bis[2-(2-hydroxyethylamino)ethylamino]-5,8-bis...) Show SMILES OCCNCCNc1ccc(NCCNCCO)c2C(=O)c3c(O)ccc(O)c3C(=O)c12 Show InChI InChI=1S/C22H28N4O6/c27-11-9-23-5-7-25-13-1-2-14(26-8-6-24-10-12-28)18-17(13)21(31)19-15(29)3-4-16(30)20(19)22(18)32/h1-4,23-30H,5-12H2	PDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase DrugBank MCE KEGG PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	1.50E+3	n/a	n/a	n/a	n/a	n/a	n/a
Hong Kong Polytechnic University Curated by ChEMBL					Assay Description Inhibition of MDR in human LCC6MDR cells assessed as reduction in cell viability after 5 days by MTS/PMS assay				J Med Chem 62: 8578-8608 (2019) Article DOI: 10.1021/acs.jmedchem.9b00963 BindingDB Entry DOI: 10.7270/Q28S4T5Q
					More data for this Ligand-Target Pair
Multidrug resistance-associated protein 1 (Homo sapiens (Human))	BDBM23414 (5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-4H-chr...) Show SMILES COc1ccc(cc1O)-c1cc(=O)c2c(O)cc(O)cc2o1 Show InChI InChI=1S/C16H12O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-7,17-19H,1H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase MCE KEGG PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	3.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
The Hong Kong Polytechnic University Curated by ChEMBL					Assay Description Inhibition of MRP1				J Med Chem 52: 5311-22 (2009) Article DOI: 10.1021/jm900194w BindingDB Entry DOI: 10.7270/Q25B02H5
					More data for this Ligand-Target Pair
Multidrug resistance-associated protein 1 (Homo sapiens (Human))	BDBM50241084 (3'-Methoxyapigenin | 4',5,7-trihydroxy-3'-methoxyf...) Show SMILES COc1cc(ccc1O)-c1cc(=O)c2c(O)cc(O)cc2o1 Show InChI InChI=1S/C16H12O6/c1-21-14-4-8(2-3-10(14)18)13-7-12(20)16-11(19)5-9(17)6-15(16)22-13/h2-7,17-19H,1H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	3.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
The Hong Kong Polytechnic University Curated by ChEMBL					Assay Description Inhibition of MRP1				J Med Chem 52: 5311-22 (2009) Article DOI: 10.1021/jm900194w BindingDB Entry DOI: 10.7270/Q25B02H5
					More data for this Ligand-Target Pair
Metallo-beta-lactamase type 2 (Klebsiella pneumoniae)	BDBM50548232 (CHEMBL4758313) Show SMILES CC(=O)[C@@H](N)CN[C@@H](CN[C@@H](CC(O)=O)C(O)=O)C(O)=O |r| Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	4.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of Klebsiella pneumoniae NDM-1				Citation and Details Article DOI: 10.1016/j.ejmech.2018.06.007 BindingDB Entry DOI: 10.7270/Q2SB49CC
					More data for this Ligand-Target Pair
Metallo-beta-lactamase type 2 (Klebsiella pneumoniae)	BDBM50548231 (CHEMBL4753599) Show SMILES [#6]C([#6])([#6])[#8]-[#6](=O)-[#7]-[#6]-[#6]-n1[se;v2]c2ccccc2c1=O Show InChI	PDB UniProtKB/SwissProt 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					Assay Description Inhibition of wild type N-terminal His6-tagged Klebsiella pneumoniae NDM-1 expressed in Escherichia coli BL21 using nitrocefin as substrate measured ...				Citation and Details Article DOI: 10.1016/j.ejmech.2018.06.007 BindingDB Entry DOI: 10.7270/Q2SB49CC
					More data for this Ligand-Target Pair
Multidrug resistance-associated protein 1 (Homo sapiens (Human))	BDBM15236 (3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-4H-chr...) Show SMILES Oc1cc(O)c2c(c1)oc(-c1cc(O)c(O)c(O)c1)c(O)c2=O Show InChI InChI=1S/C15H10O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,16-20,22H	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	2.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
The Hong Kong Polytechnic University Curated by ChEMBL					Assay Description Inhibition of MRP1				J Med Chem 52: 5311-22 (2009) Article DOI: 10.1021/jm900194w BindingDB Entry DOI: 10.7270/Q25B02H5
					More data for this Ligand-Target Pair
ATP-binding cassette sub-family C member 2 (Homo sapiens (Human))	BDBM15236 (3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-4H-chr...) Show SMILES Oc1cc(O)c2c(c1)oc(-c1cc(O)c(O)c(O)c1)c(O)c2=O Show InChI InChI=1S/C15H10O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,16-20,22H	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	2.20E+4	n/a	n/a	n/a	n/a	n/a	n/a
The Hong Kong Polytechnic University Curated by ChEMBL					Assay Description Inhibition of MRP2				J Med Chem 52: 5311-22 (2009) Article DOI: 10.1021/jm900194w BindingDB Entry DOI: 10.7270/Q25B02H5
					More data for this Ligand-Target Pair
ATP-binding cassette sub-family C member 2 (Homo sapiens (Human))	BDBM23414 (5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-4H-chr...) Show SMILES COc1ccc(cc1O)-c1cc(=O)c2c(O)cc(O)cc2o1 Show InChI InChI=1S/C16H12O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-7,17-19H,1H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase MCE KEGG PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	>5.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
The Hong Kong Polytechnic University Curated by ChEMBL					Assay Description Inhibition of MRP2				J Med Chem 52: 5311-22 (2009) Article DOI: 10.1021/jm900194w BindingDB Entry DOI: 10.7270/Q25B02H5
					More data for this Ligand-Target Pair
ATP-binding cassette sub-family C member 2 (Homo sapiens (Human))	BDBM50241084 (3'-Methoxyapigenin | 4',5,7-trihydroxy-3'-methoxyf...) Show SMILES COc1cc(ccc1O)-c1cc(=O)c2c(O)cc(O)cc2o1 Show InChI InChI=1S/C16H12O6/c1-21-14-4-8(2-3-10(14)18)13-7-12(20)16-11(19)5-9(17)6-15(16)22-13/h2-7,17-19H,1H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	>5.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
The Hong Kong Polytechnic University Curated by ChEMBL					Assay Description Inhibition of MRP2				J Med Chem 52: 5311-22 (2009) Article DOI: 10.1021/jm900194w BindingDB Entry DOI: 10.7270/Q25B02H5
					More data for this Ligand-Target Pair
Multidrug resistance-associated protein 1 (Homo sapiens (Human))	BDBM50174854 (CHEMBL200216 | N-(((1R,3S)-3-(9-chloro-3-methyl-4-...) Show SMILES Cc1onc2c1c(=O)n([C@H]1CCC[C@@H](CNC(=O)c3ccccc3)C1)c1cccc(Cl)c21 Show InChI InChI=1S/C25H24ClN3O3/c1-15-21-23(28-32-15)22-19(26)11-6-12-20(22)29(25(21)31)18-10-5-7-16(13-18)14-27-24(30)17-8-3-2-4-9-17/h2-4,6,8-9,11-12,16,18H,5,7,10,13-14H2,1H3,(H,27,30)/t16-,18+/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	93	n/a	n/a	n/a	n/a
The Hong Kong Polytechnic University Curated by ChEMBL					Assay Description Reversal of MRP1-mediated doxorubicin-resistance in human HeLa-T5 cells assessed as reduction of doxorubicin IC50 percent by half				J Med Chem 52: 5311-22 (2009) Article DOI: 10.1021/jm900194w BindingDB Entry DOI: 10.7270/Q25B02H5
					More data for this Ligand-Target Pair
Multidrug resistance-associated protein 1 (Homo sapiens (Human))	BDBM50295478 (1,16-Bis[40-((6-methyl)-4H-chromen-4-on-2-yl)pheny...) Show SMILES Cc1ccc2oc(cc(=O)c2c1)-c1ccc(OCCOCCOCCOCCOCCOc2ccc(cc2)-c2cc(=O)c3cc(C)ccc3o2)cc1 Show InChI InChI=1S/C42H42O10/c1-29-3-13-39-35(25-29)37(43)27-41(51-39)31-5-9-33(10-6-31)49-23-21-47-19-17-45-15-16-46-18-20-48-22-24-50-34-11-7-32(8-12-34)42-28-38(44)36-26-30(2)4-14-40(36)52-42/h3-14,25-28H,15-24H2,1-2H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	73	n/a	n/a	n/a	n/a
The Hong Kong Polytechnic University Curated by ChEMBL					Assay Description Reversal of MRP1-mediated doxorubicin-resistance in human 2008/MRP1 cells assessed as reduction of doxorubicin IC50 percent by half				J Med Chem 52: 5311-22 (2009) Article DOI: 10.1021/jm900194w BindingDB Entry DOI: 10.7270/Q25B02H5
					More data for this Ligand-Target Pair
Multidrug resistance-associated protein 1 (Homo sapiens (Human))	BDBM50465852 (CHEMBL4290384) Show SMILES O=c1cc(oc2ccccc12)-c1ccc(OCCCc2cn(CCOCCOc3ccc(cc3)-c3cc(=O)c4ccccc4o3)nn2)cc1 Show InChI InChI=1S/C39H33N3O7/c43-34-24-38(48-36-9-3-1-7-32(34)36)27-11-15-30(16-12-27)46-20-5-6-29-26-42(41-40-29)19-21-45-22-23-47-31-17-13-28(14-18-31)39-25-35(44)33-8-2-4-10-37(33)49-39/h1-4,7-18,24-26H,5-6,19-23H2	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	113	n/a	n/a	n/a	n/a
Hong Kong Polytechnic University Curated by ChEMBL					Assay Description Inhibition of MRP1 in human 2008/MRP1 cells assessed as potentiation of doxorubicin-induced cytotoxicity by measuring reduction in cell survival afte...				J Med Chem 61: 9931-9951 (2018) Article DOI: 10.1021/acs.jmedchem.8b00834 BindingDB Entry DOI: 10.7270/Q2RX9FRD
					More data for this Ligand-Target Pair
Multidrug resistance-associated protein 1 (Homo sapiens (Human))	BDBM50465853 (CHEMBL4283314) Show SMILES Cc1ccc2oc(cc(=O)c2c1)-c1ccc(OCCCCc2cn(CCOCCOc3ccc4c(c3)oc(cc4=O)-c3ccccc3)nn2)cc1 Show InChI InChI=1S/C41H37N3O7/c1-28-10-17-38-35(23-28)37(46)26-40(50-38)30-11-13-32(14-12-30)48-19-6-5-9-31-27-44(43-42-31)18-20-47-21-22-49-33-15-16-34-36(45)25-39(51-41(34)24-33)29-7-3-2-4-8-29/h2-4,7-8,10-17,23-27H,5-6,9,18-22H2,1H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	175	n/a	n/a	n/a	n/a
Hong Kong Polytechnic University Curated by ChEMBL					Assay Description Inhibition of MRP1 in human 2008/MRP1 cells assessed as potentiation of doxorubicin-induced cytotoxicity by measuring reduction in cell survival afte...				J Med Chem 61: 9931-9951 (2018) Article DOI: 10.1021/acs.jmedchem.8b00834 BindingDB Entry DOI: 10.7270/Q2RX9FRD
					More data for this Ligand-Target Pair
Multidrug resistance-associated protein 1 (Homo sapiens (Human))	BDBM50465854 (CHEMBL4291621) Show SMILES O=c1cc(oc2cc(OCCOCc3cn(CCOCCOCCOc4ccc(cc4)-c4oc5ccccc5c(=O)c4OCc4ccccc4)nn3)ccc12)-c1ccccc1 Show InChI InChI=1S/C48H43N3O10/c52-42-30-44(35-11-5-2-6-12-35)60-45-29-39(19-20-40(42)45)58-28-26-56-33-37-31-51(50-49-37)21-22-54-23-24-55-25-27-57-38-17-15-36(16-18-38)47-48(59-32-34-9-3-1-4-10-34)46(53)41-13-7-8-14-43(41)61-47/h1-20,29-31H,21-28,32-33H2	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	193	n/a	n/a	n/a	n/a
Hong Kong Polytechnic University Curated by ChEMBL					Assay Description Inhibition of MRP1 in human 2008/MRP1 cells assessed as potentiation of doxorubicin-induced cytotoxicity by measuring reduction in cell survival afte...				J Med Chem 61: 9931-9951 (2018) Article DOI: 10.1021/acs.jmedchem.8b00834 BindingDB Entry DOI: 10.7270/Q2RX9FRD
					More data for this Ligand-Target Pair
Multidrug resistance-associated protein 1 (Homo sapiens (Human))	BDBM50465855 (CHEMBL4293130) Show SMILES Fc1ccc2oc(cc(=O)c2c1)-c1ccc(OCCOCCn2cc(CN(CCOc3ccc4c(c3)oc(cc4=O)-c3ccccc3)Cc3ccccc3)nn2)cc1 Show InChI InChI=1S/C46H39FN4O7/c47-35-13-18-43-40(25-35)42(53)28-45(57-43)34-11-14-37(15-12-34)56-24-23-54-21-20-51-31-36(48-49-51)30-50(29-32-7-3-1-4-8-32)19-22-55-38-16-17-39-41(52)27-44(58-46(39)26-38)33-9-5-2-6-10-33/h1-18,25-28,31H,19-24,29-30H2	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	155	n/a	n/a	n/a	n/a
Hong Kong Polytechnic University Curated by ChEMBL					Assay Description Inhibition of MRP1 in human 2008/MRP1 cells assessed as potentiation of doxorubicin-induced cytotoxicity by measuring reduction in cell survival afte...				J Med Chem 61: 9931-9951 (2018) Article DOI: 10.1021/acs.jmedchem.8b00834 BindingDB Entry DOI: 10.7270/Q2RX9FRD
					More data for this Ligand-Target Pair
Multidrug resistance-associated protein 1 (Homo sapiens (Human))	BDBM50465856 (CHEMBL4280256) Show SMILES O=c1cc(oc2ccccc12)-c1ccc(OCCOCCn2cc(CCCCOc3ccc4c(c3)oc(cc4=O)-c3ccccc3)nn2)cc1 Show InChI InChI=1S/C40H35N3O7/c44-35-25-39(49-37-12-5-4-11-33(35)37)29-13-15-31(16-14-29)48-23-22-46-21-19-43-27-30(41-42-43)10-6-7-20-47-32-17-18-34-36(45)26-38(50-40(34)24-32)28-8-2-1-3-9-28/h1-5,8-9,11-18,24-27H,6-7,10,19-23H2	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	87	n/a	n/a	n/a	n/a
Hong Kong Polytechnic University Curated by ChEMBL					Assay Description Inhibition of MRP1 in human 2008/MRP1 cells assessed as potentiation of doxorubicin-induced cytotoxicity by measuring reduction in cell survival afte...				J Med Chem 61: 9931-9951 (2018) Article DOI: 10.1021/acs.jmedchem.8b00834 BindingDB Entry DOI: 10.7270/Q2RX9FRD
					More data for this Ligand-Target Pair
Multidrug resistance-associated protein 1 (Homo sapiens (Human))	BDBM50465857 (CHEMBL4279545) Show SMILES Fc1ccc2c(c1)oc(cc2=O)-c1ccc(OCCCc2cn(CCOCCOc3ccc(cc3)-c3cc(=O)c4ccccc4o3)nn2)cc1 Show InChI InChI=1S/C39H32FN3O7/c40-28-11-16-33-35(45)24-38(50-39(33)22-28)27-7-12-30(13-8-27)47-18-3-4-29-25-43(42-41-29)17-19-46-20-21-48-31-14-9-26(10-15-31)37-23-34(44)32-5-1-2-6-36(32)49-37/h1-2,5-16,22-25H,3-4,17-21H2	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	140	n/a	n/a	n/a	n/a
Hong Kong Polytechnic University Curated by ChEMBL					Assay Description Inhibition of MRP1 in human 2008/MRP1 cells assessed as potentiation of doxorubicin-induced cytotoxicity by measuring reduction in cell survival afte...				J Med Chem 61: 9931-9951 (2018) Article DOI: 10.1021/acs.jmedchem.8b00834 BindingDB Entry DOI: 10.7270/Q2RX9FRD
					More data for this Ligand-Target Pair
Multidrug resistance-associated protein 1 (Homo sapiens (Human))	BDBM50465858 (CHEMBL4277727) Show SMILES Cc1ccc2oc(cc(=O)c2c1)-c1ccc(OCCCCc2cn(CCOCCOc3ccc(cc3)-c3cc(=O)c4ccccc4o3)nn2)cc1 Show InChI InChI=1S/C41H37N3O7/c1-28-9-18-39-35(24-28)37(46)26-41(51-39)30-10-14-32(15-11-30)48-20-5-4-6-31-27-44(43-42-31)19-21-47-22-23-49-33-16-12-29(13-17-33)40-25-36(45)34-7-2-3-8-38(34)50-40/h2-3,7-18,24-27H,4-6,19-23H2,1H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	103	n/a	n/a	n/a	n/a
Hong Kong Polytechnic University Curated by ChEMBL					Assay Description Inhibition of MRP1 in human 2008/MRP1 cells assessed as potentiation of doxorubicin-induced cytotoxicity by measuring reduction in cell survival afte...				J Med Chem 61: 9931-9951 (2018) Article DOI: 10.1021/acs.jmedchem.8b00834 BindingDB Entry DOI: 10.7270/Q2RX9FRD
					More data for this Ligand-Target Pair
Multidrug resistance-associated protein 1 (Homo sapiens (Human))	BDBM50001285 ((E)-3-((3-(2-(7-chloroquinolin-2-yl)vinyl)phenyl)(...) Show SMILES CN(C)C(=O)CCSC(SCCC(O)=O)c1cccc(\C=C\c2ccc3ccc(Cl)cc3n2)c1 Show InChI InChI=1S/C26H27ClN2O3S2/c1-29(2)24(30)12-14-33-26(34-15-13-25(31)32)20-5-3-4-18(16-20)6-10-22-11-8-19-7-9-21(27)17-23(19)28-22/h3-11,16-17,26H,12-15H2,1-2H3,(H,31,32)/b10-6+	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	n/a	1.90E+4	n/a	n/a	n/a	n/a
Hong Kong Polytechnic University Curated by ChEMBL					Assay Description Inhibition of MRP1 in human 2008/MRP1 cells assessed as potentiation of doxorubicin-induced cytotoxicity by measuring reduction in cell survival afte...				J Med Chem 61: 9931-9951 (2018) Article DOI: 10.1021/acs.jmedchem.8b00834 BindingDB Entry DOI: 10.7270/Q2RX9FRD
					More data for this Ligand-Target Pair
Multidrug resistance-associated protein 1 (Homo sapiens (Human))	BDBM50465859 (CHEMBL4286699) Show SMILES O=c1cc(oc2ccccc12)-c1ccc(OCCOCCn2cc(COCCOc3ccc4c(c3)oc(cc4=O)-c3ccccc3)nn2)cc1 Show InChI InChI=1S/C39H33N3O8/c43-34-23-38(49-36-9-5-4-8-32(34)36)28-10-12-30(13-11-28)47-20-18-45-17-16-42-25-29(40-41-42)26-46-19-21-48-31-14-15-33-35(44)24-37(50-39(33)22-31)27-6-2-1-3-7-27/h1-15,22-25H,16-21,26H2	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	263	n/a	n/a	n/a	n/a
Hong Kong Polytechnic University Curated by ChEMBL					Assay Description Inhibition of MRP1 in human 2008/MRP1 cells assessed as potentiation of doxorubicin-induced cytotoxicity by measuring reduction in cell survival afte...				J Med Chem 61: 9931-9951 (2018) Article DOI: 10.1021/acs.jmedchem.8b00834 BindingDB Entry DOI: 10.7270/Q2RX9FRD
					More data for this Ligand-Target Pair
Multidrug resistance-associated protein 1 (Homo sapiens (Human))	BDBM50465860 (CHEMBL4282529) Show SMILES O=c1cc(oc2ccccc12)-c1ccc(OCCOCCn2cc(CN(CCOc3ccc4c(c3)oc(cc4=O)-c3ccccc3)Cc3ccccc3)nn2)cc1 Show InChI InChI=1S/C46H40N4O7/c51-41-28-45(56-43-14-8-7-13-39(41)43)35-15-17-37(18-16-35)55-26-25-53-23-22-50-32-36(47-48-50)31-49(30-33-9-3-1-4-10-33)21-24-54-38-19-20-40-42(52)29-44(57-46(40)27-38)34-11-5-2-6-12-34/h1-20,27-29,32H,21-26,30-31H2	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	78	n/a	n/a	n/a	n/a
Hong Kong Polytechnic University Curated by ChEMBL					Assay Description Inhibition of MRP1 in human 2008/MRP1 cells assessed as potentiation of doxorubicin-induced cytotoxicity by measuring reduction in cell survival afte...				J Med Chem 61: 9931-9951 (2018) Article DOI: 10.1021/acs.jmedchem.8b00834 BindingDB Entry DOI: 10.7270/Q2RX9FRD
					More data for this Ligand-Target Pair
Multidrug resistance-associated protein 1 (Homo sapiens (Human))	BDBM50465861 (CHEMBL4286968) Show SMILES O=c1cc(oc2ccccc12)-c1ccc(OCCOCCOCCn2cc(CN(CCOc3ccc4c(c3)oc(cc4=O)-c3ccccc3)Cc3ccccc3)nn2)cc1 Show InChI InChI=1S/C48H44N4O8/c53-43-30-47(59-45-14-8-7-13-41(43)45)37-15-17-39(18-16-37)58-28-27-56-26-25-55-23-22-52-34-38(49-50-52)33-51(32-35-9-3-1-4-10-35)21-24-57-40-19-20-42-44(54)31-46(60-48(42)29-40)36-11-5-2-6-12-36/h1-20,29-31,34H,21-28,32-33H2	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	99	n/a	n/a	n/a	n/a
Hong Kong Polytechnic University Curated by ChEMBL					Assay Description Inhibition of MRP1 in human 2008/MRP1 cells assessed as potentiation of doxorubicin-induced cytotoxicity by measuring reduction in cell survival afte...				J Med Chem 61: 9931-9951 (2018) Article DOI: 10.1021/acs.jmedchem.8b00834 BindingDB Entry DOI: 10.7270/Q2RX9FRD
					More data for this Ligand-Target Pair
Multidrug resistance-associated protein 1 (Homo sapiens (Human))	BDBM50465862 (CHEMBL4280596) Show SMILES Fc1ccc2oc(cc(=O)c2c1)-c1ccc(OCCOCCOCCn2cc(CN(CCOc3ccc4c(c3)oc(cc4=O)-c3ccccc3)Cc3ccccc3)nn2)cc1 Show InChI InChI=1S/C48H43FN4O8/c49-37-13-18-45-42(27-37)44(55)30-47(60-45)36-11-14-39(15-12-36)59-26-25-57-24-23-56-21-20-53-33-38(50-51-53)32-52(31-34-7-3-1-4-8-34)19-22-58-40-16-17-41-43(54)29-46(61-48(41)28-40)35-9-5-2-6-10-35/h1-18,27-30,33H,19-26,31-32H2	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	156	n/a	n/a	n/a	n/a
Hong Kong Polytechnic University Curated by ChEMBL					Assay Description Inhibition of MRP1 in human 2008/MRP1 cells assessed as potentiation of doxorubicin-induced cytotoxicity by measuring reduction in cell survival afte...				J Med Chem 61: 9931-9951 (2018) Article DOI: 10.1021/acs.jmedchem.8b00834 BindingDB Entry DOI: 10.7270/Q2RX9FRD
					More data for this Ligand-Target Pair
Multidrug resistance-associated protein 1 (Homo sapiens (Human))	BDBM50465863 (CHEMBL4290127) Show SMILES O=c1cc(oc2ccccc12)-c1ccc(OCCOCCn2cc(CCCOc3ccc4c(c3)oc(cc4=O)-c3ccccc3)nn2)cc1 Show InChI InChI=1S/C39H33N3O7/c43-34-24-38(48-36-11-5-4-10-32(34)36)28-12-14-30(15-13-28)47-22-21-45-20-18-42-26-29(40-41-42)9-6-19-46-31-16-17-33-35(44)25-37(49-39(33)23-31)27-7-2-1-3-8-27/h1-5,7-8,10-17,23-26H,6,9,18-22H2	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	151	n/a	n/a	n/a	n/a
Hong Kong Polytechnic University Curated by ChEMBL					Assay Description Inhibition of MRP1 in human 2008/MRP1 cells assessed as potentiation of doxorubicin-induced cytotoxicity by measuring reduction in cell survival afte...				J Med Chem 61: 9931-9951 (2018) Article DOI: 10.1021/acs.jmedchem.8b00834 BindingDB Entry DOI: 10.7270/Q2RX9FRD
					More data for this Ligand-Target Pair
Multidrug resistance-associated protein 1 (Homo sapiens (Human))	BDBM50465864 (CHEMBL4282910) Show SMILES O=c1cc(oc2cc(OCCCc3cn(CCOCCOc4ccc5c(c4)oc(cc5=O)-c4ccccc4)nn3)ccc12)-c1ccccc1 Show InChI InChI=1S/C39H33N3O7/c43-34-24-36(27-8-3-1-4-9-27)48-38-22-30(13-15-32(34)38)46-18-7-12-29-26-42(41-40-29)17-19-45-20-21-47-31-14-16-33-35(44)25-37(49-39(33)23-31)28-10-5-2-6-11-28/h1-6,8-11,13-16,22-26H,7,12,17-21H2	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	298	n/a	n/a	n/a	n/a
Hong Kong Polytechnic University Curated by ChEMBL					Assay Description Inhibition of MRP1 in human 2008/MRP1 cells assessed as potentiation of doxorubicin-induced cytotoxicity by measuring reduction in cell survival afte...				J Med Chem 61: 9931-9951 (2018) Article DOI: 10.1021/acs.jmedchem.8b00834 BindingDB Entry DOI: 10.7270/Q2RX9FRD
					More data for this Ligand-Target Pair
Multidrug resistance-associated protein 1 (Homo sapiens (Human))	BDBM50465865 (CHEMBL4278382) Show SMILES Fc1ccc2oc(cc(=O)c2c1)-c1ccc(OCCOCCOCCn2cc(CCCOc3ccc4c(c3)oc(cc4=O)-c3ccccc3)nn2)cc1 Show InChI InChI=1S/C41H36FN3O8/c42-30-10-15-38-35(23-30)37(47)26-40(52-38)29-8-11-32(12-9-29)51-22-21-49-20-19-48-18-16-45-27-31(43-44-45)7-4-17-50-33-13-14-34-36(46)25-39(53-41(34)24-33)28-5-2-1-3-6-28/h1-3,5-6,8-15,23-27H,4,7,16-22H2	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	95	n/a	n/a	n/a	n/a
Hong Kong Polytechnic University Curated by ChEMBL					Assay Description Inhibition of MRP1 in human 2008/MRP1 cells assessed as potentiation of doxorubicin-induced cytotoxicity by measuring reduction in cell survival afte...				J Med Chem 61: 9931-9951 (2018) Article DOI: 10.1021/acs.jmedchem.8b00834 BindingDB Entry DOI: 10.7270/Q2RX9FRD
					More data for this Ligand-Target Pair

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