Compile Data Set for Download or QSAR

Found 166 hits with Last Name = 'salerno' and Initial = 'm'   

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
ATP-dependent translocase ABCB1 (Homo sapiens (Human))	BDBM50420182 (CHEMBL2074650) Show SMILES C[C@@H]1C[C@@H](C)OP(=O)(O1)c1c(C)nc(C)c(C(=O)OCCN2CCN(CC2)C(c2ccccc2)c2ccccc2)c1-c1cccc(c1)[N+]([O-])=O |r| Show InChI InChI=1S/C38H43N4O7P/c1-26-24-27(2)49-50(46,48-26)37-29(4)39-28(3)34(35(37)32-16-11-17-33(25-32)42(44)45)38(43)47-23-22-40-18-20-41(21-19-40)36(30-12-7-5-8-13-30)31-14-9-6-10-15-31/h5-17,25-27,36H,18-24H2,1-4H3/t26-,27-/m1/s1	PDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	PubMed	210	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ Paris Nord Curated by ChEMBL					Assay Description TP_TRANSPORTER: inhibition of Hydroxydoxorubicin efflux in K562/Adr cells				Eur J Pharmacol 391: 207-16 (2000) BindingDB Entry DOI: 10.7270/Q24M95SV
					More data for this Ligand-Target Pair
Poly [ADP-ribose] polymerase tankyrase-2 (Homo sapiens (Human))	BDBM50441357 (CHEMBL2431805) Show SMILES FC(F)(F)c1ccc(cc1)-c1nc2CSCCc2c(=O)[nH]1 Show InChI InChI=1S/C14H11F3N2OS/c15-14(16,17)9-3-1-8(2-4-9)12-18-11-7-21-6-5-10(11)13(20)19-12/h1-4H,5-7H2,(H,18,19,20)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	4	n/a	n/a	n/a	n/a	n/a	n/a
Sienabiotech S.p.A. Curated by ChEMBL					Assay Description Inhibition of GST-tagged Tankyrases 2 (unknown origin) by autoPARsylationassay				Eur J Med Chem 95: 526-45 (2015) Article DOI: 10.1016/j.ejmech.2015.03.055 BindingDB Entry DOI: 10.7270/Q28W3G1F
					More data for this Ligand-Target Pair
Histone deacetylase 6 (Homo sapiens (Human))	BDBM50087845 (CHEMBL3426803) Show SMILES ONC(=O)CCCCSc1nc(cc(=O)[nH]1)-c1ccc(cc1)-c1ccccc1 Show InChI InChI=1S/C21H21N3O3S/c25-19(24-27)8-4-5-13-28-21-22-18(14-20(26)23-21)17-11-9-16(10-12-17)15-6-2-1-3-7-15/h1-3,6-7,9-12,14,27H,4-5,8,13H2,(H,24,25)(H,22,23,26)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	7	n/a	n/a	n/a	n/a	n/a	n/a
Istituto Ortopedico Rizzoli (IOR) Curated by ChEMBL					Assay Description Inhibition of recombinant HDAC6 (unknown origin) by homogeneous fluorescence release assay				J Med Chem 58: 4073-9 (2015) Article DOI: 10.1021/acs.jmedchem.5b00126 BindingDB Entry DOI: 10.7270/Q23X88DK
					More data for this Ligand-Target Pair
Histone deacetylase 6 (Homo sapiens (Human))	BDBM50087841 (CHEMBL3426804) Show SMILES ONC(=O)\C=C\c1ccc(NC(=O)C(Cc2ccccc2)c2ccccc2)cn1 Show InChI InChI=1S/C23H21N3O3/c27-22(26-29)14-13-19-11-12-20(16-24-19)25-23(28)21(18-9-5-2-6-10-18)15-17-7-3-1-4-8-17/h1-14,16,21,29H,15H2,(H,25,28)(H,26,27)/b14-13+	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
Istituto Ortopedico Rizzoli (IOR) Curated by ChEMBL					Assay Description Inhibition of recombinant HDAC6 (unknown origin) by homogeneous fluorescence release assay				J Med Chem 58: 4073-9 (2015) Article DOI: 10.1021/acs.jmedchem.5b00126 BindingDB Entry DOI: 10.7270/Q23X88DK
					More data for this Ligand-Target Pair
Poly [ADP-ribose] polymerase tankyrase-1 (Homo sapiens (Human))	BDBM50441357 (CHEMBL2431805) Show SMILES FC(F)(F)c1ccc(cc1)-c1nc2CSCCc2c(=O)[nH]1 Show InChI InChI=1S/C14H11F3N2OS/c15-14(16,17)9-3-1-8(2-4-9)12-18-11-7-21-6-5-10(11)13(20)19-12/h1-4H,5-7H2,(H,18,19,20)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	11	n/a	n/a	n/a	n/a	n/a	n/a
Sienabiotech S.p.A. Curated by ChEMBL					Assay Description Inhibition of GST-tagged Tankyrases 1 (unknown origin) by autoPARsylationassay				Eur J Med Chem 95: 526-45 (2015) Article DOI: 10.1016/j.ejmech.2015.03.055 BindingDB Entry DOI: 10.7270/Q28W3G1F
					More data for this Ligand-Target Pair
ATP-dependent translocase ABCB1 (Homo sapiens (Human))	BDBM50497443 (CHEMBL3339299) Show SMILES COc1cc(\C=C\C(=O)OCCCN(C)CCCCCOC(=O)c2c3ccccc3cc3ccccc23)cc(OC)c1OC Show InChI InChI=1S/C36H41NO7/c1-37(20-12-22-43-33(38)18-17-26-23-31(40-2)35(42-4)32(24-26)41-3)19-10-5-11-21-44-36(39)34-29-15-8-6-13-27(29)25-28-14-7-9-16-30(28)34/h6-9,13-18,23-25H,5,10-12,19-22H2,1-4H3/b18-17+	PDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	11	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ di Firenze Curated by ChEMBL					Assay Description Modulatory activity at P-gp assessed as doxorubicin IC50 in human K562 cells at 0.1 uM after 72 hrs by MTT assay (Rvb doxorubicin alone IC50 = 0.023 ...				Eur J Med Chem 87: 398-412 (2014) Article DOI: 10.1016/j.ejmech.2014.09.084 BindingDB Entry DOI: 10.7270/Q2H41VF6
					More data for this Ligand-Target Pair
ATP-dependent translocase ABCB1 (Homo sapiens (Human))	BDBM50497443 (CHEMBL3339299) Show SMILES COc1cc(\C=C\C(=O)OCCCN(C)CCCCCOC(=O)c2c3ccccc3cc3ccccc23)cc(OC)c1OC Show InChI InChI=1S/C36H41NO7/c1-37(20-12-22-43-33(38)18-17-26-23-31(40-2)35(42-4)32(24-26)41-3)19-10-5-11-21-44-36(39)34-29-15-8-6-13-27(29)25-28-14-7-9-16-30(28)34/h6-9,13-18,23-25H,5,10-12,19-22H2,1-4H3/b18-17+	PDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	12	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ di Firenze Curated by ChEMBL					Assay Description Modulatory activity at P-gp assessed as doxorubicin IC50 in human K562 cells at 1 uM after 72 hrs by MTT assay (Rvb doxorubicin alone IC50 = 0.023 +/...				Eur J Med Chem 87: 398-412 (2014) Article DOI: 10.1016/j.ejmech.2014.09.084 BindingDB Entry DOI: 10.7270/Q2H41VF6
					More data for this Ligand-Target Pair
ATP-dependent translocase ABCB1 (Homo sapiens (Human))	BDBM50489312 (CHEMBL2316428) Show SMILES [H][C@@]1(CC[C@@H](CC1)OC(=O)c1cc(OC)c(OC)c(OC)c1)N(C)[C@@H]1CC[C@@H](CC1)OC(=O)\C=C\c1cc(OC)c(OC)c(OC)c1 |r,wU:24.25,4.7,27.32,1.0,(48.24,-13.92,;48.25,-15.46,;46.92,-14.68,;45.59,-15.46,;45.59,-17,;46.92,-17.76,;48.25,-17,;44.26,-17.77,;42.93,-17,;42.92,-15.46,;41.59,-17.77,;40.26,-17,;38.93,-17.77,;37.6,-17.01,;37.6,-15.47,;38.93,-19.32,;37.6,-20.09,;36.27,-19.32,;40.28,-20.08,;40.29,-21.62,;38.96,-22.4,;41.6,-19.31,;49.59,-14.69,;49.59,-13.15,;50.92,-15.46,;50.91,-17.01,;52.23,-17.79,;53.57,-17.03,;53.58,-15.49,;52.25,-14.7,;54.9,-17.81,;56.24,-17.05,;56.25,-15.51,;57.57,-17.83,;58.9,-17.06,;60.23,-17.84,;61.56,-17.08,;62.89,-17.85,;64.23,-17.08,;65.56,-17.86,;62.88,-19.4,;64.21,-20.17,;64.21,-21.71,;61.54,-20.16,;61.53,-21.7,;60.19,-22.46,;60.22,-19.38,)| Show InChI InChI=1S/C35H47NO10/c1-36(25-11-15-27(16-12-25)46-35(38)23-20-30(41-4)34(44-7)31(21-23)42-5)24-9-13-26(14-10-24)45-32(37)17-8-22-18-28(39-2)33(43-6)29(19-22)40-3/h8,17-21,24-27H,9-16H2,1-7H3/b17-8+/t24-,25-,26+,27-	PDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	12	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ di Firenze Curated by ChEMBL					Assay Description Inhibition of P-glycoprotein in human doxorubicin-resistant K562 cells assessed as half maximal increase of pirarubicin accumulation by spectrofluoro...				Bioorg Med Chem 21: 456-65 (2013) Article DOI: 10.1016/j.bmc.2012.11.019 BindingDB Entry DOI: 10.7270/Q2ST7SQM
					More data for this Ligand-Target Pair
ATP-dependent translocase ABCB1 (Homo sapiens (Human))	BDBM50497441 (CHEMBL3339300) Show SMILES COc1cc(\C=C\C(=O)OCCCCCN(C)CCCOC(=O)c2c3ccccc3cc3ccccc23)cc(OC)c1OC Show InChI InChI=1S/C36H41NO7/c1-37(19-10-5-11-21-43-33(38)18-17-26-23-31(40-2)35(42-4)32(24-26)41-3)20-12-22-44-36(39)34-29-15-8-6-13-27(29)25-28-14-7-9-16-30(28)34/h6-9,13-18,23-25H,5,10-12,19-22H2,1-4H3/b18-17+	PDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	18	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ di Firenze Curated by ChEMBL					Assay Description Modulatory activity at P-gp assessed as doxorubicin IC50 in human K562 cells at 3 uM after 72 hrs by MTT assay (Rvb doxorubicin alone IC50 = 0.023 +/...				Eur J Med Chem 87: 398-412 (2014) Article DOI: 10.1016/j.ejmech.2014.09.084 BindingDB Entry DOI: 10.7270/Q2H41VF6
					More data for this Ligand-Target Pair
ATP-dependent translocase ABCB1 (Homo sapiens (Human))	BDBM50497442 (CHEMBL3339301) Show SMILES COc1cc(\C=C\C(=O)OCCCCN(C)CCCCOC(=O)c2c3ccccc3cc3ccccc23)cc(OC)c1OC Show InChI InChI=1S/C36H41NO7/c1-37(19-9-11-21-43-33(38)18-17-26-23-31(40-2)35(42-4)32(24-26)41-3)20-10-12-22-44-36(39)34-29-15-7-5-13-27(29)25-28-14-6-8-16-30(28)34/h5-8,13-18,23-25H,9-12,19-22H2,1-4H3/b18-17+	PDB UniProtKB/SwissProt B.MOAD 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
Universit£ di Firenze Curated by ChEMBL					Assay Description Modulatory activity at P-gp assessed as doxorubicin IC50 in human K562 cells at 3 uM after 72 hrs by MTT assay (Rvb doxorubicin alone IC50 = 0.023 +/...				Eur J Med Chem 87: 398-412 (2014) Article DOI: 10.1016/j.ejmech.2014.09.084 BindingDB Entry DOI: 10.7270/Q2H41VF6
					More data for this Ligand-Target Pair
Histone deacetylase 3 (Homo sapiens (Human))	BDBM50087845 (CHEMBL3426803) Show SMILES ONC(=O)CCCCSc1nc(cc(=O)[nH]1)-c1ccc(cc1)-c1ccccc1 Show InChI InChI=1S/C21H21N3O3S/c25-19(24-27)8-4-5-13-28-21-22-18(14-20(26)23-21)17-11-9-16(10-12-17)15-6-2-1-3-7-15/h1-3,6-7,9-12,14,27H,4-5,8,13H2,(H,24,25)(H,22,23,26)	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	20	n/a	n/a	n/a	n/a	n/a	n/a
Istituto Ortopedico Rizzoli (IOR) Curated by ChEMBL					Assay Description Inhibition of recombinant HDAC3 (unknown origin) by homogeneous fluorescence release assay				J Med Chem 58: 4073-9 (2015) Article DOI: 10.1021/acs.jmedchem.5b00126 BindingDB Entry DOI: 10.7270/Q23X88DK
					More data for this Ligand-Target Pair
ATP-dependent translocase ABCB1 (Homo sapiens (Human))	BDBM50489326 (CHEMBL1643347) Show SMILES [H][C@]1(CC[C@@H](CC1)OC(=O)C#Cc1cc(OC)c(OC)c(OC)c1)N(C)[C@H]1CC[C@@H](CC1)OC(=O)c1cc(OC)c(OC)c(OC)c1 |r,wU:29.34,1.0,wD:26.27,4.7,(10.45,-4.55,;11.79,-5.32,;11.8,-3.79,;13.13,-3.03,;14.46,-3.81,;14.45,-5.35,;13.12,-6.11,;15.81,-3.04,;17.13,-3.82,;17.13,-5.36,;18.47,-3.06,;19.81,-2.29,;21.15,-1.52,;21.14,.01,;22.47,.77,;22.47,2.31,;23.8,3.08,;23.82,-.01,;25.15,.77,;26.48,-.01,;23.8,-1.55,;25.13,-2.31,;25.13,-3.86,;22.47,-2.3,;10.46,-6.09,;10.45,-7.64,;9.12,-5.32,;9.12,-3.78,;7.78,-3,;6.46,-3.78,;6.46,-5.32,;7.78,-6.08,;5.13,-3,;3.79,-3.78,;3.8,-5.32,;2.45,-3.01,;2.45,-1.46,;1.12,-.69,;1.11,.85,;2.44,1.62,;-.21,-1.46,;-1.55,-.7,;-1.55,.85,;-.22,-3.01,;-1.55,-3.78,;-2.88,-3.01,;1.12,-3.78,)| Show InChI InChI=1S/C35H45NO10/c1-36(25-11-15-27(16-12-25)46-35(38)23-20-30(41-4)34(44-7)31(21-23)42-5)24-9-13-26(14-10-24)45-32(37)17-8-22-18-28(39-2)33(43-6)29(19-22)40-3/h18-21,24-27H,9-16H2,1-7H3/t24-,25-,26+,27-	PDB UniProtKB/SwissProt B.MOAD 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
Universit£ di Firenze Curated by ChEMBL					Assay Description Inhibition of P-glycoprotein in human doxorubicin-resistant K562 cells assessed as half maximal increase of pirarubicin accumulation by spectrofluoro...				Bioorg Med Chem 21: 456-65 (2013) Article DOI: 10.1016/j.bmc.2012.11.019 BindingDB Entry DOI: 10.7270/Q2ST7SQM
					More data for this Ligand-Target Pair
ATP-dependent translocase ABCB1 (Homo sapiens (Human))	BDBM50489315 (CHEMBL2316440) Show SMILES [H][C@@]1(CC[C@@H](CC1)OC(=O)C#Cc1cc(OC)c(OC)c(OC)c1)N(C)[C@@H]1CC[C@@H](CC1)OC(=O)C(c1ccc(OC)cc1)c1ccc(OC)cc1 |r,wU:26.27,4.7,29.34,1.0,(47.81,-13.48,;47.82,-15.02,;46.49,-14.25,;45.17,-15.02,;45.17,-16.56,;46.49,-17.33,;47.82,-16.56,;43.83,-17.34,;42.5,-16.57,;42.5,-15.03,;41.17,-17.34,;39.83,-18.11,;38.5,-18.88,;37.17,-18.11,;35.84,-18.88,;34.5,-18.1,;34.51,-16.56,;35.84,-20.42,;34.5,-21.19,;33.17,-20.42,;37.18,-21.19,;37.19,-22.73,;35.85,-23.5,;38.51,-20.41,;49.16,-14.26,;49.16,-12.72,;50.49,-15.03,;50.48,-16.58,;51.8,-17.36,;53.14,-16.6,;53.15,-15.05,;51.82,-14.27,;54.47,-17.38,;55.81,-16.61,;55.82,-15.07,;57.14,-17.39,;58.48,-16.63,;59.8,-17.42,;61.14,-16.66,;61.15,-15.11,;62.49,-14.35,;63.81,-15.13,;59.81,-14.34,;58.48,-15.1,;57.13,-18.93,;55.79,-19.69,;55.78,-21.23,;57.11,-22.01,;57.1,-23.55,;55.76,-24.31,;58.45,-21.24,;58.45,-19.7,)| Show InChI InChI=1S/C41H49NO9/c1-42(30-12-20-34(21-13-30)50-38(43)24-7-27-25-36(47-4)40(49-6)37(26-27)48-5)31-14-22-35(23-15-31)51-41(44)39(28-8-16-32(45-2)17-9-28)29-10-18-33(46-3)19-11-29/h8-11,16-19,25-26,30-31,34-35,39H,12-15,20-23H2,1-6H3/t30-,31-,34-,35+	PDB UniProtKB/SwissProt B.MOAD 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
Universit£ di Firenze Curated by ChEMBL					Assay Description Inhibition of P-glycoprotein in human doxorubicin-resistant K562 cells assessed as half maximal increase of pirarubicin accumulation by spectrofluoro...				Bioorg Med Chem 21: 456-65 (2013) Article DOI: 10.1016/j.bmc.2012.11.019 BindingDB Entry DOI: 10.7270/Q2ST7SQM
					More data for this Ligand-Target Pair
ATP-dependent translocase ABCB1 (Homo sapiens (Human))	BDBM50497442 (CHEMBL3339301) Show SMILES COc1cc(\C=C\C(=O)OCCCCN(C)CCCCOC(=O)c2c3ccccc3cc3ccccc23)cc(OC)c1OC Show InChI InChI=1S/C36H41NO7/c1-37(19-9-11-21-43-33(38)18-17-26-23-31(40-2)35(42-4)32(24-26)41-3)20-10-12-22-44-36(39)34-29-15-7-5-13-27(29)25-28-14-6-8-16-30(28)34/h5-8,13-18,23-25H,9-12,19-22H2,1-4H3/b18-17+	PDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	22	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ di Firenze Curated by ChEMBL					Assay Description Modulatory activity at P-gp assessed as doxorubicin IC50 in human K562 cells at 0.1 uM after 72 hrs by MTT assay (Rvb doxorubicin alone IC50 = 0.023 ...				Eur J Med Chem 87: 398-412 (2014) Article DOI: 10.1016/j.ejmech.2014.09.084 BindingDB Entry DOI: 10.7270/Q2H41VF6
					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	n/a	n/a	29	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ di Firenze Curated by ChEMBL					Assay Description Modulatory activity at P-gp assessed as doxorubicin IC50 in human K562 cells at 3 uM after 72 hrs by MTT assay (Rvb doxorubicin alone IC50 = 0.023 +/...				Eur J Med Chem 87: 398-412 (2014) Article DOI: 10.1016/j.ejmech.2014.09.084 BindingDB Entry DOI: 10.7270/Q2H41VF6
					More data for this Ligand-Target Pair
ATP-dependent translocase ABCB1 (Homo sapiens (Human))	BDBM50497441 (CHEMBL3339300) Show SMILES COc1cc(\C=C\C(=O)OCCCCCN(C)CCCOC(=O)c2c3ccccc3cc3ccccc23)cc(OC)c1OC Show InChI InChI=1S/C36H41NO7/c1-37(19-10-5-11-21-43-33(38)18-17-26-23-31(40-2)35(42-4)32(24-26)41-3)20-12-22-44-36(39)34-29-15-8-6-13-27(29)25-28-14-7-9-16-30(28)34/h6-9,13-18,23-25H,5,10-12,19-22H2,1-4H3/b18-17+	PDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	30	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ di Firenze Curated by ChEMBL					Assay Description Modulatory activity at P-gp assessed as doxorubicin IC50 in human K562 cells at 0.1 uM after 72 hrs by MTT assay (Rvb doxorubicin alone IC50 = 0.023 ...				Eur J Med Chem 87: 398-412 (2014) Article DOI: 10.1016/j.ejmech.2014.09.084 BindingDB Entry DOI: 10.7270/Q2H41VF6
					More data for this Ligand-Target Pair
ATP-dependent translocase ABCB1 (Homo sapiens (Human))	BDBM50489325 (CHEMBL2316161) Show SMILES [H][C@]1(CC[C@@H](CC1)OC(=O)c1cc(OC)c(OC)c(OC)c1)N(C)[C@@H]1CC[C@@H](CC1)OC(=O)\C=C\c1cc(OC)c(OC)c(OC)c1 |r,wU:24.25,27.32,1.0,wD:4.7,(16.82,-12.52,;16.84,-14.06,;16.84,-15.6,;15.51,-16.37,;14.18,-15.6,;14.18,-14.06,;15.51,-13.29,;12.85,-16.38,;11.51,-15.61,;11.51,-14.07,;10.18,-16.38,;8.85,-15.61,;7.52,-16.38,;6.18,-15.61,;6.18,-14.07,;7.52,-17.92,;6.19,-18.7,;4.86,-17.93,;8.86,-18.69,;8.87,-20.23,;7.54,-21.01,;10.19,-17.92,;18.17,-13.3,;18.18,-11.76,;19.51,-14.07,;19.49,-15.62,;20.81,-16.4,;22.16,-15.64,;22.16,-14.09,;20.83,-13.31,;23.48,-16.42,;24.82,-15.65,;24.83,-14.11,;26.15,-16.43,;27.49,-15.67,;28.82,-16.45,;30.15,-15.68,;31.48,-16.46,;32.81,-15.69,;34.14,-16.46,;31.47,-18,;32.8,-18.78,;32.79,-20.32,;30.13,-18.76,;30.12,-20.3,;28.78,-21.07,;28.8,-17.99,)| Show InChI InChI=1S/C35H47NO10/c1-36(25-11-15-27(16-12-25)46-35(38)23-20-30(41-4)34(44-7)31(21-23)42-5)24-9-13-26(14-10-24)45-32(37)17-8-22-18-28(39-2)33(43-6)29(19-22)40-3/h8,17-21,24-27H,9-16H2,1-7H3/b17-8+/t24-,25-,26+,27+	PDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	30	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ di Firenze Curated by ChEMBL					Assay Description Inhibition of P-glycoprotein in human doxorubicin-resistant K562 cells assessed as half maximal increase of pirarubicin accumulation by spectrofluoro...				Bioorg Med Chem 21: 456-65 (2013) Article DOI: 10.1016/j.bmc.2012.11.019 BindingDB Entry DOI: 10.7270/Q2ST7SQM
					More data for this Ligand-Target Pair
ATP-dependent translocase ABCB1 (Homo sapiens (Human))	BDBM50497441 (CHEMBL3339300) Show SMILES COc1cc(\C=C\C(=O)OCCCCCN(C)CCCOC(=O)c2c3ccccc3cc3ccccc23)cc(OC)c1OC Show InChI InChI=1S/C36H41NO7/c1-37(19-10-5-11-21-43-33(38)18-17-26-23-31(40-2)35(42-4)32(24-26)41-3)20-12-22-44-36(39)34-29-15-8-6-13-27(29)25-28-14-7-9-16-30(28)34/h6-9,13-18,23-25H,5,10-12,19-22H2,1-4H3/b18-17+	PDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	35	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ di Firenze Curated by ChEMBL					Assay Description Modulatory activity at P-gp assessed as doxorubicin IC50 in human K562/DOX cells at 3 uM after 72 hrs by MTT assay (Rvb doxorubicin alone IC50 = 2.00...				Eur J Med Chem 87: 398-412 (2014) Article DOI: 10.1016/j.ejmech.2014.09.084 BindingDB Entry DOI: 10.7270/Q2H41VF6
					More data for this Ligand-Target Pair
Polyamine deacetylase HDAC10 (Homo sapiens (Human))	BDBM50087845 (CHEMBL3426803) Show SMILES ONC(=O)CCCCSc1nc(cc(=O)[nH]1)-c1ccc(cc1)-c1ccccc1 Show InChI InChI=1S/C21H21N3O3S/c25-19(24-27)8-4-5-13-28-21-22-18(14-20(26)23-21)17-11-9-16(10-12-17)15-6-2-1-3-7-15/h1-3,6-7,9-12,14,27H,4-5,8,13H2,(H,24,25)(H,22,23,26)	NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	40	n/a	n/a	n/a	n/a	n/a	n/a
Istituto Ortopedico Rizzoli (IOR) Curated by ChEMBL					Assay Description Inhibition of recombinant HDAC10 (unknown origin) by homogeneous fluorescence release assay				J Med Chem 58: 4073-9 (2015) Article DOI: 10.1021/acs.jmedchem.5b00126 BindingDB Entry DOI: 10.7270/Q23X88DK
					More data for this Ligand-Target Pair
ATP-dependent translocase ABCB1 (Homo sapiens (Human))	BDBM50497441 (CHEMBL3339300) Show SMILES COc1cc(\C=C\C(=O)OCCCCCN(C)CCCOC(=O)c2c3ccccc3cc3ccccc23)cc(OC)c1OC Show InChI InChI=1S/C36H41NO7/c1-37(19-10-5-11-21-43-33(38)18-17-26-23-31(40-2)35(42-4)32(24-26)41-3)20-12-22-44-36(39)34-29-15-8-6-13-27(29)25-28-14-7-9-16-30(28)34/h6-9,13-18,23-25H,5,10-12,19-22H2,1-4H3/b18-17+	PDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	40	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ di Firenze Curated by ChEMBL					Assay Description Modulatory activity at P-gp assessed as doxorubicin IC50 in human K562 cells at 1 uM after 72 hrs by MTT assay (Rvb doxorubicin alone IC50 = 0.023 +/...				Eur J Med Chem 87: 398-412 (2014) Article DOI: 10.1016/j.ejmech.2014.09.084 BindingDB Entry DOI: 10.7270/Q2H41VF6
					More data for this Ligand-Target Pair
ATP-dependent translocase ABCB1 (Homo sapiens (Human))	BDBM50497442 (CHEMBL3339301) Show SMILES COc1cc(\C=C\C(=O)OCCCCN(C)CCCCOC(=O)c2c3ccccc3cc3ccccc23)cc(OC)c1OC Show InChI InChI=1S/C36H41NO7/c1-37(19-9-11-21-43-33(38)18-17-26-23-31(40-2)35(42-4)32(24-26)41-3)20-10-12-22-44-36(39)34-29-15-7-5-13-27(29)25-28-14-6-8-16-30(28)34/h5-8,13-18,23-25H,9-12,19-22H2,1-4H3/b18-17+	PDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	41	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ di Firenze Curated by ChEMBL					Assay Description Modulatory activity at P-gp assessed as doxorubicin IC50 in human K562 cells at 1 uM after 72 hrs by MTT assay (Rvb doxorubicin alone IC50 = 0.023 +/...				Eur J Med Chem 87: 398-412 (2014) Article DOI: 10.1016/j.ejmech.2014.09.084 BindingDB Entry DOI: 10.7270/Q2H41VF6
					More data for this Ligand-Target Pair
ATP-dependent translocase ABCB1 (Homo sapiens (Human))	BDBM50489302 (CHEMBL2316443) Show SMILES [H][C@]1(CC[C@@H](CC1)OC(=O)C#Cc1cc(OC)c(OC)c(OC)c1)N(C)[C@@H]1CC[C@@H](CC1)OC(=O)C1c2ccccc2-c2ccccc12 |r,wU:26.27,29.34,1.0,wD:4.7,(21,-11.84,;21.01,-13.38,;21.01,-14.92,;19.68,-15.68,;18.35,-14.92,;18.35,-13.38,;19.68,-12.6,;17.02,-15.69,;15.68,-14.92,;15.68,-13.38,;14.35,-15.69,;13.02,-16.47,;11.69,-17.25,;10.36,-16.48,;9.03,-17.26,;7.69,-16.49,;7.69,-14.95,;9.04,-18.8,;7.71,-19.58,;6.37,-18.82,;10.39,-19.56,;10.4,-21.1,;9.07,-21.89,;11.71,-18.78,;22.35,-12.61,;22.35,-11.07,;23.68,-13.39,;23.66,-14.94,;24.99,-15.71,;26.33,-14.95,;26.34,-13.41,;25.01,-12.63,;27.66,-15.73,;29,-14.97,;29.01,-13.43,;30.33,-15.75,;31.74,-15.13,;32.22,-13.68,;33.72,-13.36,;34.75,-14.51,;34.26,-15.97,;32.76,-16.28,;31.99,-17.61,;32.45,-19.06,;31.42,-20.19,;29.92,-19.86,;29.46,-18.4,;30.49,-17.27,)| Show InChI InChI=1S/C39H43NO7/c1-40(26-14-18-28(19-15-26)46-36(41)22-13-25-23-34(43-2)38(45-4)35(24-25)44-3)27-16-20-29(21-17-27)47-39(42)37-32-11-7-5-9-30(32)31-10-6-8-12-33(31)37/h5-12,23-24,26-29,37H,14-21H2,1-4H3/t26-,27-,28+,29+	PDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	50	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ di Firenze Curated by ChEMBL					Assay Description Inhibition of P-glycoprotein in human doxorubicin-resistant K562 cells assessed as half maximal increase of pirarubicin accumulation by spectrofluoro...				Bioorg Med Chem 21: 456-65 (2013) Article DOI: 10.1016/j.bmc.2012.11.019 BindingDB Entry DOI: 10.7270/Q2ST7SQM
					More data for this Ligand-Target Pair
ATP-dependent translocase ABCB1 (Homo sapiens (Human))	BDBM50489318 (CHEMBL1087138) Show SMILES COc1ccc(cc1OC)C(CCCNCc1c2ccccc2cc2ccccc12)(C#N)C(C)C Show InChI InChI=1S/C31H34N2O2/c1-22(2)31(21-32,25-14-15-29(34-3)30(19-25)35-4)16-9-17-33-20-28-26-12-7-5-10-23(26)18-24-11-6-8-13-27(24)28/h5-8,10-15,18-19,22,33H,9,16-17,20H2,1-4H3	PDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	50	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ di Firenze Curated by ChEMBL					Assay Description Inhibition of P-glycoprotein in human doxorubicin-resistant K562 cells assessed as half maximal increase of pirarubicin accumulation by spectrofluoro...				Bioorg Med Chem 21: 456-65 (2013) Article DOI: 10.1016/j.bmc.2012.11.019 BindingDB Entry DOI: 10.7270/Q2ST7SQM
					More data for this Ligand-Target Pair
ATP-dependent translocase ABCB1 (Homo sapiens (Human))	BDBM50497443 (CHEMBL3339299) Show SMILES COc1cc(\C=C\C(=O)OCCCN(C)CCCCCOC(=O)c2c3ccccc3cc3ccccc23)cc(OC)c1OC Show InChI InChI=1S/C36H41NO7/c1-37(20-12-22-43-33(38)18-17-26-23-31(40-2)35(42-4)32(24-26)41-3)19-10-5-11-21-44-36(39)34-29-15-8-6-13-27(29)25-28-14-7-9-16-30(28)34/h6-9,13-18,23-25H,5,10-12,19-22H2,1-4H3/b18-17+	PDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	51	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ di Firenze Curated by ChEMBL					Assay Description Modulatory activity at P-gp assessed as doxorubicin IC50 in human K562 cells at 3 uM after 72 hrs by MTT assay (Rvb doxorubicin alone IC50 = 0.023 +/...				Eur J Med Chem 87: 398-412 (2014) Article DOI: 10.1016/j.ejmech.2014.09.084 BindingDB Entry DOI: 10.7270/Q2H41VF6
					More data for this Ligand-Target Pair
ATP-dependent translocase ABCB1 (Homo sapiens (Human))	BDBM50497441 (CHEMBL3339300) Show SMILES COc1cc(\C=C\C(=O)OCCCCCN(C)CCCOC(=O)c2c3ccccc3cc3ccccc23)cc(OC)c1OC Show InChI InChI=1S/C36H41NO7/c1-37(19-10-5-11-21-43-33(38)18-17-26-23-31(40-2)35(42-4)32(24-26)41-3)20-12-22-44-36(39)34-29-15-8-6-13-27(29)25-28-14-7-9-16-30(28)34/h6-9,13-18,23-25H,5,10-12,19-22H2,1-4H3/b18-17+	PDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	60	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ di Firenze Curated by ChEMBL					Assay Description Modulatory activity at P-gp assessed as doxorubicin IC50 in human K562/DOX cells at 1 uM after 72 hrs by MTT assay (Rvb doxorubicin alone IC50 = 2.00...				Eur J Med Chem 87: 398-412 (2014) Article DOI: 10.1016/j.ejmech.2014.09.084 BindingDB Entry DOI: 10.7270/Q2H41VF6
					More data for this Ligand-Target Pair
ATP-dependent translocase ABCB1 (Homo sapiens (Human))	BDBM50497442 (CHEMBL3339301) Show SMILES COc1cc(\C=C\C(=O)OCCCCN(C)CCCCOC(=O)c2c3ccccc3cc3ccccc23)cc(OC)c1OC Show InChI InChI=1S/C36H41NO7/c1-37(19-9-11-21-43-33(38)18-17-26-23-31(40-2)35(42-4)32(24-26)41-3)20-10-12-22-44-36(39)34-29-15-7-5-13-27(29)25-28-14-6-8-16-30(28)34/h5-8,13-18,23-25H,9-12,19-22H2,1-4H3/b18-17+	PDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	63	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ di Firenze Curated by ChEMBL					Assay Description Modulatory activity at P-gp assessed as doxorubicin IC50 in human K562/DOX cells at 3 uM after 72 hrs by MTT assay (Rvb doxorubicin alone IC50 = 2.00...				Eur J Med Chem 87: 398-412 (2014) Article DOI: 10.1016/j.ejmech.2014.09.084 BindingDB Entry DOI: 10.7270/Q2H41VF6
					More data for this Ligand-Target Pair
ATP-dependent translocase ABCB1 (Homo sapiens (Human))	BDBM50489305 (CHEMBL1643346) Show SMILES [H][C@]1(CC[C@@H](CC1)OC(=O)C#Cc1cc(OC)c(OC)c(OC)c1)N(C)[C@@H]1CC[C@@H](CC1)OC(=O)c1cc(OC)c(OC)c(OC)c1 |r,wU:1.0,wD:29.34,26.27,4.7,(10.45,-4.55,;11.79,-5.32,;11.8,-3.79,;13.13,-3.03,;14.46,-3.81,;14.45,-5.35,;13.12,-6.11,;15.81,-3.04,;17.13,-3.82,;17.13,-5.36,;18.47,-3.06,;19.81,-2.29,;21.15,-1.52,;21.14,.01,;22.47,.77,;22.47,2.31,;23.8,3.08,;23.82,-.01,;25.15,.77,;26.48,-.01,;23.8,-1.55,;25.13,-2.31,;25.13,-3.86,;22.47,-2.3,;10.46,-6.09,;10.45,-7.64,;9.12,-5.32,;7.78,-6.08,;6.46,-5.32,;6.46,-3.78,;7.78,-3,;9.12,-3.78,;5.13,-3,;3.79,-3.78,;3.8,-5.32,;2.45,-3.01,;2.45,-1.46,;1.12,-.69,;1.11,.85,;2.44,1.62,;-.21,-1.46,;-1.55,-.7,;-1.55,.85,;-.22,-3.01,;-1.55,-3.78,;-2.88,-3.01,;1.12,-3.78,)| Show InChI InChI=1S/C35H45NO10/c1-36(25-11-15-27(16-12-25)46-35(38)23-20-30(41-4)34(44-7)31(21-23)42-5)24-9-13-26(14-10-24)45-32(37)17-8-22-18-28(39-2)33(43-6)29(19-22)40-3/h18-21,24-27H,9-16H2,1-7H3/t24-,25-,26+,27+	PDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	70	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ di Firenze Curated by ChEMBL					Assay Description Inhibition of P-glycoprotein in human doxorubicin-resistant K562 cells assessed as half maximal increase of pirarubicin accumulation by spectrofluoro...				Bioorg Med Chem 21: 456-65 (2013) Article DOI: 10.1016/j.bmc.2012.11.019 BindingDB Entry DOI: 10.7270/Q2ST7SQM
					More data for this Ligand-Target Pair
ATP-dependent translocase ABCB1 (Homo sapiens (Human))	BDBM50489306 (CHEMBL1643345) Show SMILES [H][C@@]1(CC[C@@H](CC1)OC(=O)C#Cc1cc(OC)c(OC)c(OC)c1)N(C)[C@H]1CC[C@@H](CC1)OC(=O)c1cc(OC)c(OC)c(OC)c1 |r,wU:29.34,4.7,1.0,wD:26.27,(10.45,-4.55,;11.79,-5.32,;13.12,-6.11,;14.45,-5.35,;14.46,-3.81,;13.13,-3.03,;11.8,-3.79,;15.81,-3.04,;17.13,-3.82,;17.13,-5.36,;18.47,-3.06,;19.81,-2.29,;21.15,-1.52,;21.14,.01,;22.47,.77,;22.47,2.31,;23.8,3.08,;23.82,-.01,;25.15,.77,;26.48,-.01,;23.8,-1.55,;25.13,-2.31,;25.13,-3.86,;22.47,-2.3,;10.46,-6.09,;10.45,-7.64,;9.12,-5.32,;9.12,-3.78,;7.78,-3,;6.46,-3.78,;6.46,-5.32,;7.78,-6.08,;5.13,-3,;3.79,-3.78,;3.8,-5.32,;2.45,-3.01,;2.45,-1.46,;1.12,-.69,;1.11,.85,;2.44,1.62,;-.21,-1.46,;-1.55,-.7,;-1.55,.85,;-.22,-3.01,;-1.55,-3.78,;-2.88,-3.01,;1.12,-3.78,)| Show InChI InChI=1S/C35H45NO10/c1-36(25-11-15-27(16-12-25)46-35(38)23-20-30(41-4)34(44-7)31(21-23)42-5)24-9-13-26(14-10-24)45-32(37)17-8-22-18-28(39-2)33(43-6)29(19-22)40-3/h18-21,24-27H,9-16H2,1-7H3/t24-,25-,26-,27-	PDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	70	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ di Firenze Curated by ChEMBL					Assay Description Inhibition of P-glycoprotein in human doxorubicin-resistant K562 cells assessed as half maximal increase of pirarubicin accumulation by spectrofluoro...				Bioorg Med Chem 21: 456-65 (2013) Article DOI: 10.1016/j.bmc.2012.11.019 BindingDB Entry DOI: 10.7270/Q2ST7SQM
					More data for this Ligand-Target Pair
ATP-dependent translocase ABCB1 (Homo sapiens (Human))	BDBM50489310 (CHEMBL2316434) Show SMILES [H][C@@]1(CC[C@@H](CC1)OC(=O)\C=C\c1cc(OC)c(OC)c(OC)c1)N(C)[C@H]1CC[C@@H](CC1)OC(=O)C1c2ccccc2-c2ccccc12 |r,wU:26.27,4.7,1.0,wD:29.34,(46.36,-1.75,;46.38,-3.29,;45.05,-2.51,;43.72,-3.29,;43.72,-4.83,;45.05,-5.59,;46.38,-4.83,;42.38,-5.6,;41.05,-4.83,;41.05,-3.29,;39.71,-5.6,;38.38,-4.84,;37.05,-5.61,;35.71,-4.84,;34.38,-5.61,;33.04,-4.84,;33.04,-3.3,;34.38,-7.15,;33.05,-7.92,;31.71,-7.16,;35.73,-7.92,;35.73,-9.46,;34.4,-10.24,;37.05,-7.14,;47.72,-2.52,;47.72,-.97,;49.05,-3.29,;50.37,-2.53,;51.71,-3.32,;51.7,-4.86,;50.36,-5.62,;49.03,-4.85,;53.03,-5.64,;54.37,-4.88,;54.38,-3.34,;55.65,-5.73,;57.09,-5.2,;57.66,-3.78,;59.17,-3.55,;60.13,-4.76,;59.56,-6.18,;58.04,-6.4,;57.2,-7.69,;57.58,-9.17,;56.48,-10.24,;54.99,-9.83,;54.62,-8.34,;55.71,-7.27,)| Show InChI InChI=1S/C39H45NO7/c1-40(26-14-18-28(19-15-26)46-36(41)22-13-25-23-34(43-2)38(45-4)35(24-25)44-3)27-16-20-29(21-17-27)47-39(42)37-32-11-7-5-9-30(32)31-10-6-8-12-33(31)37/h5-13,22-24,26-29,37H,14-21H2,1-4H3/b22-13+/t26-,27-,28-,29-	PDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	75	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ di Firenze Curated by ChEMBL					Assay Description Inhibition of P-glycoprotein in human doxorubicin-resistant K562 cells assessed as half maximal increase of pirarubicin accumulation by spectrofluoro...				Bioorg Med Chem 21: 456-65 (2013) Article DOI: 10.1016/j.bmc.2012.11.019 BindingDB Entry DOI: 10.7270/Q2ST7SQM
					More data for this Ligand-Target Pair
ATP-dependent translocase ABCB1 (Homo sapiens (Human))	BDBM50489323 (CHEMBL2316432) Show SMILES [H][C@@]1(CC[C@@H](CC1)OC(=O)\C=C\c1cc(OC)c(OC)c(OC)c1)N(C)[C@@H]1CC[C@@H](CC1)OC(=O)CCC(C#N)(C(C)C)c1ccc(OC)c(OC)c1 |r,wU:26.27,4.7,29.34,1.0,(50.37,-28.94,;50.38,-30.48,;49.05,-29.71,;47.73,-30.48,;47.73,-32.02,;49.05,-32.79,;50.38,-32.02,;46.39,-32.79,;45.06,-32.03,;45.06,-30.49,;43.73,-32.8,;42.39,-32.03,;41.06,-32.8,;39.72,-32.03,;38.39,-32.8,;37.06,-32.03,;37.06,-30.49,;38.39,-34.34,;37.06,-35.12,;35.73,-34.35,;39.74,-35.11,;39.75,-36.65,;38.42,-37.43,;41.06,-34.34,;51.72,-29.72,;51.72,-28.18,;53.05,-30.49,;53.04,-32.04,;54.36,-32.81,;55.7,-32.06,;55.71,-30.51,;54.38,-29.73,;57.03,-32.83,;58.37,-32.07,;58.38,-30.53,;59.7,-32.85,;61.04,-32.09,;62.36,-32.86,;61.59,-34.19,;60.83,-35.51,;63.13,-34.19,;64.67,-34.2,;62.72,-35.68,;63.7,-32.11,;63.71,-30.58,;65.04,-29.81,;66.38,-30.59,;67.72,-29.83,;67.72,-28.29,;66.37,-32.13,;67.7,-32.91,;69.03,-32.15,;65.03,-32.89,)| Show InChI InChI=1S/C41H56N2O9/c1-27(2)41(26-42,29-10-19-34(46-4)35(25-29)47-5)22-21-39(45)52-33-17-13-31(14-18-33)43(3)30-11-15-32(16-12-30)51-38(44)20-9-28-23-36(48-6)40(50-8)37(24-28)49-7/h9-10,19-20,23-25,27,30-33H,11-18,21-22H2,1-8H3/b20-9+/t30-,31-,32-,33+,41?	PDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	80	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ di Firenze Curated by ChEMBL					Assay Description Inhibition of P-glycoprotein in human doxorubicin-resistant K562 cells assessed as half maximal increase of pirarubicin accumulation by spectrofluoro...				Bioorg Med Chem 21: 456-65 (2013) Article DOI: 10.1016/j.bmc.2012.11.019 BindingDB Entry DOI: 10.7270/Q2ST7SQM
					More data for this Ligand-Target Pair
ATP-dependent translocase ABCB1 (Homo sapiens (Human))	BDBM50489320 (CHEMBL1643344) Show SMILES [H][C@@]1(CC[C@@H](CC1)OC(=O)C#Cc1cc(OC)c(OC)c(OC)c1)N(C)[C@@H]1CC[C@@H](CC1)OC(=O)c1cc(OC)c(OC)c(OC)c1 |r,wU:4.7,1.0,wD:29.34,26.27,(10.45,-4.55,;11.79,-5.32,;13.12,-6.11,;14.45,-5.35,;14.46,-3.81,;13.13,-3.03,;11.8,-3.79,;15.81,-3.04,;17.13,-3.82,;17.13,-5.36,;18.47,-3.06,;19.81,-2.29,;21.15,-1.52,;21.14,.01,;22.47,.77,;22.47,2.31,;23.8,3.08,;23.82,-.01,;25.15,.77,;26.48,-.01,;23.8,-1.55,;25.13,-2.31,;25.13,-3.86,;22.47,-2.3,;10.46,-6.09,;10.45,-7.64,;9.12,-5.32,;7.78,-6.08,;6.46,-5.32,;6.46,-3.78,;7.78,-3,;9.12,-3.78,;5.13,-3,;3.79,-3.78,;3.8,-5.32,;2.45,-3.01,;2.45,-1.46,;1.12,-.69,;1.11,.85,;2.44,1.62,;-.21,-1.46,;-1.55,-.7,;-1.55,.85,;-.22,-3.01,;-1.55,-3.78,;-2.88,-3.01,;1.12,-3.78,)| Show InChI InChI=1S/C35H45NO10/c1-36(25-11-15-27(16-12-25)46-35(38)23-20-30(41-4)34(44-7)31(21-23)42-5)24-9-13-26(14-10-24)45-32(37)17-8-22-18-28(39-2)33(43-6)29(19-22)40-3/h18-21,24-27H,9-16H2,1-7H3/t24-,25-,26-,27+	PDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	80	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ di Firenze Curated by ChEMBL					Assay Description Inhibition of P-glycoprotein in human doxorubicin-resistant K562 cells assessed as half maximal increase of pirarubicin accumulation by spectrofluoro...				Bioorg Med Chem 21: 456-65 (2013) Article DOI: 10.1016/j.bmc.2012.11.019 BindingDB Entry DOI: 10.7270/Q2ST7SQM
					More data for this Ligand-Target Pair
Histone deacetylase 3 (Homo sapiens (Human))	BDBM50087841 (CHEMBL3426804) Show SMILES ONC(=O)\C=C\c1ccc(NC(=O)C(Cc2ccccc2)c2ccccc2)cn1 Show InChI InChI=1S/C23H21N3O3/c27-22(26-29)14-13-19-11-12-20(16-24-19)25-23(28)21(18-9-5-2-6-10-18)15-17-7-3-1-4-8-17/h1-14,16,21,29H,15H2,(H,25,28)(H,26,27)/b14-13+	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	80	n/a	n/a	n/a	n/a	n/a	n/a
Istituto Ortopedico Rizzoli (IOR) Curated by ChEMBL					Assay Description Inhibition of recombinant HDAC3 (unknown origin) by homogeneous fluorescence release assay				J Med Chem 58: 4073-9 (2015) Article DOI: 10.1021/acs.jmedchem.5b00126 BindingDB Entry DOI: 10.7270/Q23X88DK
					More data for this Ligand-Target Pair
ATP-dependent translocase ABCB1 (Homo sapiens (Human))	BDBM50489324 (CHEMBL2316433) Show SMILES [H][C@]1(CC[C@@H](CC1)OC(=O)\C=C\c1cc(OC)c(OC)c(OC)c1)N(C)[C@H]1CC[C@@H](CC1)OC(=O)C1c2ccccc2-c2ccccc12 |r,wU:26.27,1.0,wD:4.7,29.34,(16.18,-3,;16.2,-4.54,;16.2,-6.08,;14.87,-6.84,;13.54,-6.08,;13.54,-4.54,;14.87,-3.76,;12.2,-6.85,;10.87,-6.08,;10.87,-4.54,;9.54,-6.86,;8.2,-6.09,;6.87,-6.86,;5.53,-6.09,;4.2,-6.86,;2.86,-6.09,;2.86,-4.55,;4.2,-8.4,;2.87,-9.18,;1.53,-8.41,;5.55,-9.17,;5.55,-10.71,;4.22,-11.49,;6.87,-8.4,;17.54,-3.77,;17.54,-2.23,;18.87,-4.55,;20.19,-3.79,;21.53,-4.57,;21.52,-6.11,;20.18,-6.87,;18.85,-6.1,;22.85,-6.89,;24.19,-6.13,;24.2,-4.59,;25.47,-6.98,;26.91,-6.45,;27.48,-5.03,;28.99,-4.81,;29.94,-6.01,;29.37,-7.44,;27.86,-7.65,;27.01,-8.94,;27.4,-10.42,;26.3,-11.5,;24.81,-11.08,;24.43,-9.59,;25.53,-8.52,)| Show InChI InChI=1S/C39H45NO7/c1-40(26-14-18-28(19-15-26)46-36(41)22-13-25-23-34(43-2)38(45-4)35(24-25)44-3)27-16-20-29(21-17-27)47-39(42)37-32-11-7-5-9-30(32)31-10-6-8-12-33(31)37/h5-13,22-24,26-29,37H,14-21H2,1-4H3/b22-13+/t26-,27-,28+,29-	PDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	80	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ di Firenze Curated by ChEMBL					Assay Description Inhibition of P-glycoprotein in human doxorubicin-resistant K562 cells assessed as half maximal increase of pirarubicin accumulation by spectrofluoro...				Bioorg Med Chem 21: 456-65 (2013) Article DOI: 10.1016/j.bmc.2012.11.019 BindingDB Entry DOI: 10.7270/Q2ST7SQM
					More data for this Ligand-Target Pair
ATP-dependent translocase ABCB1 (Homo sapiens (Human))	BDBM50489317 (CHEMBL1641620) Show SMILES [H][C@@]1(CC[C@@H](CC1)OC(=O)\C=C\c1cc(OC)c(OC)c(OC)c1)N(C)[C@@H]1CC[C@@H](CC1)OC(=O)c1cc(OC)c(OC)c(OC)c1 |r,wU:4.7,1.0,wD:29.34,26.27,(6.71,-2.45,;8.05,-3.22,;9.39,-4,;10.72,-3.24,;10.73,-1.7,;9.4,-.93,;8.06,-1.69,;12.07,-.94,;13.4,-1.72,;13.39,-3.26,;14.74,-.96,;16.07,-1.74,;17.4,-.97,;17.41,.55,;18.74,1.32,;18.74,2.86,;20.08,3.63,;20.08,.54,;21.41,1.31,;22.74,.53,;20.07,-1,;21.39,-1.78,;21.38,-3.32,;18.73,-1.76,;6.72,-3.99,;6.71,-5.53,;5.38,-3.22,;4.05,-3.98,;2.72,-3.21,;2.73,-1.67,;4.05,-.9,;5.39,-1.67,;1.39,-.9,;.06,-1.67,;.06,-3.21,;-1.28,-.91,;-1.28,.64,;-2.62,1.41,;-2.62,2.95,;-1.29,3.72,;-3.95,.64,;-5.28,1.41,;-5.28,2.95,;-3.95,-.91,;-5.28,-1.68,;-6.62,-.9,;-2.61,-1.68,)| Show InChI InChI=1S/C35H47NO10/c1-36(25-11-15-27(16-12-25)46-35(38)23-20-30(41-4)34(44-7)31(21-23)42-5)24-9-13-26(14-10-24)45-32(37)17-8-22-18-28(39-2)33(43-6)29(19-22)40-3/h8,17-21,24-27H,9-16H2,1-7H3/b17-8+/t24-,25-,26-,27+	PDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	92	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ di Firenze Curated by ChEMBL					Assay Description Inhibition of P-glycoprotein in human doxorubicin-resistant K562 cells assessed as half maximal increase of pirarubicin accumulation by spectrofluoro...				Bioorg Med Chem 21: 456-65 (2013) Article DOI: 10.1016/j.bmc.2012.11.019 BindingDB Entry DOI: 10.7270/Q2ST7SQM
					More data for this Ligand-Target Pair
Histone deacetylase 11 (Homo sapiens (Human))	BDBM50087845 (CHEMBL3426803) Show SMILES ONC(=O)CCCCSc1nc(cc(=O)[nH]1)-c1ccc(cc1)-c1ccccc1 Show InChI InChI=1S/C21H21N3O3S/c25-19(24-27)8-4-5-13-28-21-22-18(14-20(26)23-21)17-11-9-16(10-12-17)15-6-2-1-3-7-15/h1-3,6-7,9-12,14,27H,4-5,8,13H2,(H,24,25)(H,22,23,26)	NCI pathway Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	100	n/a	n/a	n/a	n/a	n/a	n/a
Istituto Ortopedico Rizzoli (IOR) Curated by ChEMBL					Assay Description Inhibition of recombinant HDAC11 (unknown origin) by homogeneous fluorescence release assay				J Med Chem 58: 4073-9 (2015) Article DOI: 10.1021/acs.jmedchem.5b00126 BindingDB Entry DOI: 10.7270/Q23X88DK
					More data for this Ligand-Target Pair
Histone deacetylase 1 (Homo sapiens (Human))	BDBM50087845 (CHEMBL3426803) Show SMILES ONC(=O)CCCCSc1nc(cc(=O)[nH]1)-c1ccc(cc1)-c1ccccc1 Show InChI InChI=1S/C21H21N3O3S/c25-19(24-27)8-4-5-13-28-21-22-18(14-20(26)23-21)17-11-9-16(10-12-17)15-6-2-1-3-7-15/h1-3,6-7,9-12,14,27H,4-5,8,13H2,(H,24,25)(H,22,23,26)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	100	n/a	n/a	n/a	n/a	n/a	n/a
Istituto Ortopedico Rizzoli (IOR) Curated by ChEMBL					Assay Description Inhibition of recombinant HDAC1 (unknown origin) by homogeneous fluorescence release assay				J Med Chem 58: 4073-9 (2015) Article DOI: 10.1021/acs.jmedchem.5b00126 BindingDB Entry DOI: 10.7270/Q23X88DK
					More data for this Ligand-Target Pair
Histone deacetylase 2 (Homo sapiens (Human))	BDBM50087845 (CHEMBL3426803) Show SMILES ONC(=O)CCCCSc1nc(cc(=O)[nH]1)-c1ccc(cc1)-c1ccccc1 Show InChI InChI=1S/C21H21N3O3S/c25-19(24-27)8-4-5-13-28-21-22-18(14-20(26)23-21)17-11-9-16(10-12-17)15-6-2-1-3-7-15/h1-3,6-7,9-12,14,27H,4-5,8,13H2,(H,24,25)(H,22,23,26)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	110	n/a	n/a	n/a	n/a	n/a	n/a
Istituto Ortopedico Rizzoli (IOR) Curated by ChEMBL					Assay Description Inhibition of recombinant HDAC2 (unknown origin) by homogeneous fluorescence release assay				J Med Chem 58: 4073-9 (2015) Article DOI: 10.1021/acs.jmedchem.5b00126 BindingDB Entry DOI: 10.7270/Q23X88DK
					More data for this Ligand-Target Pair
ATP-dependent translocase ABCB1 (Homo sapiens (Human))	BDBM50489313 (CHEMBL2316439) Show SMILES [H][C@]1(CC[C@@H](CC1)OC(=O)C#Cc1cc(OC)c(OC)c(OC)c1)N(C)[C@@H]1CC[C@@H](CC1)OC(=O)C(c1ccc(OC)cc1)c1ccc(OC)cc1 |r,wU:26.27,29.34,1.0,wD:4.7,(15.45,-15.59,;15.46,-17.13,;15.46,-18.67,;14.14,-19.43,;12.81,-18.67,;12.81,-17.13,;14.14,-16.35,;11.47,-19.44,;10.14,-18.68,;10.14,-17.14,;8.81,-19.45,;7.47,-20.22,;6.14,-20.99,;4.81,-20.21,;3.48,-20.98,;2.15,-20.21,;2.15,-18.67,;3.48,-22.52,;2.15,-23.3,;.81,-22.53,;4.82,-23.29,;4.83,-24.83,;3.5,-25.61,;6.15,-22.52,;16.8,-16.37,;16.81,-14.83,;18.13,-17.14,;18.12,-18.69,;19.44,-19.46,;20.78,-18.7,;20.79,-17.16,;19.46,-16.38,;22.11,-19.48,;23.45,-18.72,;23.46,-17.18,;24.78,-19.5,;26.12,-18.74,;27.44,-19.52,;28.78,-18.76,;28.79,-17.22,;30.12,-16.46,;31.45,-17.24,;27.45,-16.44,;26.12,-17.21,;24.77,-21.04,;23.43,-21.8,;23.42,-23.34,;24.75,-24.12,;24.74,-25.66,;23.4,-26.42,;26.09,-23.35,;26.1,-21.81,)| Show InChI InChI=1S/C41H49NO9/c1-42(30-12-20-34(21-13-30)50-38(43)24-7-27-25-36(47-4)40(49-6)37(26-27)48-5)31-14-22-35(23-15-31)51-41(44)39(28-8-16-32(45-2)17-9-28)29-10-18-33(46-3)19-11-29/h8-11,16-19,25-26,30-31,34-35,39H,12-15,20-23H2,1-6H3/t30-,31-,34+,35+	PDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	120	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ di Firenze Curated by ChEMBL					Assay Description Inhibition of P-glycoprotein in human doxorubicin-resistant K562 cells assessed as half maximal increase of pirarubicin accumulation by spectrofluoro...				Bioorg Med Chem 21: 456-65 (2013) Article DOI: 10.1016/j.bmc.2012.11.019 BindingDB Entry DOI: 10.7270/Q2ST7SQM
					More data for this Ligand-Target Pair
ATP-dependent translocase ABCB1 (Homo sapiens (Human))	BDBM50489303 (CHEMBL2316441) Show SMILES [H][C@]1(CC[C@@H](CC1)OC(=O)C#Cc1cc(OC)c(OC)c(OC)c1)N(C)[C@H]1CC[C@@H](CC1)OC(=O)C1c2ccccc2-c2ccccc12 |r,wU:26.27,1.0,wD:4.7,29.34,(20.82,-1.29,;20.84,-2.83,;20.84,-4.37,;19.51,-5.13,;18.18,-4.37,;18.18,-2.83,;19.51,-2.05,;16.84,-5.14,;15.51,-4.37,;15.51,-2.83,;14.18,-5.15,;12.84,-5.93,;11.51,-6.7,;10.18,-5.93,;8.85,-6.71,;7.52,-5.95,;7.51,-4.41,;8.86,-8.25,;7.53,-9.03,;6.19,-8.27,;10.21,-9.02,;10.22,-10.56,;8.9,-11.34,;11.53,-8.23,;22.17,-2.06,;22.18,-.52,;23.51,-2.84,;24.83,-2.08,;26.17,-2.86,;26.16,-4.4,;24.82,-5.16,;23.49,-4.39,;27.49,-5.18,;28.83,-4.42,;28.84,-2.88,;30.15,-5.2,;31.57,-4.58,;32.05,-3.13,;33.55,-2.81,;34.58,-3.96,;34.09,-5.42,;32.59,-5.73,;31.82,-7.06,;32.28,-8.52,;31.25,-9.65,;29.74,-9.32,;29.28,-7.85,;30.32,-6.73,)| Show InChI InChI=1S/C39H43NO7/c1-40(26-14-18-28(19-15-26)46-36(41)22-13-25-23-34(43-2)38(45-4)35(24-25)44-3)27-16-20-29(21-17-27)47-39(42)37-32-11-7-5-9-30(32)31-10-6-8-12-33(31)37/h5-12,23-24,26-29,37H,14-21H2,1-4H3/t26-,27-,28+,29-	PDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	120	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ di Firenze Curated by ChEMBL					Assay Description Inhibition of P-glycoprotein in human doxorubicin-resistant K562 cells assessed as half maximal increase of pirarubicin accumulation by spectrofluoro...				Bioorg Med Chem 21: 456-65 (2013) Article DOI: 10.1016/j.bmc.2012.11.019 BindingDB Entry DOI: 10.7270/Q2ST7SQM
					More data for this Ligand-Target Pair
ATP-dependent translocase ABCB1 (Homo sapiens (Human))	BDBM50489319 (CHEMBL2316437) Show SMILES [H][C@]1(CC[C@@H](CC1)OC(=O)C#Cc1cc(OC)c(OC)c(OC)c1)N(C)[C@H]1CC[C@@H](CC1)OC(=O)C(c1ccc(OC)cc1)c1ccc(OC)cc1 |r,wU:26.27,1.0,wD:4.7,29.34,(15.09,-2.94,;15.11,-4.48,;15.11,-6.02,;13.78,-6.78,;12.45,-6.02,;12.45,-4.48,;13.78,-3.7,;11.12,-6.79,;9.78,-6.02,;9.78,-4.48,;8.45,-6.79,;7.11,-7.56,;5.78,-8.33,;4.46,-7.56,;3.12,-8.33,;1.79,-7.56,;1.79,-6.02,;3.12,-9.87,;1.79,-10.64,;.45,-9.87,;4.46,-10.64,;4.47,-12.18,;3.14,-12.95,;5.79,-9.87,;16.44,-3.71,;16.45,-2.17,;17.78,-4.48,;19.1,-3.73,;20.43,-4.51,;20.43,-6.05,;19.09,-6.81,;17.76,-6.04,;21.75,-6.83,;23.09,-6.07,;23.1,-4.53,;24.42,-6.85,;25.76,-6.09,;27.08,-6.87,;28.42,-6.11,;28.43,-4.57,;29.77,-3.8,;31.1,-4.58,;27.09,-3.79,;25.76,-4.55,;24.41,-8.39,;23.07,-9.14,;23.06,-10.68,;24.39,-11.46,;24.38,-13,;23.05,-13.76,;25.73,-10.69,;25.74,-9.16,)| Show InChI InChI=1S/C41H49NO9/c1-42(30-12-20-34(21-13-30)50-38(43)24-7-27-25-36(47-4)40(49-6)37(26-27)48-5)31-14-22-35(23-15-31)51-41(44)39(28-8-16-32(45-2)17-9-28)29-10-18-33(46-3)19-11-29/h8-11,16-19,25-26,30-31,34-35,39H,12-15,20-23H2,1-6H3/t30-,31-,34+,35-	PDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	130	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ di Firenze Curated by ChEMBL					Assay Description Inhibition of P-glycoprotein in human doxorubicin-resistant K562 cells assessed as half maximal increase of pirarubicin accumulation by spectrofluoro...				Bioorg Med Chem 21: 456-65 (2013) Article DOI: 10.1016/j.bmc.2012.11.019 BindingDB Entry DOI: 10.7270/Q2ST7SQM
					More data for this Ligand-Target Pair
ATP-dependent translocase ABCB1 (Homo sapiens (Human))	BDBM50489304 (CHEMBL2316438) Show SMILES [H][C@@]1(CC[C@@H](CC1)OC(=O)C#Cc1cc(OC)c(OC)c(OC)c1)N(C)[C@H]1CC[C@@H](CC1)OC(=O)C(c1ccc(OC)cc1)c1ccc(OC)cc1 |r,wU:26.27,4.7,1.0,wD:29.34,(48.93,-.98,;48.95,-2.52,;47.62,-1.74,;46.29,-2.52,;46.29,-4.06,;47.62,-4.82,;48.95,-4.06,;44.96,-4.83,;43.62,-4.06,;43.62,-2.52,;42.29,-4.83,;40.95,-5.6,;39.62,-6.37,;38.3,-5.6,;36.96,-6.37,;35.63,-5.6,;35.63,-4.06,;36.96,-7.91,;35.63,-8.68,;34.3,-7.91,;38.31,-8.68,;38.31,-10.22,;36.98,-10.99,;39.63,-7.91,;50.28,-1.75,;50.29,-.2,;51.62,-2.52,;52.94,-1.76,;54.27,-2.55,;54.27,-4.09,;52.92,-4.85,;51.6,-4.07,;55.59,-4.87,;56.93,-4.11,;56.94,-2.57,;58.26,-4.89,;59.6,-4.12,;60.92,-4.91,;62.26,-4.15,;62.27,-2.61,;63.61,-1.84,;64.94,-2.62,;60.93,-1.83,;59.6,-2.59,;58.25,-6.43,;56.91,-7.18,;56.9,-8.72,;58.23,-9.5,;58.22,-11.04,;56.88,-11.8,;59.57,-8.73,;59.58,-7.2,)| Show InChI InChI=1S/C41H49NO9/c1-42(30-12-20-34(21-13-30)50-38(43)24-7-27-25-36(47-4)40(49-6)37(26-27)48-5)31-14-22-35(23-15-31)51-41(44)39(28-8-16-32(45-2)17-9-28)29-10-18-33(46-3)19-11-29/h8-11,16-19,25-26,30-31,34-35,39H,12-15,20-23H2,1-6H3/t30-,31-,34-,35-	PDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	140	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ di Firenze Curated by ChEMBL					Assay Description Inhibition of P-glycoprotein in human doxorubicin-resistant K562 cells assessed as half maximal increase of pirarubicin accumulation by spectrofluoro...				Bioorg Med Chem 21: 456-65 (2013) Article DOI: 10.1016/j.bmc.2012.11.019 BindingDB Entry DOI: 10.7270/Q2ST7SQM
					More data for this Ligand-Target Pair
ATP-dependent translocase ABCB1 (Homo sapiens (Human))	BDBM50489300 (CHEMBL2316430) Show SMILES [H][C@@]1(CC[C@@H](CC1)OC(=O)\C=C\c1cc(OC)c(OC)c(OC)c1)N(C)[C@H]1CC[C@@H](CC1)OC(=O)CCC(C#N)(C(C)C)c1ccc(OC)c(OC)c1 |r,wU:26.27,4.7,1.0,wD:29.34,(47.98,-20.91,;48,-22.45,;46.67,-21.67,;45.34,-22.45,;45.34,-23.99,;46.67,-24.75,;48,-23.99,;44,-24.76,;42.67,-23.99,;42.67,-22.45,;41.34,-24.76,;40,-24,;38.67,-24.77,;37.34,-24,;36.01,-24.77,;34.67,-24,;34.67,-22.46,;36.01,-26.31,;34.68,-27.08,;33.34,-26.32,;37.35,-27.08,;37.36,-28.62,;36.03,-29.39,;38.68,-26.3,;49.33,-21.68,;49.34,-20.14,;50.66,-22.46,;51.99,-21.7,;53.32,-22.48,;53.31,-24.02,;51.97,-24.78,;50.65,-24.01,;54.64,-24.8,;55.98,-24.04,;55.99,-22.5,;57.31,-24.82,;58.65,-24.06,;59.98,-24.83,;59.2,-26.15,;58.44,-27.47,;60.74,-26.16,;62.28,-26.16,;60.33,-27.64,;61.31,-24.07,;61.32,-22.54,;62.65,-21.78,;63.99,-22.56,;65.33,-21.8,;65.34,-20.26,;63.98,-24.1,;65.31,-24.88,;66.65,-24.12,;62.64,-24.86,)| Show InChI InChI=1S/C41H56N2O9/c1-27(2)41(26-42,29-10-19-34(46-4)35(25-29)47-5)22-21-39(45)52-33-17-13-31(14-18-33)43(3)30-11-15-32(16-12-30)51-38(44)20-9-28-23-36(48-6)40(50-8)37(24-28)49-7/h9-10,19-20,23-25,27,30-33H,11-18,21-22H2,1-8H3/b20-9+/t30-,31-,32-,33-,41?	PDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	140	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ di Firenze Curated by ChEMBL					Assay Description Inhibition of P-glycoprotein in human doxorubicin-resistant K562 cells assessed as half maximal increase of pirarubicin accumulation by spectrofluoro...				Bioorg Med Chem 21: 456-65 (2013) Article DOI: 10.1016/j.bmc.2012.11.019 BindingDB Entry DOI: 10.7270/Q2ST7SQM
					More data for this Ligand-Target Pair
ATP-dependent translocase ABCB1 (Homo sapiens (Human))	BDBM50489321 (CHEMBL2316436) Show SMILES [H][C@@]1(CC[C@@H](CC1)OC(=O)\C=C\c1cc(OC)c(OC)c(OC)c1)N(C)[C@@H]1CC[C@@H](CC1)OC(=O)C1c2ccccc2-c2ccccc12 |r,wU:26.27,4.7,29.34,1.0,(46.78,-11.04,;46.79,-12.58,;45.46,-11.8,;44.13,-12.58,;44.13,-14.12,;45.46,-14.88,;46.79,-14.12,;42.8,-14.89,;41.46,-14.13,;41.46,-12.58,;40.13,-14.9,;38.79,-14.13,;37.46,-14.9,;36.12,-14.13,;34.79,-14.9,;33.46,-14.13,;33.45,-12.59,;34.79,-16.44,;33.46,-17.22,;32.12,-16.45,;36.14,-17.21,;36.15,-18.75,;34.81,-19.53,;37.46,-16.44,;48.13,-11.81,;48.13,-10.27,;49.46,-12.59,;49.45,-14.14,;50.77,-14.91,;52.11,-14.15,;52.12,-12.61,;50.79,-11.83,;53.44,-14.93,;54.78,-14.17,;54.79,-12.63,;56.06,-15.03,;57.51,-14.49,;58.07,-13.07,;59.58,-12.85,;60.54,-14.05,;59.97,-15.48,;58.45,-15.7,;57.61,-16.98,;57.99,-18.46,;56.9,-19.54,;55.41,-19.13,;55.03,-17.63,;56.13,-16.56,)| Show InChI InChI=1S/C39H45NO7/c1-40(26-14-18-28(19-15-26)46-36(41)22-13-25-23-34(43-2)38(45-4)35(24-25)44-3)27-16-20-29(21-17-27)47-39(42)37-32-11-7-5-9-30(32)31-10-6-8-12-33(31)37/h5-13,22-24,26-29,37H,14-21H2,1-4H3/b22-13+/t26-,27-,28-,29+	PDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	150	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ di Firenze Curated by ChEMBL					Assay Description Inhibition of P-glycoprotein in human doxorubicin-resistant K562 cells assessed as half maximal increase of pirarubicin accumulation by spectrofluoro...				Bioorg Med Chem 21: 456-65 (2013) Article DOI: 10.1016/j.bmc.2012.11.019 BindingDB Entry DOI: 10.7270/Q2ST7SQM
					More data for this Ligand-Target Pair
ATP-dependent translocase ABCB1 (Homo sapiens (Human))	BDBM50489322 (CHEMBL2316431) Show SMILES [H][C@]1(CC[C@@H](CC1)OC(=O)\C=C\c1cc(OC)c(OC)c(OC)c1)N(C)[C@@H]1CC[C@@H](CC1)OC(=O)CCC(C#N)(C(C)C)c1ccc(OC)c(OC)c1 |r,wU:26.27,29.34,1.0,wD:4.7,(16.1,-30.85,;16.11,-32.39,;16.11,-33.93,;14.79,-34.69,;13.46,-33.93,;13.46,-32.39,;14.79,-31.61,;12.12,-34.7,;10.79,-33.93,;10.79,-32.39,;9.46,-34.7,;8.12,-33.94,;6.79,-34.71,;5.46,-33.94,;4.12,-34.71,;2.79,-33.94,;2.79,-32.4,;4.13,-36.25,;2.79,-37.02,;1.45,-36.26,;5.47,-37.02,;5.48,-38.56,;4.15,-39.33,;6.8,-36.24,;17.45,-31.62,;17.46,-30.08,;18.78,-32.4,;18.77,-33.95,;20.09,-34.72,;21.43,-33.96,;21.44,-32.42,;20.11,-31.64,;22.76,-34.74,;24.1,-33.98,;24.11,-32.44,;25.43,-34.76,;26.77,-34,;28.09,-34.77,;27.32,-36.09,;26.56,-37.41,;28.86,-36.1,;30.4,-36.1,;28.45,-37.58,;29.43,-34.01,;29.44,-32.48,;30.77,-31.72,;32.11,-32.5,;33.45,-31.74,;33.46,-30.2,;32.1,-34.04,;33.43,-34.82,;34.77,-34.06,;30.76,-34.8,)| Show InChI InChI=1S/C41H56N2O9/c1-27(2)41(26-42,29-10-19-34(46-4)35(25-29)47-5)22-21-39(45)52-33-17-13-31(14-18-33)43(3)30-11-15-32(16-12-30)51-38(44)20-9-28-23-36(48-6)40(50-8)37(24-28)49-7/h9-10,19-20,23-25,27,30-33H,11-18,21-22H2,1-8H3/b20-9+/t30-,31-,32+,33+,41?	PDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	150	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ di Firenze Curated by ChEMBL					Assay Description Inhibition of P-glycoprotein in human doxorubicin-resistant K562 cells assessed as half maximal increase of pirarubicin accumulation by spectrofluoro...				Bioorg Med Chem 21: 456-65 (2013) Article DOI: 10.1016/j.bmc.2012.11.019 BindingDB Entry DOI: 10.7270/Q2ST7SQM
					More data for this Ligand-Target Pair
ATP-dependent translocase ABCB1 (Homo sapiens (Human))	BDBM50497443 (CHEMBL3339299) Show SMILES COc1cc(\C=C\C(=O)OCCCN(C)CCCCCOC(=O)c2c3ccccc3cc3ccccc23)cc(OC)c1OC Show InChI InChI=1S/C36H41NO7/c1-37(20-12-22-43-33(38)18-17-26-23-31(40-2)35(42-4)32(24-26)41-3)19-10-5-11-21-44-36(39)34-29-15-8-6-13-27(29)25-28-14-7-9-16-30(28)34/h6-9,13-18,23-25H,5,10-12,19-22H2,1-4H3/b18-17+	PDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	170	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ di Firenze Curated by ChEMBL					Assay Description Modulatory activity at P-gp assessed as doxorubicin IC50 in human K562/DOX cells at 3 uM after 72 hrs by MTT assay (Rvb doxorubicin alone IC50 = 2.00...				Eur J Med Chem 87: 398-412 (2014) Article DOI: 10.1016/j.ejmech.2014.09.084 BindingDB Entry DOI: 10.7270/Q2H41VF6
					More data for this Ligand-Target Pair
ATP-dependent translocase ABCB1 (Homo sapiens (Human))	BDBM50489309 (CHEMBL2316435) Show SMILES [H][C@]1(CC[C@@H](CC1)OC(=O)\C=C\c1cc(OC)c(OC)c(OC)c1)N(C)[C@@H]1CC[C@@H](CC1)OC(=O)C1c2ccccc2-c2ccccc12 |r,wU:26.27,29.34,1.0,wD:4.7,(16.52,-12.09,;16.53,-13.63,;16.53,-15.17,;15.2,-15.94,;13.87,-15.17,;13.87,-13.63,;15.2,-12.85,;12.54,-15.95,;11.21,-15.18,;11.2,-13.64,;9.87,-15.95,;8.54,-15.18,;7.2,-15.95,;5.87,-15.18,;4.54,-15.95,;3.2,-15.18,;3.2,-13.64,;4.54,-17.5,;3.2,-18.27,;1.86,-17.5,;5.88,-18.26,;5.89,-19.8,;4.56,-20.58,;7.21,-17.49,;17.87,-12.86,;17.88,-11.32,;19.2,-13.64,;19.19,-15.19,;20.51,-15.97,;21.86,-15.2,;21.86,-13.66,;20.53,-12.88,;23.19,-15.98,;24.53,-15.22,;24.54,-13.68,;25.81,-16.08,;27.25,-15.54,;27.81,-14.12,;29.33,-13.9,;30.28,-15.1,;29.71,-16.53,;28.2,-16.75,;27.35,-18.03,;27.73,-19.51,;26.64,-20.59,;25.15,-20.18,;24.77,-18.69,;25.87,-17.61,)| Show InChI InChI=1S/C39H45NO7/c1-40(26-14-18-28(19-15-26)46-36(41)22-13-25-23-34(43-2)38(45-4)35(24-25)44-3)27-16-20-29(21-17-27)47-39(42)37-32-11-7-5-9-30(32)31-10-6-8-12-33(31)37/h5-13,22-24,26-29,37H,14-21H2,1-4H3/b22-13+/t26-,27-,28+,29+	PDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	180	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ di Firenze Curated by ChEMBL					Assay Description Inhibition of P-glycoprotein in human doxorubicin-resistant K562 cells assessed as half maximal increase of pirarubicin accumulation by spectrofluoro...				Bioorg Med Chem 21: 456-65 (2013) Article DOI: 10.1016/j.bmc.2012.11.019 BindingDB Entry DOI: 10.7270/Q2ST7SQM
					More data for this Ligand-Target Pair
ATP-dependent translocase ABCB1 (Homo sapiens (Human))	BDBM50497442 (CHEMBL3339301) Show SMILES COc1cc(\C=C\C(=O)OCCCCN(C)CCCCOC(=O)c2c3ccccc3cc3ccccc23)cc(OC)c1OC Show InChI InChI=1S/C36H41NO7/c1-37(19-9-11-21-43-33(38)18-17-26-23-31(40-2)35(42-4)32(24-26)41-3)20-10-12-22-44-36(39)34-29-15-7-5-13-27(29)25-28-14-6-8-16-30(28)34/h5-8,13-18,23-25H,9-12,19-22H2,1-4H3/b18-17+	PDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	230	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ di Firenze Curated by ChEMBL					Assay Description Modulatory activity at P-gp assessed as doxorubicin IC50 in human K562/DOX cells at 1 uM after 72 hrs by MTT assay (Rvb doxorubicin alone IC50 = 2.00...				Eur J Med Chem 87: 398-412 (2014) Article DOI: 10.1016/j.ejmech.2014.09.084 BindingDB Entry DOI: 10.7270/Q2H41VF6
					More data for this Ligand-Target Pair
ATP-dependent translocase ABCB1 (Homo sapiens (Human))	BDBM50489311 (CHEMBL2316429) Show SMILES [H][C@]1(CC[C@@H](CC1)OC(=O)\C=C\c1cc(OC)c(OC)c(OC)c1)N(C)[C@H]1CC[C@@H](CC1)OC(=O)CCC(C#N)(C(C)C)c1ccc(OC)c(OC)c1 |r,wU:26.27,1.0,wD:4.7,29.34,(15.6,-22.76,;15.62,-24.3,;15.62,-25.84,;14.29,-26.6,;12.96,-25.84,;12.96,-24.3,;14.29,-23.52,;11.63,-26.61,;10.29,-25.84,;10.29,-24.3,;8.96,-26.62,;7.62,-25.85,;6.29,-26.62,;4.96,-25.85,;3.63,-26.62,;2.28,-25.85,;2.28,-24.31,;3.63,-28.16,;2.29,-28.93,;.95,-28.17,;4.97,-28.93,;4.98,-30.47,;3.65,-31.24,;6.3,-28.15,;16.95,-23.53,;16.96,-21.99,;18.28,-24.31,;19.61,-23.55,;20.94,-24.33,;20.93,-25.87,;19.59,-26.63,;18.27,-25.86,;22.26,-26.65,;23.6,-25.89,;23.61,-24.35,;24.93,-26.67,;26.27,-25.91,;27.6,-26.68,;26.83,-28,;26.06,-29.32,;28.36,-28.01,;29.9,-28.01,;27.95,-29.5,;28.94,-25.93,;28.94,-24.4,;30.27,-23.63,;31.61,-24.41,;32.95,-23.65,;32.96,-22.11,;31.6,-25.95,;32.93,-26.73,;34.27,-25.97,;30.26,-26.71,)| Show InChI InChI=1S/C41H56N2O9/c1-27(2)41(26-42,29-10-19-34(46-4)35(25-29)47-5)22-21-39(45)52-33-17-13-31(14-18-33)43(3)30-11-15-32(16-12-30)51-38(44)20-9-28-23-36(48-6)40(50-8)37(24-28)49-7/h9-10,19-20,23-25,27,30-33H,11-18,21-22H2,1-8H3/b20-9+/t30-,31-,32+,33-,41?	PDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	240	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ di Firenze Curated by ChEMBL					Assay Description Inhibition of P-glycoprotein in human doxorubicin-resistant K562 cells assessed as half maximal increase of pirarubicin accumulation by spectrofluoro...				Bioorg Med Chem 21: 456-65 (2013) Article DOI: 10.1016/j.bmc.2012.11.019 BindingDB Entry DOI: 10.7270/Q2ST7SQM
					More data for this Ligand-Target Pair
ATP-dependent translocase ABCB1 (Homo sapiens (Human))	BDBM50489301 (CHEMBL2316444) Show SMILES [H][C@@]1(CC[C@@H](CC1)OC(=O)C#Cc1cc(OC)c(OC)c(OC)c1)N(C)[C@@H]1CC[C@@H](CC1)OC(=O)C1c2ccccc2-c2ccccc12 |r,wU:26.27,4.7,29.34,1.0,(53.54,-10.33,;53.56,-11.87,;52.23,-11.09,;50.9,-11.87,;50.9,-13.41,;52.23,-14.17,;53.56,-13.41,;49.56,-14.18,;48.23,-13.42,;48.23,-11.87,;46.9,-14.19,;45.56,-14.97,;44.23,-15.74,;42.9,-14.98,;41.57,-15.75,;40.24,-14.99,;40.23,-13.45,;41.58,-17.29,;40.25,-18.07,;38.91,-17.31,;42.93,-18.06,;42.94,-19.6,;41.62,-20.38,;44.25,-17.28,;54.89,-11.1,;54.9,-9.56,;56.23,-11.88,;56.21,-13.43,;57.54,-14.2,;58.88,-13.44,;58.88,-11.9,;57.55,-11.12,;60.21,-14.22,;61.54,-13.46,;61.56,-11.92,;62.87,-14.24,;64.29,-13.62,;64.77,-12.17,;66.27,-11.86,;67.3,-13.01,;66.81,-14.46,;65.31,-14.77,;64.53,-16.1,;65,-17.56,;63.97,-18.69,;62.46,-18.36,;62,-16.9,;63.04,-15.77,)| Show InChI InChI=1S/C39H43NO7/c1-40(26-14-18-28(19-15-26)46-36(41)22-13-25-23-34(43-2)38(45-4)35(24-25)44-3)27-16-20-29(21-17-27)47-39(42)37-32-11-7-5-9-30(32)31-10-6-8-12-33(31)37/h5-12,23-24,26-29,37H,14-21H2,1-4H3/t26-,27-,28-,29+	PDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	290	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ di Firenze Curated by ChEMBL					Assay Description Inhibition of P-glycoprotein in human doxorubicin-resistant K562 cells assessed as half maximal increase of pirarubicin accumulation by spectrofluoro...				Bioorg Med Chem 21: 456-65 (2013) Article DOI: 10.1016/j.bmc.2012.11.019 BindingDB Entry DOI: 10.7270/Q2ST7SQM
					More data for this Ligand-Target Pair
ATP-dependent translocase ABCB1 (Homo sapiens (Human))	BDBM50497441 (CHEMBL3339300) Show SMILES COc1cc(\C=C\C(=O)OCCCCCN(C)CCCOC(=O)c2c3ccccc3cc3ccccc23)cc(OC)c1OC Show InChI InChI=1S/C36H41NO7/c1-37(19-10-5-11-21-43-33(38)18-17-26-23-31(40-2)35(42-4)32(24-26)41-3)20-12-22-44-36(39)34-29-15-8-6-13-27(29)25-28-14-7-9-16-30(28)34/h6-9,13-18,23-25H,5,10-12,19-22H2,1-4H3/b18-17+	PDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	300	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ di Firenze Curated by ChEMBL					Assay Description Modulatory activity at P-gp assessed as doxorubicin IC50 in human K562/DOX cells at 0.1 uM after 72 hrs by MTT assay (Rvb doxorubicin alone IC50 = 2....				Eur J Med Chem 87: 398-412 (2014) Article DOI: 10.1016/j.ejmech.2014.09.084 BindingDB Entry DOI: 10.7270/Q2H41VF6
					More data for this Ligand-Target Pair

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