Compile Data Set for Download or QSAR
Found 3449 Enz. Inhib. hit(s) with Target = 'ATP-dependent translocase ABCB1'
TargetATP-dependent translocase ABCB1(Homo sapiens (Human))
Chang Gung Memorial Hospital

Curated by ChEMBL
LigandPNGBDBM50201796(CHEBI:5677 | Hernandezine)
Show SMILES COc1ccc2C[C@@H]3N(C)CCc4c(OC)c(OC)c(OC)c(Oc5cc6[C@H](Cc7ccc(Oc1c2)cc7)N(C)CCc6cc5OC)c34
Show InChI InChI=1S/C39H44N2O7/c1-40-16-14-25-21-32(43-4)34-22-28(25)29(40)18-23-8-11-26(12-9-23)47-33-20-24(10-13-31(33)42-3)19-30-35-27(15-17-41(30)2)36(44-5)38(45-6)39(46-7)37(35)48-34/h8-13,20-22,29-30H,14-19H2,1-7H3/t29-,30-/m0/s1
Affinity DataKi:  20nMAssay Description:Binding affinity to Vanadate-sensitive ABCB1 (unknown origin)More data for this Ligand-Target Pair
TargetATP-dependent translocase ABCB1(Homo sapiens (Human))
Chang Gung Memorial Hospital

Curated by ChEMBL
LigandPNGBDBM50022815((3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-33...)
Show SMILES CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C
Show InChI InChI=1S/C62H111N11O12/c1-25-27-28-40(15)52(75)51-56(79)65-43(26-2)58(81)67(18)33-48(74)68(19)44(29-34(3)4)55(78)66-49(38(11)12)61(84)69(20)45(30-35(5)6)54(77)63-41(16)53(76)64-42(17)57(80)70(21)46(31-36(7)8)59(82)71(22)47(32-37(9)10)60(83)72(23)50(39(13)14)62(85)73(51)24/h25,27,34-47,49-52,75H,26,28-33H2,1-24H3,(H,63,77)(H,64,76)(H,65,79)(H,66,78)/b27-25+/t40-,41+,42-,43+,44+,45+,46+,47+,49+,50+,51+,52-/m1/s1
Affinity DataKi:  20nMAssay Description:TP_TRANSPORTER: inhibition of Verapamil stimulated ATP hydrolysis in membranes from MDR1-expressing Sf9 cellsMore data for this Ligand-Target Pair
TargetATP-dependent translocase ABCB1(Homo sapiens (Human))
Chang Gung Memorial Hospital

Curated by ChEMBL
LigandPNGBDBM50206310(5-Methoxy-9-oxo-9,10-dihydro-acridine-4-carboxylic...)
Show SMILES COc1cc2CCN(CCc3ccc(NC(=O)c4cccc5c4[nH]c4c(OC)cccc4c5=O)cc3)Cc2cc1OC
Show InChI InChI=1S/C34H33N3O5/c1-40-28-9-5-7-26-32(28)36-31-25(33(26)38)6-4-8-27(31)34(39)35-24-12-10-21(11-13-24)14-16-37-17-15-22-18-29(41-2)30(42-3)19-23(22)20-37/h4-13,18-19H,14-17,20H2,1-3H3,(H,35,39)(H,36,38)
Affinity DataKi:  40nMAssay Description:TP_TRANSPORTER: transepithelial transport of digoxin (basal to apical) in Caco-2 cellsMore data for this Ligand-Target Pair
TargetATP-dependent translocase ABCB1(Homo sapiens (Human))
Chang Gung Memorial Hospital

Curated by ChEMBL
LigandPNGBDBM50012278((2ALPHA,2''BETA,3BETA,4ALPHA,5BETA)-VINCALEUKOBLAS...)
Show SMILES CC[C@]1(O)C[C@@H]2CN(C1)CCc1c([nH]c3ccccc13)[C@@](C2)(C(=O)OC)c1cc2c(cc1OC)N(C)[C@@H]1[C@]22CCN3CC=C[C@](CC)([C@@H]23)[C@@H](OC(C)=O)[C@]1(O)C(=O)OC
Show InChI InChI=1S/C46H58N4O9/c1-8-42(54)23-28-24-45(40(52)57-6,36-30(15-19-49(25-28)26-42)29-13-10-11-14-33(29)47-36)32-21-31-34(22-35(32)56-5)48(4)38-44(31)17-20-50-18-12-16-43(9-2,37(44)50)39(59-27(3)51)46(38,55)41(53)58-7/h10-14,16,21-22,28,37-39,47,54-55H,8-9,15,17-20,23-26H2,1-7H3/t28-,37-,38+,39+,42-,43+,44+,45-,46-/m0/s1
Affinity DataKi:  100nMAssay Description:High affinity constant at binding site of human P-Glycoprotein (P-gp) in two-affinity modelMore data for this Ligand-Target Pair
TargetATP-dependent translocase ABCB1(Homo sapiens (Human))
Chang Gung Memorial Hospital

Curated by ChEMBL
LigandPNGBDBM20607((2-{4-[(1Z)-1,2-diphenylbut-1-en-1-yl]phenoxy}ethy...)
Show SMILES CC\C(=C(/c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1
Show InChI InChI=1S/C26H29NO/c1-4-25(21-11-7-5-8-12-21)26(22-13-9-6-10-14-22)23-15-17-24(18-16-23)28-20-19-27(2)3/h5-18H,4,19-20H2,1-3H3/b26-25-
Affinity DataKi:  100nMAssay Description:Concentration giving half of the maximal ATPase activity calculated for the high-affinity binding site of the CHO P-Glycoprotein (P-gp) in two-affini...More data for this Ligand-Target Pair
TargetATP-dependent translocase ABCB1(Homo sapiens (Human))
Chang Gung Memorial Hospital

Curated by ChEMBL
LigandPNGBDBM50121978(2-(6-Amino-3-imino-3H-xanthen-9-yl)-benzoic acid m...)
Show SMILES COC(=O)c1ccccc1-c1c2ccc(N)cc2oc2cc(=N)ccc12
Show InChI InChI=1S/C21H16N2O3/c1-25-21(24)15-5-3-2-4-14(15)20-16-8-6-12(22)10-18(16)26-19-11-13(23)7-9-17(19)20/h2-11,22H,23H2,1H3
Affinity DataKi:  100nMAssay Description:High affinity constant at binding site of human P-Glycoprotein (P-gp) in two-affinity modelMore data for this Ligand-Target Pair
TargetATP-dependent translocase ABCB1(Homo sapiens (Human))
Chang Gung Memorial Hospital

Curated by ChEMBL
LigandPNGBDBM50017712((-)-reserpine | (3beta,16beta,17alpha,18beta,20alp...)
Show SMILES CO[C@H]1[C@@H](C[C@@H]2CN3CCc4c([nH]c5cc(OC)ccc45)[C@H]3C[C@@H]2[C@@H]1C(=O)OC)OC(=O)c1cc(OC)c(OC)c(OC)c1
Show InChI InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3/t18-,22+,24-,27-,28+,31+/m1/s1
Affinity DataKi:  100nMAssay Description:Concentration giving half of the maximal ATPase activity calculated for the high-affinity binding site of the CHO P-Glycoprotein (P-gp) in two-affini...More data for this Ligand-Target Pair
TargetATP-dependent translocase ABCB1(Homo sapiens (Human))
Chang Gung Memorial Hospital

Curated by ChEMBL
LigandPNGBDBM50115973(CHEMBL3612151)
Show SMILES CCN(CC)CCCn1c(=O)\c(=C\c2cc(OC)c(OC)c(OC)c2)s\c1=C1\C(=O)Nc2ccc(F)cc12
Show InChI InChI=1S/C28H32FN3O5S/c1-6-31(7-2)11-8-12-32-27(34)23(15-17-13-21(35-3)25(37-5)22(14-17)36-4)38-28(32)24-19-16-18(29)9-10-20(19)30-26(24)33/h9-10,13-16H,6-8,11-12H2,1-5H3,(H,30,33)/b23-15-,28-24+
Affinity DataKi:  120nMAssay Description:Inhibition of P-glycoprotein in human drug-resistant K562/ADR cells assessed as reduction in P-gp mediated rhodamine 123 efflux by spectrofluorometryMore data for this Ligand-Target Pair
TargetATP-dependent translocase ABCB1(Homo sapiens (Human))
Chang Gung Memorial Hospital

Curated by ChEMBL
LigandPNGBDBM50115974(CHEMBL3612170)
Show SMILES CCN(CC)CCCn1c(=O)\c(=C\c2cc(OC)c(OC)c(OC)c2)s\c1=C1/C(=O)Nc2ccc(F)cc12
Show InChI InChI=1S/C28H32FN3O5S/c1-6-31(7-2)11-8-12-32-27(34)23(15-17-13-21(35-3)25(37-5)22(14-17)36-4)38-28(32)24-19-16-18(29)9-10-20(19)30-26(24)33/h9-10,13-16H,6-8,11-12H2,1-5H3,(H,30,33)/b23-15-,28-24-
Affinity DataKi:  120nMAssay Description:Inhibition of P-glycoprotein in human drug-resistant K562/ADR cells assessed as reduction in P-gp mediated rhodamine 123 efflux by spectrofluorometryMore data for this Ligand-Target Pair
TargetATP-dependent translocase ABCB1(Homo sapiens (Human))
Chang Gung Memorial Hospital

Curated by ChEMBL
LigandPNGBDBM50153727(CHEMBL3774695)
Show SMILES CC(=O)O[C@H]1CC[C@](C)(O)[C@@]23OC(C)(C)[C@@H]([C@H]2OC(=O)c2cccnc2)[C@H](OC(=O)\C=C\c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@]13C
Show InChI InChI=1S/C39H41NO10/c1-24(41)46-28-20-21-37(4,45)39-32(48-35(44)27-17-12-22-40-23-27)30(36(2,3)50-39)31(47-29(42)19-18-25-13-8-6-9-14-25)33(38(28,39)5)49-34(43)26-15-10-7-11-16-26/h6-19,22-23,28,30-33,45H,20-21H2,1-5H3/b19-18+/t28-,30+,31-,32+,33-,37-,38-,39-/m0/s1
Affinity DataKi:  130nMAssay Description:Inhibition of human MDR1 expressed in mouse NIH/3T3 cells assessed as inhibition of daunomycin efflux incubated for 30 mins by flow cytometryMore data for this Ligand-Target Pair
TargetATP-dependent translocase ABCB1(Homo sapiens (Human))
Chang Gung Memorial Hospital

Curated by ChEMBL
LigandPNGBDBM50390978(VALSPODAR)
Show SMILES C\C=C\C[C@@H](C)C(=O)[C@@H]1N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C(=O)[C@@H](NC1=O)C(C)C)C(C)C
Show InChI InChI=1S/C63H111N11O12/c1-26-27-28-41(16)53(76)52-57(80)67-49(38(10)11)61(84)68(19)33-48(75)69(20)44(29-34(2)3)56(79)66-50(39(12)13)62(85)70(21)45(30-35(4)5)55(78)64-42(17)54(77)65-43(18)58(81)71(22)46(31-36(6)7)59(82)72(23)47(32-37(8)9)60(83)73(24)51(40(14)15)63(86)74(52)25/h26-27,34-47,49-52H,28-33H2,1-25H3,(H,64,78)(H,65,77)(H,66,79)(H,67,80)/b27-26+/t41-,42+,43-,44+,45+,46+,47+,49+,50+,51+,52+/m1/s1
Affinity DataKi:  134nMAssay Description:TP_TRANSPORTER: inhibition of ATPase activity (Verapamil) in P-gp-MRP-16-Protein A complexMore data for this Ligand-Target Pair
TargetATP-dependent translocase ABCB1(Homo sapiens (Human))
Chang Gung Memorial Hospital

Curated by ChEMBL
LigandPNGBDBM50153737(CHEMBL3774786)
Show SMILES CC(=O)O[C@H]1CC[C@](C)(O)[C@@]23OC(C)(C)[C@@H]([C@H]2OC(=O)CCC(=O)N(C2CCCCC2)C(=O)NC2CCCCC2)[C@H](OC(=O)\C=C\c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@]13C
Show InChI InChI=1S/C50H64N2O12/c1-32(53)60-37-30-31-48(4,59)50-43(62-40(56)29-27-38(54)52(36-24-16-9-17-25-36)46(58)51-35-22-14-8-15-23-35)41(47(2,3)64-50)42(61-39(55)28-26-33-18-10-6-11-19-33)44(49(37,50)5)63-45(57)34-20-12-7-13-21-34/h6-7,10-13,18-21,26,28,35-37,41-44,59H,8-9,14-17,22-25,27,29-31H2,1-5H3,(H,51,58)/b28-26+/t37-,41+,42-,43+,44-,48-,49-,50-/m0/s1
Affinity DataKi:  190nMAssay Description:Inhibition of human MDR1 expressed in mouse NIH/3T3 cells assessed as inhibition of daunomycin efflux incubated for 30 mins by flow cytometryMore data for this Ligand-Target Pair
TargetATP-dependent translocase ABCB1(Homo sapiens (Human))
Chang Gung Memorial Hospital

Curated by ChEMBL
LigandPNGBDBM21398(4-[4-(4-Chloro-phenyl)-4-hydroxy-piperidin-1-yl]-1...)
Show SMILES OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c1ccc(Cl)cc1
Show InChI InChI=1S/C21H23ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2
Affinity DataKi:  200nMAssay Description:High affinity constant at binding site of human P-Glycoprotein (P-gp) in two-affinity modelMore data for this Ligand-Target Pair
TargetATP-dependent translocase ABCB1(Homo sapiens (Human))
Chang Gung Memorial Hospital

Curated by ChEMBL
LigandPNGBDBM50420182(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
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
Affinity DataKi:  210nMAssay Description:TP_TRANSPORTER: inhibition of Hydroxydoxorubicin efflux in K562/Adr cellsMore data for this Ligand-Target Pair
TargetATP-dependent translocase ABCB1(Homo sapiens (Human))
Chang Gung Memorial Hospital

Curated by ChEMBL
LigandPNGBDBM50115977(CHEMBL3612153)
Show SMILES CCN(CC)CCCn1c(=O)\c(=C\c2cc(OC)c(OC)c(OC)c2)s\c1=C1\C(=O)Nc2ccc(Cl)cc12
Show InChI InChI=1S/C28H32ClN3O5S/c1-6-31(7-2)11-8-12-32-27(34)23(15-17-13-21(35-3)25(37-5)22(14-17)36-4)38-28(32)24-19-16-18(29)9-10-20(19)30-26(24)33/h9-10,13-16H,6-8,11-12H2,1-5H3,(H,30,33)/b23-15-,28-24+
Affinity DataKi:  220nMAssay Description:Inhibition of P-glycoprotein in human drug-resistant K562/ADR cells assessed as reduction in P-gp mediated rhodamine 123 efflux by spectrofluorometryMore data for this Ligand-Target Pair
TargetATP-dependent translocase ABCB1(Homo sapiens (Human))
Chang Gung Memorial Hospital

Curated by ChEMBL
LigandPNGBDBM50115978(CHEMBL3612172)
Show SMILES CCN(CC)CCCn1c(=O)\c(=C\c2cc(OC)c(OC)c(OC)c2)s\c1=C1/C(=O)Nc2ccc(Cl)cc12
Show InChI InChI=1S/C28H32ClN3O5S/c1-6-31(7-2)11-8-12-32-27(34)23(15-17-13-21(35-3)25(37-5)22(14-17)36-4)38-28(32)24-19-16-18(29)9-10-20(19)30-26(24)33/h9-10,13-16H,6-8,11-12H2,1-5H3,(H,30,33)/b23-15-,28-24-
Affinity DataKi:  220nMAssay Description:Inhibition of P-glycoprotein in human drug-resistant K562/ADR cells assessed as reduction in P-gp mediated rhodamine 123 efflux by spectrofluorometryMore data for this Ligand-Target Pair
TargetATP-dependent translocase ABCB1(Homo sapiens (Human))
Chang Gung Memorial Hospital

Curated by ChEMBL
LigandPNGBDBM50153735(CHEMBL3774970)
Show SMILES COC(=O)CCC(=O)O[C@@H]1[C@H]2[C@H](OC(=O)\C=C\c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@]3(C)[C@H](CC[C@](C)(O)[C@@]13OC2(C)C)OC(C)=O
Show InChI InChI=1S/C38H44O12/c1-23(39)46-26-21-22-36(4,44)38-32(48-29(42)20-19-27(40)45-6)30(35(2,3)50-38)31(47-28(41)18-17-24-13-9-7-10-14-24)33(37(26,38)5)49-34(43)25-15-11-8-12-16-25/h7-18,26,30-33,44H,19-22H2,1-6H3/b18-17+/t26-,30+,31-,32+,33-,36-,37-,38-/m0/s1
Affinity DataKi:  230nMAssay Description:Inhibition of human MDR1 expressed in mouse NIH/3T3 cells assessed as inhibition of daunomycin efflux incubated for 30 mins by flow cytometryMore data for this Ligand-Target Pair
TargetATP-dependent translocase ABCB1(Homo sapiens (Human))
Chang Gung Memorial Hospital

Curated by ChEMBL
LigandPNGBDBM50153725(CHEMBL3775153)
Show SMILES CC(=O)O[C@H]1CC[C@](C)(O)[C@@]23OC(C)(C)[C@@H]([C@H]2OC(=O)C2CC2)[C@H](OC(=O)\C=C\c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@]13C
Show InChI InChI=1S/C37H42O10/c1-22(38)43-26-20-21-35(4,42)37-30(45-33(41)25-17-18-25)28(34(2,3)47-37)29(44-27(39)19-16-23-12-8-6-9-13-23)31(36(26,37)5)46-32(40)24-14-10-7-11-15-24/h6-16,19,25-26,28-31,42H,17-18,20-21H2,1-5H3/b19-16+/t26-,28+,29-,30+,31-,35-,36-,37-/m0/s1
Affinity DataKi:  240nMAssay Description:Inhibition of human MDR1 expressed in mouse NIH/3T3 cells assessed as inhibition of daunomycin efflux incubated for 30 mins by flow cytometryMore data for this Ligand-Target Pair
TargetATP-dependent translocase ABCB1(Homo sapiens (Human))
Chang Gung Memorial Hospital

Curated by ChEMBL
LigandPNGBDBM50153733(CHEMBL3775128)
Show SMILES CC(=O)O[C@H]1CC[C@](C)(O)[C@@]23OC(C)(C)[C@@H]([C@H]2OC(=O)c2ccccc2)[C@H](OC(=O)\C=C/c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@]13C
Show InChI InChI=1S/C40H42O10/c1-25(41)46-29-23-24-38(4,45)40-33(48-35(43)27-17-11-7-12-18-27)31(37(2,3)50-40)32(47-30(42)22-21-26-15-9-6-10-16-26)34(39(29,40)5)49-36(44)28-19-13-8-14-20-28/h6-22,29,31-34,45H,23-24H2,1-5H3/b22-21-/t29-,31+,32-,33+,34-,38-,39-,40-/m0/s1
Affinity DataKi:  250nMAssay Description:Inhibition of human MDR1 expressed in mouse NIH/3T3 cells assessed as inhibition of daunomycin efflux incubated for 30 mins by flow cytometryMore data for this Ligand-Target Pair
TargetATP-dependent translocase ABCB1(Homo sapiens (Human))
Chang Gung Memorial Hospital

Curated by ChEMBL
LigandPNGBDBM50153736(CHEMBL3775201)
Show SMILES CCOC(=O)CCC(=O)O[C@@H]1[C@H]2[C@H](OC(=O)\C=C\c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@]3(C)[C@H](CC[C@](C)(O)[C@@]13OC2(C)C)OC(C)=O
Show InChI InChI=1S/C39H46O12/c1-7-46-28(41)20-21-30(43)49-33-31-32(48-29(42)19-18-25-14-10-8-11-15-25)34(50-35(44)26-16-12-9-13-17-26)38(6)27(47-24(2)40)22-23-37(5,45)39(33,38)51-36(31,3)4/h8-19,27,31-34,45H,7,20-23H2,1-6H3/b19-18+/t27-,31+,32-,33+,34-,37-,38-,39-/m0/s1
Affinity DataKi:  260nMAssay Description:Inhibition of human MDR1 expressed in mouse NIH/3T3 cells assessed as inhibition of daunomycin efflux incubated for 30 mins by flow cytometryMore data for this Ligand-Target Pair
TargetATP-dependent translocase ABCB1(Homo sapiens (Human))
Chang Gung Memorial Hospital

Curated by ChEMBL
LigandPNGBDBM50153718(CHEMBL450532)
Show SMILES CC(=O)O[C@H]1CC[C@](C)(O)[C@@]23OC(C)(C)[C@@H]([C@H]2O)[C@H](OC(=O)\C=C\c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@]13C
Show InChI InChI=1S/C33H38O9/c1-20(34)39-23-18-19-31(4,38)33-27(36)25(30(2,3)42-33)26(40-24(35)17-16-21-12-8-6-9-13-21)28(32(23,33)5)41-29(37)22-14-10-7-11-15-22/h6-17,23,25-28,36,38H,18-19H2,1-5H3/b17-16+/t23-,25+,26-,27+,28-,31-,32-,33-/m0/s1
Affinity DataKi:  280nMAssay Description:Inhibition of human MDR1 expressed in mouse NIH/3T3 cells assessed as inhibition of daunomycin efflux incubated for 30 mins by flow cytometryMore data for this Ligand-Target Pair
TargetATP-dependent translocase ABCB1(Homo sapiens (Human))
Chang Gung Memorial Hospital

Curated by ChEMBL
LigandPNGBDBM50486029(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
Affinity DataKi:  280nMAssay Description:Competitive inhibition of P-gp overexpressed in human MDA435/LCC6MDR cells assessed as accumulation of doxorubicin by Dixon plot analysisMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetATP-dependent translocase ABCB1(Homo sapiens (Human))
Chang Gung Memorial Hospital

Curated by ChEMBL
LigandPNGBDBM50088574(CHEMBL3577218)
Show SMILES C[C@@H]1C[C@H](OC(=O)c2ccccc2)[C@H](OC(C)=O)[C@@]2(C)[C@H](C[C@@H]3[C@@H](ON4C(=O)CCC4=O)[C@]12OC3(C)C)OC(=O)c1ccccc1
Show InChI InChI=1S/C35H39NO10/c1-20-18-25(43-31(40)22-12-8-6-9-13-22)30(42-21(2)37)34(5)26(44-32(41)23-14-10-7-11-15-23)19-24-29(35(20,34)46-33(24,3)4)45-36-27(38)16-17-28(36)39/h6-15,20,24-26,29-30H,16-19H2,1-5H3/t20-,24-,25+,26+,29-,30+,34-,35-/m1/s1
Affinity DataKi:  290nMAssay Description:Inhibition of human MDR1 transfected in mouse NIH/3T3 MDR1-G185 cells assessed as reduction in daunomycin accumulation after 30 mins by flow cytometr...More data for this Ligand-Target Pair
TargetATP-dependent translocase ABCB1(Homo sapiens (Human))
Chang Gung Memorial Hospital

Curated by ChEMBL
LigandPNGBDBM50153719(CHEMBL499498)
Show SMILES CC(=O)O[C@@H]1[C@H]2[C@H](OC(=O)\C=C\c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@]3(C)[C@H](CC[C@](C)(O)[C@@]13OC2(C)C)OC(C)=O
Show InChI InChI=1S/C35H40O10/c1-21(36)41-25-19-20-33(5,40)35-29(42-22(2)37)27(32(3,4)45-35)28(43-26(38)18-17-23-13-9-7-10-14-23)30(34(25,35)6)44-31(39)24-15-11-8-12-16-24/h7-18,25,27-30,40H,19-20H2,1-6H3/b18-17+/t25-,27+,28-,29+,30-,33-,34-,35-/m0/s1
Affinity DataKi:  290nMAssay Description:Inhibition of human MDR1 expressed in mouse NIH/3T3 cells assessed as inhibition of daunomycin efflux incubated for 30 mins by flow cytometryMore data for this Ligand-Target Pair
TargetATP-dependent translocase ABCB1(Homo sapiens (Human))
Chang Gung Memorial Hospital

Curated by ChEMBL
LigandPNGBDBM50005628((S) Verapamil | (S)-5-((3,4-dimethoxyphenethyl)(me...)
Show SMILES COc1ccc(CCN(C)CCC[C@](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/t27-/m0/s1
Affinity DataKi:  300nMAssay Description:High affinity constant at binding site of human P-Glycoprotein (P-gp) in two-affinity modelMore data for this Ligand-Target Pair
TargetATP-dependent translocase ABCB1(Homo sapiens (Human))
Chang Gung Memorial Hospital

Curated by ChEMBL
LigandPNGBDBM50154916(CHEMBL3775786)
Show SMILES CC(=O)O[C@@H]1[C@H]2[C@H](OC(=O)\C=C\c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@]3(C)[C@H](CC[C@](C)(OC(=O)CN4CCOCC4)[C@@]13OC2(C)C)OC(C)=O
Show InChI InChI=1S/C41H49NO12/c1-26(43)49-30-19-20-39(5,53-32(46)25-42-21-23-48-24-22-42)41-35(50-27(2)44)33(38(3,4)54-41)34(51-31(45)18-17-28-13-9-7-10-14-28)36(40(30,41)6)52-37(47)29-15-11-8-12-16-29/h7-18,30,33-36H,19-25H2,1-6H3/b18-17+/t30-,33+,34-,35+,36-,39-,40-,41-/m0/s1
Affinity DataKi:  310nMAssay Description:Inhibition of human MDR1 expressed in mouse NIH/3T3 cells assessed as inhibition of daunomycin efflux incubated for 30 mins by flow cytometryMore data for this Ligand-Target Pair
TargetATP-dependent translocase ABCB1(Homo sapiens (Human))
Chang Gung Memorial Hospital

Curated by ChEMBL
LigandPNGBDBM50153721(CHEMBL3775788)
Show SMILES CC(=O)O[C@H]1CC[C@](C)(O)[C@@]23OC(C)(C)[C@@H]([C@H]2OC(=O)CBr)[C@H](OC(=O)\C=C\c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@]13C
Show InChI InChI=1S/C35H39BrO10/c1-21(37)42-24-18-19-33(4,41)35-29(44-26(39)20-36)27(32(2,3)46-35)28(43-25(38)17-16-22-12-8-6-9-13-22)30(34(24,35)5)45-31(40)23-14-10-7-11-15-23/h6-17,24,27-30,41H,18-20H2,1-5H3/b17-16+/t24-,27+,28-,29+,30-,33-,34-,35-/m0/s1
Affinity DataKi:  310nMAssay Description:Inhibition of human MDR1 expressed in mouse NIH/3T3 cells assessed as inhibition of daunomycin efflux incubated for 30 mins by flow cytometryMore data for this Ligand-Target Pair
TargetATP-dependent translocase ABCB1(Homo sapiens (Human))
Chang Gung Memorial Hospital

Curated by ChEMBL
LigandPNGBDBM50115972(CHEMBL3612169)
Show SMILES CCN(CC)CCCn1c(=O)\c(=C\c2cc(OC)c(OC)c(OC)c2)s\c1=C1/C(=O)Nc2ccc(C)cc12
Show InChI InChI=1S/C29H35N3O5S/c1-7-31(8-2)12-9-13-32-28(34)24(17-19-15-22(35-4)26(37-6)23(16-19)36-5)38-29(32)25-20-14-18(3)10-11-21(20)30-27(25)33/h10-11,14-17H,7-9,12-13H2,1-6H3,(H,30,33)/b24-17-,29-25-
Affinity DataKi:  320nMAssay Description:Inhibition of P-glycoprotein in human drug-resistant K562/ADR cells assessed as reduction in P-gp mediated rhodamine 123 efflux by spectrofluorometryMore data for this Ligand-Target Pair
TargetATP-dependent translocase ABCB1(Homo sapiens (Human))
Chang Gung Memorial Hospital

Curated by ChEMBL
LigandPNGBDBM50153723(CHEMBL3775488)
Show SMILES CCCC(=O)O[C@@H]1[C@H]2[C@H](OC(=O)\C=C\c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@]3(C)[C@H](CC[C@](C)(O)[C@@]13OC2(C)C)OC(C)=O
Show InChI InChI=1S/C37H44O10/c1-7-14-27(39)45-31-29-30(44-28(40)20-19-24-15-10-8-11-16-24)32(46-33(41)25-17-12-9-13-18-25)36(6)26(43-23(2)38)21-22-35(5,42)37(31,36)47-34(29,3)4/h8-13,15-20,26,29-32,42H,7,14,21-22H2,1-6H3/b20-19+/t26-,29+,30-,31+,32-,35-,36-,37-/m0/s1
Affinity DataKi:  320nMAssay Description:Inhibition of human MDR1 expressed in mouse NIH/3T3 cells assessed as inhibition of daunomycin efflux incubated for 30 mins by flow cytometryMore data for this Ligand-Target Pair
TargetATP-dependent translocase ABCB1(Homo sapiens (Human))
Chang Gung Memorial Hospital

Curated by ChEMBL
LigandPNGBDBM50115971(CHEMBL3612150)
Show SMILES CCN(CC)CCCn1c(=O)\c(=C\c2cc(OC)c(OC)c(OC)c2)s\c1=C1\C(=O)Nc2ccc(C)cc12
Show InChI InChI=1S/C29H35N3O5S/c1-7-31(8-2)12-9-13-32-28(34)24(17-19-15-22(35-4)26(37-6)23(16-19)36-5)38-29(32)25-20-14-18(3)10-11-21(20)30-27(25)33/h10-11,14-17H,7-9,12-13H2,1-6H3,(H,30,33)/b24-17-,29-25+
Affinity DataKi:  320nMAssay Description:Inhibition of P-glycoprotein in human drug-resistant K562/ADR cells assessed as reduction in P-gp mediated rhodamine 123 efflux by spectrofluorometryMore data for this Ligand-Target Pair
TargetATP-dependent translocase ABCB1(Homo sapiens (Human))
Chang Gung Memorial Hospital

Curated by ChEMBL
LigandPNGBDBM50486029(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
Affinity DataKi:  340nMAssay Description:Competitive inhibition of P-gp overexpressed in human MDA435/LCC6MDR cells assessed as accumulation of doxorubicin by Lineweaver-Burk plot analysisMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetATP-dependent translocase ABCB1(Homo sapiens (Human))
Chang Gung Memorial Hospital

Curated by ChEMBL
LigandPNGBDBM50353597(CHEMBL1829396)
Show SMILES CC(=O)OC[C@]12[C@H](C[C@@H]3[C@@H](OC(=O)c4ccccc4)[C@]1(OC3(C)C)[C@@](C)(O)C[C@H](OC(=O)c1ccccc1)[C@@H]2OC(C)=O)OC(=O)c1ccoc1
Show InChI InChI=1S/C38H40O13/c1-22(39)46-21-37-29(49-34(43)26-16-17-45-20-26)18-27-30(50-33(42)25-14-10-7-11-15-25)38(37,51-35(27,3)4)36(5,44)19-28(31(37)47-23(2)40)48-32(41)24-12-8-6-9-13-24/h6-17,20,27-31,44H,18-19,21H2,1-5H3/t27-,28+,29+,30-,31+,36+,37-,38+/m1/s1
Affinity DataKi:  340nMAssay Description:Inhibition of human MDR1 expressed in mouse NIH-3T3 cells assessed as daunomycin efflux after 30 mins by flow cytometryMore data for this Ligand-Target Pair
TargetATP-dependent translocase ABCB1(Homo sapiens (Human))
Chang Gung Memorial Hospital

Curated by ChEMBL
LigandPNGBDBM50022815((3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-33...)
Show SMILES CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C
Show InChI InChI=1S/C62H111N11O12/c1-25-27-28-40(15)52(75)51-56(79)65-43(26-2)58(81)67(18)33-48(74)68(19)44(29-34(3)4)55(78)66-49(38(11)12)61(84)69(20)45(30-35(5)6)54(77)63-41(16)53(76)64-42(17)57(80)70(21)46(31-36(7)8)59(82)71(22)47(32-37(9)10)60(83)72(23)50(39(13)14)62(85)73(51)24/h25,27,34-47,49-52,75H,26,28-33H2,1-24H3,(H,63,77)(H,64,76)(H,65,79)(H,66,78)/b27-25+/t40-,41+,42-,43+,44+,45+,46+,47+,49+,50+,51+,52-/m1/s1
Affinity DataKi:  350nMAssay Description:TP_TRANSPORTER: transepithelial transport of digoxin (basal to apical) in Caco-2 cellsMore data for this Ligand-Target Pair
TargetATP-dependent translocase ABCB1(Homo sapiens (Human))
Chang Gung Memorial Hospital

Curated by ChEMBL
LigandPNGBDBM50353602(CHEMBL1829522)
Show SMILES CC(=O)O[C@H]1[C@H](C[C@](C)(O)[C@]23OC(C)(C)[C@H](C[C@H](OC(=O)c4ccoc4)[C@]12C)[C@H]3OC(=O)c1ccccc1)OC(=O)c1ccccc1
Show InChI InChI=1S/C36H38O11/c1-21(37)43-29-26(44-30(38)22-12-8-6-9-13-22)19-34(4,41)36-28(46-31(39)23-14-10-7-11-15-23)25(33(2,3)47-36)18-27(35(29,36)5)45-32(40)24-16-17-42-20-24/h6-17,20,25-29,41H,18-19H2,1-5H3/t25-,26+,27+,28-,29+,34+,35-,36+/m1/s1
Affinity DataKi:  380nMAssay Description:Inhibition of human MDR1 expressed in mouse NIH-3T3 cells assessed as daunomycin efflux after 30 mins by flow cytometryMore data for this Ligand-Target Pair
TargetATP-dependent translocase ABCB1(Homo sapiens (Human))
Chang Gung Memorial Hospital

Curated by ChEMBL
LigandPNGBDBM50353600(CHEMBL1829520)
Show SMILES CC(=O)OC[C@]12[C@H](C[C@@H]3[C@@H](OC(=O)c4ccccc4)[C@]1(OC3(C)C)[C@@](C)(O)C[C@H](OC(C)=O)[C@@H]2OC(C)=O)OC(=O)c1ccccc1
Show InChI InChI=1S/C35H40O12/c1-20(36)42-19-34-27(45-30(39)23-13-9-7-10-14-23)17-25-28(46-31(40)24-15-11-8-12-16-24)35(34,47-32(25,4)5)33(6,41)18-26(43-21(2)37)29(34)44-22(3)38/h7-16,25-29,41H,17-19H2,1-6H3/t25-,26+,27+,28-,29+,33+,34-,35+/m1/s1
Affinity DataKi:  390nMAssay Description:Inhibition of human MDR1 expressed in mouse NIH-3T3 cells assessed as daunomycin efflux after 30 mins by flow cytometryMore data for this Ligand-Target Pair
TargetATP-dependent translocase ABCB1(Homo sapiens (Human))
Chang Gung Memorial Hospital

Curated by ChEMBL
LigandPNGBDBM50485592(CHEMBL350445)
Show SMILES O[C@@H](COc1cccc2ncccc12)CN1CCN(CC1)C(=O)C(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C30H31N3O3/c34-25(22-36-28-15-7-14-27-26(28)13-8-16-31-27)21-32-17-19-33(20-18-32)30(35)29(23-9-3-1-4-10-23)24-11-5-2-6-12-24/h1-16,25,29,34H,17-22H2/t25-/m1/s1
Affinity DataKi:  400nMAssay Description:TP_TRANSPORTER: inhibition of Taxol transepithelial transport (basal to apical) in Caco-2 cellsMore data for this Ligand-Target Pair
TargetATP-dependent translocase ABCB1(Homo sapiens (Human))
Chang Gung Memorial Hospital

Curated by ChEMBL
LigandPNGBDBM50154912(CHEMBL3774875)
Show SMILES C[C@@H]1CC[C@H](OC(C)=O)[C@@]2(C)[C@@H](OC(=O)c3ccccc3)[C@@H](OC(=O)CCc3ccccc3)[C@@H]3[C@@H](O)[C@]12OC3(C)C
Show InChI InChI=1S/C33H40O8/c1-20-16-18-24(38-21(2)34)32(5)29(40-30(37)23-14-10-7-11-15-23)27(26-28(36)33(20,32)41-31(26,3)4)39-25(35)19-17-22-12-8-6-9-13-22/h6-15,20,24,26-29,36H,16-19H2,1-5H3/t20-,24+,26-,27+,28-,29+,32+,33-/m1/s1
Affinity DataKi:  400nMAssay Description:Inhibition of human MDR1 expressed in mouse NIH/3T3 cells assessed as inhibition of daunomycin efflux incubated for 30 mins by flow cytometryMore data for this Ligand-Target Pair
TargetATP-dependent translocase ABCB1(Homo sapiens (Human))
Chang Gung Memorial Hospital

Curated by ChEMBL
LigandPNGBDBM50153724(CHEMBL3774484)
Show SMILES CCC(C)C(=O)O[C@@H]1[C@H]2[C@H](OC(=O)\C=C\c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@]3(C)[C@H](CC[C@](C)(O)[C@@]13OC2(C)C)OC(C)=O
Show InChI InChI=1S/C38H46O10/c1-8-23(2)33(41)46-31-29-30(45-28(40)20-19-25-15-11-9-12-16-25)32(47-34(42)26-17-13-10-14-18-26)37(7)27(44-24(3)39)21-22-36(6,43)38(31,37)48-35(29,4)5/h9-20,23,27,29-32,43H,8,21-22H2,1-7H3/b20-19+/t23?,27-,29+,30-,31+,32-,36-,37-,38-/m0/s1
Affinity DataKi:  410nMAssay Description:Inhibition of human MDR1 expressed in mouse NIH/3T3 cells assessed as inhibition of daunomycin efflux incubated for 30 mins by flow cytometryMore data for this Ligand-Target Pair
TargetATP-dependent translocase ABCB1(Homo sapiens (Human))
Chang Gung Memorial Hospital

Curated by ChEMBL
LigandPNGBDBM50088576(CHEMBL3577215)
Show SMILES CC(=O)O[C@H]1C[C@](C)(O)[C@@]23OC(C)(C)[C@@H]([C@H]2O)[C@H](OC(=O)\C=C\c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@]3(C)[C@H]1OC(C)=O
Show InChI InChI=1S/C35H40O11/c1-20(36)42-24-19-33(5,41)35-28(39)26(32(3,4)46-35)27(44-25(38)18-17-22-13-9-7-10-14-22)30(34(35,6)29(24)43-21(2)37)45-31(40)23-15-11-8-12-16-23/h7-18,24,26-30,39,41H,19H2,1-6H3/b18-17+/t24-,26+,27-,28+,29-,30-,33-,34-,35-/m0/s1
Affinity DataKi:  420nMAssay Description:Inhibition of human MDR1 transfected in mouse NIH/3T3 MDR1-G185 cells assessed as reduction in daunomycin accumulation after 30 mins by flow cytometr...More data for this Ligand-Target Pair
TargetATP-dependent translocase ABCB1(Homo sapiens (Human))
Chang Gung Memorial Hospital

Curated by ChEMBL
LigandPNGBDBM50153734(CHEMBL3775696)
Show SMILES CC(=O)O[C@H]1CC[C@](C)(O)[C@@]23OC(C)(C)[C@@H]([C@H]2OC(=O)c2cnccn2)[C@H](OC(=O)\C=C/c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@]13C
Show InChI InChI=1S/C38H40N2O10/c1-23(41)46-27-18-19-36(4,45)38-31(48-34(44)26-22-39-20-21-40-26)29(35(2,3)50-38)30(47-28(42)17-16-24-12-8-6-9-13-24)32(37(27,38)5)49-33(43)25-14-10-7-11-15-25/h6-17,20-22,27,29-32,45H,18-19H2,1-5H3/b17-16-/t27-,29+,30-,31+,32-,36-,37-,38-/m0/s1
Affinity DataKi:  420nMAssay Description:Inhibition of human MDR1 expressed in mouse NIH/3T3 cells assessed as inhibition of daunomycin efflux incubated for 30 mins by flow cytometryMore data for this Ligand-Target Pair
TargetATP-dependent translocase ABCB1(Homo sapiens (Human))
Chang Gung Memorial Hospital

Curated by ChEMBL
LigandPNGBDBM50275947((5S,14R,19S,28R)-10,23-dimethoxy-4,4,29,29-tetrame...)
Show SMILES COc1ccc2[C@H]3[C@@H](COc2c1)C(C)(C)OC1=C3C(=O)C(=O)C2=C1OC(C)(C)[C@H]1COc3cc(OC)ccc3[C@@H]21
Show InChI InChI=1S/C32H32O8/c1-31(2)19-13-37-21-11-15(35-5)7-9-17(21)23(19)25-27(33)28(34)26-24-18-10-8-16(36-6)12-22(18)38-14-20(24)32(3,4)40-30(26)29(25)39-31/h7-12,19-20,23-24H,13-14H2,1-6H3/t19-,20+,23+,24-
Affinity DataKi:  420nMAssay Description:Inhibition of human MDR1 overexpressed in mouse NIH/3T3 cells assessed as daunorubicin accumulation by flow cytometryMore data for this Ligand-Target Pair
TargetATP-dependent translocase ABCB1(Homo sapiens (Human))
Chang Gung Memorial Hospital

Curated by ChEMBL
LigandPNGBDBM50121975((6-Methoxy-quinolin-4-yl)-(5-vinyl-1-aza-bicyclo[2...)
Show SMILES COc1ccc2nccc([C@H](O)[C@H]3C[C@@H]4CCN3C[C@@H]4C=C)c2c1
Show InChI InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14-,19+,20-/m0/s1
Affinity DataKi:  430nMAssay Description:TP_TRANSPORTER: transepithelial transport of digoxin (basal to apical) in Caco-2 cellsMore data for this Ligand-Target Pair
TargetATP-dependent translocase ABCB1(Homo sapiens (Human))
Chang Gung Memorial Hospital

Curated by ChEMBL
LigandPNGBDBM50206310(5-Methoxy-9-oxo-9,10-dihydro-acridine-4-carboxylic...)
Show SMILES COc1cc2CCN(CCc3ccc(NC(=O)c4cccc5c4[nH]c4c(OC)cccc4c5=O)cc3)Cc2cc1OC
Show InChI InChI=1S/C34H33N3O5/c1-40-28-9-5-7-26-32(28)36-31-25(33(26)38)6-4-8-27(31)34(39)35-24-12-10-21(11-13-24)14-16-37-17-15-22-18-29(41-2)30(42-3)19-23(22)20-37/h4-13,18-19H,14-17,20H2,1-3H3,(H,35,39)(H,36,38)
Affinity DataKi:  440nMAssay Description:TP_TRANSPORTER: inhibition of Digoxin transepithelial transport (basal to apical) in MDR1-expressing MDCK cellsMore data for this Ligand-Target Pair
TargetATP-dependent translocase ABCB1(Homo sapiens (Human))
Chang Gung Memorial Hospital

Curated by ChEMBL
LigandPNGBDBM50153738(CHEMBL3775556)
Show SMILES CC(=O)O[C@H]1CC[C@](C)(O)[C@@]23OC(C)(C)[C@@H]([C@H]2OC(=O)CCC(=O)OC2CCCCC2O)[C@H](OC(=O)\C=C\c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@]13C
Show InChI InChI=1S/C43H52O13/c1-26(44)51-31-24-25-41(4,50)43-37(54-34(48)23-22-32(46)52-30-19-13-12-18-29(30)45)35(40(2,3)56-43)36(53-33(47)21-20-27-14-8-6-9-15-27)38(42(31,43)5)55-39(49)28-16-10-7-11-17-28/h6-11,14-17,20-21,29-31,35-38,45,50H,12-13,18-19,22-25H2,1-5H3/b21-20+/t29?,30?,31-,35+,36-,37+,38-,41-,42-,43-/m0/s1
Affinity DataKi:  460nMAssay Description:Inhibition of human MDR1 expressed in mouse NIH/3T3 cells assessed as inhibition of daunomycin efflux incubated for 30 mins by flow cytometryMore data for this Ligand-Target Pair
TargetATP-dependent translocase ABCB1(Homo sapiens (Human))
Chang Gung Memorial Hospital

Curated by ChEMBL
LigandPNGBDBM50115976(CHEMBL3612171)
Show SMILES CCN(CC)CCCn1c(=O)\c(=C\c2cc(OC)c(OC)c(OC)c2)s\c1=C1/C(=O)Nc2cc(F)ccc12
Show InChI InChI=1S/C28H32FN3O5S/c1-6-31(7-2)11-8-12-32-27(34)23(15-17-13-21(35-3)25(37-5)22(14-17)36-4)38-28(32)24-19-10-9-18(29)16-20(19)30-26(24)33/h9-10,13-16H,6-8,11-12H2,1-5H3,(H,30,33)/b23-15-,28-24-
Affinity DataKi:  470nMAssay Description:Inhibition of P-glycoprotein in human drug-resistant K562/ADR cells assessed as reduction in P-gp mediated rhodamine 123 efflux by spectrofluorometryMore data for this Ligand-Target Pair
TargetATP-dependent translocase ABCB1(Homo sapiens (Human))
Chang Gung Memorial Hospital

Curated by ChEMBL
LigandPNGBDBM50115975(CHEMBL3612152)
Show SMILES CCN(CC)CCCn1c(=O)\c(=C\c2cc(OC)c(OC)c(OC)c2)s\c1=C1\C(=O)Nc2cc(F)ccc12
Show InChI InChI=1S/C28H32FN3O5S/c1-6-31(7-2)11-8-12-32-27(34)23(15-17-13-21(35-3)25(37-5)22(14-17)36-4)38-28(32)24-19-10-9-18(29)16-20(19)30-26(24)33/h9-10,13-16H,6-8,11-12H2,1-5H3,(H,30,33)/b23-15-,28-24+
Affinity DataKi:  470nMAssay Description:Inhibition of P-glycoprotein in human drug-resistant K562/ADR cells assessed as reduction in P-gp mediated rhodamine 123 efflux by spectrofluorometryMore data for this Ligand-Target Pair
TargetATP-dependent translocase ABCB1(Homo sapiens (Human))
Chang Gung Memorial Hospital

Curated by ChEMBL
LigandPNGBDBM50353599(CHEMBL1829518)
Show SMILES CC(=O)OC[C@]12[C@H](C[C@@H]3[C@@H](OC(=O)c4ccccc4)[C@]1(OC3(C)C)[C@@](C)(O)C[C@H](O)[C@@H]2OC(C)=O)OC(=O)c1ccccc1
Show InChI InChI=1S/C33H38O11/c1-19(34)40-18-32-25(42-28(37)21-12-8-6-9-13-21)16-23-26(43-29(38)22-14-10-7-11-15-22)33(32,44-30(23,3)4)31(5,39)17-24(36)27(32)41-20(2)35/h6-15,23-27,36,39H,16-18H2,1-5H3/t23-,24+,25+,26-,27+,31+,32-,33+/m1/s1
Affinity DataKi:  470nMAssay Description:Inhibition of human MDR1 expressed in mouse NIH-3T3 cells assessed as daunomycin efflux after 30 mins by flow cytometryMore data for this Ligand-Target Pair
TargetATP-dependent translocase ABCB1(Homo sapiens (Human))
Chang Gung Memorial Hospital

Curated by ChEMBL
LigandPNGBDBM50154913(CHEMBL3775570)
Show SMILES CC(=O)O[C@H]1CC[C@](C)(O)[C@@]23OC(C)(C)[C@@H]([C@H]2O)[C@H](OC(=O)CCc2ccccc2)[C@H](OC(=O)c2ccccc2)[C@]13C
Show InChI InChI=1S/C33H40O9/c1-20(34)39-23-18-19-31(4,38)33-27(36)25(30(2,3)42-33)26(40-24(35)17-16-21-12-8-6-9-13-21)28(32(23,33)5)41-29(37)22-14-10-7-11-15-22/h6-15,23,25-28,36,38H,16-19H2,1-5H3/t23-,25+,26-,27+,28-,31-,32-,33-/m0/s1
Affinity DataKi:  470nMAssay Description:Inhibition of human MDR1 expressed in mouse NIH/3T3 cells assessed as inhibition of daunomycin efflux incubated for 30 mins by flow cytometryMore data for this Ligand-Target Pair
TargetATP-dependent translocase ABCB1(Homo sapiens (Human))
Chang Gung Memorial Hospital

Curated by ChEMBL
LigandPNGBDBM50116013(CHEMBL3612141)
Show SMILES CCN(CC)CCCn1c(=O)\c(=C\c2ccc3OCOc3c2)s\c1=C1\C(=O)Nc2ccccc12
Show InChI InChI=1S/C26H27N3O4S/c1-3-28(4-2)12-7-13-29-25(31)22(15-17-10-11-20-21(14-17)33-16-32-20)34-26(29)23-18-8-5-6-9-19(18)27-24(23)30/h5-6,8-11,14-15H,3-4,7,12-13,16H2,1-2H3,(H,27,30)/b22-15-,26-23+
Affinity DataKi:  480nMAssay Description:Inhibition of P-glycoprotein in human drug-resistant K562/ADR cells assessed as reduction in P-gp mediated rhodamine 123 efflux by spectrofluorometryMore data for this Ligand-Target Pair
TargetATP-dependent translocase ABCB1(Homo sapiens (Human))
Chang Gung Memorial Hospital

Curated by ChEMBL
LigandPNGBDBM50116014(CHEMBL3612160)
Show SMILES CCN(CC)CCCn1c(=O)\c(=C\c2ccc3OCOc3c2)s\c1=C1/C(=O)Nc2ccccc12
Show InChI InChI=1S/C26H27N3O4S/c1-3-28(4-2)12-7-13-29-25(31)22(15-17-10-11-20-21(14-17)33-16-32-20)34-26(29)23-18-8-5-6-9-19(18)27-24(23)30/h5-6,8-11,14-15H,3-4,7,12-13,16H2,1-2H3,(H,27,30)/b22-15-,26-23-
Affinity DataKi:  480nMAssay Description:Inhibition of P-glycoprotein in human drug-resistant K562/ADR cells assessed as reduction in P-gp mediated rhodamine 123 efflux by spectrofluorometryMore data for this Ligand-Target Pair
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