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PubMed code 30925062

Compile data set for download or QSAR
Found 34 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)		LigandTarget/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		pHTemp
°C
Multidrug resistance-associated protein 1


(Homo sapiens (Human))		BDBM50173987
PNG
((9-Carbamoyl-4-{4-[2-(3,4-difluoro-phenyl)-ethyl]-...)
Show SMILES CCOC(=O)Cn1c2cccc(C(N)=O)c2c2ncnc(N3CCN(CCc4ccc(F)c(F)c4)CC3)c12
Show InChI InChI=1S/C27H28F2N6O3/c1-2-38-22(36)15-35-21-5-3-4-18(26(30)37)23(21)24-25(35)27(32-16-31-24)34-12-10-33(11-13-34)9-8-17-6-7-19(28)20(29)14-17/h3-7,14,16H,2,8-13,15H2,1H3,(H2,30,37)
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n/an/a 122n/an/an/an/an/an/a



Rheinische Friedrich-Wilhelms-University of Bonn

Curated by ChEMBL


Assay Description
Inhibition of MRP1 in human COR-L23/R cells assessed reduction in tritiated daunomycin efflux incubated for 2 hrs by radioactivity-based assay

J Med Chem 62: 4383-4400 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01821
BindingDB Entry DOI: 10.7270/Q2X06BDS
More data for this
Ligand-Target Pair
Broad substrate specificity ATP-binding cassette transporter ABCG2


(Homo sapiens (Human))		BDBM50305083
PNG
(3-((3S,6S)-6-Isobutyl-9-methoxy-1,4-dioxo-1,2,3,4,...)
Show SMILES COc1ccc2c3C[C@@H]4N([C@@H](CC(C)C)c3[nH]c2c1)C(=O)[C@H](CCC(=O)OC(C)(C)C)NC4=O |r|
Show InChI InChI=1S/C26H35N3O5/c1-14(2)11-20-23-17(16-8-7-15(33-6)12-19(16)27-23)13-21-24(31)28-18(25(32)29(20)21)9-10-22(30)34-26(3,4)5/h7-8,12,14,18,20-21,27H,9-11,13H2,1-6H3,(H,28,31)/t18-,20-,21-/m0/s1
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n/an/a 202n/an/an/an/an/an/a



Rheinische Friedrich-Wilhelms-University of Bonn

Curated by ChEMBL


Assay Description
Inhibition of ABCG2 (unknown origin) expressed in MDCK2 cells co-expressing BCRP (unknown origin) assessed as effect on pheophorbide A accumulation p...

J Med Chem 62: 4383-4400 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01821
BindingDB Entry DOI: 10.7270/Q2X06BDS
More data for this
Ligand-Target Pair
Multidrug resistance-associated protein 1


(Homo sapiens (Human))		BDBM50512899
PNG
(CHEMBL4468057)
Show SMILES N#Cc1c2CCCCn2c2c(ncnc12)N1CCN(Cc2ccc3OCOc3c2)CC1
Show InChI InChI=1S/C23H24N6O2/c24-12-17-18-3-1-2-6-29(18)22-21(17)25-14-26-23(22)28-9-7-27(8-10-28)13-16-4-5-19-20(11-16)31-15-30-19/h4-5,11,14H,1-3,6-10,13,15H2
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n/an/a 322n/an/an/an/an/an/a



Rheinische Friedrich-Wilhelms-University of Bonn

Curated by ChEMBL


Assay Description
Inhibition of ABCC1 in human H69AR cells preincubated for 30 mins followed by calcein-AM addition measured at 60 secs time interval by fluorescence a...

J Med Chem 62: 4383-4400 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01821
BindingDB Entry DOI: 10.7270/Q2X06BDS
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Homo sapiens (Human))		BDBM50022815
PNG
((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 |r|
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
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n/an/a 676n/an/an/an/an/an/a



Rheinische Friedrich-Wilhelms-University of Bonn

Curated by ChEMBL


Assay Description
Inhibition of ABCB1 in human A2780/ADR cells preincubated for 30 mins followed by calcein AM addition and measured at 60 secs time interval by fluore...

J Med Chem 62: 4383-4400 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01821
BindingDB Entry DOI: 10.7270/Q2X06BDS
More data for this
Ligand-Target Pair
Broad substrate specificity ATP-binding cassette transporter ABCG2


(Homo sapiens (Human))		BDBM50512896
PNG
(CHEMBL4434808)
Show SMILES Cc1nc2cc(NC(=O)C3CCCN(C3)c3cc(ncn3)-n3cccn3)ccc2s1
Show InChI InChI=1S/C21H21N7OS/c1-14-25-17-10-16(5-6-18(17)30-14)26-21(29)15-4-2-8-27(12-15)19-11-20(23-13-22-19)28-9-3-7-24-28/h3,5-7,9-11,13,15H,2,4,8,12H2,1H3,(H,26,29)
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n/an/a 1.39E+3n/an/an/an/an/an/a



Rheinische Friedrich-Wilhelms-University of Bonn

Curated by ChEMBL


Assay Description
Inhibition of ABCG2 (unknown origin) expressed in MDCK2 cells co-expressing BCRP (unknown origin) assessed as effect on pheophorbide A accumulation p...

J Med Chem 62: 4383-4400 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01821
BindingDB Entry DOI: 10.7270/Q2X06BDS
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Homo sapiens (Human))		BDBM50512898
PNG
(CHEMBL4519515)
Show SMILES CC1CCc2c(C1)sc1nc(nc(N3CCN(CC3)C(C(N)=O)c3ccccc3)c21)-c1cccnc1
Show InChI InChI=1S/C28H30N6OS/c1-18-9-10-21-22(16-18)36-28-23(21)27(31-26(32-28)20-8-5-11-30-17-20)34-14-12-33(13-15-34)24(25(29)35)19-6-3-2-4-7-19/h2-8,11,17-18,24H,9-10,12-16H2,1H3,(H2,29,35)
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n/an/a 1.73E+3n/an/an/an/an/an/a



Rheinische Friedrich-Wilhelms-University of Bonn

Curated by ChEMBL


Assay Description
Inhibition of ABCB1 in human A2780/ADR cells preincubated for 30 mins followed by calcein AM addition and measured at 60 secs time interval by fluore...

J Med Chem 62: 4383-4400 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01821
BindingDB Entry DOI: 10.7270/Q2X06BDS
More data for this
Ligand-Target Pair
Broad substrate specificity ATP-binding cassette transporter ABCG2


(Homo sapiens (Human))		BDBM50512898
PNG
(CHEMBL4519515)
Show SMILES CC1CCc2c(C1)sc1nc(nc(N3CCN(CC3)C(C(N)=O)c3ccccc3)c21)-c1cccnc1
Show InChI InChI=1S/C28H30N6OS/c1-18-9-10-21-22(16-18)36-28-23(21)27(31-26(32-28)20-8-5-11-30-17-20)34-14-12-33(13-15-34)24(25(29)35)19-6-3-2-4-7-19/h2-8,11,17-18,24H,9-10,12-16H2,1H3,(H2,29,35)
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n/an/a 2.38E+3n/an/an/an/an/an/a



Rheinische Friedrich-Wilhelms-University of Bonn

Curated by ChEMBL


Assay Description
Inhibition of ABCG2 (unknown origin) expressed in MDCK2 cells co-expressing BCRP (unknown origin) assessed as effect on pheophorbide A accumulation p...

J Med Chem 62: 4383-4400 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01821
BindingDB Entry DOI: 10.7270/Q2X06BDS
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Homo sapiens (Human))		BDBM50512907
PNG
(CHEMBL4518044)
Show SMILES Cc1cc(C)c2c(n1)sc1c(ncnc21)N1CCN(Cc2ccccc2Cl)CC1
Show InChI InChI=1S/C22H22ClN5S/c1-14-11-15(2)26-22-18(14)19-20(29-22)21(25-13-24-19)28-9-7-27(8-10-28)12-16-5-3-4-6-17(16)23/h3-6,11,13H,7-10,12H2,1-2H3
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n/an/a 2.81E+3n/an/an/an/an/an/a



Rheinische Friedrich-Wilhelms-University of Bonn

Curated by ChEMBL


Assay Description
Inhibition of ABCB1 in human A2780/ADR cells preincubated for 30 mins followed by calcein AM addition and measured at 60 secs time interval by fluore...

J Med Chem 62: 4383-4400 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01821
BindingDB Entry DOI: 10.7270/Q2X06BDS
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Homo sapiens (Human))		BDBM50512896
PNG
(CHEMBL4434808)
Show SMILES Cc1nc2cc(NC(=O)C3CCCN(C3)c3cc(ncn3)-n3cccn3)ccc2s1
Show InChI InChI=1S/C21H21N7OS/c1-14-25-17-10-16(5-6-18(17)30-14)26-21(29)15-4-2-8-27(12-15)19-11-20(23-13-22-19)28-9-3-7-24-28/h3,5-7,9-11,13,15H,2,4,8,12H2,1H3,(H,26,29)
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n/an/a 4.83E+3n/an/an/an/an/an/a



Rheinische Friedrich-Wilhelms-University of Bonn

Curated by ChEMBL


Assay Description
Inhibition of ABCB1 in human A2780/ADR cells preincubated for 30 mins followed by calcein AM addition and measured at 60 secs time interval by fluore...

J Med Chem 62: 4383-4400 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01821
BindingDB Entry DOI: 10.7270/Q2X06BDS
More data for this
Ligand-Target Pair
Multidrug resistance-associated protein 1


(Homo sapiens (Human))		BDBM50512898
PNG
(CHEMBL4519515)
Show SMILES CC1CCc2c(C1)sc1nc(nc(N3CCN(CC3)C(C(N)=O)c3ccccc3)c21)-c1cccnc1
Show InChI InChI=1S/C28H30N6OS/c1-18-9-10-21-22(16-18)36-28-23(21)27(31-26(32-28)20-8-5-11-30-17-20)34-14-12-33(13-15-34)24(25(29)35)19-6-3-2-4-7-19/h2-8,11,17-18,24H,9-10,12-16H2,1H3,(H2,29,35)
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n/an/a 5.04E+3n/an/an/an/an/an/a



Rheinische Friedrich-Wilhelms-University of Bonn

Curated by ChEMBL


Assay Description
Inhibition of ABCC1 in human H69AR cells preincubated for 30 mins followed by calcein-AM addition measured at 60 secs time interval by fluorescence a...

J Med Chem 62: 4383-4400 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01821
BindingDB Entry DOI: 10.7270/Q2X06BDS
More data for this
Ligand-Target Pair
Broad substrate specificity ATP-binding cassette transporter ABCG2


(Homo sapiens (Human))		BDBM50512907
PNG
(CHEMBL4518044)
Show SMILES Cc1cc(C)c2c(n1)sc1c(ncnc21)N1CCN(Cc2ccccc2Cl)CC1
Show InChI InChI=1S/C22H22ClN5S/c1-14-11-15(2)26-22-18(14)19-20(29-22)21(25-13-24-19)28-9-7-27(8-10-28)12-16-5-3-4-6-17(16)23/h3-6,11,13H,7-10,12H2,1-2H3
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n/an/a 8.68E+3n/an/an/an/an/an/a



Rheinische Friedrich-Wilhelms-University of Bonn

Curated by ChEMBL


Assay Description
Inhibition of ABCG2 (unknown origin) expressed in MDCK2 cells co-expressing BCRP (unknown origin) assessed as effect on pheophorbide A accumulation p...

J Med Chem 62: 4383-4400 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01821
BindingDB Entry DOI: 10.7270/Q2X06BDS
More data for this
Ligand-Target Pair
Broad substrate specificity ATP-binding cassette transporter ABCG2


(Homo sapiens (Human))		BDBM50299148
PNG
((S)-1-(4-(5-cyclopropyl-1H-pyrazol-3-ylamino)pyrro...)
Show SMILES C[C@]1(CCCN1c1nc(Nc2cc([nH]n2)C2CC2)c2cccn2n1)C(=O)Nc1ccc(F)nc1 |r|
Show InChI InChI=1S/C23H24FN9O/c1-23(21(34)26-15-7-8-18(24)25-13-15)9-3-10-32(23)22-28-20(17-4-2-11-33(17)31-22)27-19-12-16(29-30-19)14-5-6-14/h2,4,7-8,11-14H,3,5-6,9-10H2,1H3,(H,26,34)(H2,27,28,29,30,31)/t23-/m0/s1
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n/an/a 1.02E+4n/an/an/an/an/an/a



Rheinische Friedrich-Wilhelms-University of Bonn

Curated by ChEMBL


Assay Description
Inhibition of ABCG2 (unknown origin) expressed in MDCK2 cells co-expressing BCRP (unknown origin) assessed as effect on pheophorbide A accumulation p...

J Med Chem 62: 4383-4400 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01821
BindingDB Entry DOI: 10.7270/Q2X06BDS
More data for this
Ligand-Target Pair
Broad substrate specificity ATP-binding cassette transporter ABCG2


(Homo sapiens (Human))		BDBM50512900
PNG
(CHEMBL4563172)
Show SMILES O=C(C1CCN(CC1)C(=O)c1ccc(cc1)-n1cccn1)c1ccc2OCCOc2c1
Show InChI InChI=1S/C24H23N3O4/c28-23(19-4-7-21-22(16-19)31-15-14-30-21)17-8-12-26(13-9-17)24(29)18-2-5-20(6-3-18)27-11-1-10-25-27/h1-7,10-11,16-17H,8-9,12-15H2
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n/an/a 1.04E+4n/an/an/an/an/an/a



Rheinische Friedrich-Wilhelms-University of Bonn

Curated by ChEMBL


Assay Description
Inhibition of ABCG2 (unknown origin) expressed in MDCK2 cells co-expressing BCRP (unknown origin) assessed as effect on pheophorbide A accumulation p...

J Med Chem 62: 4383-4400 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01821
BindingDB Entry DOI: 10.7270/Q2X06BDS
More data for this
Ligand-Target Pair
Broad substrate specificity ATP-binding cassette transporter ABCG2


(Homo sapiens (Human))		BDBM50512906
PNG
(CHEMBL4538822)
Show SMILES Fc1ccccc1N1CCN(Cc2csc(n2)-c2ccc3OCOc3c2)CC1
Show InChI InChI=1S/C21H20FN3O2S/c22-17-3-1-2-4-18(17)25-9-7-24(8-10-25)12-16-13-28-21(23-16)15-5-6-19-20(11-15)27-14-26-19/h1-6,11,13H,7-10,12,14H2
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n/an/a 1.12E+4n/an/an/an/an/an/a



Rheinische Friedrich-Wilhelms-University of Bonn

Curated by ChEMBL


Assay Description
Inhibition of ABCG2 (unknown origin) expressed in MDCK2 cells co-expressing BCRP (unknown origin) assessed as effect on pheophorbide A accumulation p...

J Med Chem 62: 4383-4400 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01821
BindingDB Entry DOI: 10.7270/Q2X06BDS
More data for this
Ligand-Target Pair
Broad substrate specificity ATP-binding cassette transporter ABCG2


(Homo sapiens (Human))		BDBM50512902
PNG
(CHEMBL4528126)
Show SMILES CCCc1cc(N2CCN(CCOc3cccc4ccccc34)CC2)n2nc3nc(C)cc(C)c3c2n1
Show InChI InChI=1S/C30H34N6O/c1-4-8-24-20-27(36-30(32-24)28-21(2)19-22(3)31-29(28)33-36)35-15-13-34(14-16-35)17-18-37-26-12-7-10-23-9-5-6-11-25(23)26/h5-7,9-12,19-20H,4,8,13-18H2,1-3H3
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n/an/a 1.18E+4n/an/an/an/an/an/a



Rheinische Friedrich-Wilhelms-University of Bonn

Curated by ChEMBL


Assay Description
Inhibition of ABCG2 (unknown origin) expressed in MDCK2 cells co-expressing BCRP (unknown origin) assessed as effect on pheophorbide A accumulation p...

J Med Chem 62: 4383-4400 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01821
BindingDB Entry DOI: 10.7270/Q2X06BDS
More data for this
Ligand-Target Pair
Broad substrate specificity ATP-binding cassette transporter ABCG2


(Homo sapiens (Human))		BDBM50512897
PNG
(CHEMBL4446615)
Show SMILES Fc1ccc(cc1)-c1nnc(SCC(=O)N2CCN(Cc3ccc4OCCc4c3)CC2)o1
Show InChI InChI=1S/C23H23FN4O3S/c24-19-4-2-17(3-5-19)22-25-26-23(31-22)32-15-21(29)28-10-8-27(9-11-28)14-16-1-6-20-18(13-16)7-12-30-20/h1-6,13H,7-12,14-15H2
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n/an/a 1.44E+4n/an/an/an/an/an/a



Rheinische Friedrich-Wilhelms-University of Bonn

Curated by ChEMBL


Assay Description
Inhibition of ABCG2 (unknown origin) expressed in MDCK2 cells co-expressing BCRP (unknown origin) assessed as effect on pheophorbide A accumulation p...

J Med Chem 62: 4383-4400 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01821
BindingDB Entry DOI: 10.7270/Q2X06BDS
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Homo sapiens (Human))		BDBM50512902
PNG
(CHEMBL4528126)
Show SMILES CCCc1cc(N2CCN(CCOc3cccc4ccccc34)CC2)n2nc3nc(C)cc(C)c3c2n1
Show InChI InChI=1S/C30H34N6O/c1-4-8-24-20-27(36-30(32-24)28-21(2)19-22(3)31-29(28)33-36)35-15-13-34(14-16-35)17-18-37-26-12-7-10-23-9-5-6-11-25(23)26/h5-7,9-12,19-20H,4,8,13-18H2,1-3H3
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n/an/a 1.45E+4n/an/an/an/an/an/a



Rheinische Friedrich-Wilhelms-University of Bonn

Curated by ChEMBL


Assay Description
Inhibition of ABCB1 in human A2780/ADR cells preincubated for 30 mins followed by calcein AM addition and measured at 60 secs time interval by fluore...

J Med Chem 62: 4383-4400 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01821
BindingDB Entry DOI: 10.7270/Q2X06BDS
More data for this
Ligand-Target Pair
Broad substrate specificity ATP-binding cassette transporter ABCG2


(Homo sapiens (Human))		BDBM50512901
PNG
(CHEMBL1722772)
Show SMILES O=C(N1CCN(Cc2ccc(cc2)C#N)CC1)c1cn(Cc2ccccc2)nc1-c1cccnc1
Show InChI InChI=1S/C28H26N6O/c29-17-22-8-10-24(11-9-22)19-32-13-15-33(16-14-32)28(35)26-21-34(20-23-5-2-1-3-6-23)31-27(26)25-7-4-12-30-18-25/h1-12,18,21H,13-16,19-20H2
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n/an/a 1.54E+4n/an/an/an/an/an/a



Rheinische Friedrich-Wilhelms-University of Bonn

Curated by ChEMBL


Assay Description
Inhibition of ABCG2 (unknown origin) expressed in MDCK2 cells co-expressing BCRP (unknown origin) assessed as effect on pheophorbide A accumulation p...

J Med Chem 62: 4383-4400 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01821
BindingDB Entry DOI: 10.7270/Q2X06BDS
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Homo sapiens (Human))		BDBM50512906
PNG
(CHEMBL4538822)
Show SMILES Fc1ccccc1N1CCN(Cc2csc(n2)-c2ccc3OCOc3c2)CC1
Show InChI InChI=1S/C21H20FN3O2S/c22-17-3-1-2-4-18(17)25-9-7-24(8-10-25)12-16-13-28-21(23-16)15-5-6-19-20(11-15)27-14-26-19/h1-6,11,13H,7-10,12,14H2
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n/an/a 1.54E+4n/an/an/an/an/an/a



Rheinische Friedrich-Wilhelms-University of Bonn

Curated by ChEMBL


Assay Description
Inhibition of ABCB1 in human A2780/ADR cells preincubated for 30 mins followed by calcein AM addition and measured at 60 secs time interval by fluore...

J Med Chem 62: 4383-4400 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01821
BindingDB Entry DOI: 10.7270/Q2X06BDS
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Homo sapiens (Human))		BDBM50512905
PNG
(CHEMBL4567023)
Show SMILES Cc1ccccc1-n1c(SCC(=O)N2CCN(Cc3ccccc3)CC2)nnc1-c1cccnc1 |(60.46,-30.16,;60.78,-31.67,;59.63,-32.7,;59.95,-34.21,;61.42,-34.68,;62.56,-33.65,;62.24,-32.15,;63.38,-31.13,;63.22,-29.6,;61.89,-28.83,;61.9,-27.29,;60.56,-26.51,;60.57,-24.97,;59.23,-27.28,;57.9,-26.5,;56.57,-27.28,;56.57,-28.82,;55.24,-29.59,;53.9,-28.82,;53.91,-27.28,;52.57,-26.52,;51.24,-27.29,;51.24,-28.84,;52.58,-29.6,;57.9,-29.58,;59.23,-28.82,;64.63,-28.97,;65.66,-30.12,;64.89,-31.45,;65.51,-32.85,;67.03,-33.01,;67.66,-34.42,;66.75,-35.67,;65.22,-35.5,;64.6,-34.1,)|
Show InChI InChI=1S/C27H28N6OS/c1-21-8-5-6-12-24(21)33-26(23-11-7-13-28-18-23)29-30-27(33)35-20-25(34)32-16-14-31(15-17-32)19-22-9-3-2-4-10-22/h2-13,18H,14-17,19-20H2,1H3
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n/an/a 1.56E+4n/an/an/an/an/an/a



Rheinische Friedrich-Wilhelms-University of Bonn

Curated by ChEMBL


Assay Description
Inhibition of ABCB1 in human A2780/ADR cells preincubated for 30 mins followed by calcein AM addition and measured at 60 secs time interval by fluore...

J Med Chem 62: 4383-4400 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01821
BindingDB Entry DOI: 10.7270/Q2X06BDS
More data for this
Ligand-Target Pair
Broad substrate specificity ATP-binding cassette transporter ABCG2


(Homo sapiens (Human))		BDBM50512903
PNG
(CHEMBL4561820)
Show SMILES O=C(N1CCN(Cc2cccs2)CC1)c1cc(nc2ccccc12)-c1cccnc1
Show InChI InChI=1S/C24H22N4OS/c29-24(28-12-10-27(11-13-28)17-19-6-4-14-30-19)21-15-23(18-5-3-9-25-16-18)26-22-8-2-1-7-20(21)22/h1-9,14-16H,10-13,17H2
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n/an/a 1.60E+4n/an/an/an/an/an/a



Rheinische Friedrich-Wilhelms-University of Bonn

Curated by ChEMBL


Assay Description
Inhibition of ABCG2 (unknown origin) expressed in MDCK2 cells co-expressing BCRP (unknown origin) assessed as effect on pheophorbide A accumulation p...

J Med Chem 62: 4383-4400 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01821
BindingDB Entry DOI: 10.7270/Q2X06BDS
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Homo sapiens (Human))		BDBM50299148
PNG
((S)-1-(4-(5-cyclopropyl-1H-pyrazol-3-ylamino)pyrro...)
Show SMILES C[C@]1(CCCN1c1nc(Nc2cc([nH]n2)C2CC2)c2cccn2n1)C(=O)Nc1ccc(F)nc1 |r|
Show InChI InChI=1S/C23H24FN9O/c1-23(21(34)26-15-7-8-18(24)25-13-15)9-3-10-32(23)22-28-20(17-4-2-11-33(17)31-22)27-19-12-16(29-30-19)14-5-6-14/h2,4,7-8,11-14H,3,5-6,9-10H2,1H3,(H,26,34)(H2,27,28,29,30,31)/t23-/m0/s1
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n/an/a 1.77E+4n/an/an/an/an/an/a



Rheinische Friedrich-Wilhelms-University of Bonn

Curated by ChEMBL


Assay Description
Inhibition of ABCB1 in human A2780/ADR cells preincubated for 30 mins followed by calcein AM addition and measured at 60 secs time interval by fluore...

J Med Chem 62: 4383-4400 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01821
BindingDB Entry DOI: 10.7270/Q2X06BDS
More data for this
Ligand-Target Pair
Multidrug resistance-associated protein 1


(Homo sapiens (Human))		BDBM50512896
PNG
(CHEMBL4434808)
Show SMILES Cc1nc2cc(NC(=O)C3CCCN(C3)c3cc(ncn3)-n3cccn3)ccc2s1
Show InChI InChI=1S/C21H21N7OS/c1-14-25-17-10-16(5-6-18(17)30-14)26-21(29)15-4-2-8-27(12-15)19-11-20(23-13-22-19)28-9-3-7-24-28/h3,5-7,9-11,13,15H,2,4,8,12H2,1H3,(H,26,29)
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n/an/a 2.27E+4n/an/an/an/an/an/a



Rheinische Friedrich-Wilhelms-University of Bonn

Curated by ChEMBL


Assay Description
Inhibition of ABCC1 in human H69AR cells preincubated for 30 mins followed by calcein-AM addition measured at 60 secs time interval by fluorescence a...

J Med Chem 62: 4383-4400 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01821
BindingDB Entry DOI: 10.7270/Q2X06BDS
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Homo sapiens (Human))		BDBM50512904
PNG
(CHEMBL4439850)
Show SMILES Cc1ccccc1-n1nnnc1SCC(=O)N1CCN(Cc2ccccc2)CC1
Show InChI InChI=1S/C21H24N6OS/c1-17-7-5-6-10-19(17)27-21(22-23-24-27)29-16-20(28)26-13-11-25(12-14-26)15-18-8-3-2-4-9-18/h2-10H,11-16H2,1H3
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n/an/a 2.64E+4n/an/an/an/an/an/a



Rheinische Friedrich-Wilhelms-University of Bonn

Curated by ChEMBL


Assay Description
Inhibition of ABCB1 in human A2780/ADR cells preincubated for 30 mins followed by calcein AM addition and measured at 60 secs time interval by fluore...

J Med Chem 62: 4383-4400 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01821
BindingDB Entry DOI: 10.7270/Q2X06BDS
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Homo sapiens (Human))		BDBM50512903
PNG
(CHEMBL4561820)
Show SMILES O=C(N1CCN(Cc2cccs2)CC1)c1cc(nc2ccccc12)-c1cccnc1
Show InChI InChI=1S/C24H22N4OS/c29-24(28-12-10-27(11-13-28)17-19-6-4-14-30-19)21-15-23(18-5-3-9-25-16-18)26-22-8-2-1-7-20(21)22/h1-9,14-16H,10-13,17H2
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n/an/a 2.78E+4n/an/an/an/an/an/a



Rheinische Friedrich-Wilhelms-University of Bonn

Curated by ChEMBL


Assay Description
Inhibition of ABCB1 in human A2780/ADR cells preincubated for 30 mins followed by calcein AM addition and measured at 60 secs time interval by fluore...

J Med Chem 62: 4383-4400 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01821
BindingDB Entry DOI: 10.7270/Q2X06BDS
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Homo sapiens (Human))		BDBM50512897
PNG
(CHEMBL4446615)
Show SMILES Fc1ccc(cc1)-c1nnc(SCC(=O)N2CCN(Cc3ccc4OCCc4c3)CC2)o1
Show InChI InChI=1S/C23H23FN4O3S/c24-19-4-2-17(3-5-19)22-25-26-23(31-22)32-15-21(29)28-10-8-27(9-11-28)14-16-1-6-20-18(13-16)7-12-30-20/h1-6,13H,7-12,14-15H2
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n/an/a 3.10E+4n/an/an/an/an/an/a



Rheinische Friedrich-Wilhelms-University of Bonn

Curated by ChEMBL


Assay Description
Inhibition of ABCB1 in human A2780/ADR cells preincubated for 30 mins followed by calcein AM addition and measured at 60 secs time interval by fluore...

J Med Chem 62: 4383-4400 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01821
BindingDB Entry DOI: 10.7270/Q2X06BDS
More data for this
Ligand-Target Pair
Multidrug resistance-associated protein 1


(Homo sapiens (Human))		BDBM50299148
PNG
((S)-1-(4-(5-cyclopropyl-1H-pyrazol-3-ylamino)pyrro...)
Show SMILES C[C@]1(CCCN1c1nc(Nc2cc([nH]n2)C2CC2)c2cccn2n1)C(=O)Nc1ccc(F)nc1 |r|
Show InChI InChI=1S/C23H24FN9O/c1-23(21(34)26-15-7-8-18(24)25-13-15)9-3-10-32(23)22-28-20(17-4-2-11-33(17)31-22)27-19-12-16(29-30-19)14-5-6-14/h2,4,7-8,11-14H,3,5-6,9-10H2,1H3,(H,26,34)(H2,27,28,29,30,31)/t23-/m0/s1
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n/an/a 3.63E+4n/an/an/an/an/an/a



Rheinische Friedrich-Wilhelms-University of Bonn

Curated by ChEMBL


Assay Description
Inhibition of ABCC1 in human H69AR cells preincubated for 30 mins followed by calcein-AM addition measured at 60 secs time interval by fluorescence a...

J Med Chem 62: 4383-4400 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01821
BindingDB Entry DOI: 10.7270/Q2X06BDS
More data for this
Ligand-Target Pair
Multidrug resistance-associated protein 1


(Homo sapiens (Human))		BDBM50512903
PNG
(CHEMBL4561820)
Show SMILES O=C(N1CCN(Cc2cccs2)CC1)c1cc(nc2ccccc12)-c1cccnc1
Show InChI InChI=1S/C24H22N4OS/c29-24(28-12-10-27(11-13-28)17-19-6-4-14-30-19)21-15-23(18-5-3-9-25-16-18)26-22-8-2-1-7-20(21)22/h1-9,14-16H,10-13,17H2
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n/an/a 3.93E+4n/an/an/an/an/an/a



Rheinische Friedrich-Wilhelms-University of Bonn

Curated by ChEMBL


Assay Description
Inhibition of ABCC1 in human H69AR cells preincubated for 30 mins followed by calcein-AM addition measured at 60 secs time interval by fluorescence a...

J Med Chem 62: 4383-4400 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01821
BindingDB Entry DOI: 10.7270/Q2X06BDS
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Homo sapiens (Human))		BDBM50512898
PNG
(CHEMBL4519515)
Show SMILES CC1CCc2c(C1)sc1nc(nc(N3CCN(CC3)C(C(N)=O)c3ccccc3)c21)-c1cccnc1
Show InChI InChI=1S/C28H30N6OS/c1-18-9-10-21-22(16-18)36-28-23(21)27(31-26(32-28)20-8-5-11-30-17-20)34-14-12-33(13-15-34)24(25(29)35)19-6-3-2-4-7-19/h2-8,11,17-18,24H,9-10,12-16H2,1H3,(H2,29,35)
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n/an/an/an/a 361n/an/an/an/a



Rheinische Friedrich-Wilhelms-University of Bonn

Curated by ChEMBL


Assay Description
Reversal of ABCB1 (unknown origin)-mediated multidrug resistance in MDCK2 cells co-expressing MDR1 (unknown origin) assessed as potentiation of dauno...

J Med Chem 62: 4383-4400 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01821
BindingDB Entry DOI: 10.7270/Q2X06BDS
More data for this
Ligand-Target Pair
Broad substrate specificity ATP-binding cassette transporter ABCG2


(Homo sapiens (Human))		BDBM50512898
PNG
(CHEMBL4519515)
Show SMILES CC1CCc2c(C1)sc1nc(nc(N3CCN(CC3)C(C(N)=O)c3ccccc3)c21)-c1cccnc1
Show InChI InChI=1S/C28H30N6OS/c1-18-9-10-21-22(16-18)36-28-23(21)27(31-26(32-28)20-8-5-11-30-17-20)34-14-12-33(13-15-34)24(25(29)35)19-6-3-2-4-7-19/h2-8,11,17-18,24H,9-10,12-16H2,1H3,(H2,29,35)
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n/an/an/an/a 2.73E+3n/an/an/an/a



Rheinische Friedrich-Wilhelms-University of Bonn

Curated by ChEMBL


Assay Description
Reversal of ABCG2-mediated multidrug resistance in human MCF-7/MX cells assessed as potentiation of daunorubicin-induced cytotoxicity incubated for 7...

J Med Chem 62: 4383-4400 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01821
BindingDB Entry DOI: 10.7270/Q2X06BDS
More data for this
Ligand-Target Pair
Multidrug resistance-associated protein 1


(Homo sapiens (Human))		BDBM50512898
PNG
(CHEMBL4519515)
Show SMILES CC1CCc2c(C1)sc1nc(nc(N3CCN(CC3)C(C(N)=O)c3ccccc3)c21)-c1cccnc1
Show InChI InChI=1S/C28H30N6OS/c1-18-9-10-21-22(16-18)36-28-23(21)27(31-26(32-28)20-8-5-11-30-17-20)34-14-12-33(13-15-34)24(25(29)35)19-6-3-2-4-7-19/h2-8,11,17-18,24H,9-10,12-16H2,1H3,(H2,29,35)
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n/an/an/an/a 2.69E+3n/an/an/an/a



Rheinische Friedrich-Wilhelms-University of Bonn

Curated by ChEMBL


Assay Description
Reversal of ABCC1-mediated multidrug resistance in human H69AR cells assessed as potentiation of daunorubicin-induced cytotoxicity incubated for 72 h...

J Med Chem 62: 4383-4400 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01821
BindingDB Entry DOI: 10.7270/Q2X06BDS
More data for this
Ligand-Target Pair
Broad substrate specificity ATP-binding cassette transporter ABCG2


(Homo sapiens (Human))		BDBM50512898
PNG
(CHEMBL4519515)
Show SMILES CC1CCc2c(C1)sc1nc(nc(N3CCN(CC3)C(C(N)=O)c3ccccc3)c21)-c1cccnc1
Show InChI InChI=1S/C28H30N6OS/c1-18-9-10-21-22(16-18)36-28-23(21)27(31-26(32-28)20-8-5-11-30-17-20)34-14-12-33(13-15-34)24(25(29)35)19-6-3-2-4-7-19/h2-8,11,17-18,24H,9-10,12-16H2,1H3,(H2,29,35)
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n/an/an/an/a 1.31E+3n/an/an/an/a



Rheinische Friedrich-Wilhelms-University of Bonn

Curated by ChEMBL


Assay Description
Reversal of ABCG2 (unknown origin)-mediated multidrug resistance in MDCK2 cells co-expressing BCRP (unknown origin) assessed as potentiation of SN-38...

J Med Chem 62: 4383-4400 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01821
BindingDB Entry DOI: 10.7270/Q2X06BDS
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Homo sapiens (Human))		BDBM50512898
PNG
(CHEMBL4519515)
Show SMILES CC1CCc2c(C1)sc1nc(nc(N3CCN(CC3)C(C(N)=O)c3ccccc3)c21)-c1cccnc1
Show InChI InChI=1S/C28H30N6OS/c1-18-9-10-21-22(16-18)36-28-23(21)27(31-26(32-28)20-8-5-11-30-17-20)34-14-12-33(13-15-34)24(25(29)35)19-6-3-2-4-7-19/h2-8,11,17-18,24H,9-10,12-16H2,1H3,(H2,29,35)
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n/an/an/an/a 748n/an/an/an/a



Rheinische Friedrich-Wilhelms-University of Bonn

Curated by ChEMBL


Assay Description
Reversal of ABCB1-mediated multidrug resistance in human A2780/ADR cells assessed as potentiation of daunorubicin-induced cytotoxicity incubated for ...

J Med Chem 62: 4383-4400 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01821
BindingDB Entry DOI: 10.7270/Q2X06BDS
More data for this
Ligand-Target Pair
Multidrug resistance-associated protein 1


(Homo sapiens (Human))		BDBM50512898
PNG
(CHEMBL4519515)
Show SMILES CC1CCc2c(C1)sc1nc(nc(N3CCN(CC3)C(C(N)=O)c3ccccc3)c21)-c1cccnc1
Show InChI InChI=1S/C28H30N6OS/c1-18-9-10-21-22(16-18)36-28-23(21)27(31-26(32-28)20-8-5-11-30-17-20)34-14-12-33(13-15-34)24(25(29)35)19-6-3-2-4-7-19/h2-8,11,17-18,24H,9-10,12-16H2,1H3,(H2,29,35)
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n/an/an/an/a 728n/an/an/an/a



Rheinische Friedrich-Wilhelms-University of Bonn

Curated by ChEMBL


Assay Description
Reversal of ABCC1 (unknown origin)-mediated multidrug resistance in MDCK2 cells co-expressing MRP1 (unknown origin) assessed as potentiation of dauno...

J Med Chem 62: 4383-4400 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01821
BindingDB Entry DOI: 10.7270/Q2X06BDS
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%