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Compile Data Set for Download or QSAR

Found 907 hits of ec50 data for polymerid = 2127,50001079,8500   
Target
(Institution)
LigandTarget
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))
BDBM50295478
PNG
(1,16-Bis[40-((6-methyl)-4H-chromen-4-on-2-yl)pheny...)
Show SMILES Cc1ccc2oc(cc(=O)c2c1)-c1ccc(OCCOCCOCCOCCOCCOc2ccc(cc2)-c2cc(=O)c3cc(C)ccc3o2)cc1
Show InChI InChI=1S/C42H42O10/c1-29-3-13-39-35(25-29)37(43)27-41(51-39)31-5-9-33(10-6-31)49-23-21-47-19-17-45-15-16-46-18-20-48-22-24-50-34-11-7-32(8-12-34)42-28-38(44)36-26-30(2)4-14-40(36)52-42/h3-14,25-28H,15-24H2,1-2H3
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n/an/an/an/a 73n/an/an/an/a



The Hong Kong Polytechnic University

Curated by ChEMBL


Assay Description
Reversal of MRP1-mediated doxorubicin-resistance in human 2008/MRP1 cells assessed as reduction of doxorubicin IC50 percent by half


Citation and Details
More data for this
Ligand-Target Pair
Multidrug resistance-associated protein 1


(Homo sapiens (Human))
BDBM50174854
PNG
(CHEMBL200216 | N-(((1R,3S)-3-(9-chloro-3-methyl-4-...)
Show SMILES Cc1onc2c1c(=O)n([C@H]1CCC[C@@H](CNC(=O)c3ccccc3)C1)c1cccc(Cl)c21
Show InChI InChI=1S/C25H24ClN3O3/c1-15-21-23(28-32-15)22-19(26)11-6-12-20(22)29(25(21)31)18-10-5-7-16(13-18)14-27-24(30)17-8-3-2-4-9-17/h2-4,6,8-9,11-12,16,18H,5,7,10,13-14H2,1H3,(H,27,30)/t16-,18+/m1/s1
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n/an/an/an/a 93n/an/an/an/a



The Hong Kong Polytechnic University

Curated by ChEMBL


Assay Description
Reversal of MRP1-mediated doxorubicin-resistance in human HeLa-T5 cells assessed as reduction of doxorubicin IC50 percent by half


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Mus musculus)
BDBM50140825
PNG
(4-{4-[2-(3,4-Difluoro-phenyl)-ethyl]-piperazin-1-y...)
Show SMILES Fc1ccc(CCN2CCN(CC2)c2ncnc3c(C(=O)NCc4ccccn4)c4CCCCn4c23)cc1F
Show InChI InChI=1S/C29H31F2N7O/c30-22-8-7-20(17-23(22)31)9-12-36-13-15-37(16-14-36)28-27-26(34-19-35-28)25(24-6-2-4-11-38(24)27)29(39)33-18-21-5-1-3-10-32-21/h1,3,5,7-8,10,17,19H,2,4,6,9,11-16,18H2,(H,33,39)
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n/an/an/an/a 97n/an/an/an/a



Xenova Ltd.

Curated by ChEMBL


Assay Description
Effective concentration of the compound to inhibit MRP1 in potentiation assay


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Mus musculus)
BDBM50140798
PNG
(4-{4-[2-(3,4-Difluoro-phenyl)-ethyl]-piperazin-1-y...)
Show SMILES CCNC(=O)c1c2CCCCn2c2c(ncnc12)N1CCN(CCc2ccc(F)c(F)c2)CC1
Show InChI InChI=1S/C25H30F2N6O/c1-2-28-25(34)21-20-5-3-4-9-33(20)23-22(21)29-16-30-24(23)32-13-11-31(12-14-32)10-8-17-6-7-18(26)19(27)15-17/h6-7,15-16H,2-5,8-14H2,1H3,(H,28,34)
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n/an/an/an/a 100n/an/an/an/a



Xenova Ltd.

Curated by ChEMBL


Assay Description
Effective concentration of the compound to inhibit MRP1 in potentiation assay


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Mus musculus)
BDBM50140806
PNG
(4-{4-[2-(3,4-Difluoro-phenyl)-ethyl]-piperazin-1-y...)
Show SMILES NC(=O)c1c2CCCCn2c2c(ncnc12)N1CCN(CCc2ccc(F)c(F)c2)CC1
Show InChI InChI=1S/C23H26F2N6O/c24-16-5-4-15(13-17(16)25)6-8-29-9-11-30(12-10-29)23-21-20(27-14-28-23)19(22(26)32)18-3-1-2-7-31(18)21/h4-5,13-14H,1-3,6-12H2,(H2,26,32)
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n/an/an/an/a 117n/an/an/an/a



Xenova Ltd.

Curated by ChEMBL


Assay Description
Effective concentration of the compound to inhibit MRP1 in potentiation assay


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Mus musculus)
BDBM50140820
PNG
(4-{4-[2-(3,4-Difluoro-phenyl)-ethyl]-piperazin-1-y...)
Show SMILES COc1cccc(CNC(=O)c2c3CCCCn3c3c(ncnc23)N2CCN(CCc3ccc(F)c(F)c3)CC2)c1OC
Show InChI InChI=1S/C32H36F2N6O3/c1-42-26-8-5-6-22(30(26)43-2)19-35-32(41)27-25-7-3-4-12-40(25)29-28(27)36-20-37-31(29)39-16-14-38(15-17-39)13-11-21-9-10-23(33)24(34)18-21/h5-6,8-10,18,20H,3-4,7,11-17,19H2,1-2H3,(H,35,41)
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n/an/an/an/a 150n/an/an/an/a



Xenova Ltd.

Curated by ChEMBL


Assay Description
Effective concentration of the compound to inhibit MRP1 in potentiation assay


Citation and Details
More data for this
Ligand-Target Pair
Multidrug resistance-associated protein 1


(Homo sapiens (Human))
BDBM50174854
PNG
(CHEMBL200216 | N-(((1R,3S)-3-(9-chloro-3-methyl-4-...)
Show SMILES Cc1onc2c1c(=O)n([C@H]1CCC[C@@H](CNC(=O)c3ccccc3)C1)c1cccc(Cl)c21
Show InChI InChI=1S/C25H24ClN3O3/c1-15-21-23(28-32-15)22-19(26)11-6-12-20(22)29(25(21)31)18-10-5-7-16(13-18)14-27-24(30)17-8-3-2-4-9-17/h2-4,6,8-9,11-12,16,18H,5,7,10,13-14H2,1H3,(H,27,30)/t16-,18+/m1/s1
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n/an/an/an/a 180n/an/an/an/a



Eli Lilly and Company

Curated by ChEMBL


Assay Description
Inhibitory activity against MRP1 in HeLa-T5 cells


Citation and Details
More data for this
Ligand-Target Pair
Multidrug resistance-associated protein 1


(Homo sapiens (Human))
BDBM45078
PNG
(5-(1-Methyl-1H-pyrrol-2-yl)-2H-pyrazole-3-carboxyl...)
Show SMILES COc1cccc(C=NNC(=O)c2cc(n[nH]2)-c2cccn2C)c1O
Show InChI InChI=1S/C17H17N5O3/c1-22-8-4-6-14(22)12-9-13(20-19-12)17(24)21-18-10-11-5-3-7-15(25-2)16(11)23/h3-10,23H,1-2H3,(H,19,20)(H,21,24)
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n/an/an/an/a<195n/an/an/an/a



SRMLSC

Curated by PubChem BioAssay


Assay Description
Southern Research Molecular Libraries Screening Center (SRMLSC) Southern Research Institute (Birmingham, Alabama) NIH Molecular Libraries Screening C...


PubChem Bioassay (2007)

More data for this
Ligand-Target Pair
Multidrug resistance-associated protein 1


(Homo sapiens (Human))
BDBM44965
PNG
(5-acetoxy-2-[(amidinothio)methyl]-6-bromo-1-(p-tol...)
Show SMILES CCOC(=O)c1c(CSC(N)=N)n(-c2ccc(C)cc2)c2cc(Br)c(OC(C)=O)cc12
Show InChI InChI=1S/C22H22BrN3O4S/c1-4-29-21(28)20-15-9-19(30-13(3)27)16(23)10-17(15)26(18(20)11-31-22(24)25)14-7-5-12(2)6-8-14/h5-10H,4,11H2,1-3H3,(H3,24,25)
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SRMLSC

Curated by PubChem BioAssay


Assay Description
Southern Research Molecular Libraries Screening Center (SRMLSC) Southern Research Institute (Birmingham, Alabama) NIH Molecular Libraries Screening C...


PubChem Bioassay (2007)

More data for this
Ligand-Target Pair
Multidrug resistance-associated protein 1


(Homo sapiens (Human))
BDBM32135
PNG
(4-[4-(3,4-dihydroxyphenyl)-3H-1,3-thiazol-2-yliden...)
Show SMILES Oc1ccc(cc1)-c1nc(cs1)-c1ccc(O)c(O)c1
Show InChI InChI=1S/C15H11NO3S/c17-11-4-1-9(2-5-11)15-16-12(8-20-15)10-3-6-13(18)14(19)7-10/h1-8,17-19H
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SRMLSC

Curated by PubChem BioAssay


Assay Description
Southern Research Molecular Libraries Screening Center (SRMLSC) Southern Research Institute (Birmingham, Alabama) NIH Molecular Libraries Screening C...


PubChem Bioassay (2007)

More data for this
Ligand-Target Pair
Multidrug resistance-associated protein 1


(Homo sapiens (Human))
BDBM45049
PNG
(4-[(2E)-2-[5-oxidanylidene-3-phenyl-1-(4-phenyl-1,...)
Show SMILES NS(=O)(=O)c1ccc(cc1)N=Nc1c([nH]n(-c2nc(cs2)-c2ccccc2)c1=O)-c1ccccc1
Show InChI InChI=1S/C24H18N6O3S2/c25-35(32,33)19-13-11-18(12-14-19)27-28-22-21(17-9-5-2-6-10-17)29-30(23(22)31)24-26-20(15-34-24)16-7-3-1-4-8-16/h1-15,29H,(H2,25,32,33)
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n/an/an/an/a<195n/an/an/an/a



SRMLSC

Curated by PubChem BioAssay


Assay Description
Southern Research Molecular Libraries Screening Center (SRMLSC) Southern Research Institute (Birmingham, Alabama) NIH Molecular Libraries Screening C...


PubChem Bioassay (2007)

More data for this
Ligand-Target Pair
Multidrug resistance-associated protein 1


(Homo sapiens (Human))
BDBM34783
PNG
((4E)-4-[[2-[2-(3,5-dimethylpyrazol-1-yl)-6-methyl-...)
Show SMILES Cc1cc(C)n(n1)-c1nc(C)cc(N=NCc2ccc(O)cc2O)n1
Show InChI InChI=1S/C17H18N6O2/c1-10-7-16(20-17(19-10)23-12(3)6-11(2)22-23)21-18-9-13-4-5-14(24)8-15(13)25/h4-8,24-25H,9H2,1-3H3
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n/an/an/an/a<195n/an/an/an/a



SRMLSC

Curated by PubChem BioAssay


Assay Description
Southern Research Molecular Libraries Screening Center (SRMLSC) Southern Research Institute (Birmingham, Alabama) NIH Molecular Libraries Screening C...


PubChem Bioassay (2007)

More data for this
Ligand-Target Pair
Multidrug resistance-associated protein 1


(Homo sapiens (Human))
BDBM33053
PNG
(4-(2,3-dihydro-1H-perimidin-2-yl)-2,6-dimethoxy-ph...)
Show SMILES COc1cc(cc(OC)c1O)C1Nc2cccc3cccc(N1)c23
Show InChI InChI=1S/C19H18N2O3/c1-23-15-9-12(10-16(24-2)18(15)22)19-20-13-7-3-5-11-6-4-8-14(21-19)17(11)13/h3-10,19-22H,1-2H3
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n/an/an/an/a<195n/an/an/an/a



SRMLSC

Curated by PubChem BioAssay


Assay Description
Southern Research Molecular Libraries Screening Center (SRMLSC) Southern Research Institute (Birmingham, Alabama) NIH Molecular Libraries Screening C...


PubChem Bioassay (2007)

More data for this
Ligand-Target Pair
Multidrug resistance-associated protein 1


(Homo sapiens (Human))
BDBM38912
PNG
(7-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-1-(2,4-d...)
Show SMILES NC1C2CN(CC12)c1nc2n(cc(C(O)=O)c(=O)c2cc1F)-c1ccc(F)cc1F
Show InChI InChI=1S/C20H15F3N4O3/c21-8-1-2-15(13(22)3-8)27-7-12(20(29)30)17(28)9-4-14(23)19(25-18(9)27)26-5-10-11(6-26)16(10)24/h1-4,7,10-11,16H,5-6,24H2,(H,29,30)
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n/an/an/an/a<195n/an/an/an/a



SRMLSC

Curated by PubChem BioAssay


Assay Description
Southern Research Molecular Libraries Screening Center (SRMLSC) Southern Research Institute (Birmingham, Alabama) NIH Molecular Libraries Screening C...


PubChem Bioassay (2007)

More data for this
Ligand-Target Pair
Multidrug resistance-associated protein 1


(Homo sapiens (Human))
BDBM50325541
PNG
(CHEMBL1224483 | CHEMBL1229058 | S-(2,4-Dichloroben...)
Show SMILES NC(=N)SCc1ccc(Cl)cc1Cl
Show InChI InChI=1S/C8H8Cl2N2S/c9-6-2-1-5(7(10)3-6)4-13-8(11)12/h1-3H,4H2,(H3,11,12)
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n/an/an/an/a<195n/an/an/an/a



SRMLSC

Curated by PubChem BioAssay


Assay Description
Southern Research Molecular Libraries Screening Center (SRMLSC) Southern Research Institute (Birmingham, Alabama) NIH Molecular Libraries Screening C...


PubChem Bioassay (2007)

More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Mus musculus)
BDBM50140803
PNG
(4-{4-[2-(3,4-Difluoro-phenyl)-ethyl]-piperazin-1-y...)
Show SMILES Fc1ccc(CCN2CCN(CC2)c2ncnc3c(C(=O)Nc4cccnc4)c4CCCCn4c23)cc1F
Show InChI InChI=1S/C28H29F2N7O/c29-21-7-6-19(16-22(21)30)8-11-35-12-14-36(15-13-35)27-26-25(32-18-33-27)24(23-5-1-2-10-37(23)26)28(38)34-20-4-3-9-31-17-20/h3-4,6-7,9,16-18H,1-2,5,8,10-15H2,(H,34,38)
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n/an/an/an/a 235n/an/an/an/a



Xenova Ltd.

Curated by ChEMBL


Assay Description
Effective concentration of the compound to inhibit MRP1 in potentiation assay


Citation and Details
More data for this
Ligand-Target Pair
Multidrug resistance-associated protein 1


(Homo sapiens (Human))
BDBM50174852
PNG
(CHEMBL198648 | rac-N-((3-(9-chloro-3-methyl-4-oxoi...)
Show SMILES COc1cc(cc(OC)c1OC)C(=O)NC[C@@H]1CCC[C@@H](C1)n1c2cccc(Cl)c2c2noc(C)c2c1=O
Show InChI InChI=1S/C28H30ClN3O6/c1-15-23-25(31-38-15)24-19(29)9-6-10-20(24)32(28(23)34)18-8-5-7-16(11-18)14-30-27(33)17-12-21(35-2)26(37-4)22(13-17)36-3/h6,9-10,12-13,16,18H,5,7-8,11,14H2,1-4H3,(H,30,33)/t16-,18+/m1/s1
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n/an/an/an/a 250n/an/an/an/a



Eli Lilly and Company

Curated by ChEMBL


Assay Description
Inhibitory activity against MRP1 in HeLa-T5 cells


Citation and Details
More data for this
Ligand-Target Pair
Multidrug resistance-associated protein 1


(Homo sapiens (Human))
BDBM50174855
PNG
(CHEMBL437892 | rac-N-((3-(9-chloro-3-methyl-4-oxoi...)
Show SMILES COc1cc(cc(OC)c1OC)C(=O)NC[C@H]1CCC[C@@H](C1)n1c2cccc(Cl)c2c2noc(C)c2c1=O
Show InChI InChI=1S/C28H30ClN3O6/c1-15-23-25(31-38-15)24-19(29)9-6-10-20(24)32(28(23)34)18-8-5-7-16(11-18)14-30-27(33)17-12-21(35-2)26(37-4)22(13-17)36-3/h6,9-10,12-13,16,18H,5,7-8,11,14H2,1-4H3,(H,30,33)/t16-,18-/m0/s1
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n/an/an/an/a 420n/an/an/an/a



Eli Lilly and Company

Curated by ChEMBL


Assay Description
Inhibitory activity against MRP1 in HeLa-T5 cells


Citation and Details
More data for this
Ligand-Target Pair
Multidrug resistance-associated protein 1


(Homo sapiens (Human))
BDBM40532
PNG
(2-[4-(2,3-dimethylphenyl)piperazin-1-yl]carbonyl-1...)
Show SMILES Cc1cccc(N2CCN(CC2)C(=O)c2cc3c(n2C)c2ccccc2n(C)c3=O)c1C
Show InChI InChI=1S/C26H28N4O2/c1-17-8-7-11-21(18(17)2)29-12-14-30(15-13-29)26(32)23-16-20-24(27(23)3)19-9-5-6-10-22(19)28(4)25(20)31/h5-11,16H,12-15H2,1-4H3
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n/an/an/an/a 440n/an/an/an/a



SRMLSC

Curated by PubChem BioAssay


Assay Description
Southern Research Molecular Libraries Screening Center (SRMLSC) Southern Research Institute (Birmingham, Alabama) NIH Molecular Libraries Screening C...


PubChem Bioassay (2007)

More data for this
Ligand-Target Pair
Multidrug resistance-associated protein 1


(Homo sapiens (Human))
BDBM44997
PNG
((3E)-2-amino-3-[(4-methylphenyl)hydrazinylidene]-5...)
Show SMILES Cc1ccc(cc1)N=Nc1c(N)[nH]n2c1nc(cc2=O)-c1ccccc1
Show InChI InChI=1S/C19H16N6O/c1-12-7-9-14(10-8-12)22-23-17-18(20)24-25-16(26)11-15(21-19(17)25)13-5-3-2-4-6-13/h2-11,24H,20H2,1H3
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SRMLSC

Curated by PubChem BioAssay


Assay Description
Southern Research Molecular Libraries Screening Center (SRMLSC) Southern Research Institute (Birmingham, Alabama) NIH Molecular Libraries Screening C...


PubChem Bioassay (2007)

More data for this
Ligand-Target Pair
Multidrug resistance-associated protein 1


(Homo sapiens (Human))
BDBM45037
PNG
((2Z)-2-[(2-hydroxy-5-nitro-anilino)methylene]benzo...)
Show SMILES Oc1ccc(cc1\[NH+]=C\[c-]1sc2ccccc2c1=O)[N+]([O-])=O
Show InChI InChI=1S/C15H9N2O4S/c18-12-6-5-9(17(20)21)7-11(12)16-8-14-15(19)10-3-1-2-4-13(10)22-14/h1-8,18H/q-1/p+1/b16-8+
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SRMLSC

Curated by PubChem BioAssay


Assay Description
Southern Research Molecular Libraries Screening Center (SRMLSC) Southern Research Institute (Birmingham, Alabama) NIH Molecular Libraries Screening C...


PubChem Bioassay (2007)

More data for this
Ligand-Target Pair
Multidrug resistance-associated protein 1


(Homo sapiens (Human))
BDBM45056
PNG
(7-(difluoromethyl)-3-[(2-ethyl-1H-imidazol-1-yl)ca...)
Show SMILES CCc1nccn1C(=O)c1cnn2c(cc(nc12)-c1ccc(C)cc1)C(F)F
Show InChI InChI=1S/C20H17F2N5O/c1-3-17-23-8-9-26(17)20(28)14-11-24-27-16(18(21)22)10-15(25-19(14)27)13-6-4-12(2)5-7-13/h4-11,18H,3H2,1-2H3
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n/an/an/an/a 523n/an/an/an/a



SRMLSC

Curated by PubChem BioAssay


Assay Description
Southern Research Molecular Libraries Screening Center (SRMLSC) Southern Research Institute (Birmingham, Alabama) NIH Molecular Libraries Screening C...


PubChem Bioassay (2007)

More data for this
Ligand-Target Pair
Multidrug resistance-associated protein 1


(Homo sapiens (Human))
BDBM44572
PNG
(3-(phenylmethyl)-5-[1-(phenylsulfonyl)piperidin-3-...)
Show SMILES O=c1[nH]c(nc2n(Cc3ccccc3)nnc12)C1CCCN(C1)S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C22H22N6O3S/c29-22-19-21(28(26-25-19)14-16-8-3-1-4-9-16)23-20(24-22)17-10-7-13-27(15-17)32(30,31)18-11-5-2-6-12-18/h1-6,8-9,11-12,17H,7,10,13-15H2,(H,23,24,29)
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SRMLSC

Curated by PubChem BioAssay


Assay Description
Southern Research Molecular Libraries Screening Center (SRMLSC) Southern Research Institute (Birmingham, Alabama) NIH Molecular Libraries Screening C...


PubChem Bioassay (2007)

More data for this
Ligand-Target Pair
Multidrug resistance-associated protein 1


(Homo sapiens (Human))
BDBM45156
PNG
(MLS000696981 | N'-[(E)-(3-bromanyl-6-oxidanylidene...)
Show SMILES Oc1ccc(Br)cc1C=NNC(=O)CCc1ccccc1
Show InChI InChI=1S/C16H15BrN2O2/c17-14-7-8-15(20)13(10-14)11-18-19-16(21)9-6-12-4-2-1-3-5-12/h1-5,7-8,10-11,20H,6,9H2,(H,19,21)
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SRMLSC

Curated by PubChem BioAssay


Assay Description
Southern Research Molecular Libraries Screening Center (SRMLSC) Southern Research Institute (Birmingham, Alabama) NIH Molecular Libraries Screening C...


PubChem Bioassay (2007)

More data for this
Ligand-Target Pair
Multidrug resistance-associated protein 1


(Homo sapiens (Human))
BDBM45127
PNG
(2,3-Dihydro-benzo[1,4]dioxine-2-carboxylic acid [1...)
Show SMILES COc1cccc(C=NNC(=O)CNC(=O)C2COc3ccccc3O2)c1O
Show InChI InChI=1S/C19H19N3O6/c1-26-15-8-4-5-12(18(15)24)9-21-22-17(23)10-20-19(25)16-11-27-13-6-2-3-7-14(13)28-16/h2-9,16,24H,10-11H2,1H3,(H,20,25)(H,22,23)
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n/an/an/an/a 637n/an/an/an/a



SRMLSC

Curated by PubChem BioAssay


Assay Description
Southern Research Molecular Libraries Screening Center (SRMLSC) Southern Research Institute (Birmingham, Alabama) NIH Molecular Libraries Screening C...


PubChem Bioassay (2007)

More data for this
Ligand-Target Pair
Multidrug resistance-associated protein 1


(Homo sapiens (Human))
BDBM45283
PNG
(10H-pyrazino[2,3-b][1,4]benzothiazine | MLS0006981...)
Show SMILES N1c2ccccc2Sc2nccnc12
Show InChI InChI=1S/C10H7N3S/c1-2-4-8-7(3-1)13-9-10(14-8)12-6-5-11-9/h1-6H,(H,11,13)
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n/an/an/an/a 637n/an/an/an/a



SRMLSC

Curated by PubChem BioAssay


Assay Description
Southern Research Molecular Libraries Screening Center (SRMLSC) Southern Research Institute (Birmingham, Alabama) NIH Molecular Libraries Screening C...


PubChem Bioassay (2007)

More data for this
Ligand-Target Pair
Multidrug resistance-associated protein 1


(Homo sapiens (Human))
BDBM50174853
PNG
(CHEMBL199217 | rac-N-((3-(9-chloro-3-methyl-4-oxoi...)
Show SMILES Cc1onc2c1c(=O)n([C@H]1CCC[C@H](CNC(=O)c3ccccc3)C1)c1cccc(Cl)c21
Show InChI InChI=1S/C25H24ClN3O3/c1-15-21-23(28-32-15)22-19(26)11-6-12-20(22)29(25(21)31)18-10-5-7-16(13-18)14-27-24(30)17-8-3-2-4-9-17/h2-4,6,8-9,11-12,16,18H,5,7,10,13-14H2,1H3,(H,27,30)/t16-,18-/m0/s1
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n/an/an/an/a 640n/an/an/an/a



Eli Lilly and Company

Curated by ChEMBL


Assay Description
Inhibitory activity against MRP1 in HeLa-T5 cells


Citation and Details
More data for this
Ligand-Target Pair
Multidrug resistance-associated protein 1


(Homo sapiens (Human))
BDBM45140
PNG
(2-(3,5-dimethyl-1-pyrazolyl)-N-[(4-methoxyphenyl)m...)
Show SMILES COc1ccc(CN=Nc2cc(C)nc(n2)-n2nc(C)cc2C)cc1
Show InChI InChI=1S/C18H20N6O/c1-12-10-17(21-18(20-12)24-14(3)9-13(2)23-24)22-19-11-15-5-7-16(25-4)8-6-15/h5-10H,11H2,1-4H3
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SRMLSC

Curated by PubChem BioAssay


Assay Description
Southern Research Molecular Libraries Screening Center (SRMLSC) Southern Research Institute (Birmingham, Alabama) NIH Molecular Libraries Screening C...


PubChem Bioassay (2007)

More data for this
Ligand-Target Pair
Multidrug resistance-associated protein 1


(Homo sapiens (Human))
BDBM45193
PNG
((3,5-Dimethyl-4-nitro-pyrazol-1-yl)-acetic acid [1...)
Show SMILES COc1cccc(\C=[NH+]\NC(=O)Cn2nc(C)c(c2C)[N+]([O-])=O)c1[O-]
Show InChI InChI=1S/C15H17N5O5/c1-9-14(20(23)24)10(2)19(18-9)8-13(21)17-16-7-11-5-4-6-12(25-3)15(11)22/h4-7,22H,8H2,1-3H3,(H,17,21)/b16-7+
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SRMLSC

Curated by PubChem BioAssay


Assay Description
Southern Research Molecular Libraries Screening Center (SRMLSC) Southern Research Institute (Birmingham, Alabama) NIH Molecular Libraries Screening C...


PubChem Bioassay (2007)

More data for this
Ligand-Target Pair
Multidrug resistance-associated protein 1


(Homo sapiens (Human))
BDBM44983
PNG
(4-(1-oxoheptylamino)-N-(3-pyridinylmethylideneamin...)
Show SMILES CCCCCCC(=O)Nc1ccc(cc1)C(=O)NN=Cc1cccnc1
Show InChI InChI=1S/C20H24N4O2/c1-2-3-4-5-8-19(25)23-18-11-9-17(10-12-18)20(26)24-22-15-16-7-6-13-21-14-16/h6-7,9-15H,2-5,8H2,1H3,(H,23,25)(H,24,26)
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SRMLSC

Curated by PubChem BioAssay


Assay Description
Southern Research Molecular Libraries Screening Center (SRMLSC) Southern Research Institute (Birmingham, Alabama) NIH Molecular Libraries Screening C...


PubChem Bioassay (2007)

More data for this
Ligand-Target Pair
Multidrug resistance-associated protein 1


(Homo sapiens (Human))
BDBM45146
PNG
(2-[3-(7-Methyl-indolo[2,3-b]quinoxalin-6-yl)-propy...)
Show SMILES Cc1cccc2c3nc4ccccc4nc3n(CCCN3C(=O)c4ccccc4C3=O)c12
Show InChI InChI=1S/C26H20N4O2/c1-16-8-6-11-19-22-24(28-21-13-5-4-12-20(21)27-22)29(23(16)19)14-7-15-30-25(31)17-9-2-3-10-18(17)26(30)32/h2-6,8-13H,7,14-15H2,1H3
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n/an/an/an/a 717n/an/an/an/a



SRMLSC

Curated by PubChem BioAssay


Assay Description
Southern Research Molecular Libraries Screening Center (SRMLSC) Southern Research Institute (Birmingham, Alabama) NIH Molecular Libraries Screening C...


PubChem Bioassay (2007)

More data for this
Ligand-Target Pair
Multidrug resistance-associated protein 1


(Homo sapiens (Human))
BDBM45002
PNG
(Benzoic acid 4-bromo-2-[(5-methyl-2H-pyrazole-3-ca...)
Show SMILES Cc1cc([nH]n1)C(=O)NN=Cc1cc(Br)ccc1OC(=O)c1ccccc1
Show InChI InChI=1S/C19H15BrN4O3/c1-12-9-16(23-22-12)18(25)24-21-11-14-10-15(20)7-8-17(14)27-19(26)13-5-3-2-4-6-13/h2-11H,1H3,(H,22,23)(H,24,25)
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n/an/an/an/a 808n/an/an/an/a



SRMLSC

Curated by PubChem BioAssay


Assay Description
Southern Research Molecular Libraries Screening Center (SRMLSC) Southern Research Institute (Birmingham, Alabama) NIH Molecular Libraries Screening C...


PubChem Bioassay (2007)

More data for this
Ligand-Target Pair
Multidrug resistance-associated protein 1


(Homo sapiens (Human))
BDBM45135
PNG
(3-[N'-[(E)-(2-hydroxy-4-keto-cyclohexa-2,5-dien-1-...)
Show SMILES COc1ccc(Cc2nnc(N=NCc3ccc(O)cc3O)[nH]c2=O)cc1OC
Show InChI InChI=1S/C19H19N5O5/c1-28-16-6-3-11(8-17(16)29-2)7-14-18(27)21-19(24-22-14)23-20-10-12-4-5-13(25)9-15(12)26/h3-6,8-9,25-26H,7,10H2,1-2H3,(H,21,24,27)
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n/an/an/an/a 836n/an/an/an/a



SRMLSC

Curated by PubChem BioAssay


Assay Description
Southern Research Molecular Libraries Screening Center (SRMLSC) Southern Research Institute (Birmingham, Alabama) NIH Molecular Libraries Screening C...


PubChem Bioassay (2007)

More data for this
Ligand-Target Pair
Multidrug resistance-associated protein 1


(Homo sapiens (Human))
BDBM33084
PNG
(5-[4-(dimethylamino)phenyl]imino-1-(2-hydroxyethyl...)
Show SMILES CN(C)c1ccc(cc1)\N=C1/C(C)=C(C#N)C(=O)N(CCO)C1=O
Show InChI InChI=1S/C17H18N4O3/c1-11-14(10-18)16(23)21(8-9-22)17(24)15(11)19-12-4-6-13(7-5-12)20(2)3/h4-7,22H,8-9H2,1-3H3/b19-15+
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SRMLSC

Curated by PubChem BioAssay


Assay Description
Southern Research Molecular Libraries Screening Center (SRMLSC) Southern Research Institute (Birmingham, Alabama) NIH Molecular Libraries Screening C...


PubChem Bioassay (2007)

More data for this
Ligand-Target Pair
Multidrug resistance-associated protein 1


(Homo sapiens (Human))
BDBM44651
PNG
(1,3-dimethyl-8-[(2-methyl-1-piperidinyl)methyl]-7-...)
Show SMILES CCCCCn1c(CN2CCCCC2C)nc2n(C)c(=O)n(C)c(=O)c12
Show InChI InChI=1S/C19H31N5O2/c1-5-6-8-12-24-15(13-23-11-9-7-10-14(23)2)20-17-16(24)18(25)22(4)19(26)21(17)3/h14H,5-13H2,1-4H3
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SRMLSC

Curated by PubChem BioAssay


Assay Description
Southern Research Molecular Libraries Screening Center (SRMLSC) Southern Research Institute (Birmingham, Alabama) NIH Molecular Libraries Screening C...


PubChem Bioassay (2007)

More data for this
Ligand-Target Pair
Multidrug resistance-associated protein 1


(Homo sapiens (Human))
BDBM44847
PNG
((4-Benzhydryl-piperazin-1-yl)-(5-thiophen-2-yl-7-t...)
Show SMILES FC(F)(F)c1cc(nc2c(cnn12)C(=O)N1CCN(CC1)C(c1ccccc1)c1ccccc1)-c1cccs1
Show InChI InChI=1S/C29H24F3N5OS/c30-29(31,32)25-18-23(24-12-7-17-39-24)34-27-22(19-33-37(25)27)28(38)36-15-13-35(14-16-36)26(20-8-3-1-4-9-20)21-10-5-2-6-11-21/h1-12,17-19,26H,13-16H2
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n/an/an/an/a 916n/an/an/an/a



SRMLSC

Curated by PubChem BioAssay


Assay Description
Southern Research Molecular Libraries Screening Center (SRMLSC) Southern Research Institute (Birmingham, Alabama) NIH Molecular Libraries Screening C...


PubChem Bioassay (2007)

More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50114574
PNG
(CHEMBL3608921)
Show SMILES COC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc2-c3ccc(NC(=O)[C@@H]4CCCN4C(=O)[C@H](NC(=O)OC)c4ccccc4)cc3C(F)(F)c2c1)c1ccccc1
Show InChI InChI=1/C43H42F2N6O8/c1-58-41(56)48-35(25-11-5-3-6-12-25)39(54)50-21-9-15-33(50)37(52)46-27-17-19-29-30-20-18-28(24-32(30)43(44,45)31(29)23-27)47-38(53)34-16-10-22-51(34)40(55)36(49-42(57)59-2)26-13-7-4-8-14-26/h3-8,11-14,17-20,23-24,33-36H,9-10,15-16,21-22H2,1-2H3,(H,46,52)(H,47,53)(H,48,56)(H,49,57)/t33-,34-,35+,36+/s2
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Seoul National University

Curated by ChEMBL


Assay Description
Inhibition of human CYP3A4 by luminometry


Citation and Details
More data for this
Ligand-Target Pair
Multidrug resistance-associated protein 1


(Homo sapiens (Human))
BDBM33090
PNG
((4E)-4-[[(2-ethylimino-4-methyl-1,3-thiazol-3-yl)a...)
Show SMILES CCN=c1scc(C)n1N=Cc1ccc(O)c(O)c1O
Show InChI InChI=1S/C13H15N3O3S/c1-3-14-13-16(8(2)7-20-13)15-6-9-4-5-10(17)12(19)11(9)18/h4-7,17-19H,3H2,1-2H3
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n/an/an/an/a 985n/an/an/an/a



SRMLSC

Curated by PubChem BioAssay


Assay Description
Southern Research Molecular Libraries Screening Center (SRMLSC) Southern Research Institute (Birmingham, Alabama) NIH Molecular Libraries Screening C...


PubChem Bioassay (2007)

More data for this
Ligand-Target Pair
Multidrug resistance-associated protein 1


(Homo sapiens (Human))
BDBM44727
PNG
(2-[4-(5-chloranyl-2-methyl-phenyl)piperazin-1-yl]c...)
Show SMILES Cc1ccc(Cl)cc1N1CCN(CC1)C(=O)c1cc2c(n1C)c1ccccc1n(C)c2=O
Show InChI InChI=1S/C25H25ClN4O2/c1-16-8-9-17(26)14-21(16)29-10-12-30(13-11-29)25(32)22-15-19-23(27(22)2)18-6-4-5-7-20(18)28(3)24(19)31/h4-9,14-15H,10-13H2,1-3H3
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n/an/an/an/a 1.00E+3n/an/an/an/a



SRMLSC

Curated by PubChem BioAssay


Assay Description
Southern Research Molecular Libraries Screening Center (SRMLSC) Southern Research Institute (Birmingham, Alabama) NIH Molecular Libraries Screening C...


PubChem Bioassay (2007)

More data for this
Ligand-Target Pair
Multidrug resistance-associated protein 1


(Homo sapiens (Human))
BDBM45160
PNG
(MLS000723318 | N-(4-acetylphenyl)-4-[(5Z)-4-keto-5...)
Show SMILES CC(=O)c1ccc(NC(=O)CCCN2C(=S)SC(=CC(C)=Cc3ccccc3)C2=O)cc1
Show InChI InChI=1S/C25H24N2O3S2/c1-17(15-19-7-4-3-5-8-19)16-22-24(30)27(25(31)32-22)14-6-9-23(29)26-21-12-10-20(11-13-21)18(2)28/h3-5,7-8,10-13,15-16H,6,9,14H2,1-2H3,(H,26,29)
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n/an/an/an/a 1.01E+3n/an/an/an/a



SRMLSC

Curated by PubChem BioAssay


Assay Description
Southern Research Molecular Libraries Screening Center (SRMLSC) Southern Research Institute (Birmingham, Alabama) NIH Molecular Libraries Screening C...


PubChem Bioassay (2007)

More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50114573
PNG
(CHEMBL3608920)
Show SMILES COC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc2-c3ccc(NC(=O)[C@@H]4CCCN4C(=O)[C@H](NC(=O)OC)c4ccccc4)cc3C(C)(C)c2c1)c1ccccc1
Show InChI InChI=1/C45H48N6O8/c1-45(2)33-25-29(46-39(52)35-17-11-23-50(35)41(54)37(48-43(56)58-3)27-13-7-5-8-14-27)19-21-31(33)32-22-20-30(26-34(32)45)47-40(53)36-18-12-24-51(36)42(55)38(49-44(57)59-4)28-15-9-6-10-16-28/h5-10,13-16,19-22,25-26,35-38H,11-12,17-18,23-24H2,1-4H3,(H,46,52)(H,47,53)(H,48,56)(H,49,57)/t35-,36-,37+,38+/s2
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Seoul National University

Curated by ChEMBL


Assay Description
Inhibition of human CYP3A4 by luminometry


Citation and Details
More data for this
Ligand-Target Pair
Multidrug resistance-associated protein 1


(Homo sapiens (Human))
BDBM45090
PNG
(1-(2-Diethylamino-ethyl)-1-(6,8-dimethyl-2-oxo-1,2...)
Show SMILES CCN(CC)CCN(Cc1cc2cc(C)cc(C)c2[nH]c1=O)C(=S)NCc1ccco1
Show InChI InChI=1S/C24H32N4O2S/c1-5-27(6-2)9-10-28(24(31)25-15-21-8-7-11-30-21)16-20-14-19-13-17(3)12-18(4)22(19)26-23(20)29/h7-8,11-14H,5-6,9-10,15-16H2,1-4H3,(H,25,31)(H,26,29)
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n/an/an/an/a 1.03E+3n/an/an/an/a



SRMLSC

Curated by PubChem BioAssay


Assay Description
Southern Research Molecular Libraries Screening Center (SRMLSC) Southern Research Institute (Birmingham, Alabama) NIH Molecular Libraries Screening C...


PubChem Bioassay (2007)

More data for this
Ligand-Target Pair
Multidrug resistance-associated protein 1


(Homo sapiens (Human))
BDBM45138
PNG
(2-N-benzyl-4-N-[(2-chlorophenyl)methylideneamino]-...)
Show SMILES Cc1cc(N=NCc2ccccc2Cl)nc(NCc2ccccc2)n1
Show InChI InChI=1S/C19H18ClN5/c1-14-11-18(25-22-13-16-9-5-6-10-17(16)20)24-19(23-14)21-12-15-7-3-2-4-8-15/h2-11H,12-13H2,1H3,(H,21,23,24)
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n/an/an/an/a 1.08E+3n/an/an/an/a



SRMLSC

Curated by PubChem BioAssay


Assay Description
Southern Research Molecular Libraries Screening Center (SRMLSC) Southern Research Institute (Birmingham, Alabama) NIH Molecular Libraries Screening C...


PubChem Bioassay (2007)

More data for this
Ligand-Target Pair
Multidrug resistance-associated protein 1


(Homo sapiens (Human))
BDBM44973
PNG
(MLS000324799 | N-(4-chlorophenyl)-2-(6-ethyl-4-ket...)
Show SMILES CCC1(C)Cc2c(CO1)sc1nnn(CC(=O)Nc3ccc(Cl)cc3)c(=O)c21
Show InChI InChI=1S/C19H19ClN4O3S/c1-3-19(2)8-13-14(10-27-19)28-17-16(13)18(26)24(23-22-17)9-15(25)21-12-6-4-11(20)5-7-12/h4-7H,3,8-10H2,1-2H3,(H,21,25)
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n/an/an/an/a 1.09E+3n/an/an/an/a



SRMLSC

Curated by PubChem BioAssay


Assay Description
Southern Research Molecular Libraries Screening Center (SRMLSC) Southern Research Institute (Birmingham, Alabama) NIH Molecular Libraries Screening C...


PubChem Bioassay (2007)

More data for this
Ligand-Target Pair
Multidrug resistance-associated protein 1


(Homo sapiens (Human))
BDBM44683
PNG
(2-[[1-oxo-2-(1H-1,2,4-triazol-5-ylthio)ethyl]amino...)
Show SMILES CCOC(=O)c1c(NC(=O)CSc2nnc[nH]2)scc1-c1cccs1
Show InChI InChI=1S/C15H14N4O3S3/c1-2-22-14(21)12-9(10-4-3-5-23-10)6-24-13(12)18-11(20)7-25-15-16-8-17-19-15/h3-6,8H,2,7H2,1H3,(H,18,20)(H,16,17,19)
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n/an/an/an/a 1.09E+3n/an/an/an/a



SRMLSC

Curated by PubChem BioAssay


Assay Description
Southern Research Molecular Libraries Screening Center (SRMLSC) Southern Research Institute (Birmingham, Alabama) NIH Molecular Libraries Screening C...


PubChem Bioassay (2007)

More data for this
Ligand-Target Pair
Multidrug resistance-associated protein 1


(Homo sapiens (Human))
BDBM45144
PNG
(3-Amino-2-(4-methoxy-benzoyl)-4-(4-methoxycarbonyl...)
Show SMILES CCOC(=O)C1C(c2c(N)c(sc2N=C1C)C(=O)c1ccc(OC)cc1)c1ccc(cc1)C(=O)OC
Show InChI InChI=1S/C27H26N2O6S/c1-5-35-27(32)19-14(2)29-25-21(20(19)15-6-8-17(9-7-15)26(31)34-4)22(28)24(36-25)23(30)16-10-12-18(33-3)13-11-16/h6-13,19-20H,5,28H2,1-4H3
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n/an/an/an/a 1.10E+3n/an/an/an/a



SRMLSC

Curated by PubChem BioAssay


Assay Description
Southern Research Molecular Libraries Screening Center (SRMLSC) Southern Research Institute (Birmingham, Alabama) NIH Molecular Libraries Screening C...


PubChem Bioassay (2007)

More data for this
Ligand-Target Pair
Multidrug resistance-associated protein 1


(Homo sapiens (Human))
BDBM50030673
PNG
(CHEMBL3342124)
Show SMILES COCCOC(=O)c1c(C)nc2sc(C(=O)c3ccc(OC)cc3)c(N)c2c1-c1cc(OC)c(OC)c(OC)c1
Show InChI InChI=1S/C29H30N2O8S/c1-15-21(29(33)39-12-11-34-2)22(17-13-19(36-4)26(38-6)20(14-17)37-5)23-24(30)27(40-28(23)31-15)25(32)16-7-9-18(35-3)10-8-16/h7-10,13-14H,11-12,30H2,1-6H3
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n/an/an/an/a 1.10E+3n/an/an/an/a



Institute of Organic Synthesis

Curated by ChEMBL


Assay Description
Modulation of MRP1 mediated drug efflux in doxorubicin-resistant human H69 cells assessed as accumulation of calcein AM incubated for 15 mins prior t...


Citation and Details
More data for this
Ligand-Target Pair
Multidrug resistance-associated protein 1


(Homo sapiens (Human))
BDBM44881
PNG
(1-[bis(4-morpholinyl)phosphoryl]-N'-(4-methoxyphen...)
Show SMILES COc1ccc([N-]C(=[NH+]Nc2ccc(cc2)[N+]([O-])=O)P(=O)(N2CCOCC2)N2CCOCC2)cc1
Show InChI InChI=1S/C22H28N6O6P/c1-32-21-8-4-18(5-9-21)23-22(25-24-19-2-6-20(7-3-19)28(29)30)35(31,26-10-14-33-15-11-26)27-12-16-34-17-13-27/h2-9,24H,10-17H2,1H3/q-1/p+1
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n/an/an/an/a 1.12E+3n/an/an/an/a



SRMLSC

Curated by PubChem BioAssay


Assay Description
Southern Research Molecular Libraries Screening Center (SRMLSC) Southern Research Institute (Birmingham, Alabama) NIH Molecular Libraries Screening C...


PubChem Bioassay (2007)

More data for this
Ligand-Target Pair
Multidrug resistance-associated protein 1


(Homo sapiens (Human))
BDBM44904
PNG
((Z)-3-(4-hydroxyanilino)-2-nitro-2-propenoic acid ...)
Show SMILES COC(=O)C(C=Nc1ccc(O)cc1)[N+]([O-])=O
Show InChI InChI=1S/C10H10N2O5/c1-17-10(14)9(12(15)16)6-11-7-2-4-8(13)5-3-7/h2-6,9,13H,1H3
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n/an/an/an/a 1.12E+3n/an/an/an/a



SRMLSC

Curated by PubChem BioAssay


Assay Description
Southern Research Molecular Libraries Screening Center (SRMLSC) Southern Research Institute (Birmingham, Alabama) NIH Molecular Libraries Screening C...


PubChem Bioassay (2007)

More data for this
Ligand-Target Pair
Multidrug resistance-associated protein 1


(Homo sapiens (Human))
BDBM40570
PNG
(2-(2-furanyl)-2,3-dihydro-1H-perimidine | 2-(2-fur...)
Show SMILES N1C(Nc2cccc3cccc1c23)c1ccco1
Show InChI InChI=1S/C15H12N2O/c1-4-10-5-2-7-12-14(10)11(6-1)16-15(17-12)13-8-3-9-18-13/h1-9,15-17H
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n/an/an/an/a 1.13E+3n/an/an/an/a



SRMLSC

Curated by PubChem BioAssay


Assay Description
Southern Research Molecular Libraries Screening Center (SRMLSC) Southern Research Institute (Birmingham, Alabama) NIH Molecular Libraries Screening C...


PubChem Bioassay (2007)

More data for this
Ligand-Target Pair
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