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PubChem AID 844

Compile Data Set for Download or QSAR

Found 803 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))
BDBM41643
PNG
(({2-[5-(4-Methoxy-phenoxymethyl)-4-methyl-4H-[1,2,...)
Show SMILES CCOC(=O)CN(C(=O)CSc1nnc(COc2ccc(OC)cc2)n1C)c1ccccc1
Show InChI InChI=1S/C23H26N4O5S/c1-4-31-22(29)14-27(17-8-6-5-7-9-17)21(28)16-33-23-25-24-20(26(23)2)15-32-19-12-10-18(30-3)11-13-19/h5-13H,4,14-16H2,1-3H3
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n/an/an/an/a 3.26E+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)


BindingDB Entry DOI: 10.7270/Q25719FH
More data for this
Ligand-Target Pair
Multidrug resistance-associated protein 1


(Homo sapiens (Human))
BDBM41132
PNG
(MLS000028542 | SMR000058333 | TRIAMCINOLONE | cid_...)
Show SMILES C[C@]12C[C@H](O)[C@@]3(F)[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1C[C@@H](O)[C@]2(O)C(=O)CO
Show InChI InChI=1S/C21H27FO6/c1-18-6-5-12(24)7-11(18)3-4-13-14-8-15(25)21(28,17(27)10-23)19(14,2)9-16(26)20(13,18)22/h5-7,13-16,23,25-26,28H,3-4,8-10H2,1-2H3/t13-,14-,15+,16-,18-,19-,20-,21-/m0/s1
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n/an/an/an/a 7.62E+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)


BindingDB Entry DOI: 10.7270/Q25719FH
More data for this
Ligand-Target Pair
Multidrug resistance-associated protein 1


(Homo sapiens (Human))
BDBM44584
PNG
(3-(2,6-dimethyl-4-oxidanylidene-5-phenyl-pyrimidin...)
Show SMILES Cc1nc(=O)c(c(C)n1-c1cccc(c1)C(O)=O)-c1ccccc1
Show InChI InChI=1S/C19H16N2O3/c1-12-17(14-7-4-3-5-8-14)18(22)20-13(2)21(12)16-10-6-9-15(11-16)19(23)24/h3-11H,1-2H3,(H,23,24)
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n/an/an/an/a 6.82E+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)


BindingDB Entry DOI: 10.7270/Q25719FH
More data for this
Ligand-Target Pair
Multidrug resistance-associated protein 1


(Homo sapiens (Human))
BDBM44607
PNG
(1-(4-bromobenzyl)-3,7-dimethyl-8-(p-anisylamino)xa...)
Show SMILES COc1ccc(CNc2nc3n(C)c(=O)n(Cc4ccc(Br)cc4)c(=O)c3n2C)cc1
Show InChI InChI=1S/C22H22BrN5O3/c1-26-18-19(25-21(26)24-12-14-6-10-17(31-3)11-7-14)27(2)22(30)28(20(18)29)13-15-4-8-16(23)9-5-15/h4-11H,12-13H2,1-3H3,(H,24,25)
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n/an/an/an/a 5.13E+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)


BindingDB Entry DOI: 10.7270/Q25719FH
More data for this
Ligand-Target Pair
Multidrug resistance-associated protein 1


(Homo sapiens (Human))
BDBM44611
PNG
(4-[4-(4-chlorobenzyl)piperazino]-N-(5-ethyl-1,3,4-...)
Show SMILES CCc1nnc(NC(=O)CCC(=O)N2CCN(Cc3ccc(Cl)cc3)CC2)s1
Show InChI InChI=1S/C19H24ClN5O2S/c1-2-17-22-23-19(28-17)21-16(26)7-8-18(27)25-11-9-24(10-12-25)13-14-3-5-15(20)6-4-14/h3-6H,2,7-13H2,1H3,(H,21,23,26)
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n/an/an/an/a 4.09E+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)


BindingDB Entry DOI: 10.7270/Q25719FH
More data for this
Ligand-Target Pair
Multidrug resistance-associated protein 1


(Homo sapiens (Human))
BDBM44625
PNG
(MLS000098706 | N-(4-methylphenyl)-4-[(1-methyl-1,2...)
Show SMILES Cc1ccc(Nc2nc(CSc3nnnn3C)cs2)cc1
Show InChI InChI=1S/C13H14N6S2/c1-9-3-5-10(6-4-9)14-12-15-11(7-20-12)8-21-13-16-17-18-19(13)2/h3-7H,8H2,1-2H3,(H,14,15)
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n/an/an/an/a 6.36E+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)


BindingDB Entry DOI: 10.7270/Q25719FH
More data for this
Ligand-Target Pair
Multidrug resistance-associated protein 1


(Homo sapiens (Human))
BDBM44628
PNG
(MLS000057683 | N-(5-ethyl-1,3,4-thiadiazol-2-yl)-1...)
Show SMILES CCc1nnc(NC(=O)C2CCCN2S(=O)(=O)c2ccc(C)cc2)s1
Show InChI InChI=1S/C16H20N4O3S2/c1-3-14-18-19-16(24-14)17-15(21)13-5-4-10-20(13)25(22,23)12-8-6-11(2)7-9-12/h6-9,13H,3-5,10H2,1-2H3,(H,17,19,21)
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n/an/an/an/a 5.60E+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)


BindingDB Entry DOI: 10.7270/Q25719FH
More data for this
Ligand-Target Pair
Multidrug resistance-associated protein 1


(Homo sapiens (Human))
BDBM44636
PNG
(1,3-benzodioxole-5-carboxylic acid [2-[2,5-dimethy...)
Show SMILES Cc1cc(C(=O)COC(=O)c2ccc3OCOc3c2)c(C)n1Cc1cccs1
Show InChI InChI=1S/C21H19NO5S/c1-13-8-17(14(2)22(13)10-16-4-3-7-28-16)18(23)11-25-21(24)15-5-6-19-20(9-15)27-12-26-19/h3-9H,10-12H2,1-2H3
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n/an/an/an/a 5.70E+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)


BindingDB Entry DOI: 10.7270/Q25719FH
More data for this
Ligand-Target Pair
Multidrug resistance-associated protein 1


(Homo sapiens (Human))
BDBM44640
PNG
(4-(1-azepanylsulfonyl)-N-(5-ethyl-1,3,4-thiadiazol...)
Show SMILES CCc1nnc(NC(=O)c2ccc(cc2)S(=O)(=O)N2CCCCCC2)s1
Show InChI InChI=1S/C17H22N4O3S2/c1-2-15-19-20-17(25-15)18-16(22)13-7-9-14(10-8-13)26(23,24)21-11-5-3-4-6-12-21/h7-10H,2-6,11-12H2,1H3,(H,18,20,22)
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n/an/an/an/a 4.88E+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)


BindingDB Entry DOI: 10.7270/Q25719FH
More data for this
Ligand-Target Pair
Multidrug resistance-associated protein 1


(Homo sapiens (Human))
BDBM44643
PNG
(3-cyclohexyl-5-(2-pyridin-4-yl-4-quinolinyl)-1,2,4...)
Show SMILES C1CCC(CC1)c1noc(n1)-c1cc(nc2ccccc12)-c1ccncc1
Show InChI InChI=1S/C22H20N4O/c1-2-6-16(7-3-1)21-25-22(27-26-21)18-14-20(15-10-12-23-13-11-15)24-19-9-5-4-8-17(18)19/h4-5,8-14,16H,1-3,6-7H2
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n/an/an/an/a 3.32E+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)


BindingDB Entry DOI: 10.7270/Q25719FH
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)


BindingDB Entry DOI: 10.7270/Q25719FH
More data for this
Ligand-Target Pair
Multidrug resistance-associated protein 1


(Homo sapiens (Human))
BDBM44655
PNG
(2-(4-chlorophenoxy)-N-[[5-[[2-keto-2-(piperonylami...)
Show SMILES Clc1ccc(OCC(=O)NCc2nnc(SCC(=O)NCc3ccc4OCOc4c3)o2)cc1
Show InChI InChI=1S/C21H19ClN4O6S/c22-14-2-4-15(5-3-14)29-10-18(27)24-9-20-25-26-21(32-20)33-11-19(28)23-8-13-1-6-16-17(7-13)31-12-30-16/h1-7H,8-12H2,(H,23,28)(H,24,27)
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n/an/an/an/a 5.74E+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)


BindingDB Entry DOI: 10.7270/Q25719FH
More data for this
Ligand-Target Pair
Multidrug resistance-associated protein 1


(Homo sapiens (Human))
BDBM44666
PNG
(1-(3-methoxyanilino)-4-isoquinolinecarboxylic acid...)
Show SMILES COc1cccc(Nc2ncc(C(O)=O)c3ccccc23)c1
Show InChI InChI=1S/C17H14N2O3/c1-22-12-6-4-5-11(9-12)19-16-14-8-3-2-7-13(14)15(10-18-16)17(20)21/h2-10H,1H3,(H,18,19)(H,20,21)
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n/an/an/an/a 3.01E+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)


BindingDB Entry DOI: 10.7270/Q25719FH
More data for this
Ligand-Target Pair
Multidrug resistance-associated protein 1


(Homo sapiens (Human))
BDBM44671
PNG
(MLS000062223 | N-(1,3-benzodioxol-5-yl)-5-chlorany...)
Show SMILES COc1ccc(Cl)cc1C(=O)Nc1ccc2OCOc2c1
Show InChI InChI=1S/C15H12ClNO4/c1-19-12-4-2-9(16)6-11(12)15(18)17-10-3-5-13-14(7-10)21-8-20-13/h2-7H,8H2,1H3,(H,17,18)
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n/an/an/an/a 3.57E+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)


BindingDB Entry DOI: 10.7270/Q25719FH
More data for this
Ligand-Target Pair
Multidrug resistance-associated protein 1


(Homo sapiens (Human))
BDBM44684
PNG
(4-[(5-hydroxy-2,2-dimethyl-4-oxo-3,4-dihydro-2H-1-...)
Show SMILES COC(=O)c1ccc(COc2cc(O)c3C(=O)CC(C)(C)Oc3c2)cc1
Show InChI InChI=1S/C20H20O6/c1-20(2)10-16(22)18-15(21)8-14(9-17(18)26-20)25-11-12-4-6-13(7-5-12)19(23)24-3/h4-9,21H,10-11H2,1-3H3
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n/an/an/an/a 5.56E+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)


BindingDB Entry DOI: 10.7270/Q25719FH
More data for this
Ligand-Target Pair
Multidrug resistance-associated protein 1


(Homo sapiens (Human))
BDBM44685
PNG
(6-[5-[[(5-cyano-4-keto-6-phenyl-1H-pyrimidin-2-yl)...)
Show SMILES CCOC(=O)CCCCC(=O)c1[nH]c(=O)[nH]c1CSc1nc(-c2ccccc2)c(C#N)c(=O)[nH]1
Show InChI InChI=1S/C23H23N5O5S/c1-2-33-18(30)11-7-6-10-17(29)20-16(25-22(32)26-20)13-34-23-27-19(14-8-4-3-5-9-14)15(12-24)21(31)28-23/h3-5,8-9H,2,6-7,10-11,13H2,1H3,(H2,25,26,32)(H,27,28,31)
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n/an/an/an/a 6.57E+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)


BindingDB Entry DOI: 10.7270/Q25719FH
More data for this
Ligand-Target Pair
Multidrug resistance-associated protein 1


(Homo sapiens (Human))
BDBM44689
PNG
(3-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanyl-...)
Show SMILES Cc1ccc(NC(=O)CCSc2nnnn2-c2ccc3OCOc3c2)cc1C
Show InChI InChI=1S/C19H19N5O3S/c1-12-3-4-14(9-13(12)2)20-18(25)7-8-28-19-21-22-23-24(19)15-5-6-16-17(10-15)27-11-26-16/h3-6,9-10H,7-8,11H2,1-2H3,(H,20,25)
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n/an/an/an/a 3.98E+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)


BindingDB Entry DOI: 10.7270/Q25719FH
More data for this
Ligand-Target Pair
Multidrug resistance-associated protein 1


(Homo sapiens (Human))
BDBM44692
PNG
(2-(4-cyclohexylphenoxy)-N-(2-methyl-1,2,3,4-tetraz...)
Show SMILES Cn1nnc(NC(=O)COc2ccc(cc2)C2CCCCC2)n1
Show InChI InChI=1S/C16H21N5O2/c1-21-19-16(18-20-21)17-15(22)11-23-14-9-7-13(8-10-14)12-5-3-2-4-6-12/h7-10,12H,2-6,11H2,1H3,(H,17,19,22)
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n/an/an/an/a 8.05E+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)


BindingDB Entry DOI: 10.7270/Q25719FH
More data for this
Ligand-Target Pair
Multidrug resistance-associated protein 1


(Homo sapiens (Human))
BDBM30921
PNG
(MLS000063277 | N-(5-isobutyl-1,3,4-thiadiazol-2-yl...)
Show SMILES CC(C)Cc1nnc(NC(=O)CSc2nnc[nH]2)s1
Show InChI InChI=1S/C10H14N6OS2/c1-6(2)3-8-14-16-10(19-8)13-7(17)4-18-9-11-5-12-15-9/h5-6H,3-4H2,1-2H3,(H,11,12,15)(H,13,16,17)
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n/an/an/an/a 4.87E+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)


BindingDB Entry DOI: 10.7270/Q25719FH
More data for this
Ligand-Target Pair
Multidrug resistance-associated protein 1


(Homo sapiens (Human))
BDBM38462
PNG
(5-chloranyl-2-methylsulfanyl-N-(5-methylsulfanyl-1...)
Show SMILES CSc1nnc(NC(=O)c2nc(SC)ncc2Cl)s1
Show InChI InChI=1S/C9H8ClN5OS3/c1-17-7-11-3-4(10)5(12-7)6(16)13-8-14-15-9(18-2)19-8/h3H,1-2H3,(H,13,14,16)
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n/an/an/an/a 6.07E+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)


BindingDB Entry DOI: 10.7270/Q25719FH
More data for this
Ligand-Target Pair
Multidrug resistance-associated protein 1


(Homo sapiens (Human))
BDBM44711
PNG
(3-(5-chloro-1,3-diketo-3a,4,7,7a-tetrahydroisoindo...)
Show SMILES OC(=O)c1cccc(c1)-n1c(O)c2CC=C(Cl)Cc2c1O
Show InChI InChI=1S/C15H12ClNO4/c16-9-4-5-11-12(7-9)14(19)17(13(11)18)10-3-1-2-8(6-10)15(20)21/h1-4,6,18-19H,5,7H2,(H,20,21)
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n/an/an/an/a 7.97E+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)


BindingDB Entry DOI: 10.7270/Q25719FH
More data for this
Ligand-Target Pair
Multidrug resistance-associated protein 1


(Homo sapiens (Human))
BDBM44713
PNG
(1-[5-[(E)-2-(dimethylamino)vinyl]-3-methyl-isoxazo...)
Show SMILES CN(C)\C=C\c1onc(C)c1S(=O)(=O)N1CCCC(C1)C(=O)NCc1ccco1
Show InChI InChI=1S/C19H26N4O5S/c1-14-18(17(28-21-14)8-10-22(2)3)29(25,26)23-9-4-6-15(13-23)19(24)20-12-16-7-5-11-27-16/h5,7-8,10-11,15H,4,6,9,12-13H2,1-3H3,(H,20,24)/b10-8+
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n/an/an/an/a 5.60E+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)


BindingDB Entry DOI: 10.7270/Q25719FH
More data for this
Ligand-Target Pair
Multidrug resistance-associated protein 1


(Homo sapiens (Human))
BDBM44722
PNG
(1-(2-benzylsulfanyl-4,5-dihydroimidazol-1-yl)propa...)
Show SMILES CCC(=O)N1CCN=C1SCc1ccccc1
Show InChI InChI=1S/C13H16N2OS/c1-2-12(16)15-9-8-14-13(15)17-10-11-6-4-3-5-7-11/h3-7H,2,8-10H2,1H3
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n/an/an/an/a 3.98E+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)


BindingDB Entry DOI: 10.7270/Q25719FH
More data for this
Ligand-Target Pair
Multidrug resistance-associated protein 1


(Homo sapiens (Human))
BDBM44747
PNG
(4-[4-(2-cyanoethyl)piperazin-1-yl]sulfonyl-N,N-dim...)
Show SMILES CN(C)S(=O)(=O)c1ccc(cc1)S(=O)(=O)N1CCN(CCC#N)CC1
Show InChI InChI=1S/C15H22N4O4S2/c1-17(2)24(20,21)14-4-6-15(7-5-14)25(22,23)19-12-10-18(11-13-19)9-3-8-16/h4-7H,3,9-13H2,1-2H3
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n/an/an/an/a 3.85E+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)


BindingDB Entry DOI: 10.7270/Q25719FH
More data for this
Ligand-Target Pair
Multidrug resistance-associated protein 1


(Homo sapiens (Human))
BDBM44750
PNG
(5-(1-azepanyl)-2-(4-ethoxyphenyl)-4-oxazolecarboni...)
Show SMILES CCOc1ccc(cc1)-c1nc(C#N)c(o1)N1CCCCCC1
Show InChI InChI=1S/C18H21N3O2/c1-2-22-15-9-7-14(8-10-15)17-20-16(13-19)18(23-17)21-11-5-3-4-6-12-21/h7-10H,2-6,11-12H2,1H3
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n/an/an/an/a 3.04E+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)


BindingDB Entry DOI: 10.7270/Q25719FH
More data for this
Ligand-Target Pair
Multidrug resistance-associated protein 1


(Homo sapiens (Human))
BDBM44772
PNG
(4-(4-methyl-1-piperidinyl)-1-phenylpyrazolo[3,4-d]...)
Show SMILES CC1CCN(CC1)c1ncnc2n(ncc12)-c1ccccc1
Show InChI InChI=1S/C17H19N5/c1-13-7-9-21(10-8-13)16-15-11-20-22(17(15)19-12-18-16)14-5-3-2-4-6-14/h2-6,11-13H,7-10H2,1H3
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n/an/an/an/a 1.65E+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)


BindingDB Entry DOI: 10.7270/Q25719FH
More data for this
Ligand-Target Pair
Multidrug resistance-associated protein 1


(Homo sapiens (Human))
BDBM44782
PNG
(4-(2,6-dimethyl-4-oxidanylidene-5-phenyl-pyrimidin...)
Show SMILES Cc1nc(=O)c(c(C)n1-c1ccc(cc1)C(O)=O)-c1ccccc1
Show InChI InChI=1S/C19H16N2O3/c1-12-17(14-6-4-3-5-7-14)18(22)20-13(2)21(12)16-10-8-15(9-11-16)19(23)24/h3-11H,1-2H3,(H,23,24)
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n/an/an/an/a 7.02E+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)


BindingDB Entry DOI: 10.7270/Q25719FH
More data for this
Ligand-Target Pair
Multidrug resistance-associated protein 1


(Homo sapiens (Human))
BDBM44791
PNG
(4-methoxy-N-[2-[4-(2-methoxyphenyl)-1-piperazinyl]...)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(=O)N1CCN(CC1)c1ccccc1OC)c1ccccc1
Show InChI InChI=1S/C26H29N3O5S/c1-33-22-12-14-23(15-13-22)35(31,32)29(21-8-4-3-5-9-21)20-26(30)28-18-16-27(17-19-28)24-10-6-7-11-25(24)34-2/h3-15H,16-20H2,1-2H3
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n/an/an/an/a 2.49E+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)


BindingDB Entry DOI: 10.7270/Q25719FH
More data for this
Ligand-Target Pair
Multidrug resistance-associated protein 1


(Homo sapiens (Human))
BDBM44793
PNG
(1-(3,4-dimethylphenyl)-2-[[5-(2-furanyl)-1H-1,2,4-...)
Show SMILES Cc1ccc(cc1C)C(=O)CSc1nnc([nH]1)-c1ccco1
Show InChI InChI=1S/C16H15N3O2S/c1-10-5-6-12(8-11(10)2)13(20)9-22-16-17-15(18-19-16)14-4-3-7-21-14/h3-8H,9H2,1-2H3,(H,17,18,19)
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n/an/an/an/a 3.97E+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)


BindingDB Entry DOI: 10.7270/Q25719FH
More data for this
Ligand-Target Pair
Multidrug resistance-associated protein 1


(Homo sapiens (Human))
BDBM44797
PNG
(2-[5-(1,3-benzodioxol-5-yl)-1,2,3,4-tetrazol-2-yl]...)
Show SMILES N#CCn1nnc(n1)-c1ccc2OCOc2c1
Show InChI InChI=1S/C10H7N5O2/c11-3-4-15-13-10(12-14-15)7-1-2-8-9(5-7)17-6-16-8/h1-2,5H,4,6H2
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n/an/an/an/a 5.43E+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)


BindingDB Entry DOI: 10.7270/Q25719FH
More data for this
Ligand-Target Pair
Multidrug resistance-associated protein 1


(Homo sapiens (Human))
BDBM44799
PNG
(2-(1-benzofuran-2-yl)-5,6,7,8-tetrahydro-[1]benzot...)
Show SMILES O=c1oc(nc2sc3CCCCc3c12)-c1cc2ccccc2o1
Show InChI InChI=1S/C18H13NO3S/c20-18-15-11-6-2-4-8-14(11)23-17(15)19-16(22-18)13-9-10-5-1-3-7-12(10)21-13/h1,3,5,7,9H,2,4,6,8H2
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n/an/an/an/a 6.32E+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)


BindingDB Entry DOI: 10.7270/Q25719FH
More data for this
Ligand-Target Pair
Multidrug resistance-associated protein 1


(Homo sapiens (Human))
BDBM44803
PNG
(2-(4-bromanylphenoxy)-1-(4-cyclopentylpiperazin-1-...)
Show SMILES Brc1ccc(OCC(=O)N2CCN(CC2)C2CCCC2)cc1
Show InChI InChI=1S/C17H23BrN2O2/c18-14-5-7-16(8-6-14)22-13-17(21)20-11-9-19(10-12-20)15-3-1-2-4-15/h5-8,15H,1-4,9-13H2
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n/an/an/an/a 5.85E+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)


BindingDB Entry DOI: 10.7270/Q25719FH
More data for this
Ligand-Target Pair
Multidrug resistance-associated protein 1


(Homo sapiens (Human))
BDBM44805
PNG
(5-[(4-bromobenzyl)thio]-1H-1,2,4-triazole | 5-[(4-...)
Show SMILES Brc1ccc(CSc2nnc[nH]2)cc1
Show InChI InChI=1S/C9H8BrN3S/c10-8-3-1-7(2-4-8)5-14-9-11-6-12-13-9/h1-4,6H,5H2,(H,11,12,13)
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n/an/an/an/a 5.39E+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)


BindingDB Entry DOI: 10.7270/Q25719FH
More data for this
Ligand-Target Pair
Multidrug resistance-associated protein 1


(Homo sapiens (Human))
BDBM44809
PNG
(2-[2-[(5-methyl-3-phenyl-isoxazole-4-carbonyl)amin...)
Show SMILES CCOC(=O)Cc1csc(NC(=O)c2c(C)onc2-c2ccccc2)n1
Show InChI InChI=1S/C18H17N3O4S/c1-3-24-14(22)9-13-10-26-18(19-13)20-17(23)15-11(2)25-21-16(15)12-7-5-4-6-8-12/h4-8,10H,3,9H2,1-2H3,(H,19,20,23)
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n/an/an/an/a 2.40E+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)


BindingDB Entry DOI: 10.7270/Q25719FH
More data for this
Ligand-Target Pair
Multidrug resistance-associated protein 1


(Homo sapiens (Human))
BDBM44810
PNG
(MLS000106877 | N-(4-keto-2-thiazolin-2-yl)benzamid...)
Show SMILES Oc1csc(NC(=O)c2ccccc2)n1
Show InChI InChI=1S/C10H8N2O2S/c13-8-6-15-10(11-8)12-9(14)7-4-2-1-3-5-7/h1-6,13H,(H,11,12,14)
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n/an/an/an/a 3.79E+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)


BindingDB Entry DOI: 10.7270/Q25719FH
More data for this
Ligand-Target Pair
Multidrug resistance-associated protein 1


(Homo sapiens (Human))
BDBM38774
PNG
(1-(2,4-dimethoxybenzyl)nipecotic acid ethyl ester ...)
Show SMILES CCOC(=O)C1CCCN(Cc2ccc(OC)cc2OC)C1
Show InChI InChI=1S/C17H25NO4/c1-4-22-17(19)14-6-5-9-18(12-14)11-13-7-8-15(20-2)10-16(13)21-3/h7-8,10,14H,4-6,9,11-12H2,1-3H3
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n/an/an/an/a 1.91E+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)


BindingDB Entry DOI: 10.7270/Q25719FH
More data for this
Ligand-Target Pair
Multidrug resistance-associated protein 1


(Homo sapiens (Human))
BDBM44814
PNG
(2-(1,3-benzothiazol-2-ylsulfanyl)-N-(5-methyl-1,3,...)
Show SMILES CCC(Sc1nc2ccccc2s1)C(=O)Nc1nnc(C)s1
Show InChI InChI=1S/C14H14N4OS3/c1-3-10(12(19)16-13-18-17-8(2)20-13)21-14-15-9-6-4-5-7-11(9)22-14/h4-7,10H,3H2,1-2H3,(H,16,18,19)
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n/an/an/an/a 5.61E+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)


BindingDB Entry DOI: 10.7270/Q25719FH
More data for this
Ligand-Target Pair
Multidrug resistance-associated protein 1


(Homo sapiens (Human))
BDBM44818
PNG
(2,3-bis(oxidanyl)butanedioic acid;4-[(1R)-2-(methy...)
Show SMILES CNC[C@H](O)c1ccc(O)c(O)c1
Show InChI InChI=1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3/t9-/m0/s1
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n/an/an/an/a 3.75E+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)


BindingDB Entry DOI: 10.7270/Q25719FH
More data for this
Ligand-Target Pair
Multidrug resistance-associated protein 1


(Homo sapiens (Human))
BDBM44819
PNG
(3-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]sulfa...)
Show SMILES Clc1ccc(cc1)-c1nnc(SC2CCc3ccccc3NC2=O)s1
Show InChI InChI=1S/C18H14ClN3OS2/c19-13-8-5-12(6-9-13)17-21-22-18(25-17)24-15-10-7-11-3-1-2-4-14(11)20-16(15)23/h1-6,8-9,15H,7,10H2,(H,20,23)
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n/an/an/an/a 7.13E+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)


BindingDB Entry DOI: 10.7270/Q25719FH
More data for this
Ligand-Target Pair
Multidrug resistance-associated protein 1


(Homo sapiens (Human))
BDBM44824
PNG
(1-(10,11-Dihydro-dibenzo[b,f]azepin-5-yl)-2-[5-(4-...)
Show SMILES CC(C(=O)N1c2ccccc2CCc2ccccc12)n1nnc(n1)-c1ccc(cc1)N(C)C
Show InChI InChI=1S/C26H26N6O/c1-18(32-28-25(27-29-32)21-14-16-22(17-15-21)30(2)3)26(33)31-23-10-6-4-8-19(23)12-13-20-9-5-7-11-24(20)31/h4-11,14-18H,12-13H2,1-3H3
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n/an/an/an/a 5.70E+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)


BindingDB Entry DOI: 10.7270/Q25719FH
More data for this
Ligand-Target Pair
Multidrug resistance-associated protein 1


(Homo sapiens (Human))
BDBM44826
PNG
(2-(4-{[1-(Toluene-4-sulfonylmethyl)-1H-tetrazol-5-...)
Show SMILES Cc1ccc(cc1)C(N1CCN(CC1)c1ncccn1)c1nnnn1CS(=O)(=O)c1ccc(C)cc1
Show InChI InChI=1S/C25H28N8O2S/c1-19-4-8-21(9-5-19)23(31-14-16-32(17-15-31)25-26-12-3-13-27-25)24-28-29-30-33(24)18-36(34,35)22-10-6-20(2)7-11-22/h3-13,23H,14-18H2,1-2H3
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n/an/an/an/a 2.58E+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)


BindingDB Entry DOI: 10.7270/Q25719FH
More data for this
Ligand-Target Pair
Multidrug resistance-associated protein 1


(Homo sapiens (Human))
BDBM44832
PNG
(1-(4-Hydroxy-phenyl)-2,6-dimethyl-5-phenyl-1H-pyri...)
Show SMILES Cc1nc(=O)c(c(C)n1-c1ccc(O)cc1)-c1ccccc1
Show InChI InChI=1S/C18H16N2O2/c1-12-17(14-6-4-3-5-7-14)18(22)19-13(2)20(12)15-8-10-16(21)11-9-15/h3-11,21H,1-2H3
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n/an/an/an/a 7.13E+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)


BindingDB Entry DOI: 10.7270/Q25719FH
More data for this
Ligand-Target Pair
Multidrug resistance-associated protein 1


(Homo sapiens (Human))
BDBM44835
PNG
(MLS000123939 | N-[(2-keto-7,8-dimethyl-1H-quinolin...)
Show SMILES Cc1ccccc1CCN(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C(=O)c1cnccn1
Show InChI InChI=1S/C26H26N4O2/c1-17-8-9-21-14-22(25(31)29-24(21)19(17)3)16-30(26(32)23-15-27-11-12-28-23)13-10-20-7-5-4-6-18(20)2/h4-9,11-12,14-15H,10,13,16H2,1-3H3,(H,29,31)
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n/an/an/an/a 3.96E+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)


BindingDB Entry DOI: 10.7270/Q25719FH
More data for this
Ligand-Target Pair
Multidrug resistance-associated protein 1


(Homo sapiens (Human))
BDBM44837
PNG
(5-Methyl-7-pyridin-3-yl-4,7-dihydro-[1,2,4]triazol...)
Show SMILES CCOC(=O)C1C(c2cccnc2)n2ncnc2N=C1C
Show InChI InChI=1S/C14H15N5O2/c1-3-21-13(20)11-9(2)18-14-16-8-17-19(14)12(11)10-5-4-6-15-7-10/h4-8,11-12H,3H2,1-2H3
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n/an/an/an/a 4.50E+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)


BindingDB Entry DOI: 10.7270/Q25719FH
More data for this
Ligand-Target Pair
Multidrug resistance-associated protein 1


(Homo sapiens (Human))
BDBM44839
PNG
(3-(2-pyridinylamino)-3H-isobenzofuran-1-one | 3-(2...)
Show SMILES O=C1OC(Nc2ccccn2)c2ccccc12
Show InChI InChI=1S/C13H10N2O2/c16-13-10-6-2-1-5-9(10)12(17-13)15-11-7-3-4-8-14-11/h1-8,12H,(H,14,15)
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n/an/an/an/a 4.35E+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)


BindingDB Entry DOI: 10.7270/Q25719FH
More data for this
Ligand-Target Pair
Multidrug resistance-associated protein 1


(Homo sapiens (Human))
BDBM44844
PNG
(3-(4-Pentyloxy-benzylsulfanyl)-4H-[1,2,4]triazole ...)
Show SMILES CCCCCOc1ccc(CSc2nnc[nH]2)cc1
Show InChI InChI=1S/C14H19N3OS/c1-2-3-4-9-18-13-7-5-12(6-8-13)10-19-14-15-11-16-17-14/h5-8,11H,2-4,9-10H2,1H3,(H,15,16,17)
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n/an/an/an/a 3.69E+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)


BindingDB Entry DOI: 10.7270/Q25719FH
More data for this
Ligand-Target Pair
Multidrug resistance-associated protein 1


(Homo sapiens (Human))
BDBM44846
PNG
(5-(4-Chloro-benzylsulfanyl)-8,11,11-trimethyl-3,4,...)
Show SMILES CC1(C)C2CCC1(C)c1nc(SCc3ccc(Cl)cc3)nnc21
Show InChI InChI=1S/C18H20ClN3S/c1-17(2)13-8-9-18(17,3)15-14(13)21-22-16(20-15)23-10-11-4-6-12(19)7-5-11/h4-7,13H,8-10H2,1-3H3
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n/an/an/an/a 7.10E+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)


BindingDB Entry DOI: 10.7270/Q25719FH
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)


BindingDB Entry DOI: 10.7270/Q25719FH
More data for this
Ligand-Target Pair
Multidrug resistance-associated protein 1


(Homo sapiens (Human))
BDBM44855
PNG
(2-Chloro-4-[4-(4-methoxy-phenyl)-piperazin-1-yl]-6...)
Show SMILES COc1ccc(cc1)N1CCN(CC1)c1nc(Cl)nc(n1)N1CCOCC1
Show InChI InChI=1S/C18H23ClN6O2/c1-26-15-4-2-14(3-5-15)23-6-8-24(9-7-23)17-20-16(19)21-18(22-17)25-10-12-27-13-11-25/h2-5H,6-13H2,1H3
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n/an/an/an/a 3.72E+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)


BindingDB Entry DOI: 10.7270/Q25719FH
More data for this
Ligand-Target Pair
Multidrug resistance-associated protein 1


(Homo sapiens (Human))
BDBM44861
PNG
(4-[4-(2,3-Dimethyl-phenyl)-piperazin-1-yl]-6-methy...)
Show SMILES Cc1cc(nc(n1)-c1ccccc1)N1CCN(CC1)c1cccc(C)c1C
Show InChI InChI=1S/C23H26N4/c1-17-8-7-11-21(19(17)3)26-12-14-27(15-13-26)22-16-18(2)24-23(25-22)20-9-5-4-6-10-20/h4-11,16H,12-15H2,1-3H3
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n/an/an/an/a 5.37E+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)


BindingDB Entry DOI: 10.7270/Q25719FH
More data for this
Ligand-Target Pair
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* indicates data uncertainty>20%