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PubMed code 19402665

Compile data set for download or QSAR
Found 29 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
ATP-dependent translocase ABCB1


(Homo sapiens (Human))		BDBM50249854
PNG
(12-(Dimethylamino)-2,3,6,7-tetrahydro-9-(N-piperid...)
Show SMILES C[N+](C)=c1ccc2c(-c3ccc(s3)C(=S)N3CCCCC3)c3cc4CCCN5CCCc(c45)c3sc2c1 |(1.53,-38.85,;1.52,-37.31,;2.85,-36.53,;.18,-36.55,;.16,-34.98,;-1.19,-34.21,;-2.53,-35,;-3.88,-34.22,;-3.89,-32.68,;-5.14,-31.78,;-4.67,-30.32,;-3.13,-30.31,;-2.65,-31.77,;-2.23,-29.06,;-2.88,-27.65,;-.71,-29.21,;-.09,-30.6,;1.43,-30.76,;2.32,-29.52,;1.7,-28.12,;.17,-27.96,;-5.22,-35.01,;-6.55,-34.24,;-7.88,-35.02,;-9.22,-34.25,;-10.55,-35.02,;-10.55,-36.56,;-9.22,-37.33,;-9.22,-38.87,;-7.89,-39.64,;-6.55,-38.87,;-6.55,-37.33,;-7.88,-36.56,;-5.21,-36.56,;-3.87,-37.33,;-2.52,-36.56,;-1.17,-37.33,)|
Show InChI InChI=1S/C31H34N3S3/c1-32(2)21-10-11-22-27(19-21)37-30-23-9-7-17-33-16-6-8-20(29(23)33)18-24(30)28(22)25-12-13-26(36-25)31(35)34-14-4-3-5-15-34/h10-13,18-19H,3-9,14-17H2,1-2H3/q+1
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n/an/a 130n/an/an/an/an/an/a



The State University of New York

Curated by ChEMBL


Assay Description
Inhibition of human MDR1 expressed in HEK cells assessed as [3H]vinblastine transport after 2.5 mins by scintillation count

J Med Chem 52: 3328-41 (2009)


Article DOI: 10.1021/jm900253g
BindingDB Entry DOI: 10.7270/Q29Z94SF
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Mus musculus (Mouse))		BDBM50249649
PNG
(CHEMBL490121 | Dimethyl-(8-phenyl-2,3,5,6-tetrahyd...)
Show SMILES C[N+](C)=c1ccc2c(-c3ccccc3)c3cc4CCCN5CCCc(c45)c3[se]c2c1 |(13.3,-12.67,;13.29,-11.13,;14.62,-10.36,;11.95,-10.37,;11.94,-8.8,;10.58,-8.04,;9.24,-8.82,;7.89,-8.05,;7.89,-6.51,;6.55,-5.76,;6.55,-4.22,;7.88,-3.44,;9.22,-4.21,;9.22,-5.74,;6.56,-8.84,;5.22,-8.07,;3.89,-8.85,;2.56,-8.08,;1.23,-8.84,;1.22,-10.38,;2.56,-11.16,;2.56,-12.7,;3.89,-13.47,;5.22,-12.7,;5.22,-11.16,;3.89,-10.39,;6.56,-10.39,;7.91,-11.16,;9.25,-10.39,;10.6,-11.16,)|
Show InChI InChI=1S/C27H27N2Se/c1-28(2)20-12-13-21-24(17-20)30-27-22-11-7-15-29-14-6-10-19(26(22)29)16-23(27)25(21)18-8-4-3-5-9-18/h3-5,8-9,12-13,16-17H,6-7,10-11,14-15H2,1-2H3/q+1
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n/an/a 280n/an/an/an/an/an/a



The State University of New York

Curated by ChEMBL


Assay Description
Inhibition of verapamil-stimulated ATPase activity of mouse cysteine-less MDR3

J Med Chem 52: 3328-41 (2009)


Article DOI: 10.1021/jm900253g
BindingDB Entry DOI: 10.7270/Q29Z94SF
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Homo sapiens (Human))		BDBM50249854
PNG
(12-(Dimethylamino)-2,3,6,7-tetrahydro-9-(N-piperid...)
Show SMILES C[N+](C)=c1ccc2c(-c3ccc(s3)C(=S)N3CCCCC3)c3cc4CCCN5CCCc(c45)c3sc2c1 |(1.53,-38.85,;1.52,-37.31,;2.85,-36.53,;.18,-36.55,;.16,-34.98,;-1.19,-34.21,;-2.53,-35,;-3.88,-34.22,;-3.89,-32.68,;-5.14,-31.78,;-4.67,-30.32,;-3.13,-30.31,;-2.65,-31.77,;-2.23,-29.06,;-2.88,-27.65,;-.71,-29.21,;-.09,-30.6,;1.43,-30.76,;2.32,-29.52,;1.7,-28.12,;.17,-27.96,;-5.22,-35.01,;-6.55,-34.24,;-7.88,-35.02,;-9.22,-34.25,;-10.55,-35.02,;-10.55,-36.56,;-9.22,-37.33,;-9.22,-38.87,;-7.89,-39.64,;-6.55,-38.87,;-6.55,-37.33,;-7.88,-36.56,;-5.21,-36.56,;-3.87,-37.33,;-2.52,-36.56,;-1.17,-37.33,)|
Show InChI InChI=1S/C31H34N3S3/c1-32(2)21-10-11-22-27(19-21)37-30-23-9-7-17-33-16-6-8-20(29(23)33)18-24(30)28(22)25-12-13-26(36-25)31(35)34-14-4-3-5-15-34/h10-13,18-19H,3-9,14-17H2,1-2H3/q+1
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n/an/a 670n/an/an/an/an/an/a



The State University of New York

Curated by ChEMBL


Assay Description
Inhibition of verapamil-stimulated ATPase activity of human histidine10-tagged MDR1 expressed in BHK cells

J Med Chem 52: 3328-41 (2009)


Article DOI: 10.1021/jm900253g
BindingDB Entry DOI: 10.7270/Q29Z94SF
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Homo sapiens (Human))		BDBM50423653
PNG
(CHEMBL2087786)
Show SMILES O[C@@H](COc1cccc2ncccc12)CN1CCN(CC1)[C@@H]1c2ccccc2[C@@H]2[C@H](c3ccccc13)C2(Cl)Cl |r|
Show InChI InChI=1S/C32H31Cl2N3O2/c33-32(34)29-22-7-1-3-9-24(22)31(25-10-4-2-8-23(25)30(29)32)37-17-15-36(16-18-37)19-21(38)20-39-28-13-5-12-27-26(28)11-6-14-35-27/h1-14,21,29-31,38H,15-20H2/t21-,29-,30+,31-/m1/s1
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n/an/a 930n/an/an/an/an/an/a



The State University of New York

Curated by ChEMBL


Assay Description
Inhibition of human MDR1 expressed in MDCK2 cells assessed as enhancement of Calcein-AM uptake treated 30 mins before Calcein-AM challenge measured a...

J Med Chem 52: 3328-41 (2009)


Article DOI: 10.1021/jm900253g
BindingDB Entry DOI: 10.7270/Q29Z94SF
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Homo sapiens (Human))		BDBM50249854
PNG
(12-(Dimethylamino)-2,3,6,7-tetrahydro-9-(N-piperid...)
Show SMILES C[N+](C)=c1ccc2c(-c3ccc(s3)C(=S)N3CCCCC3)c3cc4CCCN5CCCc(c45)c3sc2c1 |(1.53,-38.85,;1.52,-37.31,;2.85,-36.53,;.18,-36.55,;.16,-34.98,;-1.19,-34.21,;-2.53,-35,;-3.88,-34.22,;-3.89,-32.68,;-5.14,-31.78,;-4.67,-30.32,;-3.13,-30.31,;-2.65,-31.77,;-2.23,-29.06,;-2.88,-27.65,;-.71,-29.21,;-.09,-30.6,;1.43,-30.76,;2.32,-29.52,;1.7,-28.12,;.17,-27.96,;-5.22,-35.01,;-6.55,-34.24,;-7.88,-35.02,;-9.22,-34.25,;-10.55,-35.02,;-10.55,-36.56,;-9.22,-37.33,;-9.22,-38.87,;-7.89,-39.64,;-6.55,-38.87,;-6.55,-37.33,;-7.88,-36.56,;-5.21,-36.56,;-3.87,-37.33,;-2.52,-36.56,;-1.17,-37.33,)|
Show InChI InChI=1S/C31H34N3S3/c1-32(2)21-10-11-22-27(19-21)37-30-23-9-7-17-33-16-6-8-20(29(23)33)18-24(30)28(22)25-12-13-26(36-25)31(35)34-14-4-3-5-15-34/h10-13,18-19H,3-9,14-17H2,1-2H3/q+1
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n/an/a 2.10E+3n/an/an/an/an/an/a



The State University of New York

Curated by ChEMBL


Assay Description
Inhibition of human MDR1 expressed in MDCK2 cells assessed as enhancement of Calcein-AM uptake treated 30 mins before Calcein-AM challenge measured a...

J Med Chem 52: 3328-41 (2009)


Article DOI: 10.1021/jm900253g
BindingDB Entry DOI: 10.7270/Q29Z94SF
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Homo sapiens (Human))		BDBM50249649
PNG
(CHEMBL490121 | Dimethyl-(8-phenyl-2,3,5,6-tetrahyd...)
Show SMILES C[N+](C)=c1ccc2c(-c3ccccc3)c3cc4CCCN5CCCc(c45)c3[se]c2c1 |(13.3,-12.67,;13.29,-11.13,;14.62,-10.36,;11.95,-10.37,;11.94,-8.8,;10.58,-8.04,;9.24,-8.82,;7.89,-8.05,;7.89,-6.51,;6.55,-5.76,;6.55,-4.22,;7.88,-3.44,;9.22,-4.21,;9.22,-5.74,;6.56,-8.84,;5.22,-8.07,;3.89,-8.85,;2.56,-8.08,;1.23,-8.84,;1.22,-10.38,;2.56,-11.16,;2.56,-12.7,;3.89,-13.47,;5.22,-12.7,;5.22,-11.16,;3.89,-10.39,;6.56,-10.39,;7.91,-11.16,;9.25,-10.39,;10.6,-11.16,)|
Show InChI InChI=1S/C27H27N2Se/c1-28(2)20-12-13-21-24(17-20)30-27-22-11-7-15-29-14-6-10-19(26(22)29)16-23(27)25(21)18-8-4-3-5-9-18/h3-5,8-9,12-13,16-17H,6-7,10-11,14-15H2,1-2H3/q+1
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n/an/a 2.30E+3n/an/an/an/an/an/a



The State University of New York

Curated by ChEMBL


Assay Description
Inhibition of verapamil-stimulated ATPase activity of human histidine10-tagged MDR1 expressed in BHK cells

J Med Chem 52: 3328-41 (2009)


Article DOI: 10.1021/jm900253g
BindingDB Entry DOI: 10.7270/Q29Z94SF
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Mus musculus (Mouse))		BDBM50249906
PNG
(3,6-Bis(N,N-dimethylamino)-9-(2-thienyl-5-carboxam...)
Show SMILES CN(C)c1ccc2c(-c3ccc(s3)C(N)=O)c3ccc(cc3sc2c1)=[N+](C)C |(-7.56,-34.74,;-6.23,-35.51,;-6.23,-37.04,;-4.9,-34.74,;-4.89,-33.2,;-3.57,-32.43,;-2.23,-33.19,;-.9,-32.4,;-.91,-30.87,;.32,-29.95,;-.16,-28.49,;-1.7,-28.5,;-2.17,-29.97,;-2.61,-27.26,;-1.99,-25.86,;-4.14,-27.44,;.45,-33.18,;1.79,-32.39,;3.14,-33.16,;3.15,-34.72,;1.8,-35.51,;.45,-34.74,;-.89,-35.51,;-2.23,-34.74,;-3.56,-35.51,;4.49,-35.48,;4.5,-37.02,;5.81,-34.71,)|
Show InChI InChI=1S/C22H21N3OS2/c1-24(2)13-5-7-15-19(11-13)28-20-12-14(25(3)4)6-8-16(20)21(15)17-9-10-18(27-17)22(23)26/h5-12H,1-4H3,(H-,23,26)/p+1
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n/an/a 4.60E+3n/an/an/an/an/an/a



The State University of New York

Curated by ChEMBL


Assay Description
Inhibition of verapamil-stimulated ATPase activity of mouse cysteine-less MDR3

J Med Chem 52: 3328-41 (2009)


Article DOI: 10.1021/jm900253g
BindingDB Entry DOI: 10.7270/Q29Z94SF
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Homo sapiens (Human))		BDBM50249648
PNG
(CHEMBL523281 | Dimethyl-(8-phenyl-2,3,5,6-tetrahyd...)
Show SMILES C[N+](C)=c1ccc2c(-c3ccccc3)c3cc4CCCN5CCCc(c45)c3sc2c1 |(9.97,-10.86,;9.96,-9.32,;11.29,-8.54,;8.62,-8.56,;8.61,-6.99,;7.26,-6.23,;5.92,-7.01,;4.56,-6.24,;4.56,-4.7,;3.22,-3.94,;3.22,-2.41,;4.55,-1.63,;5.89,-2.4,;5.89,-3.93,;3.23,-7.02,;1.89,-6.26,;.56,-7.03,;-.77,-6.26,;-2.1,-7.03,;-2.1,-8.57,;-.77,-9.34,;-.77,-10.88,;.56,-11.65,;1.89,-10.88,;1.9,-9.35,;.56,-8.57,;3.24,-8.58,;4.58,-9.35,;5.92,-8.57,;7.27,-9.35,)|
Show InChI InChI=1S/C27H27N2S/c1-28(2)20-12-13-21-24(17-20)30-27-22-11-7-15-29-14-6-10-19(26(22)29)16-23(27)25(21)18-8-4-3-5-9-18/h3-5,8-9,12-13,16-17H,6-7,10-11,14-15H2,1-2H3/q+1
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n/an/a 4.70E+3n/an/an/an/an/an/a



The State University of New York

Curated by ChEMBL


Assay Description
Inhibition of human MDR1 expressed in MDCK2 cells assessed as enhancement of Calcein-AM uptake treated 30 mins before Calcein-AM challenge measured a...

J Med Chem 52: 3328-41 (2009)


Article DOI: 10.1021/jm900253g
BindingDB Entry DOI: 10.7270/Q29Z94SF
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Homo sapiens (Human))		BDBM50249649
PNG
(CHEMBL490121 | Dimethyl-(8-phenyl-2,3,5,6-tetrahyd...)
Show SMILES C[N+](C)=c1ccc2c(-c3ccccc3)c3cc4CCCN5CCCc(c45)c3[se]c2c1 |(13.3,-12.67,;13.29,-11.13,;14.62,-10.36,;11.95,-10.37,;11.94,-8.8,;10.58,-8.04,;9.24,-8.82,;7.89,-8.05,;7.89,-6.51,;6.55,-5.76,;6.55,-4.22,;7.88,-3.44,;9.22,-4.21,;9.22,-5.74,;6.56,-8.84,;5.22,-8.07,;3.89,-8.85,;2.56,-8.08,;1.23,-8.84,;1.22,-10.38,;2.56,-11.16,;2.56,-12.7,;3.89,-13.47,;5.22,-12.7,;5.22,-11.16,;3.89,-10.39,;6.56,-10.39,;7.91,-11.16,;9.25,-10.39,;10.6,-11.16,)|
Show InChI InChI=1S/C27H27N2Se/c1-28(2)20-12-13-21-24(17-20)30-27-22-11-7-15-29-14-6-10-19(26(22)29)16-23(27)25(21)18-8-4-3-5-9-18/h3-5,8-9,12-13,16-17H,6-7,10-11,14-15H2,1-2H3/q+1
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n/an/a 4.90E+3n/an/an/an/an/an/a



The State University of New York

Curated by ChEMBL


Assay Description
Inhibition of human MDR1 expressed in MDCK2 cells assessed as enhancement of Calcein-AM uptake treated 30 mins before Calcein-AM challenge measured a...

J Med Chem 52: 3328-41 (2009)


Article DOI: 10.1021/jm900253g
BindingDB Entry DOI: 10.7270/Q29Z94SF
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Homo sapiens (Human))		BDBM50249853
PNG
(3,6-Bis(dimethylamino)-9-(N-piperidyl-2-thienyl-5-...)
Show SMILES [#6]-[#7](-[#6])-c1ccc2-[#6](-c3ccc(s3)-[#6](=S)-[#7]-3-[#6]-[#6]-[#6]-[#6]-[#6]-3)=[#6]-3-[#6]=[#6]\[#6](-[#6]=[#6]-3[Te]c2c1)=[#7+](\[#6])-[#6] |c:24,27,t:22|
Show InChI InChI=1S/C27H30N3S2Te/c1-28(2)18-8-10-20-24(16-18)33-25-17-19(29(3)4)9-11-21(25)26(20)22-12-13-23(32-22)27(31)30-14-6-5-7-15-30/h8-13,16-17H,5-7,14-15H2,1-4H3/q+1
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n/an/a 5.30E+3n/an/an/an/an/an/a



The State University of New York

Curated by ChEMBL


Assay Description
Inhibition of verapamil-stimulated ATPase activity of human histidine10-tagged MDR1 expressed in BHK cells

J Med Chem 52: 3328-41 (2009)


Article DOI: 10.1021/jm900253g
BindingDB Entry DOI: 10.7270/Q29Z94SF
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Homo sapiens (Human))		BDBM50249855
PNG
(12-(Dimethylamino)-2,3,6,7-tetrahydro-9-(N-piperid...)
Show SMILES C[N+](C)=c1ccc2c(-c3ccc(s3)C(=S)N3CCCCC3)c3cc4CCCN5CCCc(c45)c3[se]c2c1 |(16.91,-40.3,;16.9,-38.76,;18.23,-37.98,;15.56,-38,;15.55,-36.43,;14.19,-35.67,;12.85,-36.45,;11.5,-35.68,;11.49,-34.14,;10.25,-33.24,;10.71,-31.77,;12.25,-31.76,;12.74,-33.22,;13.15,-30.51,;12.51,-29.1,;14.67,-30.66,;15.3,-32.06,;16.81,-32.21,;17.71,-30.97,;17.08,-29.57,;15.55,-29.42,;10.17,-36.46,;8.83,-35.7,;7.5,-36.47,;6.17,-35.7,;4.83,-36.47,;4.83,-38.01,;6.17,-38.78,;6.17,-40.32,;7.5,-41.09,;8.83,-40.33,;8.83,-38.79,;7.5,-38.01,;10.17,-38.02,;11.52,-38.79,;12.86,-38.01,;14.21,-38.79,)|
Show InChI InChI=1S/C31H34N3S2Se/c1-32(2)21-10-11-22-27(19-21)37-30-23-9-7-17-33-16-6-8-20(29(23)33)18-24(30)28(22)25-12-13-26(36-25)31(35)34-14-4-3-5-15-34/h10-13,18-19H,3-9,14-17H2,1-2H3/q+1
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n/an/a 5.30E+3n/an/an/an/an/an/a



The State University of New York

Curated by ChEMBL


Assay Description
Inhibition of human MDR1 expressed in MDCK2 cells assessed as enhancement of Calcein-AM uptake treated 30 mins before Calcein-AM challenge measured a...

J Med Chem 52: 3328-41 (2009)


Article DOI: 10.1021/jm900253g
BindingDB Entry DOI: 10.7270/Q29Z94SF
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Homo sapiens (Human))		BDBM50249730
PNG
(12-(Dimethylamino)-2,3,6,7-tetrahydro-9-(4-N,N-dim...)
Show SMILES CN(C)c1ccc(cc1)-c1c2ccc(cc2[se]c2c3CCCN4CCCc(cc12)c34)=[N+](C)C |(17.95,-43.48,;16.62,-44.26,;15.29,-43.49,;16.63,-45.8,;15.29,-46.58,;15.3,-48.11,;16.63,-48.87,;17.97,-48.1,;17.96,-46.57,;16.64,-50.41,;17.99,-51.18,;19.33,-50.4,;20.68,-51.16,;20.7,-52.73,;19.35,-53.52,;17.99,-52.75,;16.65,-53.52,;15.31,-52.75,;13.97,-53.52,;13.97,-55.06,;12.63,-55.83,;11.3,-55.05,;11.3,-53.51,;9.97,-52.74,;9.97,-51.2,;11.3,-50.43,;12.64,-51.21,;13.97,-50.43,;15.3,-51.19,;12.63,-52.75,;22.03,-53.49,;22.04,-55.03,;23.36,-52.71,)|
Show InChI InChI=1S/C29H32N3Se/c1-30(2)21-11-9-19(10-12-21)27-23-14-13-22(31(3)4)18-26(23)33-29-24-8-6-16-32-15-5-7-20(28(24)32)17-25(27)29/h9-14,17-18H,5-8,15-16H2,1-4H3/q+1
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n/an/a 6.80E+3n/an/an/an/an/an/a



The State University of New York

Curated by ChEMBL


Assay Description
Inhibition of verapamil-stimulated ATPase activity of human histidine10-tagged MDR1 expressed in BHK cells

J Med Chem 52: 3328-41 (2009)


Article DOI: 10.1021/jm900253g
BindingDB Entry DOI: 10.7270/Q29Z94SF
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Homo sapiens (Human))		BDBM50249818
PNG
(3,6-Bis(dimethylamino)-9-(N-piperidyl-2-thienyl-5-...)
Show SMILES CN(C)c1ccc2c(-c3ccc(s3)C(=S)N3CCCCC3)c3ccc(cc3sc2c1)=[N+](C)C |(-10.12,-23.54,;-8.79,-24.31,;-8.79,-25.85,;-7.46,-23.54,;-7.45,-22,;-6.12,-21.22,;-4.79,-21.99,;-3.45,-21.2,;-3.46,-19.66,;-4.71,-18.76,;-4.24,-17.3,;-2.7,-17.29,;-2.22,-18.75,;-1.81,-16.04,;-2.45,-14.63,;-.28,-16.19,;.34,-17.58,;1.86,-17.74,;2.75,-16.5,;2.12,-15.1,;.6,-14.94,;-2.1,-21.98,;-.76,-21.19,;.59,-21.96,;.61,-23.53,;-.74,-24.31,;-2.1,-23.54,;-3.44,-24.31,;-4.78,-23.54,;-6.12,-24.31,;1.94,-24.29,;1.95,-25.83,;3.27,-23.51,)|
Show InChI InChI=1S/C27H30N3S3/c1-28(2)18-8-10-20-24(16-18)33-25-17-19(29(3)4)9-11-21(25)26(20)22-12-13-23(32-22)27(31)30-14-6-5-7-15-30/h8-13,16-17H,5-7,14-15H2,1-4H3/q+1
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n/an/a 7.90E+3n/an/an/an/an/an/a



The State University of New York

Curated by ChEMBL


Assay Description
Inhibition of verapamil-stimulated ATPase activity of human histidine10-tagged MDR1 expressed in BHK cells

J Med Chem 52: 3328-41 (2009)


Article DOI: 10.1021/jm900253g
BindingDB Entry DOI: 10.7270/Q29Z94SF
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Homo sapiens (Human))		BDBM50249852
PNG
(3,6-Bis(dimethylamino)-9-(N-piperidyl-2-thienyl-5-...)
Show SMILES CN(C)c1ccc2c(-c3ccc(s3)C(=S)N3CCCCC3)c3ccc(cc3[se]c2c1)=[N+](C)C |(6.12,-24.59,;7.46,-25.36,;7.46,-26.9,;8.79,-24.59,;8.79,-23.05,;10.12,-22.27,;11.46,-23.04,;12.79,-22.25,;12.79,-20.71,;11.54,-19.81,;12,-18.35,;13.54,-18.34,;14.03,-19.8,;14.44,-17.09,;13.8,-15.68,;15.96,-17.24,;16.59,-18.63,;18.1,-18.79,;19,-17.55,;18.37,-16.15,;16.85,-15.99,;14.15,-23.03,;15.49,-22.24,;16.84,-23.01,;16.85,-24.58,;15.5,-25.36,;14.15,-24.59,;12.81,-25.36,;11.46,-24.59,;10.13,-25.36,;18.19,-25.34,;18.2,-26.88,;19.52,-24.56,)|
Show InChI InChI=1S/C27H30N3S2Se/c1-28(2)18-8-10-20-24(16-18)33-25-17-19(29(3)4)9-11-21(25)26(20)22-12-13-23(32-22)27(31)30-14-6-5-7-15-30/h8-13,16-17H,5-7,14-15H2,1-4H3/q+1
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n/an/a 9.00E+3n/an/an/an/an/an/a



The State University of New York

Curated by ChEMBL


Assay Description
Inhibition of verapamil-stimulated ATPase activity of human histidine10-tagged MDR1 expressed in BHK cells

J Med Chem 52: 3328-41 (2009)


Article DOI: 10.1021/jm900253g
BindingDB Entry DOI: 10.7270/Q29Z94SF
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Homo sapiens (Human))		BDBM50249852
PNG
(3,6-Bis(dimethylamino)-9-(N-piperidyl-2-thienyl-5-...)
Show SMILES CN(C)c1ccc2c(-c3ccc(s3)C(=S)N3CCCCC3)c3ccc(cc3[se]c2c1)=[N+](C)C |(6.12,-24.59,;7.46,-25.36,;7.46,-26.9,;8.79,-24.59,;8.79,-23.05,;10.12,-22.27,;11.46,-23.04,;12.79,-22.25,;12.79,-20.71,;11.54,-19.81,;12,-18.35,;13.54,-18.34,;14.03,-19.8,;14.44,-17.09,;13.8,-15.68,;15.96,-17.24,;16.59,-18.63,;18.1,-18.79,;19,-17.55,;18.37,-16.15,;16.85,-15.99,;14.15,-23.03,;15.49,-22.24,;16.84,-23.01,;16.85,-24.58,;15.5,-25.36,;14.15,-24.59,;12.81,-25.36,;11.46,-24.59,;10.13,-25.36,;18.19,-25.34,;18.2,-26.88,;19.52,-24.56,)|
Show InChI InChI=1S/C27H30N3S2Se/c1-28(2)18-8-10-20-24(16-18)33-25-17-19(29(3)4)9-11-21(25)26(20)22-12-13-23(32-22)27(31)30-14-6-5-7-15-30/h8-13,16-17H,5-7,14-15H2,1-4H3/q+1
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n/an/a 9.00E+3n/an/an/an/an/an/a



The State University of New York

Curated by ChEMBL


Assay Description
Inhibition of human MDR1 expressed in MDCK2 cells assessed as enhancement of Calcein-AM uptake treated 30 mins before Calcein-AM challenge measured a...

J Med Chem 52: 3328-41 (2009)


Article DOI: 10.1021/jm900253g
BindingDB Entry DOI: 10.7270/Q29Z94SF
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Homo sapiens (Human))		BDBM50246355
PNG
(CHEMBL510624 | N-(6-(dimethylamino)-9-phenyl-3H-th...)
Show SMILES CN(C)c1ccc2c(-c3ccccc3)c3ccc(cc3sc2c1)=[N+](C)C |(-9.22,-1.33,;-7.89,-2.1,;-7.89,-3.64,;-6.56,-1.33,;-6.55,.21,;-5.23,.98,;-3.9,.22,;-2.56,.99,;-2.56,2.53,;-1.23,3.29,;-1.22,4.83,;-2.56,5.6,;-3.89,4.82,;-3.89,3.29,;-1.21,.21,;.13,1,;1.48,.22,;1.48,-1.34,;.13,-2.11,;-1.21,-1.34,;-2.56,-2.11,;-3.9,-1.34,;-5.22,-2.1,;2.81,-2.11,;2.81,-3.64,;4.14,-1.34,)|
Show InChI InChI=1S/C23H23N2S/c1-24(2)17-10-12-19-21(14-17)26-22-15-18(25(3)4)11-13-20(22)23(19)16-8-6-5-7-9-16/h5-15H,1-4H3/q+1
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n/an/a 1.10E+4n/an/an/an/an/an/a



The State University of New York

Curated by ChEMBL


Assay Description
Inhibition of human MDR1 expressed in MDCK2 cells assessed as enhancement of Calcein-AM uptake treated 30 mins before Calcein-AM challenge measured a...

J Med Chem 52: 3328-41 (2009)


Article DOI: 10.1021/jm900253g
BindingDB Entry DOI: 10.7270/Q29Z94SF
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Homo sapiens (Human))		BDBM50246356
PNG
(CHEMBL454113 | N-(6-(dimethylamino)-9-phenyl-3H-se...)
Show SMILES CN(C)c1ccc2c(-c3ccccc3)c3ccc(cc3[se]c2c1)=[N+](C)C |(10.18,-.96,;11.51,-1.73,;11.51,-3.27,;12.84,-.97,;12.84,.57,;14.17,1.34,;15.5,.58,;16.84,1.36,;16.84,2.9,;18.17,3.65,;18.17,5.19,;16.84,5.96,;15.51,5.18,;15.51,3.65,;18.18,.58,;19.52,1.36,;20.87,.58,;20.88,-.97,;19.53,-1.75,;18.19,-.98,;16.84,-1.74,;15.5,-.97,;14.17,-1.74,;22.21,-1.74,;22.21,-3.28,;23.54,-.97,)|
Show InChI InChI=1S/C23H23N2Se/c1-24(2)17-10-12-19-21(14-17)26-22-15-18(25(3)4)11-13-20(22)23(19)16-8-6-5-7-9-16/h5-15H,1-4H3/q+1
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n/an/a 1.10E+4n/an/an/an/an/an/a



The State University of New York

Curated by ChEMBL


Assay Description
Inhibition of human MDR1 expressed in MDCK2 cells assessed as enhancement of Calcein-AM uptake treated 30 mins before Calcein-AM challenge measured a...

J Med Chem 52: 3328-41 (2009)


Article DOI: 10.1021/jm900253g
BindingDB Entry DOI: 10.7270/Q29Z94SF
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Homo sapiens (Human))		BDBM50249853
PNG
(3,6-Bis(dimethylamino)-9-(N-piperidyl-2-thienyl-5-...)
Show SMILES [#6]-[#7](-[#6])-c1ccc2-[#6](-c3ccc(s3)-[#6](=S)-[#7]-3-[#6]-[#6]-[#6]-[#6]-[#6]-3)=[#6]-3-[#6]=[#6]\[#6](-[#6]=[#6]-3[Te]c2c1)=[#7+](\[#6])-[#6] |c:24,27,t:22|
Show InChI InChI=1S/C27H30N3S2Te/c1-28(2)18-8-10-20-24(16-18)33-25-17-19(29(3)4)9-11-21(25)26(20)22-12-13-23(32-22)27(31)30-14-6-5-7-15-30/h8-13,16-17H,5-7,14-15H2,1-4H3/q+1
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n/an/a 1.30E+4n/an/an/an/an/an/a



The State University of New York

Curated by ChEMBL


Assay Description
Inhibition of human MDR1 expressed in MDCK2 cells assessed as enhancement of Calcein-AM uptake treated 30 mins before Calcein-AM challenge measured a...

J Med Chem 52: 3328-41 (2009)


Article DOI: 10.1021/jm900253g
BindingDB Entry DOI: 10.7270/Q29Z94SF
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Homo sapiens (Human))		BDBM50249858
PNG
(12-(Dimethylamino)-2,3,6,7-tetrahydro-9-(N-morphol...)
Show SMILES C[N+](C)=c1ccc2c(-c3ccc(s3)C(=S)N3CCOCC3)c3cc4CCCN5CCCc(c45)c3[se]c2c1 |(17.11,-53.24,;17.1,-51.7,;18.43,-50.93,;15.76,-50.94,;15.75,-49.37,;14.4,-48.61,;13.06,-49.39,;11.71,-48.62,;11.7,-47.08,;10.45,-46.18,;10.91,-44.71,;12.46,-44.7,;12.94,-46.17,;13.35,-43.45,;12.71,-42.05,;14.88,-43.6,;15.5,-45,;17.01,-45.15,;17.91,-43.91,;17.28,-42.52,;15.76,-42.36,;10.37,-49.41,;9.03,-48.64,;7.7,-49.42,;6.37,-48.65,;5.04,-49.41,;5.04,-50.95,;6.37,-51.73,;6.37,-53.27,;7.7,-54.04,;9.03,-53.27,;9.04,-51.73,;7.7,-50.96,;10.38,-50.96,;11.72,-51.73,;13.06,-50.96,;14.42,-51.73,)|
Show InChI InChI=1S/C30H32N3OS2Se/c1-31(2)20-7-8-21-26(18-20)37-29-22-6-4-12-32-11-3-5-19(28(22)32)17-23(29)27(21)24-9-10-25(36-24)30(35)33-13-15-34-16-14-33/h7-10,17-18H,3-6,11-16H2,1-2H3/q+1
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n/an/a 1.40E+4n/an/an/an/an/an/a



The State University of New York

Curated by ChEMBL


Assay Description
Inhibition of human MDR1 expressed in MDCK2 cells assessed as enhancement of Calcein-AM uptake treated 30 mins before Calcein-AM challenge measured a...

J Med Chem 52: 3328-41 (2009)


Article DOI: 10.1021/jm900253g
BindingDB Entry DOI: 10.7270/Q29Z94SF
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Homo sapiens (Human))		BDBM50249856
PNG
(12-(Dimethylamino)-2,3,6,7-tetrahydro-9-(N-piperid...)
Show SMILES [#6]\[#7+](-[#6])=[#6]-1\[#6]=[#6]-[#6]-2=[#6](-c3ccc(s3)-[#6](=S)-[#7]-3-[#6]-[#6]-[#6]-[#6]-[#6]-3)-c3cc4-[#6]-[#6]-[#6]-[#7]-5-[#6]-[#6]-[#6]-c(c3[Te][#6]-2=[#6]-1)c4-5 |c:4,6,38|
Show InChI InChI=1S/C31H34N3S2Te/c1-32(2)21-10-11-22-27(19-21)37-30-23-9-7-17-33-16-6-8-20(29(23)33)18-24(30)28(22)25-12-13-26(36-25)31(35)34-14-4-3-5-15-34/h10-13,18-19H,3-9,14-17H2,1-2H3/q+1
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n/an/a 1.40E+4n/an/an/an/an/an/a



The State University of New York

Curated by ChEMBL


Assay Description
Inhibition of human MDR1 expressed in MDCK2 cells assessed as enhancement of Calcein-AM uptake treated 30 mins before Calcein-AM challenge measured a...

J Med Chem 52: 3328-41 (2009)


Article DOI: 10.1021/jm900253g
BindingDB Entry DOI: 10.7270/Q29Z94SF
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Homo sapiens (Human))		BDBM50338982
PNG
((R)-5-((3,4-dimethoxyphenethyl)(methyl)amino)-2-(3...)
Show SMILES COc1ccc(CCN(C)CCC[C@@](C#N)(C(C)C)c2ccc(OC)c(OC)c2)cc1OC |r|
Show InChI InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3/t27-/m1/s1
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n/an/a 1.40E+4n/an/an/an/an/an/a



The State University of New York

Curated by ChEMBL


Assay Description
Inhibition of human MDR1 expressed in MDCK2 cells assessed as enhancement of Calcein-AM uptake treated 30 mins before Calcein-AM challenge measured a...

J Med Chem 52: 3328-41 (2009)


Article DOI: 10.1021/jm900253g
BindingDB Entry DOI: 10.7270/Q29Z94SF
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Mus musculus (Mouse))		BDBM50249648
PNG
(CHEMBL523281 | Dimethyl-(8-phenyl-2,3,5,6-tetrahyd...)
Show SMILES C[N+](C)=c1ccc2c(-c3ccccc3)c3cc4CCCN5CCCc(c45)c3sc2c1 |(9.97,-10.86,;9.96,-9.32,;11.29,-8.54,;8.62,-8.56,;8.61,-6.99,;7.26,-6.23,;5.92,-7.01,;4.56,-6.24,;4.56,-4.7,;3.22,-3.94,;3.22,-2.41,;4.55,-1.63,;5.89,-2.4,;5.89,-3.93,;3.23,-7.02,;1.89,-6.26,;.56,-7.03,;-.77,-6.26,;-2.1,-7.03,;-2.1,-8.57,;-.77,-9.34,;-.77,-10.88,;.56,-11.65,;1.89,-10.88,;1.9,-9.35,;.56,-8.57,;3.24,-8.58,;4.58,-9.35,;5.92,-8.57,;7.27,-9.35,)|
Show InChI InChI=1S/C27H27N2S/c1-28(2)20-12-13-21-24(17-20)30-27-22-11-7-15-29-14-6-10-19(26(22)29)16-23(27)25(21)18-8-4-3-5-9-18/h3-5,8-9,12-13,16-17H,6-7,10-11,14-15H2,1-2H3/q+1
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n/an/a 1.50E+4n/an/an/an/an/an/a



The State University of New York

Curated by ChEMBL


Assay Description
Inhibition of verapamil-stimulated ATPase activity of mouse cysteine-less MDR3

J Med Chem 52: 3328-41 (2009)


Article DOI: 10.1021/jm900253g
BindingDB Entry DOI: 10.7270/Q29Z94SF
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Homo sapiens (Human))		BDBM50249818
PNG
(3,6-Bis(dimethylamino)-9-(N-piperidyl-2-thienyl-5-...)
Show SMILES CN(C)c1ccc2c(-c3ccc(s3)C(=S)N3CCCCC3)c3ccc(cc3sc2c1)=[N+](C)C |(-10.12,-23.54,;-8.79,-24.31,;-8.79,-25.85,;-7.46,-23.54,;-7.45,-22,;-6.12,-21.22,;-4.79,-21.99,;-3.45,-21.2,;-3.46,-19.66,;-4.71,-18.76,;-4.24,-17.3,;-2.7,-17.29,;-2.22,-18.75,;-1.81,-16.04,;-2.45,-14.63,;-.28,-16.19,;.34,-17.58,;1.86,-17.74,;2.75,-16.5,;2.12,-15.1,;.6,-14.94,;-2.1,-21.98,;-.76,-21.19,;.59,-21.96,;.61,-23.53,;-.74,-24.31,;-2.1,-23.54,;-3.44,-24.31,;-4.78,-23.54,;-6.12,-24.31,;1.94,-24.29,;1.95,-25.83,;3.27,-23.51,)|
Show InChI InChI=1S/C27H30N3S3/c1-28(2)18-8-10-20-24(16-18)33-25-17-19(29(3)4)9-11-21(25)26(20)22-12-13-23(32-22)27(31)30-14-6-5-7-15-30/h8-13,16-17H,5-7,14-15H2,1-4H3/q+1
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n/an/a 1.90E+4n/an/an/an/an/an/a



The State University of New York

Curated by ChEMBL


Assay Description
Inhibition of human MDR1 expressed in MDCK2 cells assessed as enhancement of Calcein-AM uptake treated 30 mins before Calcein-AM challenge measured a...

J Med Chem 52: 3328-41 (2009)


Article DOI: 10.1021/jm900253g
BindingDB Entry DOI: 10.7270/Q29Z94SF
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Homo sapiens (Human))		BDBM50249857
PNG
(12-(Dimethylamino)-2,3,6,7-tetrahydro-9-(N-morphol...)
Show SMILES C[N+](C)=c1ccc2c(-c3ccc(s3)C(=S)N3CCOCC3)c3cc4CCCN5CCCc(c45)c3sc2c1 |(1.06,-52.5,;1.05,-50.96,;2.38,-50.18,;-.29,-50.2,;-.3,-48.63,;-1.66,-47.86,;-3,-48.65,;-4.35,-47.87,;-4.36,-46.33,;-5.61,-45.43,;-5.14,-43.97,;-3.6,-43.96,;-3.11,-45.42,;-2.7,-42.71,;-3.34,-41.3,;-1.18,-42.86,;-.55,-44.25,;.96,-44.41,;1.86,-43.17,;1.23,-41.77,;-.3,-41.61,;-5.68,-48.66,;-7.02,-47.89,;-8.35,-48.67,;-9.68,-47.9,;-11.02,-48.67,;-11.02,-50.21,;-9.68,-50.98,;-9.69,-52.52,;-8.35,-53.29,;-7.02,-52.52,;-7.02,-50.98,;-8.35,-50.21,;-5.68,-50.21,;-4.34,-50.98,;-2.99,-50.21,;-1.64,-50.98,)|
Show InChI InChI=1S/C30H32N3OS3/c1-31(2)20-7-8-21-26(18-20)37-29-22-6-4-12-32-11-3-5-19(28(22)32)17-23(29)27(21)24-9-10-25(36-24)30(35)33-13-15-34-16-14-33/h7-10,17-18H,3-6,11-16H2,1-2H3/q+1
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n/an/a 2.00E+4n/an/an/an/an/an/a



The State University of New York

Curated by ChEMBL


Assay Description
Inhibition of human MDR1 expressed in MDCK2 cells assessed as enhancement of Calcein-AM uptake treated 30 mins before Calcein-AM challenge measured a...

J Med Chem 52: 3328-41 (2009)


Article DOI: 10.1021/jm900253g
BindingDB Entry DOI: 10.7270/Q29Z94SF
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Mus musculus (Mouse))		BDBM50249698
PNG
(CHEMBL490549 | N-(6-(dimethylamino)-9-(4-(dimethyl...)
Show SMILES CN(C)c1ccc(cc1)-c1c2ccc(cc2[se]c2cc(ccc12)=[N+](C)C)N(C)C |(1.29,5.78,;-.04,5,;-1.38,5.77,;-.04,3.47,;-1.37,2.69,;-1.37,1.15,;-.04,.4,;1.3,1.17,;1.29,2.7,;-.03,-1.14,;-1.36,-1.92,;-2.69,-1.16,;-4.02,-1.93,;-4.02,-3.47,;-2.69,-4.24,;-1.36,-3.47,;-.02,-4.24,;1.33,-3.47,;2.68,-4.24,;4.02,-3.46,;4.01,-1.89,;2.66,-1.13,;1.32,-1.91,;5.36,-4.22,;5.37,-5.75,;6.69,-3.44,;-5.36,-4.24,;-6.69,-3.47,;-5.36,-5.78,)|
Show InChI InChI=1S/C25H28N3Se/c1-26(2)18-9-7-17(8-10-18)25-21-13-11-19(27(3)4)15-23(21)29-24-16-20(28(5)6)12-14-22(24)25/h7-16H,1-6H3/q+1
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n/an/a 2.10E+4n/an/an/an/an/an/a



The State University of New York

Curated by ChEMBL


Assay Description
Inhibition of verapamil-stimulated ATPase activity of mouse cysteine-less MDR3

J Med Chem 52: 3328-41 (2009)


Article DOI: 10.1021/jm900253g
BindingDB Entry DOI: 10.7270/Q29Z94SF
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Mus musculus (Mouse))		BDBM50249768
PNG
(CHEMBL493641 | N-(6-(dimethylamino)-9-(4-morpholin...)
Show SMILES CN(C)c1ccc2c(-c3ccc(cc3)N3CCOCC3)c3ccc(cc3[se]c2c1)=[N+](C)C |(6.51,-46.12,;7.84,-46.89,;7.84,-48.42,;9.17,-46.12,;9.17,-44.58,;10.5,-43.81,;11.83,-44.57,;13.17,-43.79,;13.16,-42.25,;11.83,-41.5,;11.83,-39.96,;13.16,-39.18,;14.49,-39.95,;14.49,-41.48,;13.15,-37.65,;14.48,-36.88,;14.48,-35.35,;13.15,-34.57,;11.82,-35.34,;11.82,-36.89,;14.52,-44.56,;15.85,-43.78,;17.21,-44.54,;17.22,-46.11,;15.87,-46.89,;14.52,-46.12,;13.18,-46.89,;11.84,-46.12,;10.5,-46.89,;18.55,-46.87,;18.56,-48.4,;19.88,-46.09,)|
Show InChI InChI=1S/C27H30N3OSe/c1-28(2)21-9-11-23-25(17-21)32-26-18-22(29(3)4)10-12-24(26)27(23)19-5-7-20(8-6-19)30-13-15-31-16-14-30/h5-12,17-18H,13-16H2,1-4H3/q+1
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n/an/a 2.30E+4n/an/an/an/an/an/a



The State University of New York

Curated by ChEMBL


Assay Description
Inhibition of verapamil-stimulated ATPase activity of mouse cysteine-less MDR3

J Med Chem 52: 3328-41 (2009)


Article DOI: 10.1021/jm900253g
BindingDB Entry DOI: 10.7270/Q29Z94SF
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Homo sapiens (Human))		BDBM50249749
PNG
(12-(Dimethylamino)-2,3,6,7-tetrahydro-9-(3-N,N-dim...)
Show SMILES CN(C)c1cccc(c1)-c1c2ccc(cc2[se]c2c3CCCN4CCCc(cc12)c34)=[N+](C)C |(1.76,-10.69,;.42,-9.92,;.42,-8.38,;-.91,-10.7,;-2.24,-9.93,;-3.58,-10.71,;-3.57,-12.24,;-2.24,-13,;-.9,-12.23,;-2.23,-14.54,;-.88,-15.31,;.46,-14.53,;1.81,-15.29,;1.83,-16.86,;.48,-17.65,;-.88,-16.87,;-2.22,-17.65,;-3.56,-16.88,;-4.9,-17.65,;-4.9,-19.19,;-6.24,-19.95,;-7.57,-19.18,;-7.57,-17.64,;-8.9,-16.87,;-8.9,-15.33,;-7.57,-14.56,;-6.23,-15.33,;-4.9,-14.56,;-3.57,-15.32,;-6.23,-16.87,;3.17,-17.62,;3.18,-19.16,;4.49,-16.84,)|
Show InChI InChI=1S/C29H32N3Se/c1-30(2)21-10-5-8-19(16-21)27-23-13-12-22(31(3)4)18-26(23)33-29-24-11-7-15-32-14-6-9-20(28(24)32)17-25(27)29/h5,8,10,12-13,16-18H,6-7,9,11,14-15H2,1-4H3/q+1
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n/an/a 2.36E+4n/an/an/an/an/an/a



The State University of New York

Curated by ChEMBL


Assay Description
Inhibition of verapamil-stimulated ATPase activity of human histidine10-tagged MDR1 expressed in BHK cells

J Med Chem 52: 3328-41 (2009)


Article DOI: 10.1021/jm900253g
BindingDB Entry DOI: 10.7270/Q29Z94SF
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Mus musculus (Mouse))		BDBM50249818
PNG
(3,6-Bis(dimethylamino)-9-(N-piperidyl-2-thienyl-5-...)
Show SMILES CN(C)c1ccc2c(-c3ccc(s3)C(=S)N3CCCCC3)c3ccc(cc3sc2c1)=[N+](C)C |(-10.12,-23.54,;-8.79,-24.31,;-8.79,-25.85,;-7.46,-23.54,;-7.45,-22,;-6.12,-21.22,;-4.79,-21.99,;-3.45,-21.2,;-3.46,-19.66,;-4.71,-18.76,;-4.24,-17.3,;-2.7,-17.29,;-2.22,-18.75,;-1.81,-16.04,;-2.45,-14.63,;-.28,-16.19,;.34,-17.58,;1.86,-17.74,;2.75,-16.5,;2.12,-15.1,;.6,-14.94,;-2.1,-21.98,;-.76,-21.19,;.59,-21.96,;.61,-23.53,;-.74,-24.31,;-2.1,-23.54,;-3.44,-24.31,;-4.78,-23.54,;-6.12,-24.31,;1.94,-24.29,;1.95,-25.83,;3.27,-23.51,)|
Show InChI InChI=1S/C27H30N3S3/c1-28(2)18-8-10-20-24(16-18)33-25-17-19(29(3)4)9-11-21(25)26(20)22-12-13-23(32-22)27(31)30-14-6-5-7-15-30/h8-13,16-17H,5-7,14-15H2,1-4H3/q+1
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n/an/a 3.20E+4n/an/an/an/an/an/a



The State University of New York

Curated by ChEMBL


Assay Description
Inhibition of verapamil-stimulated ATPase activity of mouse cysteine-less MDR3

J Med Chem 52: 3328-41 (2009)


Article DOI: 10.1021/jm900253g
BindingDB Entry DOI: 10.7270/Q29Z94SF
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Mus musculus (Mouse))		BDBM50249817
PNG
(CHEMBL491928 | N-(9-(5-carboxythiophen-2-yl)-6-(di...)
Show SMILES CN(C)c1ccc2c(-c3ccc(s3)C(O)=O)c3ccc(cc3[se]c2c1)=[N+](C)C |(-10.27,-11.01,;-8.94,-11.78,;-8.94,-13.31,;-7.61,-11.01,;-7.6,-9.47,;-6.28,-8.7,;-4.94,-9.46,;-3.61,-8.67,;-3.62,-7.14,;-4.87,-6.24,;-4.4,-4.77,;-2.86,-4.77,;-2.38,-6.23,;-1.97,-3.52,;-.45,-3.67,;-2.61,-2.11,;-2.26,-9.45,;-.92,-8.66,;.43,-9.43,;.44,-10.99,;-.91,-11.78,;-2.26,-11.01,;-3.6,-11.78,;-4.94,-11.01,;-6.27,-11.78,;1.78,-11.75,;1.79,-13.29,;3.1,-10.98,)|
Show InChI InChI=1S/C22H20N2O2SSe/c1-23(2)13-5-7-15-19(11-13)28-20-12-14(24(3)4)6-8-16(20)21(15)17-9-10-18(27-17)22(25)26/h5-12H,1-4H3/p+1
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n/an/a>1.20E+5n/an/an/an/an/an/a



The State University of New York

Curated by ChEMBL


Assay Description
Inhibition of verapamil-stimulated ATPase activity of mouse cysteine-less MDR3

J Med Chem 52: 3328-41 (2009)


Article DOI: 10.1021/jm900253g
BindingDB Entry DOI: 10.7270/Q29Z94SF
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%