Compile Data Set for Download or QSAR

Found 49 hits with Last Name = 'detty' and Initial = 'mr'   

Target/Host (Institution)	Ligand	Target/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	pH	Temp °C
ATP-dependent translocase ABCB1 (Homo sapiens (Human))	BDBM50249854 (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	PDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	130	n/a	n/a	n/a	n/a	n/a	n/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 (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	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	280	n/a	n/a	n/a	n/a	n/a	n/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))	BDBM50423653 (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	PDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	400	n/a	n/a	n/a	n/a	n/a	n/a
The State University of New York Curated by ChEMBL					Assay Description Inhibition of P-gp (unknown origin)				J Med Chem 57: 8622-34 (2014) Article DOI: 10.1021/jm501259v BindingDB Entry DOI: 10.7270/Q2154M12
					More data for this Ligand-Target Pair
ATP-dependent translocase ABCB1 (Homo sapiens (Human))	BDBM50249854 (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	PDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	670	n/a	n/a	n/a	n/a	n/a	n/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 (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	PDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	930	n/a	n/a	n/a	n/a	n/a	n/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))	BDBM50401167 (CHEMBL2205792) Show SMILES CN1CCC(C)(C)c2cc3c(-c4ccc(s4)C(=O)N4CCCCC4)c4ccc(cc4sc3cc12)=[N+](C)C |(32.51,-46.12,;32.52,-44.58,;31.2,-43.83,;31.21,-42.3,;32.53,-41.54,;31.75,-40.2,;33.29,-40.2,;33.84,-42.31,;35.17,-41.51,;36.5,-42.27,;37.84,-41.49,;37.85,-39.95,;39.09,-39.05,;38.62,-37.58,;37.08,-37.58,;36.61,-39.05,;36.3,-36.26,;34.76,-36.27,;37.06,-34.92,;36.28,-33.59,;37.04,-32.25,;38.58,-32.24,;39.36,-33.57,;38.6,-34.91,;39.19,-42.28,;40.52,-41.5,;41.86,-42.27,;41.86,-43.82,;40.52,-44.59,;39.19,-43.82,;37.84,-44.6,;36.5,-43.83,;35.17,-44.59,;33.84,-43.83,;43.2,-44.59,;43.2,-46.13,;44.53,-43.82,)| Show InChI InChI=1S/C31H36N3OS2/c1-31(2)13-16-33(5)24-19-28-22(18-23(24)31)29(21-10-9-20(32(3)4)17-27(21)37-28)25-11-12-26(36-25)30(35)34-14-7-6-8-15-34/h9-12,17-19H,6-8,13-16H2,1-5H3/q+1	PDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.10E+3	n/a	n/a	n/a	n/a	n/a	n/a
The State University of New York Curated by ChEMBL					Assay Description Inhibition of human His10-tagged P-gp ATPase activity expressed in BHK cells assessed as verapamil-induced inorganic phosphate release incubated for ...				Bioorg Med Chem 20: 4290-302 (2012) Article DOI: 10.1016/j.bmc.2012.05.075 BindingDB Entry DOI: 10.7270/Q2862HM6
					More data for this Ligand-Target Pair
ATP-dependent translocase ABCB1 (Homo sapiens (Human))	BDBM50401170 (CHEMBL2205793) Show SMILES CN1CCC(C)(C)c2cc3c(-c4ccc(s4)C(=S)N4CCCCC4)c4ccc(cc4sc3cc12)=[N+](C)C |(48.48,-46.48,;48.48,-44.94,;47.17,-44.18,;47.17,-42.66,;48.5,-41.9,;47.72,-40.56,;49.26,-40.56,;49.81,-42.67,;51.13,-41.87,;52.47,-42.63,;53.81,-41.85,;53.81,-40.31,;55.06,-39.41,;54.58,-37.94,;53.04,-37.94,;52.57,-39.41,;52.26,-36.62,;50.72,-36.63,;53.02,-35.28,;52.24,-33.95,;53,-32.61,;54.54,-32.6,;55.32,-33.93,;54.56,-35.26,;55.15,-42.63,;56.49,-41.86,;57.82,-42.63,;57.83,-44.18,;56.49,-44.95,;55.15,-44.18,;53.8,-44.96,;52.47,-44.19,;51.14,-44.95,;49.8,-44.18,;59.16,-44.95,;59.17,-46.49,;60.5,-44.18,)| Show InChI InChI=1S/C31H36N3S3/c1-31(2)13-16-33(5)24-19-28-22(18-23(24)31)29(21-10-9-20(32(3)4)17-27(21)37-28)25-11-12-26(36-25)30(35)34-14-7-6-8-15-34/h9-12,17-19H,6-8,13-16H2,1-5H3/q+1	PDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.70E+3	n/a	n/a	n/a	n/a	n/a	n/a
The State University of New York Curated by ChEMBL					Assay Description Inhibition of human His10-tagged P-gp ATPase activity expressed in BHK cells assessed as verapamil-induced inorganic phosphate release incubated for ...				Bioorg Med Chem 20: 4290-302 (2012) Article DOI: 10.1016/j.bmc.2012.05.075 BindingDB Entry DOI: 10.7270/Q2862HM6
					More data for this Ligand-Target Pair
ATP-dependent translocase ABCB1 (Homo sapiens (Human))	BDBM50249854 (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	PDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.10E+3	n/a	n/a	n/a	n/a	n/a	n/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 (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	PDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.30E+3	n/a	n/a	n/a	n/a	n/a	n/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 (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	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4.60E+3	n/a	n/a	n/a	n/a	n/a	n/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 (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	PDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	4.70E+3	n/a	n/a	n/a	n/a	n/a	n/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 (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	PDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4.90E+3	n/a	n/a	n/a	n/a	n/a	n/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 (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	PDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5.30E+3	n/a	n/a	n/a	n/a	n/a	n/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 (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	PDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5.30E+3	n/a	n/a	n/a	n/a	n/a	n/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))	BDBM50401167 (CHEMBL2205792) Show SMILES CN1CCC(C)(C)c2cc3c(-c4ccc(s4)C(=O)N4CCCCC4)c4ccc(cc4sc3cc12)=[N+](C)C |(32.51,-46.12,;32.52,-44.58,;31.2,-43.83,;31.21,-42.3,;32.53,-41.54,;31.75,-40.2,;33.29,-40.2,;33.84,-42.31,;35.17,-41.51,;36.5,-42.27,;37.84,-41.49,;37.85,-39.95,;39.09,-39.05,;38.62,-37.58,;37.08,-37.58,;36.61,-39.05,;36.3,-36.26,;34.76,-36.27,;37.06,-34.92,;36.28,-33.59,;37.04,-32.25,;38.58,-32.24,;39.36,-33.57,;38.6,-34.91,;39.19,-42.28,;40.52,-41.5,;41.86,-42.27,;41.86,-43.82,;40.52,-44.59,;39.19,-43.82,;37.84,-44.6,;36.5,-43.83,;35.17,-44.59,;33.84,-43.83,;43.2,-44.59,;43.2,-46.13,;44.53,-43.82,)| Show InChI InChI=1S/C31H36N3OS2/c1-31(2)13-16-33(5)24-19-28-22(18-23(24)31)29(21-10-9-20(32(3)4)17-27(21)37-28)25-11-12-26(36-25)30(35)34-14-7-6-8-15-34/h9-12,17-19H,6-8,13-16H2,1-5H3/q+1	PDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5.60E+3	n/a	n/a	n/a	n/a	n/a	n/a
The State University of New York Curated by ChEMBL					Assay Description Inhibition of MDR1 transfected in MDCK2 cells assessed as inhibition of [3H]vinblastine efflux incubated for 30 mins prior to [3H]vinblastine additio...				Bioorg Med Chem 20: 4290-302 (2012) Article DOI: 10.1016/j.bmc.2012.05.075 BindingDB Entry DOI: 10.7270/Q2862HM6
					More data for this Ligand-Target Pair
ATP-dependent translocase ABCB1 (Homo sapiens (Human))	BDBM50249730 (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	PDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	6.80E+3	n/a	n/a	n/a	n/a	n/a	n/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))	BDBM50401172 (CHEMBL2205790) Show SMILES CCN(CC)C(=O)c1ccc(s1)-c1c2ccc(cc2sc2cc3N(C)CCC(C)(C)c3cc12)=[N+](C)C |(6.32,-32.16,;5.56,-33.49,;6.34,-34.82,;7.88,-34.81,;8.64,-33.47,;5.58,-36.16,;4.04,-36.17,;6.36,-37.49,;7.9,-37.49,;8.38,-38.95,;7.13,-39.86,;5.89,-38.96,;7.13,-41.4,;8.47,-42.18,;9.8,-41.41,;11.14,-42.17,;11.15,-43.73,;9.81,-44.5,;8.47,-43.73,;7.12,-44.51,;5.78,-43.73,;4.45,-44.5,;3.12,-43.73,;1.8,-44.49,;1.79,-46.02,;.49,-43.73,;.49,-42.2,;1.81,-41.45,;1.03,-40.11,;2.57,-40.11,;3.13,-42.21,;4.45,-41.41,;5.79,-42.18,;12.48,-44.49,;12.48,-46.03,;13.81,-43.72,)| Show InChI InChI=1S/C30H36N3OS2/c1-8-33(9-2)29(34)25-13-12-24(35-25)28-20-11-10-19(31(5)6)16-26(20)36-27-18-23-22(17-21(27)28)30(3,4)14-15-32(23)7/h10-13,16-18H,8-9,14-15H2,1-7H3/q+1	PDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	7.10E+3	n/a	n/a	n/a	n/a	n/a	n/a
The State University of New York Curated by ChEMBL					Assay Description Inhibition of MDR1 transfected in MDCK2 cells assessed as increase in calcein AM uptake incubated for 30 mins prior to calcein AM influx measured aft...				Bioorg Med Chem 20: 4290-302 (2012) Article DOI: 10.1016/j.bmc.2012.05.075 BindingDB Entry DOI: 10.7270/Q2862HM6
					More data for this Ligand-Target Pair
ATP-dependent translocase ABCB1 (Homo sapiens (Human))	BDBM50249818 (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	PDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	7.90E+3	n/a	n/a	n/a	n/a	n/a	n/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))	BDBM50401172 (CHEMBL2205790) Show SMILES CCN(CC)C(=O)c1ccc(s1)-c1c2ccc(cc2sc2cc3N(C)CCC(C)(C)c3cc12)=[N+](C)C |(6.32,-32.16,;5.56,-33.49,;6.34,-34.82,;7.88,-34.81,;8.64,-33.47,;5.58,-36.16,;4.04,-36.17,;6.36,-37.49,;7.9,-37.49,;8.38,-38.95,;7.13,-39.86,;5.89,-38.96,;7.13,-41.4,;8.47,-42.18,;9.8,-41.41,;11.14,-42.17,;11.15,-43.73,;9.81,-44.5,;8.47,-43.73,;7.12,-44.51,;5.78,-43.73,;4.45,-44.5,;3.12,-43.73,;1.8,-44.49,;1.79,-46.02,;.49,-43.73,;.49,-42.2,;1.81,-41.45,;1.03,-40.11,;2.57,-40.11,;3.13,-42.21,;4.45,-41.41,;5.79,-42.18,;12.48,-44.49,;12.48,-46.03,;13.81,-43.72,)| Show InChI InChI=1S/C30H36N3OS2/c1-8-33(9-2)29(34)25-13-12-24(35-25)28-20-11-10-19(31(5)6)16-26(20)36-27-18-23-22(17-21(27)28)30(3,4)14-15-32(23)7/h10-13,16-18H,8-9,14-15H2,1-7H3/q+1	PDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	8.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
The State University of New York Curated by ChEMBL					Assay Description Inhibition of MDR1 transfected in MDCK2 cells assessed as inhibition of [3H]vinblastine efflux incubated for 30 mins prior to [3H]vinblastine additio...				Bioorg Med Chem 20: 4290-302 (2012) Article DOI: 10.1016/j.bmc.2012.05.075 BindingDB Entry DOI: 10.7270/Q2862HM6
					More data for this Ligand-Target Pair
ATP-dependent translocase ABCB1 (Homo sapiens (Human))	BDBM50401171 (CHEMBL2205791) Show SMILES CCN(CC)C(=S)c1ccc(s1)-c1c2ccc(cc2sc2cc3N(C)CCC(C)(C)c3cc12)=[N+](C)C |(21.28,-32.8,;20.52,-34.14,;21.3,-35.47,;22.84,-35.46,;23.6,-34.12,;20.54,-36.81,;19,-36.82,;21.32,-38.13,;22.86,-38.13,;23.34,-39.6,;22.09,-40.5,;20.85,-39.6,;22.09,-42.04,;23.43,-42.83,;24.76,-42.05,;26.1,-42.82,;26.11,-44.37,;24.77,-45.14,;23.43,-44.37,;22.08,-45.15,;20.74,-44.38,;19.42,-45.14,;18.08,-44.37,;16.76,-45.13,;16.75,-46.67,;15.45,-44.38,;15.45,-42.85,;16.77,-42.09,;15.99,-40.75,;17.53,-40.75,;18.09,-42.86,;19.41,-42.06,;20.75,-42.82,;27.44,-45.14,;27.44,-46.68,;28.77,-44.37,)| Show InChI InChI=1S/C30H36N3S3/c1-8-33(9-2)29(34)25-13-12-24(35-25)28-20-11-10-19(31(5)6)16-26(20)36-27-18-23-22(17-21(27)28)30(3,4)14-15-32(23)7/h10-13,16-18H,8-9,14-15H2,1-7H3/q+1	PDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	8.70E+3	n/a	n/a	n/a	n/a	n/a	n/a
The State University of New York Curated by ChEMBL					Assay Description Inhibition of MDR1 transfected in MDCK2 cells assessed as inhibition of [3H]vinblastine efflux incubated for 30 mins prior to [3H]vinblastine additio...				Bioorg Med Chem 20: 4290-302 (2012) Article DOI: 10.1016/j.bmc.2012.05.075 BindingDB Entry DOI: 10.7270/Q2862HM6
					More data for this Ligand-Target Pair
ATP-dependent translocase ABCB1 (Homo sapiens (Human))	BDBM50401171 (CHEMBL2205791) Show SMILES CCN(CC)C(=S)c1ccc(s1)-c1c2ccc(cc2sc2cc3N(C)CCC(C)(C)c3cc12)=[N+](C)C |(21.28,-32.8,;20.52,-34.14,;21.3,-35.47,;22.84,-35.46,;23.6,-34.12,;20.54,-36.81,;19,-36.82,;21.32,-38.13,;22.86,-38.13,;23.34,-39.6,;22.09,-40.5,;20.85,-39.6,;22.09,-42.04,;23.43,-42.83,;24.76,-42.05,;26.1,-42.82,;26.11,-44.37,;24.77,-45.14,;23.43,-44.37,;22.08,-45.15,;20.74,-44.38,;19.42,-45.14,;18.08,-44.37,;16.76,-45.13,;16.75,-46.67,;15.45,-44.38,;15.45,-42.85,;16.77,-42.09,;15.99,-40.75,;17.53,-40.75,;18.09,-42.86,;19.41,-42.06,;20.75,-42.82,;27.44,-45.14,;27.44,-46.68,;28.77,-44.37,)| Show InChI InChI=1S/C30H36N3S3/c1-8-33(9-2)29(34)25-13-12-24(35-25)28-20-11-10-19(31(5)6)16-26(20)36-27-18-23-22(17-21(27)28)30(3,4)14-15-32(23)7/h10-13,16-18H,8-9,14-15H2,1-7H3/q+1	PDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	8.80E+3	n/a	n/a	n/a	n/a	n/a	n/a
The State University of New York Curated by ChEMBL					Assay Description Inhibition of MDR1 transfected in MDCK2 cells assessed as increase in calcein AM uptake incubated for 30 mins prior to calcein AM influx measured aft...				Bioorg Med Chem 20: 4290-302 (2012) Article DOI: 10.1016/j.bmc.2012.05.075 BindingDB Entry DOI: 10.7270/Q2862HM6
					More data for this Ligand-Target Pair
ATP-dependent translocase ABCB1 (Homo sapiens (Human))	BDBM50401170 (CHEMBL2205793) Show SMILES CN1CCC(C)(C)c2cc3c(-c4ccc(s4)C(=S)N4CCCCC4)c4ccc(cc4sc3cc12)=[N+](C)C |(48.48,-46.48,;48.48,-44.94,;47.17,-44.18,;47.17,-42.66,;48.5,-41.9,;47.72,-40.56,;49.26,-40.56,;49.81,-42.67,;51.13,-41.87,;52.47,-42.63,;53.81,-41.85,;53.81,-40.31,;55.06,-39.41,;54.58,-37.94,;53.04,-37.94,;52.57,-39.41,;52.26,-36.62,;50.72,-36.63,;53.02,-35.28,;52.24,-33.95,;53,-32.61,;54.54,-32.6,;55.32,-33.93,;54.56,-35.26,;55.15,-42.63,;56.49,-41.86,;57.82,-42.63,;57.83,-44.18,;56.49,-44.95,;55.15,-44.18,;53.8,-44.96,;52.47,-44.19,;51.14,-44.95,;49.8,-44.18,;59.16,-44.95,;59.17,-46.49,;60.5,-44.18,)| Show InChI InChI=1S/C31H36N3S3/c1-31(2)13-16-33(5)24-19-28-22(18-23(24)31)29(21-10-9-20(32(3)4)17-27(21)37-28)25-11-12-26(36-25)30(35)34-14-7-6-8-15-34/h9-12,17-19H,6-8,13-16H2,1-5H3/q+1	PDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	8.90E+3	n/a	n/a	n/a	n/a	n/a	n/a
The State University of New York Curated by ChEMBL					Assay Description Inhibition of MDR1 transfected in MDCK2 cells assessed as inhibition of [3H]vinblastine efflux incubated for 30 mins prior to [3H]vinblastine additio...				Bioorg Med Chem 20: 4290-302 (2012) Article DOI: 10.1016/j.bmc.2012.05.075 BindingDB Entry DOI: 10.7270/Q2862HM6
					More data for this Ligand-Target Pair
ATP-dependent translocase ABCB1 (Homo sapiens (Human))	BDBM50249852 (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	PDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	9.00E+3	n/a	n/a	n/a	n/a	n/a	n/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 (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	PDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	9.00E+3	n/a	n/a	n/a	n/a	n/a	n/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))	BDBM50401170 (CHEMBL2205793) Show SMILES CN1CCC(C)(C)c2cc3c(-c4ccc(s4)C(=S)N4CCCCC4)c4ccc(cc4sc3cc12)=[N+](C)C |(48.48,-46.48,;48.48,-44.94,;47.17,-44.18,;47.17,-42.66,;48.5,-41.9,;47.72,-40.56,;49.26,-40.56,;49.81,-42.67,;51.13,-41.87,;52.47,-42.63,;53.81,-41.85,;53.81,-40.31,;55.06,-39.41,;54.58,-37.94,;53.04,-37.94,;52.57,-39.41,;52.26,-36.62,;50.72,-36.63,;53.02,-35.28,;52.24,-33.95,;53,-32.61,;54.54,-32.6,;55.32,-33.93,;54.56,-35.26,;55.15,-42.63,;56.49,-41.86,;57.82,-42.63,;57.83,-44.18,;56.49,-44.95,;55.15,-44.18,;53.8,-44.96,;52.47,-44.19,;51.14,-44.95,;49.8,-44.18,;59.16,-44.95,;59.17,-46.49,;60.5,-44.18,)| Show InChI InChI=1S/C31H36N3S3/c1-31(2)13-16-33(5)24-19-28-22(18-23(24)31)29(21-10-9-20(32(3)4)17-27(21)37-28)25-11-12-26(36-25)30(35)34-14-7-6-8-15-34/h9-12,17-19H,6-8,13-16H2,1-5H3/q+1	PDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	9.30E+3	n/a	n/a	n/a	n/a	n/a	n/a
The State University of New York Curated by ChEMBL					Assay Description Inhibition of MDR1 transfected in MDCK2 cells assessed as increase in calcein AM uptake incubated for 30 mins prior to calcein AM influx measured aft...				Bioorg Med Chem 20: 4290-302 (2012) Article DOI: 10.1016/j.bmc.2012.05.075 BindingDB Entry DOI: 10.7270/Q2862HM6
					More data for this Ligand-Target Pair
ATP-dependent translocase ABCB1 (Homo sapiens (Human))	BDBM50401169 (CHEMBL2205788) Show SMILES CCN(CC)C(=S)c1ccc(s1)-c1c2ccc(cc2sc2c3CCCN4CCCc(cc12)c34)=[N+](C)C |(19.98,-15.33,;19.22,-16.67,;20,-18,;21.54,-17.99,;22.3,-16.65,;19.24,-19.34,;17.7,-19.35,;20.02,-20.67,;21.56,-20.67,;22.04,-22.13,;20.79,-23.04,;19.55,-22.14,;20.79,-24.58,;22.14,-25.36,;23.47,-24.59,;24.8,-25.36,;24.81,-26.91,;23.47,-27.68,;22.13,-26.91,;20.78,-27.69,;19.45,-26.91,;18.12,-27.68,;18.12,-29.21,;16.78,-29.98,;15.45,-29.21,;15.46,-27.67,;14.14,-26.91,;14.15,-25.39,;15.47,-24.63,;16.79,-25.4,;18.11,-24.6,;19.45,-25.36,;16.78,-26.91,;26.14,-27.68,;26.15,-29.22,;27.48,-26.91,)| Show InChI InChI=1S/C30H34N3S3/c1-5-32(6-2)30(34)25-14-13-24(35-25)27-21-12-11-20(31(3)4)18-26(21)36-29-22-10-8-16-33-15-7-9-19(28(22)33)17-23(27)29/h11-14,17-18H,5-10,15-16H2,1-4H3/q+1	PDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	9.60E+3	n/a	n/a	n/a	n/a	n/a	n/a
The State University of New York Curated by ChEMBL					Assay Description Inhibition of MDR1 transfected in MDCK2 cells assessed as increase in calcein AM uptake incubated for 30 mins prior to calcein AM influx measured aft...				Bioorg Med Chem 20: 4290-302 (2012) Article DOI: 10.1016/j.bmc.2012.05.075 BindingDB Entry DOI: 10.7270/Q2862HM6
					More data for this Ligand-Target Pair
ATP-dependent translocase ABCB1 (Homo sapiens (Human))	BDBM50401168 (CHEMBL2205787) Show SMILES CCN(CC)C(=O)c1ccc(s1)-c1c2ccc(cc2sc2c3CCCN4CCCc(cc12)c34)=[N+](C)C |(4.6,-15.81,;3.84,-17.15,;4.62,-18.47,;6.16,-18.46,;6.92,-17.12,;3.86,-19.81,;2.32,-19.82,;4.64,-21.14,;6.18,-21.14,;6.65,-22.6,;5.41,-23.51,;4.16,-22.61,;5.4,-25.05,;6.75,-25.83,;8.08,-25.06,;9.42,-25.83,;9.42,-27.38,;8.08,-28.15,;6.75,-27.38,;5.4,-28.16,;4.06,-27.38,;2.73,-28.15,;2.73,-29.68,;1.4,-30.45,;.07,-29.68,;.08,-28.14,;-1.25,-27.38,;-1.24,-25.86,;.09,-25.1,;1.4,-25.87,;2.73,-25.07,;4.06,-25.83,;1.4,-27.38,;10.76,-28.15,;10.76,-29.69,;12.09,-27.38,)| Show InChI InChI=1S/C30H34N3OS2/c1-5-32(6-2)30(34)25-14-13-24(35-25)27-21-12-11-20(31(3)4)18-26(21)36-29-22-10-8-16-33-15-7-9-19(28(22)33)17-23(27)29/h11-14,17-18H,5-10,15-16H2,1-4H3/q+1	PDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
The State University of New York Curated by ChEMBL					Assay Description Inhibition of MDR1 transfected in MDCK2 cells assessed as increase in calcein AM uptake incubated for 30 mins prior to calcein AM influx measured aft...				Bioorg Med Chem 20: 4290-302 (2012) Article DOI: 10.1016/j.bmc.2012.05.075 BindingDB Entry DOI: 10.7270/Q2862HM6
					More data for this Ligand-Target Pair
ATP-dependent translocase ABCB1 (Homo sapiens (Human))	BDBM50246355 (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	PDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.10E+4	n/a	n/a	n/a	n/a	n/a	n/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 (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	PDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.10E+4	n/a	n/a	n/a	n/a	n/a	n/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 (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	PDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.20E+4	n/a	n/a	n/a	n/a	n/a	n/a
The State University of New York Curated by ChEMBL					Assay Description Inhibition of MDR1 transfected in MDCK2 cells assessed as increase in calcein AM uptake incubated for 30 mins prior to calcein AM influx measured aft...				Bioorg Med Chem 20: 4290-302 (2012) Article DOI: 10.1016/j.bmc.2012.05.075 BindingDB Entry DOI: 10.7270/Q2862HM6
					More data for this Ligand-Target Pair
ATP-dependent translocase ABCB1 (Homo sapiens (Human))	BDBM50249853 (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	PDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.30E+4	n/a	n/a	n/a	n/a	n/a	n/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))	BDBM50401167 (CHEMBL2205792) Show SMILES CN1CCC(C)(C)c2cc3c(-c4ccc(s4)C(=O)N4CCCCC4)c4ccc(cc4sc3cc12)=[N+](C)C |(32.51,-46.12,;32.52,-44.58,;31.2,-43.83,;31.21,-42.3,;32.53,-41.54,;31.75,-40.2,;33.29,-40.2,;33.84,-42.31,;35.17,-41.51,;36.5,-42.27,;37.84,-41.49,;37.85,-39.95,;39.09,-39.05,;38.62,-37.58,;37.08,-37.58,;36.61,-39.05,;36.3,-36.26,;34.76,-36.27,;37.06,-34.92,;36.28,-33.59,;37.04,-32.25,;38.58,-32.24,;39.36,-33.57,;38.6,-34.91,;39.19,-42.28,;40.52,-41.5,;41.86,-42.27,;41.86,-43.82,;40.52,-44.59,;39.19,-43.82,;37.84,-44.6,;36.5,-43.83,;35.17,-44.59,;33.84,-43.83,;43.2,-44.59,;43.2,-46.13,;44.53,-43.82,)| Show InChI InChI=1S/C31H36N3OS2/c1-31(2)13-16-33(5)24-19-28-22(18-23(24)31)29(21-10-9-20(32(3)4)17-27(21)37-28)25-11-12-26(36-25)30(35)34-14-7-6-8-15-34/h9-12,17-19H,6-8,13-16H2,1-5H3/q+1	PDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.30E+4	n/a	n/a	n/a	n/a	n/a	n/a
The State University of New York Curated by ChEMBL					Assay Description Inhibition of MDR1 transfected in MDCK2 cells assessed as increase in calcein AM uptake incubated for 30 mins prior to calcein AM influx measured aft...				Bioorg Med Chem 20: 4290-302 (2012) Article DOI: 10.1016/j.bmc.2012.05.075 BindingDB Entry DOI: 10.7270/Q2862HM6
					More data for this Ligand-Target Pair
ATP-dependent translocase ABCB1 (Homo sapiens (Human))	BDBM50401166 (CHEMBL2205785) Show SMILES CCN(CC)C(=S)c1ccc(s1)-c1c2ccc(cc2sc2cc(ccc12)=[N+](C)C)N(C)C |(20.1,-.59,;19.34,-1.92,;20.12,-3.25,;21.66,-3.24,;22.42,-1.9,;19.36,-4.59,;17.82,-4.6,;20.14,-5.92,;21.68,-5.91,;22.15,-7.38,;20.91,-8.28,;19.67,-7.38,;20.9,-9.82,;19.56,-10.6,;18.23,-9.84,;16.9,-10.61,;16.9,-12.15,;18.23,-12.92,;19.56,-12.16,;20.9,-12.93,;22.25,-12.15,;23.58,-12.92,;24.92,-12.15,;24.92,-10.6,;23.58,-9.83,;22.25,-10.61,;26.25,-12.92,;26.26,-14.46,;27.59,-12.15,;15.57,-12.92,;14.23,-12.15,;15.56,-14.46,)| Show InChI InChI=1S/C26H30N3S3/c1-7-29(8-2)26(30)22-14-13-21(31-22)25-19-11-9-17(27(3)4)15-23(19)32-24-16-18(28(5)6)10-12-20(24)25/h9-16H,7-8H2,1-6H3/q+1	PDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.40E+4	n/a	n/a	n/a	n/a	n/a	n/a
The State University of New York Curated by ChEMBL					Assay Description Inhibition of MDR1 transfected in MDCK2 cells assessed as increase in calcein AM uptake incubated for 30 mins prior to calcein AM influx measured aft...				Bioorg Med Chem 20: 4290-302 (2012) Article DOI: 10.1016/j.bmc.2012.05.075 BindingDB Entry DOI: 10.7270/Q2862HM6
					More data for this Ligand-Target Pair
ATP-dependent translocase ABCB1 (Homo sapiens (Human))	BDBM50249858 (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	PDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.40E+4	n/a	n/a	n/a	n/a	n/a	n/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 (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	PDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.40E+4	n/a	n/a	n/a	n/a	n/a	n/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 ((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	PDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase MCE KEGG PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	1.40E+4	n/a	n/a	n/a	n/a	n/a	n/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 (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	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.50E+4	n/a	n/a	n/a	n/a	n/a	n/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 (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	PDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.90E+4	n/a	n/a	n/a	n/a	n/a	n/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 (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	PDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.00E+4	n/a	n/a	n/a	n/a	n/a	n/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 (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	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.10E+4	n/a	n/a	n/a	n/a	n/a	n/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 (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	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.30E+4	n/a	n/a	n/a	n/a	n/a	n/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 (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	PDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.36E+4	n/a	n/a	n/a	n/a	n/a	n/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 (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	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.20E+4	n/a	n/a	n/a	n/a	n/a	n/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))	BDBM50401165 (CHEMBL2205789) Show SMILES C[N+](C)=c1ccc2c(-c3ccc(s3)C(=O)N3CCCCC3)c3cc4CCCN5CCCc(c45)c3sc2c1 |(41.32,-29.78,;41.32,-28.24,;42.65,-27.47,;39.98,-27.47,;39.98,-25.92,;38.64,-25.16,;37.31,-25.93,;35.96,-25.14,;35.96,-23.6,;37.21,-22.7,;36.74,-21.23,;35.19,-21.24,;34.72,-22.7,;34.41,-19.91,;32.87,-19.92,;35.17,-18.57,;34.39,-17.24,;35.15,-15.9,;36.69,-15.89,;37.47,-17.22,;36.71,-18.56,;34.62,-25.92,;33.28,-25.16,;31.96,-25.96,;30.65,-25.19,;29.32,-25.95,;29.32,-27.48,;30.63,-28.24,;30.63,-29.77,;31.96,-30.54,;33.29,-29.78,;33.29,-28.25,;31.96,-27.48,;34.62,-27.48,;35.96,-28.25,;37.3,-27.47,;38.64,-28.25,)| Show InChI InChI=1S/C31H34N3OS2/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	PDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5.60E+4	n/a	n/a	n/a	n/a	n/a	n/a
The State University of New York Curated by ChEMBL					Assay Description Inhibition of MDR1 transfected in MDCK2 cells assessed as increase in calcein AM uptake incubated for 30 mins prior to calcein AM influx measured aft...				Bioorg Med Chem 20: 4290-302 (2012) Article DOI: 10.1016/j.bmc.2012.05.075 BindingDB Entry DOI: 10.7270/Q2862HM6
					More data for this Ligand-Target Pair
ATP-dependent translocase ABCB1 (Homo sapiens (Human))	BDBM50401163 (CHEMBL2205786) Show SMILES CN(C)c1ccc2c(-c3ccc(s3)C(=O)N3CCCCC3)c3ccc(cc3sc2c1)=[N+](C)C |(30.3,-12.16,;31.63,-12.93,;31.63,-14.47,;32.97,-12.16,;32.97,-10.62,;34.3,-9.85,;35.63,-10.61,;36.97,-9.83,;36.98,-8.29,;38.22,-7.39,;37.75,-5.92,;36.21,-5.92,;35.73,-7.39,;35.43,-4.6,;33.89,-4.61,;36.19,-3.26,;35.41,-1.93,;36.17,-.59,;37.7,-.58,;38.48,-1.91,;37.72,-3.25,;38.32,-10.61,;39.65,-9.84,;40.98,-10.61,;40.99,-12.16,;39.65,-12.93,;38.31,-12.16,;36.97,-12.94,;35.63,-12.16,;34.3,-12.93,;42.32,-12.93,;42.32,-14.47,;43.65,-12.16,)| Show InChI InChI=1S/C27H30N3OS2/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	PDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
The State University of New York Curated by ChEMBL					Assay Description Inhibition of MDR1 transfected in MDCK2 cells assessed as increase in calcein AM uptake incubated for 30 mins prior to calcein AM influx measured aft...				Bioorg Med Chem 20: 4290-302 (2012) Article DOI: 10.1016/j.bmc.2012.05.075 BindingDB Entry DOI: 10.7270/Q2862HM6
					More data for this Ligand-Target Pair
ATP-dependent translocase ABCB1 (Homo sapiens (Human))	BDBM50401164 (CHEMBL493431) Show SMILES CCN(CC)C(=O)c1ccc(s1)-c1c2ccc(cc2sc2cc(ccc12)=[N+](C)C)N(C)C |(16.88,-24,;16.26,-25.41,;17.17,-26.65,;18.7,-26.49,;19.61,-27.73,;16.55,-28.06,;15.02,-28.23,;17.46,-29.3,;19,-29.29,;19.48,-30.75,;18.25,-31.66,;16.99,-30.76,;18.26,-33.2,;16.93,-33.99,;15.59,-33.23,;14.26,-34,;14.26,-35.54,;15.59,-36.31,;16.93,-35.54,;18.27,-36.31,;19.62,-35.54,;20.97,-36.31,;22.32,-35.53,;22.31,-33.96,;20.95,-33.19,;19.61,-33.98,;23.66,-36.29,;23.67,-37.83,;24.98,-35.51,;12.93,-36.31,;11.59,-35.54,;12.93,-37.85,)| Show InChI InChI=1S/C26H30N3OS2/c1-7-29(8-2)26(30)22-14-13-21(31-22)25-19-11-9-17(27(3)4)15-23(19)32-24-16-18(28(5)6)10-12-20(24)25/h9-16H,7-8H2,1-6H3/q+1	PDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
The State University of New York Curated by ChEMBL					Assay Description Inhibition of MDR1 transfected in MDCK2 cells assessed as increase in calcein AM uptake incubated for 30 mins prior to calcein AM influx measured aft...				Bioorg Med Chem 20: 4290-302 (2012) Article DOI: 10.1016/j.bmc.2012.05.075 BindingDB Entry DOI: 10.7270/Q2862HM6
					More data for this Ligand-Target Pair
ATP-dependent translocase ABCB1 (Homo sapiens (Human))	BDBM50485629 (CHEMBL2087763) Show SMILES F[P-](F)(F)(F)(F)F.[#6]C([#6])([#6])c1cc(cc([se;v3+]1)C([#6])([#6])[#6])-c1ccc(s1)-[#6](-[#8])=O Show InChI InChI=1S/C18H22O2SSe/c1-17(2,3)14-9-11(10-15(22-14)18(4,5)6)12-7-8-13(21-12)16(19)20/h7-10H,1-6H3/p+1	PDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.11E+5	n/a	n/a	n/a	n/a	n/a	n/a
The State University of New York Curated by ChEMBL					Assay Description Inhibition of VER-stimulated human His10-tagged P-gp ATPase activity expressed in BHK cells after 15 mins				J Med Chem 55: 4683-99 (2012) Article DOI: 10.1021/jm3004398 BindingDB Entry DOI: 10.7270/Q2057JSX
					More data for this Ligand-Target Pair
ATP-dependent translocase ABCB1 (Mus musculus (Mouse))	BDBM50249817 (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	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	>1.20E+5	n/a	n/a	n/a	n/a	n/a	n/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))	BDBM50485628 (CHEMBL2087764) Show SMILES CC(C)(C)C1=CC(=CC(=[Te+]1)C(C)(C)C)c1ccc(s1)C(O)=O |c:6,8,t:4,(33.03,-41.37,;34.36,-42.14,;34.36,-43.68,;33.02,-42.9,;35.7,-41.37,;35.7,-39.83,;37.03,-39.06,;38.36,-39.82,;38.37,-41.37,;37.03,-42.15,;39.7,-42.14,;39.7,-43.68,;41.03,-41.37,;41.03,-42.91,;37.01,-37.52,;38.25,-36.61,;37.77,-35.15,;36.23,-35.15,;35.76,-36.62,;35.32,-33.9,;35.94,-32.5,;33.79,-34.07,)| Show InChI InChI=1S/C18H22O2STe/c1-17(2,3)14-9-11(10-15(22-14)18(4,5)6)12-7-8-13(21-12)16(19)20/h7-10H,1-6H3/p+1	PDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	UniChem	Article PubMed	n/a	n/a	1.62E+5	n/a	n/a	n/a	n/a	n/a	n/a
The State University of New York Curated by ChEMBL					Assay Description Inhibition of VER-stimulated human His10-tagged P-gp ATPase activity expressed in BHK cells after 15 mins				J Med Chem 55: 4683-99 (2012) Article DOI: 10.1021/jm3004398 BindingDB Entry DOI: 10.7270/Q2057JSX
					More data for this Ligand-Target Pair