Found 9 hits of Enzyme Inhibition Constant Data 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)) | BDBM50185983
(3,9-dibenzyl-1,7-dihydroxymethyl-6,12-diphenyl-3,9...)Show SMILES OC[C@@]12C3C4C1N(Cc1ccccc1)C1C(C(N3Cc3ccccc3)[C@@]1(CO)[C@H]4c1ccccc1)[C@H]2c1ccccc1 |wU:2.1,35.43,wD:25.30,28.34,TLB:1:2:6:28.4.25,36:35:6:28.4.25,26:25:6:2.35.15,29:28:6:2.35.15,THB:36:35:6.5.14:3.17.16,3:2:6:28.4.25,3:4:6:2.35.15,16:15:6:28.4.25,16:25:6:2.35.15,(14.95,-3.07,;15.24,-1.55,;14.08,-.55,;15.1,.43,;13.57,.49,;12.55,-.48,;11.84,.89,;10.3,.96,;9.48,-.34,;7.94,-.27,;7.11,-1.57,;7.82,-2.94,;9.37,-3,;10.19,-1.7,;12.67,2.19,;14.2,2.11,;15.33,3.15,;15.93,1.72,;17.47,1.58,;18.35,2.84,;19.88,2.7,;20.77,3.96,;20.12,5.36,;18.57,5.49,;17.7,4.23,;13.69,3.17,;13.82,4.7,;15.21,5.35,;12.86,1.86,;11.47,2.54,;11.37,4.09,;9.98,4.77,;8.69,3.91,;8.8,2.36,;10.19,1.68,;14.91,.74,;16.29,.07,;16.28,-1.47,;17.6,-2.24,;18.93,-1.48,;18.94,.06,;17.61,.83,)| Show InChI InChI=1S/C38H38N2O2/c41-23-37-31(27-17-9-3-10-18-27)29-33-38(24-42)32(28-19-11-4-12-20-28)30(34(37)39(33)21-25-13-5-1-6-14-25)36(37)40(35(29)38)22-26-15-7-2-8-16-26/h1-20,29-36,41-42H,21-24H2/t29?,30?,31-,32+,33?,34?,35?,36?,37-,38- | PDB
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B.MOAD
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GoogleScholar
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| CHEMBL
PC cid
PC sid
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Similars
| Article
PubMed
| n/a | n/a | <1.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Martin-Luther-University Halle-Wittenberg
Curated by ChEMBL
| Assay Description
Inhibition of P-glycoprotein |
J Med Chem 49: 2838-40 (2006)
Article DOI: 10.1021/jm058046w
BindingDB Entry DOI: 10.7270/Q2TT4QJQ |
More data for this
Ligand-Target Pair | |
ATP-dependent translocase ABCB1
(Homo sapiens (Human)) | BDBM50185984
(1,7-dihydroxymethyl-6,12-diphenyl-3,9-diphenoxycar...)Show SMILES OC[C@@]12C3C4C1N(C1C(C(N3C(=O)Oc3ccccc3)[C@@]1(CO)[C@H]4c1ccccc1)[C@H]2c1ccccc1)C(=O)Oc1ccccc1 |wU:30.37,2.1,wD:20.24,23.28,TLB:1:2:6:23.4.20,31:30:6:23.4.20,21:20:6:2.30.8,24:23:6:2.30.8,THB:31:30:6.5.7:3.10.9,3:2:6:23.4.20,3:4:6:2.30.8,9:8:6:23.4.20,9:20:6:2.30.8,37:6:2.30.8:23.4.20,(-1.09,-26.14,;-.8,-24.63,;-1.96,-23.62,;-.94,-22.65,;-2.47,-22.58,;-3.49,-23.56,;-4.19,-22.19,;-3.37,-20.89,;-1.83,-20.97,;-.7,-19.93,;-.1,-21.36,;1.22,-20.58,;1.21,-19.04,;2.56,-21.34,;3.89,-20.56,;5.23,-21.32,;6.55,-20.54,;6.54,-19,;5.19,-18.24,;3.87,-19.03,;-2.35,-19.91,;-2.22,-18.38,;-.82,-17.73,;-3.17,-21.22,;-4.56,-20.53,;-4.66,-18.99,;-6.05,-18.31,;-7.34,-19.17,;-7.23,-20.72,;-5.84,-21.4,;-1.12,-22.34,;.25,-23.01,;.24,-24.54,;1.56,-25.32,;2.9,-24.56,;2.9,-23.02,;1.58,-22.25,;-5.54,-22.95,;-6.86,-22.16,;-5.56,-24.49,;-6.9,-25.24,;-8.22,-24.45,;-9.56,-25.2,;-9.58,-26.74,;-8.25,-27.53,;-6.91,-26.77,)| Show InChI InChI=1S/C38H34N2O6/c41-21-37-29(23-13-5-1-6-14-23)27-31-38(22-42)30(24-15-7-2-8-16-24)28(33(37)39(31)35(43)45-25-17-9-3-10-18-25)34(37)40(32(27)38)36(44)46-26-19-11-4-12-20-26/h1-20,27-34,41-42H,21-22H2/t27?,28?,29-,30+,31?,32?,33?,34?,37-,38- | PDB
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| n/a | n/a | <1.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Martin-Luther-University Halle-Wittenberg
Curated by ChEMBL
| Assay Description
Cytotoxicity against mouse MDR1 transfected L5178YvMDR cell line |
J Med Chem 49: 2838-40 (2006)
Article DOI: 10.1021/jm058046w
BindingDB Entry DOI: 10.7270/Q2TT4QJQ |
More data for this
Ligand-Target Pair | |
ATP-dependent translocase ABCB1
(Homo sapiens (Human)) | BDBM50185981
(3,9-di(tert.)butoxycarbonyl-1,7-dihydroxymethyl-6,...)Show SMILES CC(C)(C)OC(=O)N1C2C3C4N(C5C(C1[C@@]5(CO)[C@@H]3c1ccccc1)[C@H](c1ccccc1)[C@]24CO)C(=O)OC(C)(C)C |wU:15.17,18.21,wD:32.39,25.29,TLB:16:15:11:25.13.32,19:18:11:25.13.32,33:32:11:15.18.9,26:25:11:15.18.9,35:11:15.18.9:25.13.32,THB:19:18:11.12.10:14.7.8,14:15:11:25.13.32,14:13:11:15.18.9,8:9:11:25.13.32,8:32:11:15.18.9,(22.71,-9.11,;21.38,-9.89,;20.6,-8.56,;22.17,-11.21,;20.06,-10.67,;18.71,-9.91,;18.7,-8.37,;17.39,-10.69,;16.79,-9.26,;15.66,-10.3,;14.12,-10.22,;13.3,-11.52,;14.01,-12.89,;15.03,-11.91,;16.56,-11.98,;15.54,-12.95,;16.7,-13.96,;16.4,-15.47,;16.37,-11.66,;17.75,-12.34,;17.79,-13.87,;19.14,-14.6,;20.44,-13.79,;20.39,-12.25,;19.04,-11.53,;14.32,-10.54,;12.93,-9.86,;12.83,-8.32,;11.44,-7.63,;10.15,-8.5,;10.26,-10.05,;11.65,-10.72,;15.14,-9.24,;15.27,-7.71,;16.67,-7.05,;11.96,-12.27,;10.63,-11.49,;11.94,-13.81,;10.6,-14.57,;9.26,-15.33,;9.84,-13.23,;11.35,-15.91,)| Show InChI InChI=1S/C34H42N2O6/c1-31(2,3)41-29(39)35-25-21-23(19-13-9-7-10-14-19)33(17-37)26(35)22-24(20-15-11-8-12-16-20)34(25,18-38)27(21)36(28(22)33)30(40)42-32(4,5)6/h7-16,21-28,37-38H,17-18H2,1-6H3/t21?,22?,23-,24+,25?,26?,27?,28?,33-,34- | PDB
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| n/a | n/a | 3.20E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Martin-Luther-University Halle-Wittenberg
Curated by ChEMBL
| Assay Description
Cytotoxicity against mouse MDR1 transfected L5178YvMDR cell line |
J Med Chem 49: 2838-40 (2006)
Article DOI: 10.1021/jm058046w
BindingDB Entry DOI: 10.7270/Q2TT4QJQ |
More data for this
Ligand-Target Pair | |
ATP-dependent translocase ABCB1
(Homo sapiens (Human)) | BDBM50185985
(1,7-dihydroxymethyl-3,9-dimethoxycarbonyl-6,12-dip...)Show SMILES COC(=O)N1C2C3C4N(C5C(C1[C@@]5(CO)[C@@H]3c1ccccc1)[C@H](c1ccccc1)[C@]24CO)C(=O)OC |wU:12.14,15.18,wD:29.36,22.26,TLB:13:12:8:22.10.29,16:15:8:22.10.29,30:29:8:12.15.6,23:22:8:12.15.6,32:8:12.15.6:22.10.29,THB:16:15:8.9.7:11.4.5,11:12:8:22.10.29,11:10:8:12.15.6,5:6:8:22.10.29,5:29:8:12.15.6,(2.78,-9.19,;1.46,-9.98,;.12,-9.22,;.1,-7.68,;-1.21,-10,;-1.81,-8.57,;-2.94,-9.6,;-4.47,-9.52,;-5.3,-10.83,;-4.59,-12.19,;-3.57,-11.22,;-2.04,-11.29,;-3.06,-12.26,;-1.9,-13.27,;-2.19,-14.78,;-2.23,-10.97,;-.85,-11.64,;-.79,-13.18,;.57,-13.89,;1.86,-13.06,;1.79,-11.52,;.43,-10.82,;-4.28,-9.85,;-5.67,-9.17,;-5.77,-7.62,;-7.16,-6.94,;-8.45,-7.81,;-8.33,-9.36,;-6.95,-10.03,;-3.46,-8.55,;-3.32,-7.02,;-1.93,-6.36,;-6.64,-11.58,;-7.97,-10.8,;-6.66,-13.12,;-8,-13.88,)| Show InChI InChI=1S/C28H30N2O6/c1-35-25(33)29-21-17-19(15-9-5-3-6-10-15)27(13-31)22(29)18-20(16-11-7-4-8-12-16)28(21,14-32)23(17)30(24(18)27)26(34)36-2/h3-12,17-24,31-32H,13-14H2,1-2H3/t17?,18?,19-,20+,21?,22?,23?,24?,27-,28- | PDB
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| Article
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| n/a | n/a | 3.80E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Martin-Luther-University Halle-Wittenberg
Curated by ChEMBL
| Assay Description
Inhibition of P-glycoprotein |
J Med Chem 49: 2838-40 (2006)
Article DOI: 10.1021/jm058046w
BindingDB Entry DOI: 10.7270/Q2TT4QJQ |
More data for this
Ligand-Target Pair | |
ATP-dependent translocase ABCB1
(Homo sapiens (Human)) | BDBM50185981
(3,9-di(tert.)butoxycarbonyl-1,7-dihydroxymethyl-6,...)Show SMILES CC(C)(C)OC(=O)N1C2C3C4N(C5C(C1[C@@]5(CO)[C@@H]3c1ccccc1)[C@H](c1ccccc1)[C@]24CO)C(=O)OC(C)(C)C |wU:15.17,18.21,wD:32.39,25.29,TLB:16:15:11:25.13.32,19:18:11:25.13.32,33:32:11:15.18.9,26:25:11:15.18.9,35:11:15.18.9:25.13.32,THB:19:18:11.12.10:14.7.8,14:15:11:25.13.32,14:13:11:15.18.9,8:9:11:25.13.32,8:32:11:15.18.9,(22.71,-9.11,;21.38,-9.89,;20.6,-8.56,;22.17,-11.21,;20.06,-10.67,;18.71,-9.91,;18.7,-8.37,;17.39,-10.69,;16.79,-9.26,;15.66,-10.3,;14.12,-10.22,;13.3,-11.52,;14.01,-12.89,;15.03,-11.91,;16.56,-11.98,;15.54,-12.95,;16.7,-13.96,;16.4,-15.47,;16.37,-11.66,;17.75,-12.34,;17.79,-13.87,;19.14,-14.6,;20.44,-13.79,;20.39,-12.25,;19.04,-11.53,;14.32,-10.54,;12.93,-9.86,;12.83,-8.32,;11.44,-7.63,;10.15,-8.5,;10.26,-10.05,;11.65,-10.72,;15.14,-9.24,;15.27,-7.71,;16.67,-7.05,;11.96,-12.27,;10.63,-11.49,;11.94,-13.81,;10.6,-14.57,;9.26,-15.33,;9.84,-13.23,;11.35,-15.91,)| Show InChI InChI=1S/C34H42N2O6/c1-31(2,3)41-29(39)35-25-21-23(19-13-9-7-10-14-19)33(17-37)26(35)22-24(20-15-11-8-12-16-20)34(25,18-38)27(21)36(28(22)33)30(40)42-32(4,5)6/h7-16,21-28,37-38H,17-18H2,1-6H3/t21?,22?,23-,24+,25?,26?,27?,28?,33-,34- | PDB
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| CHEMBL
PC cid
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| Article
PubMed
| n/a | n/a | 6.10E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Martin-Luther-University Halle-Wittenberg
Curated by ChEMBL
| Assay Description
Inhibition of P-glycoprotein |
J Med Chem 49: 2838-40 (2006)
Article DOI: 10.1021/jm058046w
BindingDB Entry DOI: 10.7270/Q2TT4QJQ |
More data for this
Ligand-Target Pair | |
ATP-dependent translocase ABCB1
(Homo sapiens (Human)) | BDBM50185982
(1,7-dihydroxymethyl-3,9-dimethyl-6,12-diphenyl-3,9...)Show SMILES CN1C2C3C4N(C)C5C(C1[C@@]5(CO)[C@H]3c1ccccc1)[C@@H](c1ccccc1)[C@]24CO |wU:27.34,20.24,wD:13.16,10.12,TLB:28:27:5:13.3.10,21:20:5:13.3.10,11:10:5:27.20.8,14:13:5:27.20.8,THB:21:20:5.4.7:2.1.9,2:27:5:13.3.10,2:3:5:27.20.8,9:8:5:13.3.10,9:10:5:27.20.8,(-.14,3.33,;-1.68,3.47,;-2.51,2.18,;-4.04,2.24,;-5.06,1.27,;-5.77,2.64,;-7.3,2.7,;-4.94,3.94,;-3.4,3.86,;-2.28,4.9,;-3.92,4.91,;-3.79,6.45,;-2.4,7.1,;-4.75,3.61,;-6.14,4.29,;-6.24,5.84,;-7.63,6.52,;-8.91,5.66,;-8.8,4.11,;-7.41,3.43,;-2.7,2.49,;-1.32,1.82,;-1.33,.28,;-.01,-.49,;1.32,.27,;1.33,1.81,;0,2.58,;-3.53,1.2,;-2.37,.2,;-2.66,-1.32,)| Show InChI InChI=1S/C26H30N2O2/c1-27-21-17-19(15-9-5-3-6-10-15)25(13-29)22(27)18-20(16-11-7-4-8-12-16)26(21,14-30)23(17)28(2)24(18)25/h3-12,17-24,29-30H,13-14H2,1-2H3/t17?,18?,19-,20+,21?,22?,23?,24?,25-,26- | PDB
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| n/a | n/a | 7.50E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Martin-Luther-University Halle-Wittenberg
Curated by ChEMBL
| Assay Description
Cytotoxicity against mouse MDR1 transfected L5178YvMDR cell line |
J Med Chem 49: 2838-40 (2006)
Article DOI: 10.1021/jm058046w
BindingDB Entry DOI: 10.7270/Q2TT4QJQ |
More data for this
Ligand-Target Pair | |
ATP-dependent translocase ABCB1
(Homo sapiens (Human)) | BDBM50185983
(3,9-dibenzyl-1,7-dihydroxymethyl-6,12-diphenyl-3,9...)Show SMILES OC[C@@]12C3C4C1N(Cc1ccccc1)C1C(C(N3Cc3ccccc3)[C@@]1(CO)[C@H]4c1ccccc1)[C@H]2c1ccccc1 |wU:2.1,35.43,wD:25.30,28.34,TLB:1:2:6:28.4.25,36:35:6:28.4.25,26:25:6:2.35.15,29:28:6:2.35.15,THB:36:35:6.5.14:3.17.16,3:2:6:28.4.25,3:4:6:2.35.15,16:15:6:28.4.25,16:25:6:2.35.15,(14.95,-3.07,;15.24,-1.55,;14.08,-.55,;15.1,.43,;13.57,.49,;12.55,-.48,;11.84,.89,;10.3,.96,;9.48,-.34,;7.94,-.27,;7.11,-1.57,;7.82,-2.94,;9.37,-3,;10.19,-1.7,;12.67,2.19,;14.2,2.11,;15.33,3.15,;15.93,1.72,;17.47,1.58,;18.35,2.84,;19.88,2.7,;20.77,3.96,;20.12,5.36,;18.57,5.49,;17.7,4.23,;13.69,3.17,;13.82,4.7,;15.21,5.35,;12.86,1.86,;11.47,2.54,;11.37,4.09,;9.98,4.77,;8.69,3.91,;8.8,2.36,;10.19,1.68,;14.91,.74,;16.29,.07,;16.28,-1.47,;17.6,-2.24,;18.93,-1.48,;18.94,.06,;17.61,.83,)| Show InChI InChI=1S/C38H38N2O2/c41-23-37-31(27-17-9-3-10-18-27)29-33-38(24-42)32(28-19-11-4-12-20-28)30(34(37)39(33)21-25-13-5-1-6-14-25)36(37)40(35(29)38)22-26-15-7-2-8-16-26/h1-20,29-36,41-42H,21-24H2/t29?,30?,31-,32+,33?,34?,35?,36?,37-,38- | PDB
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PC cid
PC sid
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| Article
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| n/a | n/a | 1.33E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Martin-Luther-University Halle-Wittenberg
Curated by ChEMBL
| Assay Description
Cytotoxicity against mouse MDR1 transfected L5178YvMDR cell line |
J Med Chem 49: 2838-40 (2006)
Article DOI: 10.1021/jm058046w
BindingDB Entry DOI: 10.7270/Q2TT4QJQ |
More data for this
Ligand-Target Pair | |
ATP-dependent translocase ABCB1
(Homo sapiens (Human)) | BDBM50185982
(1,7-dihydroxymethyl-3,9-dimethyl-6,12-diphenyl-3,9...)Show SMILES CN1C2C3C4N(C)C5C(C1[C@@]5(CO)[C@H]3c1ccccc1)[C@@H](c1ccccc1)[C@]24CO |wU:27.34,20.24,wD:13.16,10.12,TLB:28:27:5:13.3.10,21:20:5:13.3.10,11:10:5:27.20.8,14:13:5:27.20.8,THB:21:20:5.4.7:2.1.9,2:27:5:13.3.10,2:3:5:27.20.8,9:8:5:13.3.10,9:10:5:27.20.8,(-.14,3.33,;-1.68,3.47,;-2.51,2.18,;-4.04,2.24,;-5.06,1.27,;-5.77,2.64,;-7.3,2.7,;-4.94,3.94,;-3.4,3.86,;-2.28,4.9,;-3.92,4.91,;-3.79,6.45,;-2.4,7.1,;-4.75,3.61,;-6.14,4.29,;-6.24,5.84,;-7.63,6.52,;-8.91,5.66,;-8.8,4.11,;-7.41,3.43,;-2.7,2.49,;-1.32,1.82,;-1.33,.28,;-.01,-.49,;1.32,.27,;1.33,1.81,;0,2.58,;-3.53,1.2,;-2.37,.2,;-2.66,-1.32,)| Show InChI InChI=1S/C26H30N2O2/c1-27-21-17-19(15-9-5-3-6-10-15)25(13-29)22(27)18-20(16-11-7-4-8-12-16)26(21,14-30)23(17)28(2)24(18)25/h3-12,17-24,29-30H,13-14H2,1-2H3/t17?,18?,19-,20+,21?,22?,23?,24?,25-,26- | PDB
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| CHEMBL
PC cid
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| Article
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| n/a | n/a | 1.76E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Martin-Luther-University Halle-Wittenberg
Curated by ChEMBL
| Assay Description
Inhibition of P-glycoprotein |
J Med Chem 49: 2838-40 (2006)
Article DOI: 10.1021/jm058046w
BindingDB Entry DOI: 10.7270/Q2TT4QJQ |
More data for this
Ligand-Target Pair | |
ATP-dependent translocase ABCB1
(Homo sapiens (Human)) | BDBM50185984
(1,7-dihydroxymethyl-6,12-diphenyl-3,9-diphenoxycar...)Show SMILES OC[C@@]12C3C4C1N(C1C(C(N3C(=O)Oc3ccccc3)[C@@]1(CO)[C@H]4c1ccccc1)[C@H]2c1ccccc1)C(=O)Oc1ccccc1 |wU:30.37,2.1,wD:20.24,23.28,TLB:1:2:6:23.4.20,31:30:6:23.4.20,21:20:6:2.30.8,24:23:6:2.30.8,THB:31:30:6.5.7:3.10.9,3:2:6:23.4.20,3:4:6:2.30.8,9:8:6:23.4.20,9:20:6:2.30.8,37:6:2.30.8:23.4.20,(-1.09,-26.14,;-.8,-24.63,;-1.96,-23.62,;-.94,-22.65,;-2.47,-22.58,;-3.49,-23.56,;-4.19,-22.19,;-3.37,-20.89,;-1.83,-20.97,;-.7,-19.93,;-.1,-21.36,;1.22,-20.58,;1.21,-19.04,;2.56,-21.34,;3.89,-20.56,;5.23,-21.32,;6.55,-20.54,;6.54,-19,;5.19,-18.24,;3.87,-19.03,;-2.35,-19.91,;-2.22,-18.38,;-.82,-17.73,;-3.17,-21.22,;-4.56,-20.53,;-4.66,-18.99,;-6.05,-18.31,;-7.34,-19.17,;-7.23,-20.72,;-5.84,-21.4,;-1.12,-22.34,;.25,-23.01,;.24,-24.54,;1.56,-25.32,;2.9,-24.56,;2.9,-23.02,;1.58,-22.25,;-5.54,-22.95,;-6.86,-22.16,;-5.56,-24.49,;-6.9,-25.24,;-8.22,-24.45,;-9.56,-25.2,;-9.58,-26.74,;-8.25,-27.53,;-6.91,-26.77,)| Show InChI InChI=1S/C38H34N2O6/c41-21-37-29(23-13-5-1-6-14-23)27-31-38(22-42)30(24-15-7-2-8-16-24)28(33(37)39(31)35(43)45-25-17-9-3-10-18-25)34(37)40(32(27)38)36(44)46-26-19-11-4-12-20-26/h1-20,27-34,41-42H,21-22H2/t27?,28?,29-,30+,31?,32?,33?,34?,37-,38- | PDB
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antibodypedia
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| CHEMBL
PC cid
PC sid
UniChem
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| Article
PubMed
| n/a | n/a | 2.10E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Martin-Luther-University Halle-Wittenberg
Curated by ChEMBL
| Assay Description
Cytotoxicity against mouse MDR1 transfected L5178YvMDR cell line |
J Med Chem 49: 2838-40 (2006)
Article DOI: 10.1021/jm058046w
BindingDB Entry DOI: 10.7270/Q2TT4QJQ |
More data for this
Ligand-Target Pair | |
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