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Compile Data Set for Download or QSAR

Found 6039 hits Enz. Inhib. hit(s) with Target = 'Tau' AND taxid = 9606   
Target
(Institution)
LigandTarget
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50351401
PNG
(CHEMBL1819091)
Show SMILES CC[C@@]1(N)CCCN(C1)c1cc2n(C)c(=O)n(C)c(=O)c2n1Cc1cc(F)ccc1C#N
Show InChI InChI=1S/C23H27FN6O2/c1-4-23(26)8-5-9-29(14-23)19-11-18-20(21(31)28(3)22(32)27(18)2)30(19)13-16-10-17(24)7-6-15(16)12-25/h6-7,10-11H,4-5,8-9,13-14,26H2,1-3H3/t23-/m1/s1
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0.0220n/an/an/an/an/an/an/an/a



Dainippon Sumitomo Pharma Co. Ltd

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 in human liver microsomes pre-incubated for 15 mins by LC/MS/MS analysis


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


(Homo sapiens (human))
BDBM50351399
PNG
(CHEMBL1819089)
Show SMILES Cn1c2cc(N3CCC[C@@H](N)C3)n(Cc3cc(F)ccc3C#N)c2c(=O)n(C)c1=O
Show InChI InChI=1S/C21H23FN6O2/c1-25-17-9-18(27-7-3-4-16(24)12-27)28(19(17)20(29)26(2)21(25)30)11-14-8-15(22)6-5-13(14)10-23/h5-6,8-9,16H,3-4,7,11-12,24H2,1-2H3/t16-/m1/s1
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0.0260n/an/an/an/an/an/an/an/a



Dainippon Sumitomo Pharma Co. Ltd

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 in human liver microsomes pre-incubated for 15 mins by LC/MS/MS analysis


Citation and Details
More data for this
Ligand-Target Pair
Tau


(Homo sapiens (Human))
BDBM50384537
PNG
(CHEMBL2036430)
Show SMILES CN(C)c1ccc(cc1)\N=N\c1nc2ccc(I)cc2s1
Show InChI InChI=1S/C15H13IN4S/c1-20(2)12-6-4-11(5-7-12)18-19-15-17-13-8-3-10(16)9-14(13)21-15/h3-9H,1-2H3/b19-18+
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0.480n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of Thioflavin S from recombinant human tau expressed in Escherichia coli after 30 mins by fluorescence assay


Citation and Details
More data for this
Ligand-Target Pair
Tau


(Homo sapiens (Human))
BDBM47032
PNG
(2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl...)
Show SMILES Cc1c(OCC(F)(F)F)ccnc1CS(=O)c1nc2ccccc2[nH]1
Show InChI InChI=1S/C16H14F3N3O2S/c1-10-13(20-7-6-14(10)24-9-16(17,18)19)8-25(23)15-21-11-4-2-3-5-12(11)22-15/h2-7H,8-9H2,1H3,(H,21,22)
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2.5n/an/an/an/an/an/an/an/a


TBA

Assay Description
Binding affinity to heparin induced human Tau 441 at 50 pM to 500 nM after 30 mins


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


(Homo sapiens (human))
BDBM8610
PNG
(1-[4-(4-{[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1H-imi...)
Show SMILES CC(=O)N1CCN(CC1)c1ccc(OC[C@H]2CO[C@@](Cn3ccnc3)(O2)c2ccc(Cl)cc2Cl)cc1
Show InChI InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3/t23-,26-/m0/s1
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7n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 activity in human liver microsomes using midazolam as a substrate by LC/MS analysis


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


(Homo sapiens (human))
BDBM8610
PNG
(1-[4-(4-{[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1H-imi...)
Show SMILES CC(=O)N1CCN(CC1)c1ccc(OC[C@H]2CO[C@@](Cn3ccnc3)(O2)c2ccc(Cl)cc2Cl)cc1
Show InChI InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3/t23-,26-/m0/s1
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11n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 activity in human liver microsomes using nifedipine as a substrate by LC/MS analysis


Citation and Details
More data for this
Ligand-Target Pair
Tau


(Homo sapiens (Human))
BDBM50384538
PNG
(CHEMBL2036419 | CHEMBL2036420)
Show SMILES CN(C)c1ccc(cc1)\N=N\c1nc2ccc(OCCOCCOCCF)cc2s1
Show InChI InChI=1S/C21H25FN4O3S/c1-26(2)17-5-3-16(4-6-17)24-25-21-23-19-8-7-18(15-20(19)30-21)29-14-13-28-12-11-27-10-9-22/h3-8,15H,9-14H2,1-2H3/b25-24+
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13n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of Thioflavin S from recombinant human tau expressed in Escherichia coli after 30 mins by fluorescence assay


Citation and Details
More data for this
Ligand-Target Pair
Tau


(Homo sapiens (Human))
BDBM50390102
PNG
(CHEMBL2069433)
Show SMILES CN(C)c1ccc(\C=C2/Nc3ccc(I)cc3C2=O)cc1
Show InChI InChI=1S/C17H15IN2O/c1-20(2)13-6-3-11(4-7-13)9-16-17(21)14-10-12(18)5-8-15(14)19-16/h3-10,19H,1-2H3/b16-9-
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17n/an/an/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Binding affinity to human Tau aggregates after 30 mins by Thioflavin-S-based fluorescence assay


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


(Homo sapiens (human))
BDBM50267297
PNG
(CHEMBL507731 | Methyl (S)-1-((2S,4S,5S)-5-((S)-2-(...)
Show SMILES COC(=O)N[C@H](C(=O)N[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N1CCN(Cc2ccccc2)C1=O)C(C)(C)C)Cc1ccc(cc1)-c1ccccn1)C(C)(C)C
Show InChI InChI=1S/C47H60N6O6/c1-46(2,3)40(51-44(57)59-7)42(55)49-36(28-33-21-23-35(24-22-33)37-20-14-15-25-48-37)30-39(54)38(29-32-16-10-8-11-17-32)50-43(56)41(47(4,5)6)53-27-26-52(45(53)58)31-34-18-12-9-13-19-34/h8-25,36,38-41,54H,26-31H2,1-7H3,(H,49,55)(H,50,56)(H,51,57)/t36-,38-,39-,40+,41+/m0/s1
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18n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin) assessed as midazolam 1'- hydroxylation


Citation and Details
More data for this
Ligand-Target Pair
Tau


(Homo sapiens (Human))
BDBM50104109
PNG
(CHEMBL3593922)
Show SMILES [O-][N+](=O)c1ccc(\C=C\C=C2/C(=O)Nc3ccccc23)cc1
Show InChI InChI=1S/C17H12N2O3/c20-17-15(14-5-1-2-7-16(14)18-17)6-3-4-12-8-10-13(11-9-12)19(21)22/h1-11H,(H,18,20)/b4-3+,15-6-
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27n/an/an/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of Thio-T from human recombinant tau (243 to 375) expressed in Escherichia coli BL21(DE3)RIL after 1.5 hrs by fluorescence assay


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


(Homo sapiens (human))
BDBM50044424
PNG
(4-(((2S,4S)-2-((1H-imidazol-1-yl)methyl)-2-(4-chlo...)
Show SMILES Nc1ccc(SC[C@@H]2CO[C@](CCc3ccc(Cl)cc3)(Cn3ccnc3)O2)cc1
Show InChI InChI=1S/C22H24ClN3O2S/c23-18-3-1-17(2-4-18)9-10-22(15-26-12-11-25-16-26)27-13-20(28-22)14-29-21-7-5-19(24)6-8-21/h1-8,11-12,16,20H,9-10,13-15,24H2/t20-,22-/m0/s1
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28n/an/an/an/an/an/an/an/a



Syntex Discovery Research

Curated by ChEMBL


Assay Description
Binding affinity for progesterone 6-beta-hydroxylase of hepatic microsomes


J Med Chem 36: 2235-7 (1993)

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


(Homo sapiens (human))
BDBM50314498
PNG
(CHEMBL1089299 | N-((2S,3S)-2-(benzo[d][1,3]dioxol-...)
Show SMILES COCO[C@@H]([C@H](CNC(=O)c1ccccc1)c1ccc2OCOc2c1)[C@@H]1OC(C)(C)O[C@H]1CO[Si](C)(C)C(C)(C)C
Show InChI InChI=1S/C31H45NO8Si/c1-30(2,3)41(7,8)38-18-26-28(40-31(4,5)39-26)27(37-19-34-6)23(17-32-29(33)21-12-10-9-11-13-21)22-14-15-24-25(16-22)36-20-35-24/h9-16,23,26-28H,17-20H2,1-8H3,(H,32,33)/t23-,26+,27+,28-/m1/s1
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30n/an/an/an/an/an/an/an/a



McMaster University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP3A4 assessed as biotransformation of 7-hydroxyquinoline to 7-benzyloxyquinoline measured every minute for 15 mins ...


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


(Homo sapiens (human))
BDBM50300539
PNG
(CHEMBL573430 | N-((2R,3R)-2-(benzo[d][1,3]dioxol-5...)
Show SMILES COCO[C@H]([C@@H](CNC(=O)c1ccccc1)c1ccc2OCOc2c1)[C@@H]1OC(C)(C)O[C@H]1CO[Si](C)(C)C(C)(C)C
Show InChI InChI=1S/C31H45NO8Si/c1-30(2,3)41(7,8)38-18-26-28(40-31(4,5)39-26)27(37-19-34-6)23(17-32-29(33)21-12-10-9-11-13-21)22-14-15-24-25(16-22)36-20-35-24/h9-16,23,26-28H,17-20H2,1-8H3,(H,32,33)/t23-,26-,27+,28+/m0/s1
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30n/an/an/an/an/an/an/an/a



McMaster University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP3A4 assessed as biotransformation of 7-benzyloxyquinoline to 7-hydroxyquinoline measured every 15 mins by fluoresc...


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


(Homo sapiens (human))
BDBM50044425
PNG
(4-{(2R,4R)-2-[2-(4-Chloro-phenyl)-ethyl]-2-imidazo...)
Show SMILES Nc1ccc(SC[C@H]2CO[C@@](CCc3ccc(Cl)cc3)(Cn3ccnc3)O2)cc1
Show InChI InChI=1S/C22H24ClN3O2S/c23-18-3-1-17(2-4-18)9-10-22(15-26-12-11-25-16-26)27-13-20(28-22)14-29-21-7-5-19(24)6-8-21/h1-8,11-12,16,20H,9-10,13-15,24H2/t20-,22-/m1/s1
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33n/an/an/an/an/an/an/an/a



Syntex Discovery Research

Curated by ChEMBL


Assay Description
Binding affinity for progesterone 6-beta-hydroxylase of hepatic microsomes


J Med Chem 36: 2235-7 (1993)

More data for this
Ligand-Target Pair
Tau


(Homo sapiens (Human))
BDBM50103979
PNG
(CHEMBL3593904)
Show SMILES CN(C)c1ccc(\C=C\C=C2/C(=O)Nc3ncccc23)cc1
Show InChI InChI=1S/C18H17N3O/c1-21(2)14-10-8-13(9-11-14)5-3-6-16-15-7-4-12-19-17(15)20-18(16)22/h3-12H,1-2H3,(H,19,20,22)/b5-3+,16-6-
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35n/an/an/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of Thio-T from human recombinant tau (243 to 375) expressed in Escherichia coli BL21(DE3)RIL after 1.5 hrs by fluorescence assay


Citation and Details
More data for this
Ligand-Target Pair
Tau


(Homo sapiens (Human))
BDBM50104116
PNG
(CHEMBL3593918)
Show SMILES Nc1ccc(\C=C\C=C2/C(=O)Nc3ccccc23)cc1
Show InChI InChI=1S/C17H14N2O/c18-13-10-8-12(9-11-13)4-3-6-15-14-5-1-2-7-16(14)19-17(15)20/h1-11H,18H2,(H,19,20)/b4-3+,15-6-
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38n/an/an/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of Thio-T from human recombinant tau (243 to 375) expressed in Escherichia coli BL21(DE3)RIL after 1.5 hrs by fluorescence assay


Citation and Details
More data for this
Ligand-Target Pair
Tau


(Homo sapiens (Human))
BDBM50103980
PNG
(CHEMBL3593905)
Show SMILES CN(C)c1ccc(\C=C\C=C2/C(=O)Nc3ccc(O)cc23)cc1
Show InChI InChI=1S/C19H18N2O2/c1-21(2)14-8-6-13(7-9-14)4-3-5-16-17-12-15(22)10-11-18(17)20-19(16)23/h3-12,22H,1-2H3,(H,20,23)/b4-3+,16-5-
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48n/an/an/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of Thio-T from human recombinant tau (243 to 375) expressed in Escherichia coli BL21(DE3)RIL after 1.5 hrs by fluorescence assay


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


(Homo sapiens (human))
BDBM8610
PNG
(1-[4-(4-{[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1H-imi...)
Show SMILES CC(=O)N1CCN(CC1)c1ccc(OC[C@H]2CO[C@@](Cn3ccnc3)(O2)c2ccc(Cl)cc2Cl)cc1
Show InChI InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3/t23-,26-/m0/s1
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49n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 activity in human liver microsomes using testosterone as a substrate by LC/MS analysis


Citation and Details
More data for this
Ligand-Target Pair
Tau


(Homo sapiens (Human))
BDBM50103927
PNG
(CHEMBL3593903)
Show SMILES CN(C)c1ccc(\C=C\C=C2/C(=O)Nc3ccccc23)cc1
Show InChI InChI=1S/C19H18N2O/c1-21(2)15-12-10-14(11-13-15)6-5-8-17-16-7-3-4-9-18(16)20-19(17)22/h3-13H,1-2H3,(H,20,22)/b6-5+,17-8-
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54n/an/an/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of Thio-T from human recombinant tau (243 to 375) expressed in Escherichia coli BL21(DE3)RIL after 1.5 hrs by fluorescence assay


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


(Homo sapiens (human))
BDBM50259874
PNG
((-)-dihydroclusin | CHEMBL469916)
Show SMILES COc1cc(C[C@@H](CO)[C@H](CO)Cc2ccc3OCOc3c2)cc(OC)c1OC
Show InChI InChI=1S/C22H28O7/c1-25-20-9-15(10-21(26-2)22(20)27-3)7-17(12-24)16(11-23)6-14-4-5-18-19(8-14)29-13-28-18/h4-5,8-10,16-17,23-24H,6-7,11-13H2,1-3H3/t16-,17-/m0/s1
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54n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Mechanism based inhibition of human cytochrome P450 3A4 measured by (14C)formaldehyde production from (N-methyl-14C)-erythromycin


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


(Homo sapiens (human))
BDBM50267295
PNG
(CHEMBL470508 | Methyl (S)-1-((2R,4S,5S)-4-Hydroxy-...)
Show SMILES COC(=O)N[C@H](C(=O)N[C@@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N1CCN(Cc2cccc(n2)C(C)(C)O)C1=O)C(C)(C)C)Cc1ccc(cc1)-c1ccccn1)C(C)(C)C
Show InChI InChI=1S/C49H65N7O7/c1-47(2,3)41(54-45(60)63-9)43(58)52-36(28-33-21-23-34(24-22-33)37-19-13-14-25-50-37)30-39(57)38(29-32-16-11-10-12-17-32)53-44(59)42(48(4,5)6)56-27-26-55(46(56)61)31-35-18-15-20-40(51-35)49(7,8)62/h10-25,36,38-39,41-42,57,62H,26-31H2,1-9H3,(H,52,58)(H,53,59)(H,54,60)/t36-,38+,39+,41-,42-/m1/s1
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66n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin) assessed as midazolam 1'- hydroxylation


Citation and Details
More data for this
Ligand-Target Pair
Tau


(Homo sapiens (Human))
BDBM50430742
PNG
(Blutene | TOLONIUM CHLORIDE | Toluidine Blue O)
Show SMILES Cc1cc2nc3ccc(cc3sc2cc1N)=[N+](C)C
Show InChI InChI=1S/C15H15N3S/c1-9-6-13-15(8-11(9)16)19-14-7-10(18(2)3)4-5-12(14)17-13/h4-8,16H,1-3H3/p+1
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69n/an/an/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibition of recombinant tau (unknown origin) aggregation


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


(Homo sapiens (human))
BDBM50314501
PNG
(((4S,5S)-5-((1S,2S)-3-benzamido-2-(benzo[d][1,3]di...)
Show SMILES COCO[C@@H]([C@H](CNC(=O)c1ccccc1)c1ccc2OCOc2c1)[C@@H]1OC(C)(C)O[C@H]1COS(=O)(=O)c1ccc(C)cc1
Show InChI InChI=1S/C32H37NO10S/c1-21-10-13-24(14-11-21)44(35,36)41-18-28-30(43-32(2,3)42-28)29(40-19-37-4)25(17-33-31(34)22-8-6-5-7-9-22)23-12-15-26-27(16-23)39-20-38-26/h5-16,25,28-30H,17-20H2,1-4H3,(H,33,34)/t25-,28+,29+,30-/m1/s1
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70n/an/an/an/an/an/an/an/a



McMaster University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP3A4 assessed as biotransformation of 7-hydroxyquinoline to 7-benzyloxyquinoline measured every minute for 15 mins ...


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


(Homo sapiens (human))
BDBM50300543
PNG
(((4S,5S)-5-((1R,2R)-3-benzamido-2-(benzo[d][1,3]di...)
Show SMILES COCO[C@H]([C@@H](CNC(=O)c1ccccc1)c1ccc2OCOc2c1)[C@@H]1OC(C)(C)O[C@H]1COS(=O)(=O)c1ccc(C)cc1
Show InChI InChI=1S/C32H37NO10S/c1-21-10-13-24(14-11-21)44(35,36)41-18-28-30(43-32(2,3)42-28)29(40-19-37-4)25(17-33-31(34)22-8-6-5-7-9-22)23-12-15-26-27(16-23)39-20-38-26/h5-16,25,28-30H,17-20H2,1-4H3,(H,33,34)/t25-,28-,29+,30+/m0/s1
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70n/an/an/an/an/an/an/an/a



McMaster University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP3A4 assessed as biotransformation of 7-benzyloxyquinoline to 7-hydroxyquinoline measured every 15 mins by fluoresc...


Citation and Details
More data for this
Ligand-Target Pair
Tau


(Homo sapiens (Human))
BDBM50103934
PNG
(CHEMBL3593926)
Show SMILES COc1ccc(CN2C(=O)\C(=C/C=C/c3ccc(cc3)[N+]([O-])=O)c3ccccc23)cc1
Show InChI InChI=1S/C25H20N2O4/c1-31-21-15-11-19(12-16-21)17-26-24-8-3-2-6-22(24)23(25(26)28)7-4-5-18-9-13-20(14-10-18)27(29)30/h2-16H,17H2,1H3/b5-4+,23-7-
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72n/an/an/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of Thio-T from human recombinant tau (243 to 375) expressed in Escherichia coli BL21(DE3)RIL after 1.5 hrs by fluorescence assay


Citation and Details
More data for this
Ligand-Target Pair
Tau


(Homo sapiens (Human))
BDBM50103964
PNG
(CHEMBL3593932)
Show SMILES [O-][N+](=O)c1ccc(\C=C\C=C2/C(=O)N(Cc3ccc(OCCF)cc3)c3ccccc23)cc1
Show InChI InChI=1S/C26H21FN2O4/c27-16-17-33-22-14-10-20(11-15-22)18-28-25-7-2-1-5-23(25)24(26(28)30)6-3-4-19-8-12-21(13-9-19)29(31)32/h1-15H,16-18H2/b4-3+,24-6-
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80n/an/an/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of Thio-T from human recombinant tau (243 to 375) expressed in Escherichia coli BL21(DE3)RIL after 1.5 hrs by fluorescence assay


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


(Homo sapiens (human))
BDBM50106864
PNG
((1-((1-(benzo[d][1,3]dioxol-5-ylmethyl)-1H-imidazo...)
Show SMILES CN1CCN(CC1)C(=O)c1cn(Cc2cncn2Cc2ccc3OCOc3c2)cc1-c1cccc2ccccc12
Show InChI InChI=1S/C32H31N5O3/c1-34-11-13-36(14-12-34)32(38)29-20-35(19-28(29)27-8-4-6-24-5-2-3-7-26(24)27)18-25-16-33-21-37(25)17-23-9-10-30-31(15-23)40-22-39-30/h2-10,15-16,19-21H,11-14,17-18,22H2,1H3
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80n/an/an/an/an/an/an/an/a



LG Life Sciences R&D Center

Curated by ChEMBL


Assay Description
Reversible inhibition of human CYP3A4 in liver microsomes by Dixon and Cornish-Bowden plot analysis


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


(Homo sapiens (human))
BDBM50259867
PNG
((-)-clusin | CHEMBL479701)
Show SMILES COc1cc(C[C@@H]2[C@@H](Cc3ccc4OCOc4c3)COC2O)cc(OC)c1OC
Show InChI InChI=1S/C22H26O7/c1-24-19-9-14(10-20(25-2)21(19)26-3)7-16-15(11-27-22(16)23)6-13-4-5-17-18(8-13)29-12-28-17/h4-5,8-10,15-16,22-23H,6-7,11-12H2,1-3H3/t15-,16+,22?/m0/s1
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82n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Mechanism based inhibition of human cytochrome P450 3A4 measured by (14C)formaldehyde production from (N-methyl-14C)-erythromycin


Citation and Details
More data for this
Ligand-Target Pair
Tau


(Homo sapiens (Human))
BDBM50104103
PNG
(CHEMBL3593911)
Show SMILES CN(C)c1ccc(\C=C\C=C2/C(=O)N(Cc3ccc(cc3)[N+]([O-])=O)c3ccccc23)cc1
Show InChI InChI=1S/C26H23N3O3/c1-27(2)21-14-10-19(11-15-21)6-5-8-24-23-7-3-4-9-25(23)28(26(24)30)18-20-12-16-22(17-13-20)29(31)32/h3-17H,18H2,1-2H3/b6-5+,24-8-
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90n/an/an/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of Thio-T from human recombinant tau (243 to 375) expressed in Escherichia coli BL21(DE3)RIL after 1.5 hrs by fluorescence assay


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


(Homo sapiens (human))
BDBM520
PNG
(1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-3-hydroxy-5-[...)
Show SMILES CC(C)[C@H](NC(=O)N(C)Cc1csc(n1)C(C)C)C(=O)N[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1cncs1)Cc1ccccc1
Show InChI InChI=1S/C37H48N6O5S2/c1-24(2)33(42-36(46)43(5)20-29-22-49-35(40-29)25(3)4)34(45)39-28(16-26-12-8-6-9-13-26)18-32(44)31(17-27-14-10-7-11-15-27)41-37(47)48-21-30-19-38-23-50-30/h6-15,19,22-25,28,31-33,44H,16-18,20-21H2,1-5H3,(H,39,45)(H,41,47)(H,42,46)/t28-,31-,32-,33-/m0/s1
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100n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Mechanism based inhibition of human cytochrome P450 3A4


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50004704
PNG
((+)-cis-Diltiazem | (2S,3S)-5-(2-(dimethylamino)et...)
Show SMILES COc1ccc(cc1)[C@@H]1Sc2ccccc2N(CCN(C)C)C(=O)[C@@H]1OC(C)=O
Show InChI InChI=1S/C22H26N2O4S/c1-15(25)28-20-21(16-9-11-17(27-4)12-10-16)29-19-8-6-5-7-18(19)24(22(20)26)14-13-23(2)3/h5-12,20-21H,13-14H2,1-4H3/t20-,21+/m1/s1
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100n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4-mediated N-demethylation in human liver microsomes


Citation and Details
More data for this
Ligand-Target Pair
Tau


(Homo sapiens (Human))
BDBM50390103
PNG
(CHEMBL2069432)
Show SMILES CNc1ccc(C=C2Nc3ccc(I)cc3C2=O)cc1
Show InChI InChI=1S/C16H13IN2O/c1-18-12-5-2-10(3-6-12)8-15-16(20)13-9-11(17)4-7-14(13)19-15/h2-9,18-19H,1H3
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112n/an/an/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Binding affinity to human Tau aggregates after 30 mins by Thioflavin-S-based fluorescence assay


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


(Homo sapiens (human))
BDBM50088503
PNG
(CHEMBL3527048)
Show SMILES Cc1ccc(cc1)-c1c(cnn1C)-c1nn(C)c2ncnc(N3CC[C@@H](C3)N3CCCCC3)c12
Show InChI InChI=1/C26H32N8/c1-18-7-9-19(10-8-18)24-21(15-29-31(24)2)23-22-25(32(3)30-23)27-17-28-26(22)34-14-11-20(16-34)33-12-5-4-6-13-33/h7-10,15,17,20H,4-6,11-14,16H2,1-3H3/t20-/s2
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120n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of midazolam 1'-hydroxylase activity of human recombinant CYP3A4 harboring human P450 oxidoreductase and b5 assessed as decrease in enzyme...


Citation and Details
More data for this
Ligand-Target Pair
Tau


(Homo sapiens (Human))
BDBM50103932
PNG
(CHEMBL3593924)
Show SMILES [O-][N+](=O)c1ccc(\C=C\C=C2/C(=O)N(Cc3ccccc3)c3ccccc23)cc1
Show InChI InChI=1S/C24H18N2O3/c27-24-22(11-6-9-18-13-15-20(16-14-18)26(28)29)21-10-4-5-12-23(21)25(24)17-19-7-2-1-3-8-19/h1-16H,17H2/b9-6+,22-11-
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122n/an/an/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of Thio-T from human recombinant tau (243 to 375) expressed in Escherichia coli BL21(DE3)RIL after 1.5 hrs by fluorescence assay


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


(Homo sapiens (human))
BDBM50418094
PNG
(CHEMBL1743357)
Show SMILES C\C(CCC(O)C(C)(C)OC(CC\C(C)=C\COc1c2ccoc2cc2oc(=O)ccc12)C(C)(C)O)=C/COc1c2ccoc2cc2oc(=O)ccc12
Show InChI InChI=1S/C42H46O11/c1-25(15-19-49-39-27-9-13-37(44)51-33(27)23-31-29(39)17-21-47-31)7-11-35(43)42(5,6)53-36(41(3,4)46)12-8-26(2)16-20-50-40-28-10-14-38(45)52-34(28)24-32-30(40)18-22-48-32/h9-10,13-18,21-24,35-36,43,46H,7-8,11-12,19-20H2,1-6H3/b25-15+,26-16+
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130n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Mechanism based inhibition of human cytochrome P450 3A4 measured by nifedipine oxidation, omeprazole 3-hydroxylation and omeprazole sulfoxydation


Citation and Details
More data for this
Ligand-Target Pair
Tau


(Homo sapiens (Human))
BDBM50104144
PNG
(CHEMBL3593916)
Show SMILES CN(C)c1ccc(\C=C\C=C2/C(=O)N(Cc3ccc(N)cc3)c3ccccc23)cc1
Show InChI InChI=1S/C26H25N3O/c1-28(2)22-16-12-19(13-17-22)6-5-8-24-23-7-3-4-9-25(23)29(26(24)30)18-20-10-14-21(27)15-11-20/h3-17H,18,27H2,1-2H3/b6-5+,24-8-
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131n/an/an/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of Thio-T from human recombinant tau (243 to 375) expressed in Escherichia coli BL21(DE3)RIL after 1.5 hrs by fluorescence assay


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


(Homo sapiens (human))
BDBM50241937
PNG
((-)-dihydrocubebin | CHEMBL486597 | dihydrocubebin)
Show SMILES OC[C@H](Cc1ccc2OCOc2c1)[C@H](CO)Cc1ccc2OCOc2c1
Show InChI InChI=1S/C20H22O6/c21-9-15(5-13-1-3-17-19(7-13)25-11-23-17)16(10-22)6-14-2-4-18-20(8-14)26-12-24-18/h1-4,7-8,15-16,21-22H,5-6,9-12H2/t15-,16-/m0/s1
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142n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Mechanism based inhibition of human cytochrome P450 3A4 measured by (14C)formaldehyde production from (N-methyl-14C)-erythromycin


Citation and Details
More data for this
Ligand-Target Pair
Tau


(Homo sapiens (Human))
BDBM50103961
PNG
(CHEMBL3593930)
Show SMILES COc1ccc(CN2C(=O)\C(=C/C=C/c3ccc(cc3)[N+]([O-])=O)c3ccccc23)cc1OC
Show InChI InChI=1S/C26H22N2O5/c1-32-24-15-12-19(16-25(24)33-2)17-27-23-9-4-3-7-21(23)22(26(27)29)8-5-6-18-10-13-20(14-11-18)28(30)31/h3-16H,17H2,1-2H3/b6-5+,22-8-
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152n/an/an/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of Thio-T from human recombinant tau (243 to 375) expressed in Escherichia coli BL21(DE3)RIL after 1.5 hrs by fluorescence assay


Citation and Details
More data for this
Ligand-Target Pair
Tau


(Homo sapiens (Human))
BDBM50103928
PNG
(CHEMBL3593902)
Show SMILES COc1ccc(\C=C\C=C2/C(=O)Nc3ccccc23)cc1
Show InChI InChI=1S/C18H15NO2/c1-21-14-11-9-13(10-12-14)5-4-7-16-15-6-2-3-8-17(15)19-18(16)20/h2-12H,1H3,(H,19,20)/b5-4+,16-7-
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169n/an/an/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of Thio-T from human recombinant tau (243 to 375) expressed in Escherichia coli BL21(DE3)RIL after 1.5 hrs by fluorescence assay


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


(Homo sapiens (human))
BDBM520
PNG
(1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-3-hydroxy-5-[...)
Show SMILES CC(C)[C@H](NC(=O)N(C)Cc1csc(n1)C(C)C)C(=O)N[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1cncs1)Cc1ccccc1
Show InChI InChI=1S/C37H48N6O5S2/c1-24(2)33(42-36(46)43(5)20-29-22-49-35(40-29)25(3)4)34(45)39-28(16-26-12-8-6-9-13-26)18-32(44)31(17-27-14-10-7-11-15-27)41-37(47)48-21-30-19-38-23-50-30/h6-15,19,22-25,28,31-33,44H,16-18,20-21H2,1-5H3,(H,39,45)(H,41,47)(H,42,46)/t28-,31-,32-,33-/m0/s1
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170n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Time dependent inhibition of CYP3A4-mediated testosterone-6-beta hydroxylation in human liver microsome


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50300538
PNG
(CHEMBL574914 | N-((2R,3R)-2-(benzo[d][1,3]dioxol-5...)
Show SMILES CC(C)(C)[Si](C)(C)OC[C@@H]1OC(C)(C)O[C@H]1[C@H](O)[C@@H](CNC(=O)c1ccccc1)c1ccc2OCOc2c1
Show InChI InChI=1S/C29H41NO7Si/c1-28(2,3)38(6,7)35-17-24-26(37-29(4,5)36-24)25(31)21(16-30-27(32)19-11-9-8-10-12-19)20-13-14-22-23(15-20)34-18-33-22/h8-15,21,24-26,31H,16-18H2,1-7H3,(H,30,32)/t21-,24-,25+,26+/m0/s1
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170n/an/an/an/an/an/an/an/a



McMaster University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP3A4 assessed as biotransformation of 7-benzyloxyquinoline to 7-hydroxyquinoline measured every 15 mins by fluoresc...


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


(Homo sapiens (human))
BDBM50088503
PNG
(CHEMBL3527048)
Show SMILES Cc1ccc(cc1)-c1c(cnn1C)-c1nn(C)c2ncnc(N3CC[C@@H](C3)N3CCCCC3)c12
Show InChI InChI=1/C26H32N8/c1-18-7-9-19(10-8-18)24-21(15-29-31(24)2)23-22-25(32(3)30-23)27-17-28-26(22)34-14-11-20(16-34)33-12-5-4-6-13-33/h7-10,15,17,20H,4-6,11-14,16H2,1-3H3/t20-/s2
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170n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of testosterone 6beta-hydroxylase activity of human recombinant CYP3A4 in presence of human P450 oxidoreductase and b5 assessed as decreas...


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


(Homo sapiens (human))
BDBM519
PNG
((2S)-N-[(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarba...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1
Show InChI InChI=1S/C38H50N6O5/c1-38(2,3)43-37(49)32-20-26-14-7-8-15-27(26)22-44(32)23-33(45)30(19-24-11-5-4-6-12-24)41-36(48)31(21-34(39)46)42-35(47)29-18-17-25-13-9-10-16-28(25)40-29/h4-6,9-13,16-18,26-27,30-33,45H,7-8,14-15,19-23H2,1-3H3,(H2,39,46)(H,41,48)(H,42,47)(H,43,49)/t26-,27+,30-,31-,32-,33+/m0/s1
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170n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Mechanism based inhibition of human cytochrome P450 3A4 measured by testosterone hydroxylation


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


(Homo sapiens (human))
BDBM50241524
PNG
((-)-deoxypodorhizone | (-)-yatein | CHEMBL471067)
Show SMILES COc1cc(C[C@@H]2[C@@H](Cc3ccc4OCOc4c3)COC2=O)cc(OC)c1OC
Show InChI InChI=1S/C22H24O7/c1-24-19-9-14(10-20(25-2)21(19)26-3)7-16-15(11-27-22(16)23)6-13-4-5-17-18(8-13)29-12-28-17/h4-5,8-10,15-16H,6-7,11-12H2,1-3H3/t15-,16+/m0/s1
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177n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Mechanism based inhibition of human cytochrome P450 3A4 measured by (14C)formaldehyde production from (N-methyl-14C)-erythromycin


Citation and Details
More data for this
Ligand-Target Pair
Tau


(Homo sapiens (Human))
BDBM50104105
PNG
(CHEMBL3593912)
Show SMILES CN(C)c1ccc(\C=C\C=C2/C(=O)N(c3ccccc23)c2ccncc2)cc1
Show InChI InChI=1S/C24H21N3O/c1-26(2)19-12-10-18(11-13-19)6-5-8-22-21-7-3-4-9-23(21)27(24(22)28)20-14-16-25-17-15-20/h3-17H,1-2H3/b6-5+,22-8-
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188n/an/an/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of Thio-T from human recombinant tau (243 to 375) expressed in Escherichia coli BL21(DE3)RIL after 1.5 hrs by fluorescence assay


Citation and Details
More data for this
Ligand-Target Pair
Tau


(Homo sapiens (Human))
BDBM50103966
PNG
(CHEMBL3593893)
Show SMILES CN(C)c1ccc(\C=C2/C(=O)Nc3ncccc23)cc1
Show InChI InChI=1S/C16H15N3O/c1-19(2)12-7-5-11(6-8-12)10-14-13-4-3-9-17-15(13)18-16(14)20/h3-10H,1-2H3,(H,17,18,20)/b14-10-
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191n/an/an/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of Thio-T from human recombinant tau (243 to 375) expressed in Escherichia coli BL21(DE3)RIL after 1.5 hrs by fluorescence assay


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


(Homo sapiens (human))
BDBM20607
PNG
((2-{4-[(1Z)-1,2-diphenylbut-1-en-1-yl]phenoxy}ethy...)
Show SMILES CC\C(=C(/c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1
Show InChI InChI=1S/C26H29NO/c1-4-25(21-11-7-5-8-12-21)26(22-13-9-6-10-14-22)23-15-17-24(18-16-23)28-20-19-27(2)3/h5-18H,4,19-20H2,1-3H3/b26-25-
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200n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Mechanism based inhibition of human cytochrome P450 3A4 measured by testosterone 6-beta hydroxylation


Citation and Details
More data for this
Ligand-Target Pair
Tau


(Homo sapiens (Human))
BDBM50104145
PNG
(CHEMBL3593915)
Show SMILES COc1ccc(CN2C(=O)\C(=C/C=C/c3ccc(cc3)N(C)C)c3cccnc23)cc1
Show InChI InChI=1S/C26H25N3O2/c1-28(2)21-13-9-19(10-14-21)6-4-7-24-23-8-5-17-27-25(23)29(26(24)30)18-20-11-15-22(31-3)16-12-20/h4-17H,18H2,1-3H3/b6-4+,24-7-
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204n/an/an/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of Thio-T from human recombinant tau (243 to 375) expressed in Escherichia coli BL21(DE3)RIL after 1.5 hrs by fluorescence assay


Citation and Details
More data for this
Ligand-Target Pair
Tau


(Homo sapiens (Human))
BDBM50104108
PNG
(CHEMBL3593923)
Show SMILES [O-][N+](=O)c1ccc(\C=C\C=C2\C(=O)Nc3ccccc23)cc1
Show InChI InChI=1S/C17H12N2O3/c20-17-15(14-5-1-2-7-16(14)18-17)6-3-4-12-8-10-13(11-9-12)19(21)22/h1-11H,(H,18,20)/b4-3+,15-6+
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209n/an/an/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of Thio-T from human recombinant tau (243 to 375) expressed in Escherichia coli BL21(DE3)RIL after 1.5 hrs by fluorescence assay


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


(Homo sapiens (human))
BDBM50293601
PNG
((1S,2S,3a1S,12bS)-2-(tert-butyldimethylsilyloxy)-2...)
Show SMILES CC(=O)O[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)C=C2CCN3Cc4cc5OCOc5cc4[C@H]1[C@@H]23
Show InChI InChI=1S/C24H33NO5Si/c1-14(26)29-23-20(30-31(5,6)24(2,3)4)9-15-7-8-25-12-16-10-18-19(28-13-27-18)11-17(16)21(23)22(15)25/h9-11,20-23H,7-8,12-13H2,1-6H3/t20-,21-,22+,23+/m0/s1
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210n/an/an/an/an/an/an/an/a



McMaster University

Curated by ChEMBL


Assay Description
Inhibition of human CYP3A4 assessed as biotransformation of 7-benzyloxyquinoline


Citation and Details
More data for this
Ligand-Target Pair
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