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Compile Data Set for Download or QSAR

Marvin 2D Structure

Wt: 278.7
BDBM23782
Purchase
Wt: 260.3
BDBM23784
Purchase
Wt: 251.3
BDBM24106
Wt: 265.3
BDBM24107
Wt: 279.4
BDBM24108
Wt: 280.4
BDBM24110
Wt: 279.3
BDBM24116
Wt: 280.3
BDBM24121
Wt: 259.3
BDBM23786
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Wt: 258.3
BDBM23787
Purchase
Wt: 276.3
BDBM23791
Purchase
Wt: 274.3
BDBM23785
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Wt: 287.3
BDBM23773
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Wt: 272.3
BDBM23788
Wt: 237.3
BDBM24105
Displayed 1 to 15 (of 142 total )  |  Next  |  Last  >>

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 25 hits in this display   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Sodium-dependent noradrenaline transporter


(Homo sapiens (human))
BDBM24106
PNG
(2,7,8-trimethyl-4-phenyl-1,2,3,4-tetrahydroisoquin...)
Show SMILES CN1CC(c2ccccc2)c2ccc(C)c(C)c2C1
Show InChI InChI=1S/C18H21N/c1-13-9-10-16-17(14(13)2)11-19(3)12-18(16)15-7-5-4-6-8-15/h4-10,18H,11-12H2,1-3H3
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135n/an/an/an/an/an/an/an/a



AMRI

Curated by ChEMBL


Assay Description
Inhibition of human NET


Bioorg Med Chem Lett 22: 7219-22 (2012)


Article DOI: 10.1016/j.bmcl.2012.09.050
BindingDB Entry DOI: 10.7270/Q20K29QC
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (human))
BDBM24106
PNG
(2,7,8-trimethyl-4-phenyl-1,2,3,4-tetrahydroisoquin...)
Show SMILES CN1CC(c2ccccc2)c2ccc(C)c(C)c2C1
Show InChI InChI=1S/C18H21N/c1-13-9-10-16-17(14(13)2)11-19(3)12-18(16)15-7-5-4-6-8-15/h4-10,18H,11-12H2,1-3H3
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227n/an/an/an/an/an/an/an/a



AMRI

Curated by ChEMBL


Assay Description
Inhibition of DAT


Bioorg Med Chem Lett 22: 7219-22 (2012)


Article DOI: 10.1016/j.bmcl.2012.09.050
BindingDB Entry DOI: 10.7270/Q20K29QC
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (human))
BDBM24106
PNG
(2,7,8-trimethyl-4-phenyl-1,2,3,4-tetrahydroisoquin...)
Show SMILES CN1CC(c2ccccc2)c2ccc(C)c(C)c2C1
Show InChI InChI=1S/C18H21N/c1-13-9-10-16-17(14(13)2)11-19(3)12-18(16)15-7-5-4-6-8-15/h4-10,18H,11-12H2,1-3H3
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1.75E+3n/an/an/an/an/an/an/an/a



AMRI

Curated by ChEMBL


Assay Description
Inhibition of SERT


Bioorg Med Chem Lett 22: 7219-22 (2012)


Article DOI: 10.1016/j.bmcl.2012.09.050
BindingDB Entry DOI: 10.7270/Q20K29QC
More data for this
Ligand-Target Pair
Deoxyuridine 5'-triphosphate nucleotidohydrolase (dUTPase)


(Homo sapiens (Human))
BDBM23784
PNG
(CHEMBL118166 | Triphenylmethyl-containing compound...)
Show SMILES OC(c1ccccc1)(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C19H16O/c20-19(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15,20H
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>1.00E+6n/an/an/an/an/an/an/an/a



Cardiff University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant dUTPase


J Med Chem 49: 4183-95 (2006)


Article DOI: 10.1021/jm060126s
BindingDB Entry DOI: 10.7270/Q22J6BF0
More data for this
Ligand-Target Pair
dUTP pyrophosphatase


(Plasmodium falciparum)
BDBM23784
PNG
(CHEMBL118166 | Triphenylmethyl-containing compound...)
Show SMILES OC(c1ccccc1)(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C19H16O/c20-19(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15,20H
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>1.00E+6n/an/an/an/an/an/an/an/a



Cardiff University

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum dUTPase


J Med Chem 49: 4183-95 (2006)


Article DOI: 10.1021/jm060126s
BindingDB Entry DOI: 10.7270/Q22J6BF0
More data for this
Ligand-Target Pair
Intermediate conductance calcium-activated potassium channel protein 4


(Homo sapiens)
BDBM23786
PNG
(Triphenylmethyl-containing compound, 15 | tripheny...)
Show SMILES NC(c1ccccc1)(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C19H17N/c20-19(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15H,20H2
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n/an/a 70n/an/an/an/an/an/a



Icagen, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Gardos channel in human RBC assessed as inhibition of ionomycin-stimulated [86Rb] efflux


J Med Chem 51: 976-82 (2008)


Article DOI: 10.1021/jm070663s
BindingDB Entry DOI: 10.7270/Q23F4QGH
More data for this
Ligand-Target Pair
Kinesin Spindle Protein Eg5


(Homo sapiens)
BDBM24110
PNG
(2-(7,8-dimethyl-4-phenyl-1,2,3,4-tetrahydroisoquin...)
Show SMILES Cc1ccc2C(CN(CCN)Cc2c1C)c1ccccc1
Show InChI InChI=1S/C19H24N2/c1-14-8-9-17-18(15(14)2)12-21(11-10-20)13-19(17)16-6-4-3-5-7-16/h3-9,19H,10-13,20H2,1-2H3
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n/an/a 2.27E+3n/an/an/an/a7.023



Bristol-Myers Squibb Company



Assay Description
ATPase assays with Eg5 motor domain protein were performed using Kinase-Glo Luminescent Kit as described by the manufacturer (Promega).


Bioorg Med Chem Lett 16: 2095-100 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.056
BindingDB Entry DOI: 10.7270/Q2VM49KF
More data for this
Ligand-Target Pair
Kinesin-like protein 1


(Homo sapiens)
BDBM24110
PNG
(2-(7,8-dimethyl-4-phenyl-1,2,3,4-tetrahydroisoquin...)
Show SMILES Cc1ccc2C(CN(CCN)Cc2c1C)c1ccccc1
Show InChI InChI=1S/C19H24N2/c1-14-8-9-17-18(15(14)2)12-21(11-10-20)13-19(17)16-6-4-3-5-7-16/h3-9,19H,10-13,20H2,1-2H3
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n/an/a 2.27E+3n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of KSP


Bioorg Med Chem Lett 17: 722-6 (2007)


Article DOI: 10.1016/j.bmcl.2006.10.083
BindingDB Entry DOI: 10.7270/Q2HT2Q4S
More data for this
Ligand-Target Pair
Kinesin-like protein 1


(Homo sapiens)
BDBM24105
PNG
(7,8-dimethyl-4-phenyl-1,2,3,4-tetrahydroisoquinoli...)
Show SMILES Cc1ccc2C(CNCc2c1C)c1ccccc1
Show InChI InChI=1S/C17H19N/c1-12-8-9-15-16(13(12)2)10-18-11-17(15)14-6-4-3-5-7-14/h3-9,17-18H,10-11H2,1-2H3
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n/an/a 8.23E+3n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of KSP


Bioorg Med Chem Lett 17: 722-6 (2007)


Article DOI: 10.1016/j.bmcl.2006.10.083
BindingDB Entry DOI: 10.7270/Q2HT2Q4S
More data for this
Ligand-Target Pair
Kinesin Spindle Protein Eg5


(Homo sapiens)
BDBM24105
PNG
(7,8-dimethyl-4-phenyl-1,2,3,4-tetrahydroisoquinoli...)
Show SMILES Cc1ccc2C(CNCc2c1C)c1ccccc1
Show InChI InChI=1S/C17H19N/c1-12-8-9-15-16(13(12)2)10-18-11-17(15)14-6-4-3-5-7-14/h3-9,17-18H,10-11H2,1-2H3
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n/an/a 8.33E+3n/an/an/an/a7.023



Bristol-Myers Squibb Company



Assay Description
ATPase assays with Eg5 motor domain protein were performed using Kinase-Glo Luminescent Kit as described by the manufacturer (Promega).


Bioorg Med Chem Lett 16: 2095-100 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.056
BindingDB Entry DOI: 10.7270/Q2VM49KF
More data for this
Ligand-Target Pair
Kinesin Spindle Protein Eg5


(Homo sapiens)
BDBM24108
PNG
(7,8-dimethyl-4-phenyl-2-(propan-2-yl)-1,2,3,4-tetr...)
Show SMILES CC(C)N1CC(c2ccccc2)c2ccc(C)c(C)c2C1
Show InChI InChI=1S/C20H25N/c1-14(2)21-12-19-16(4)15(3)10-11-18(19)20(13-21)17-8-6-5-7-9-17/h5-11,14,20H,12-13H2,1-4H3
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n/an/a 1.10E+4n/an/an/an/a7.023



Bristol-Myers Squibb Company



Assay Description
ATPase assays with Eg5 motor domain protein were performed using Kinase-Glo Luminescent Kit as described by the manufacturer (Promega).


Bioorg Med Chem Lett 16: 2095-100 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.056
BindingDB Entry DOI: 10.7270/Q2VM49KF
More data for this
Ligand-Target Pair
Kinesin Spindle Protein Eg5


(Homo sapiens)
BDBM24116
PNG
(1-(7,8-dimethyl-4-phenyl-1,2,3,4-tetrahydroisoquin...)
Show SMILES CC(=O)N1CC(c2ccccc2)c2ccc(C)c(C)c2C1
Show InChI InChI=1S/C19H21NO/c1-13-9-10-17-18(14(13)2)11-20(15(3)21)12-19(17)16-7-5-4-6-8-16/h4-10,19H,11-12H2,1-3H3
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n/an/a 1.79E+4n/an/an/an/a7.023



Bristol-Myers Squibb Company



Assay Description
ATPase assays with Eg5 motor domain protein were performed using Kinase-Glo Luminescent Kit as described by the manufacturer (Promega).


Bioorg Med Chem Lett 16: 2095-100 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.056
BindingDB Entry DOI: 10.7270/Q2VM49KF
More data for this
Ligand-Target Pair
Kinesin Spindle Protein Eg5


(Homo sapiens)
BDBM24106
PNG
(2,7,8-trimethyl-4-phenyl-1,2,3,4-tetrahydroisoquin...)
Show SMILES CN1CC(c2ccccc2)c2ccc(C)c(C)c2C1
Show InChI InChI=1S/C18H21N/c1-13-9-10-16-17(14(13)2)11-19(3)12-18(16)15-7-5-4-6-8-15/h4-10,18H,11-12H2,1-3H3
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n/an/a 1.84E+4n/an/an/an/a7.023



Bristol-Myers Squibb Company



Assay Description
ATPase assays with Eg5 motor domain protein were performed using Kinase-Glo Luminescent Kit as described by the manufacturer (Promega).


Bioorg Med Chem Lett 16: 2095-100 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.056
BindingDB Entry DOI: 10.7270/Q2VM49KF
More data for this
Ligand-Target Pair
Kinesin Spindle Protein Eg5


(Homo sapiens)
BDBM24121
PNG
(7,8-dimethyl-4-phenyl-1,2,3,4-tetrahydroisoquinoli...)
Show SMILES Cc1ccc2C(CN(Cc2c1C)C(N)=O)c1ccccc1
Show InChI InChI=1S/C18H20N2O/c1-12-8-9-15-16(13(12)2)10-20(18(19)21)11-17(15)14-6-4-3-5-7-14/h3-9,17H,10-11H2,1-2H3,(H2,19,21)
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n/an/a>2.50E+4n/an/an/an/a7.023



Bristol-Myers Squibb Company



Assay Description
ATPase assays with Eg5 motor domain protein were performed using Kinase-Glo Luminescent Kit as described by the manufacturer (Promega).


Bioorg Med Chem Lett 16: 2095-100 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.056
BindingDB Entry DOI: 10.7270/Q2VM49KF
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Kinesin-like protein 1


(Homo sapiens)
BDBM24107
PNG
(2-ethyl-7,8-dimethyl-4-phenyl-1,2,3,4-tetrahydrois...)
Show SMILES CCN1CC(c2ccccc2)c2ccc(C)c(C)c2C1
Show InChI InChI=1S/C19H23N/c1-4-20-12-18-15(3)14(2)10-11-17(18)19(13-20)16-8-6-5-7-9-16/h5-11,19H,4,12-13H2,1-3H3
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n/an/a 2.52E+4n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of KSP


Bioorg Med Chem Lett 17: 722-6 (2007)


Article DOI: 10.1016/j.bmcl.2006.10.083
BindingDB Entry DOI: 10.7270/Q2HT2Q4S
More data for this
Ligand-Target Pair
Kinesin Spindle Protein Eg5


(Homo sapiens)
BDBM24107
PNG
(2-ethyl-7,8-dimethyl-4-phenyl-1,2,3,4-tetrahydrois...)
Show SMILES CCN1CC(c2ccccc2)c2ccc(C)c(C)c2C1
Show InChI InChI=1S/C19H23N/c1-4-20-12-18-15(3)14(2)10-11-17(18)19(13-20)16-8-6-5-7-9-16/h5-11,19H,4,12-13H2,1-3H3
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n/an/a 2.52E+4n/an/an/an/a7.023



Bristol-Myers Squibb Company



Assay Description
ATPase assays with Eg5 motor domain protein were performed using Kinase-Glo Luminescent Kit as described by the manufacturer (Promega).


Bioorg Med Chem Lett 16: 2095-100 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.056
BindingDB Entry DOI: 10.7270/Q2VM49KF
More data for this
Ligand-Target Pair
Kinesin-like protein 1


(Homo sapiens)
BDBM23773
PNG
((2R)-2-amino-3-[(diphenylmethyl)sulfanyl]propanoic...)
Show SMILES N[C@@H](CSC(c1ccccc1)c1ccccc1)C(O)=O
Show InChI InChI=1S/C16H17NO2S/c17-14(16(18)19)11-20-15(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,14-15H,11,17H2,(H,18,19)/t14-/m0/s1
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n/an/a>6.30E+4n/an/an/an/an/an/a



University of Shizuoka

Curated by ChEMBL


Assay Description
Inhibition of Eg5 assessed as inhibition ATP hydrolysis by ATPase assay


Bioorg Med Chem Lett 17: 3921-4 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.101
BindingDB Entry DOI: 10.7270/Q2542N8R
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Kinesin Spindle Protein Eg5


(Homo sapiens)
BDBM23791
PNG
(Triphenylmethyl-containing compound, 20 | tripheny...)
Show SMILES SC(c1ccccc1)(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C19H16S/c20-19(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15,20H
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n/an/an/an/an/an/an/a6.922



Institut de Biologie Structurale



Assay Description
The microtubule-activated ATPase rates were measured using the pyruvate kinase/lactate dehydrogenase-linked assay. To optimize the signal for basal E...


J Med Chem 51: 1115-25 (2008)


Article DOI: 10.1021/jm070606z
BindingDB Entry DOI: 10.7270/Q2DJ5CXD
More data for this
Ligand-Target Pair
Kinesin Spindle Protein Eg5


(Homo sapiens)
BDBM23782
PNG
((chlorodiphenylmethyl)benzene | Triphenylmethyl-co...)
Show SMILES ClC(c1ccccc1)(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C19H15Cl/c20-19(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15H
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n/an/an/an/an/an/an/a6.922



Institut de Biologie Structurale



Assay Description
The microtubule-activated ATPase rates were measured using the pyruvate kinase/lactate dehydrogenase-linked assay. To optimize the signal for basal E...


J Med Chem 51: 1115-25 (2008)


Article DOI: 10.1021/jm070606z
BindingDB Entry DOI: 10.7270/Q2DJ5CXD
More data for this
Ligand-Target Pair
Kinesin Spindle Protein Eg5


(Homo sapiens)
BDBM23773
PNG
((2R)-2-amino-3-[(diphenylmethyl)sulfanyl]propanoic...)
Show SMILES N[C@@H](CSC(c1ccccc1)c1ccccc1)C(O)=O
Show InChI InChI=1S/C16H17NO2S/c17-14(16(18)19)11-20-15(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,14-15H,11,17H2,(H,18,19)/t14-/m0/s1
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n/an/an/an/an/an/an/a6.922



Institut de Biologie Structurale



Assay Description
The microtubule-activated ATPase rates were measured using the pyruvate kinase/lactate dehydrogenase-linked assay. To optimize the signal for basal E...


J Med Chem 51: 1115-25 (2008)


Article DOI: 10.1021/jm070606z
BindingDB Entry DOI: 10.7270/Q2DJ5CXD
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Kinesin Spindle Protein Eg5


(Homo sapiens)
BDBM23784
PNG
(CHEMBL118166 | Triphenylmethyl-containing compound...)
Show SMILES OC(c1ccccc1)(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C19H16O/c20-19(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15,20H
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Article
PubMed
n/an/an/an/an/an/an/a6.922



Institut de Biologie Structurale



Assay Description
The microtubule-activated ATPase rates were measured using the pyruvate kinase/lactate dehydrogenase-linked assay. To optimize the signal for basal E...


J Med Chem 51: 1115-25 (2008)


Article DOI: 10.1021/jm070606z
BindingDB Entry DOI: 10.7270/Q2DJ5CXD
More data for this
Ligand-Target Pair
Kinesin Spindle Protein Eg5


(Homo sapiens)
BDBM23788
PNG
((1,1-diphenylpropyl)benzene | Triphenylmethyl-cont...)
Show SMILES CCC(c1ccccc1)(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C21H20/c1-2-21(18-12-6-3-7-13-18,19-14-8-4-9-15-19)20-16-10-5-11-17-20/h3-17H,2H2,1H3
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PubMed
n/an/an/an/an/an/an/a6.922



Institut de Biologie Structurale



Assay Description
The microtubule-activated ATPase rates were measured using the pyruvate kinase/lactate dehydrogenase-linked assay. To optimize the signal for basal E...


J Med Chem 51: 1115-25 (2008)


Article DOI: 10.1021/jm070606z
BindingDB Entry DOI: 10.7270/Q2DJ5CXD
More data for this
Ligand-Target Pair
Kinesin Spindle Protein Eg5


(Homo sapiens)
BDBM23786
PNG
(Triphenylmethyl-containing compound, 15 | tripheny...)
Show SMILES NC(c1ccccc1)(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C19H17N/c20-19(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15H,20H2
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Article
PubMed
n/an/an/an/an/an/an/a6.922



Institut de Biologie Structurale



Assay Description
The microtubule-activated ATPase rates were measured using the pyruvate kinase/lactate dehydrogenase-linked assay. To optimize the signal for basal E...


J Med Chem 51: 1115-25 (2008)


Article DOI: 10.1021/jm070606z
BindingDB Entry DOI: 10.7270/Q2DJ5CXD
More data for this
Ligand-Target Pair
Kinesin Spindle Protein Eg5


(Homo sapiens)
BDBM23787
PNG
((1,1-diphenylethyl)benzene | Triphenylmethyl-conta...)
Show SMILES CC(c1ccccc1)(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C20H18/c1-20(17-11-5-2-6-12-17,18-13-7-3-8-14-18)19-15-9-4-10-16-19/h2-16H,1H3
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Article
PubMed
n/an/an/an/an/an/an/a6.922



Institut de Biologie Structurale



Assay Description
The microtubule-activated ATPase rates were measured using the pyruvate kinase/lactate dehydrogenase-linked assay. To optimize the signal for basal E...


J Med Chem 51: 1115-25 (2008)


Article DOI: 10.1021/jm070606z
BindingDB Entry DOI: 10.7270/Q2DJ5CXD
More data for this
Ligand-Target Pair
Kinesin Spindle Protein Eg5


(Homo sapiens)
BDBM23785
PNG
((methoxydiphenylmethyl)benzene | Triphenylmethyl-c...)
Show SMILES COC(c1ccccc1)(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C20H18O/c1-21-20(17-11-5-2-6-12-17,18-13-7-3-8-14-18)19-15-9-4-10-16-19/h2-16H,1H3
PDB
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PC cid
PC sid
UniChem

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Article
PubMed
n/an/an/an/an/an/an/a6.922



Institut de Biologie Structurale



Assay Description
The microtubule-activated ATPase rates were measured using the pyruvate kinase/lactate dehydrogenase-linked assay. To optimize the signal for basal E...


J Med Chem 51: 1115-25 (2008)


Article DOI: 10.1021/jm070606z
BindingDB Entry DOI: 10.7270/Q2DJ5CXD
More data for this
Ligand-Target Pair