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PDB code 2UYM

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 1 hit Enzyme Inhibition Constant Data   
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
Kinesin Spindle Protein Eg5

  (368/368 = 100%)
(Homo sapiens)
BDBM24174
PNG
(3-N,3-N-diethyl-5,5-dimethyl-2-N-(thiophene-2-)-4,...)
Show SMILES CCN(CC)C(=O)c1c(NC(=O)c2cccs2)sc2CCC(C)(C)Cc12
Show InChI InChI=1S/C20H26N2O2S2/c1-5-22(6-2)19(24)16-13-12-20(3,4)10-9-14(13)26-18(16)21-17(23)15-8-7-11-25-15/h7-8,11H,5-6,9-10,12H2,1-4H3,(H,21,23)
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n/an/a 3.10E+3n/an/an/an/a7.022



Kalypsys, Inc.



Assay Description
KSP ATPase activity was determined by measuring production of ADP (ADPQuest Assay, DiscoverX). Raw fluorescence data were normalized to negative (DMS...


Bioorg Med Chem Lett 17: 3562-9 (2007)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)

Similar Ligands in BindingDB*

Found 6 hits Enzyme Inhibition Constant Data.   
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
Kinesin Spindle Protein Eg5

  (368/368 = 100%)
(Homo sapiens)
BDBM24170
PNG
(3-N,3-N-diethyl-5-methyl-2-N-(thiophene-2-)-4,5,6,...)
Show SMILES CCN(CC)C(=O)c1c(NC(=O)c2cccs2)sc2CCC(C)Cc12
Show InChI InChI=1/C19H24N2O2S2/c1-4-21(5-2)19(23)16-13-11-12(3)8-9-14(13)25-18(16)20-17(22)15-7-6-10-24-15/h6-7,10,12H,4-5,8-9,11H2,1-3H3,(H,20,22)
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n/an/a 480n/an/an/an/a7.022



Kalypsys, Inc.



Assay Description
KSP ATPase activity was determined by measuring production of ADP (ADPQuest Assay, DiscoverX). Raw fluorescence data were normalized to negative (DMS...


Bioorg Med Chem Lett 17: 3562-9 (2007)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Kinesin Spindle Protein Eg5

  (368/368 = 100%)
(Homo sapiens)
BDBM24152
PNG
(3-N,3-N-diethyl-2-N-(thiophene-2-)-4,5,6,7-tetrahy...)
Show SMILES CCN(CC)C(=O)c1c(NC(=O)c2cccs2)sc2CCCCc12
Show InChI InChI=1S/C18H22N2O2S2/c1-3-20(4-2)18(22)15-12-8-5-6-9-13(12)24-17(15)19-16(21)14-10-7-11-23-14/h7,10-11H,3-6,8-9H2,1-2H3,(H,19,21)
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n/an/a 1.70E+3n/an/an/an/a7.022



Kalypsys, Inc.



Assay Description
KSP ATPase activity was determined by measuring production of ADP (ADPQuest Assay, DiscoverX). Raw fluorescence data were normalized to negative (DMS...


Bioorg Med Chem Lett 17: 3562-9 (2007)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Kinesin Spindle Protein Eg5

  (368/368 = 100%)
(Homo sapiens)
BDBM24163
PNG
(3-N,3-N-dimethyl-2-N-(thiophene-2-)-4,5,6,7-tetrah...)
Show SMILES CN(C)C(=O)c1c(NC(=O)c2cccs2)sc2CCCCc12
Show InChI InChI=1S/C16H18N2O2S2/c1-18(2)16(20)13-10-6-3-4-7-11(10)22-15(13)17-14(19)12-8-5-9-21-12/h5,8-9H,3-4,6-7H2,1-2H3,(H,17,19)
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Article
PubMed
n/an/a 6.00E+3n/an/an/an/a7.022



Kalypsys, Inc.



Assay Description
KSP ATPase activity was determined by measuring production of ADP (ADPQuest Assay, DiscoverX). Raw fluorescence data were normalized to negative (DMS...


Bioorg Med Chem Lett 17: 3562-9 (2007)

More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Kinesin Spindle Protein Eg5

  (368/368 = 100%)
(Homo sapiens)
BDBM24150
PNG
(3-N,3-N-diethyl-4,5-dimethyl-2-N-(thiophene-2-)thi...)
Show SMILES CCN(CC)C(=O)c1c(C)c(C)sc1NC(=O)c1cccs1
Show InChI InChI=1S/C16H20N2O2S2/c1-5-18(6-2)16(20)13-10(3)11(4)22-15(13)17-14(19)12-8-7-9-21-12/h7-9H,5-6H2,1-4H3,(H,17,19)
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n/an/a 2.30E+4n/an/an/an/a7.022



Kalypsys, Inc.



Assay Description
KSP ATPase activity was determined by measuring production of ADP (ADPQuest Assay, DiscoverX). Raw fluorescence data were normalized to negative (DMS...


Bioorg Med Chem Lett 17: 3562-9 (2007)

More data for this
Ligand-Target Pair
Kinesin Spindle Protein Eg5

  (368/368 = 100%)
(Homo sapiens)
BDBM24162
PNG
(2-N-(thiophene-2-)-4,5,6,7-tetrahydro-1-benzothiop...)
Show SMILES NC(=O)c1c(NC(=O)c2cccs2)sc2CCCCc12
Show InChI InChI=1S/C14H14N2O2S2/c15-12(17)11-8-4-1-2-5-9(8)20-14(11)16-13(18)10-6-3-7-19-10/h3,6-7H,1-2,4-5H2,(H2,15,17)(H,16,18)
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Article
PubMed
n/an/a>1.00E+5n/an/an/an/a7.022



Kalypsys, Inc.



Assay Description
KSP ATPase activity was determined by measuring production of ADP (ADPQuest Assay, DiscoverX). Raw fluorescence data were normalized to negative (DMS...


Bioorg Med Chem Lett 17: 3562-9 (2007)

More data for this
Ligand-Target Pair
Kinesin Spindle Protein Eg5

  (368/368 = 100%)
(Homo sapiens)
BDBM24149
PNG
(3-N,3-N-diethyl-2-N-(thiophene-2-)thiophene-2,3-di...)
Show SMILES CCN(CC)C(=O)c1ccsc1NC(=O)c1cccs1
Show InChI InChI=1S/C14H16N2O2S2/c1-3-16(4-2)14(18)10-7-9-20-13(10)15-12(17)11-6-5-8-19-11/h5-9H,3-4H2,1-2H3,(H,15,17)
PDB
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Article
PubMed
n/an/a>1.00E+5n/an/an/an/a7.022



Kalypsys, Inc.



Assay Description
KSP ATPase activity was determined by measuring production of ADP (ADPQuest Assay, DiscoverX). Raw fluorescence data were normalized to negative (DMS...


Bioorg Med Chem Lett 17: 3562-9 (2007)

More data for this
Ligand-Target Pair

Search BindingMOAD for More Affinity Data:

* indicates data uncertainty>20%
* 0.9 Tanimoto similarity
Identities from BLAST output