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PDB code 2IEH

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 4 hits Enzyme Inhibition Constant Data   
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
Kinesin-like protein 1

  (367/367 = 100%)
(Homo sapiens)
BDBM50260279
PNG
((R)-(4-(3-hydroxyphenyl)-1,6-dimethyl-2-thioxo-1,2...)
Show SMILES CN1C(=S)N[C@@H](C(C(=O)c2ccccc2)=C1C)c1cccc(O)c1
Show InChI InChI=1S/C19H18N2O2S/c1-12-16(18(23)13-7-4-3-5-8-13)17(20-19(24)21(12)2)14-9-6-10-15(22)11-14/h3-11,17,22H,1-2H3,(H,20,24)/t17-/m1/s1
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n/an/a 110n/an/an/an/an/an/a



Cairo University

Curated by ChEMBL


Assay Description
Inhibition of Eg5 basal ATPase activity (unknown origin)


Eur J Med Chem 62: 614-31 (2013)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Kinesin-like protein 1

  (367/367 = 100%)
(Homo sapiens)
BDBM50260279
PNG
((R)-(4-(3-hydroxyphenyl)-1,6-dimethyl-2-thioxo-1,2...)
Show SMILES CN1C(=S)N[C@@H](C(C(=O)c2ccccc2)=C1C)c1cccc(O)c1
Show InChI InChI=1S/C19H18N2O2S/c1-12-16(18(23)13-7-4-3-5-8-13)17(20-19(24)21(12)2)14-9-6-10-15(22)11-14/h3-11,17,22H,1-2H3,(H,20,24)/t17-/m1/s1
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n/an/a 110n/an/an/an/an/an/a



CNRS-Commissariat à l'Energie Atomique-Université Joseph Fourier

Curated by ChEMBL


Assay Description
Inhibition of basal ATPase activity of human Eg5


J Biol Chem 282: 9740-7 (2007)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Kinesin-like protein 1

  (367/367 = 100%)
(Homo sapiens)
BDBM50260279
PNG
((R)-(4-(3-hydroxyphenyl)-1,6-dimethyl-2-thioxo-1,2...)
Show SMILES CN1C(=S)N[C@@H](C(C(=O)c2ccccc2)=C1C)c1cccc(O)c1
Show InChI InChI=1S/C19H18N2O2S/c1-12-16(18(23)13-7-4-3-5-8-13)17(20-19(24)21(12)2)14-9-6-10-15(22)11-14/h3-11,17,22H,1-2H3,(H,20,24)/t17-/m1/s1
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n/an/a 150n/an/an/an/an/an/a



CNRS-Commissariat à l'Energie Atomique-Université Joseph Fourier

Curated by ChEMBL


Assay Description
Inhibition of microtubule-stimulated human Eg5 ATPase activity


J Biol Chem 282: 9740-7 (2007)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Kinesin-like protein 1

  (367/367 = 100%)
(Homo sapiens)
BDBM50260279
PNG
((R)-(4-(3-hydroxyphenyl)-1,6-dimethyl-2-thioxo-1,2...)
Show SMILES CN1C(=S)N[C@@H](C(C(=O)c2ccccc2)=C1C)c1cccc(O)c1
Show InChI InChI=1S/C19H18N2O2S/c1-12-16(18(23)13-7-4-3-5-8-13)17(20-19(24)21(12)2)14-9-6-10-15(22)11-14/h3-11,17,22H,1-2H3,(H,20,24)/t17-/m1/s1
PDB
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n/an/a 150n/an/an/an/an/an/a



Cairo University

Curated by ChEMBL


Assay Description
Inhibition of Eg5 assessed as inhibition of microtubule-induced ATPase activity (unknown origin)


Eur J Med Chem 62: 614-31 (2013)

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

Search BindingMOAD for More Affinity Data:

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