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PDB code 2FME

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 4 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)
BDBM24127
PNG
((4R)-4-(3-hydroxyphenyl)-N,N,7,8-tetramethyl-1,2,3...)
Show SMILES CN(C)C(=O)N1C[C@H](c2cccc(O)c2)c2ccc(C)c(C)c2C1 |r|
Show InChI InChI=1/C20H24N2O2/c1-13-8-9-17-18(14(13)2)11-22(20(24)21(3)4)12-19(17)15-6-5-7-16(23)10-15/h5-10,19,23H,11-12H2,1-4H3/t19-/s2
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n/an/a 104n/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).


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

  (368/368 = 100%)
(Homo sapiens)
BDBM24127
PNG
((4R)-4-(3-hydroxyphenyl)-N,N,7,8-tetramethyl-1,2,3...)
Show SMILES CN(C)C(=O)N1C[C@H](c2cccc(O)c2)c2ccc(C)c(C)c2C1 |r|
Show InChI InChI=1/C20H24N2O2/c1-13-8-9-17-18(14(13)2)11-22(20(24)21(3)4)12-19(17)15-6-5-7-16(23)10-15/h5-10,19,23H,11-12H2,1-4H3/t19-/s2
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n/an/a 104n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of KSP


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

  (368/368 = 100%)
(Homo sapiens)
BDBM24127
PNG
((4R)-4-(3-hydroxyphenyl)-N,N,7,8-tetramethyl-1,2,3...)
Show SMILES CN(C)C(=O)N1C[C@H](c2cccc(O)c2)c2ccc(C)c(C)c2C1 |r|
Show InChI InChI=1/C20H24N2O2/c1-13-8-9-17-18(14(13)2)11-22(20(24)21(3)4)12-19(17)15-6-5-7-16(23)10-15/h5-10,19,23H,11-12H2,1-4H3/t19-/s2
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n/an/a 306n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of KSP


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

  (368/368 = 100%)
(Homo sapiens)
BDBM24128
PNG
(4-(3-hydroxyphenyl)-N,N,7,8-tetramethyl-1,2,3,4-te...)
Show SMILES CN(C)C(=O)N1CC(c2cccc(O)c2)c2ccc(C)c(C)c2C1
Show InChI InChI=1/C20H24N2O2/c1-13-8-9-17-18(14(13)2)11-22(20(24)21(3)4)12-19(17)15-6-5-7-16(23)10-15/h5-10,19,23H,11-12H2,1-4H3
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n/an/a 306n/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).


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

Similar Ligands in BindingDB*

Found 10 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)
BDBM24128
PNG
(4-(3-hydroxyphenyl)-N,N,7,8-tetramethyl-1,2,3,4-te...)
Show SMILES CN(C)C(=O)N1CC(c2cccc(O)c2)c2ccc(C)c(C)c2C1
Show InChI InChI=1/C20H24N2O2/c1-13-8-9-17-18(14(13)2)11-22(20(24)21(3)4)12-19(17)15-6-5-7-16(23)10-15/h5-10,19,23H,11-12H2,1-4H3
PDB
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PubMed
n/an/a 306n/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).


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

  (368/368 = 100%)
(Homo sapiens)
BDBM24137
PNG
(4-(3-hydroxyphenyl)-N,N,7-trimethyl-1,2,3,4-tetrah...)
Show SMILES CN(C)C(=O)N1CC(c2cccc(O)c2)c2ccc(C)cc2C1
Show InChI InChI=1/C19H22N2O2/c1-13-7-8-17-15(9-13)11-21(19(23)20(2)3)12-18(17)14-5-4-6-16(22)10-14/h4-10,18,22H,11-12H2,1-3H3
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Article
PubMed
n/an/a 595n/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).


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

  (368/368 = 100%)
(Homo sapiens)
BDBM24123
PNG
(N,N,7,8-tetramethyl-4-phenyl-1,2,3,4-tetrahydroiso...)
Show SMILES CN(C)C(=O)N1CC(c2ccccc2)c2ccc(C)c(C)c2C1
Show InChI InChI=1/C20H24N2O/c1-14-10-11-17-18(15(14)2)12-22(20(23)21(3)4)13-19(17)16-8-6-5-7-9-16/h5-11,19H,12-13H2,1-4H3
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PubMed
n/an/a 2.75E+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).


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

  (368/368 = 100%)
(Homo sapiens)
BDBM24142
PNG
(4-(3-hydroxyphenyl)-N,N,8-trimethyl-1,2,3,4-tetrah...)
Show SMILES CN(C)C(=O)N1CC(c2cccc(O)c2)c2cccc(C)c2C1
Show InChI InChI=1/C19H22N2O2/c1-13-6-4-9-16-17(13)11-21(19(23)20(2)3)12-18(16)14-7-5-8-15(22)10-14/h4-10,18,22H,11-12H2,1-3H3
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PubMed
n/an/a 4.71E+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).


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Kinesin-like protein 1

  (368/368 = 100%)
(Homo sapiens)
BDBM24105
PNG
(7,8-dimethyl-4-phenyl-1,2,3,4-tetrahydroisoquinoli...)
Show SMILES Cc1ccc2C(CNCc2c1C)c1ccccc1
Show InChI InChI=1/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
PDB
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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


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

  (368/368 = 100%)
(Homo sapiens)
BDBM24105
PNG
(7,8-dimethyl-4-phenyl-1,2,3,4-tetrahydroisoquinoli...)
Show SMILES Cc1ccc2C(CNCc2c1C)c1ccccc1
Show InChI InChI=1/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
PDB
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PubMed
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).


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

  (368/368 = 100%)
(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=1/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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PubMed
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).


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

  (368/368 = 100%)
(Homo sapiens)
BDBM24132
PNG
(4-(3-hydroxyphenyl)-N,N-dimethyl-1,2,3,4-tetrahydr...)
Show SMILES CN(C)C(=O)N1CC(c2cccc(O)c2)c2ccccc2C1
Show InChI InChI=1/C18H20N2O2/c1-19(2)18(22)20-11-14-6-3-4-9-16(14)17(12-20)13-7-5-8-15(21)10-13/h3-10,17,21H,11-12H2,1-2H3
PDB
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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).


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

  (368/368 = 100%)
(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=1/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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PubMed
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).


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

  (368/368 = 100%)
(Homo sapiens)
BDBM24122
PNG
(N,7,8-trimethyl-4-phenyl-1,2,3,4-tetrahydroisoquin...)
Show SMILES CNC(=O)N1CC(c2ccccc2)c2ccc(C)c(C)c2C1
Show InChI InChI=1/C19H22N2O/c1-13-9-10-16-17(14(13)2)11-21(19(22)20-3)12-18(16)15-7-5-4-6-8-15/h4-10,18H,11-12H2,1-3H3,(H,20,22)
PDB
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PubMed
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).


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (docked)

Search BindingMOAD for More Affinity Data:

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