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BDBM50293756 2-(4-(methylthio)phenylamino)-1-(2-(trifluoromethyl)benzyl)-1H-benzo[d]imidazole-5-carboxamide::CHEMBL561696::KSP Inhibitor, 4a

SMILES: CSc1ccc(Nc2nc3cc(ccc3n2Cc2ccccc2C(F)(F)F)C(N)=O)cc1

InChI Key: InChIKey=LDIUIXFIAWISPB-UHFFFAOYSA-N

Data: 8 IC50  1 Kd

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 9 hits for monomerid = 50293756   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
kinesin spindle protein


(Homo sapiens (Human))
BDBM50293756
PNG
(2-(4-(methylthio)phenylamino)-1-(2-(trifluoromethy...)
Show SMILES CSc1ccc(Nc2nc3cc(ccc3n2Cc2ccccc2C(F)(F)F)C(N)=O)cc1
Show InChI InChI=1S/C23H19F3N4OS/c1-32-17-9-7-16(8-10-17)28-22-29-19-12-14(21(27)31)6-11-20(19)30(22)13-15-4-2-3-5-18(15)23(24,25)26/h2-12H,13H2,1H3,(H2,27,31)(H,28,29)
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n/an/an/a 2.00E+3n/an/an/an/an/a



Merck Research Laboratories



Assay Description
Binding assay using temperature-dependent circular dichroism (TdCD). In TdCD, the loss of protein secondary structure was monitored as a function of...


Biochemistry 49: 8350-8 (2010)


Article DOI: 10.1021/bi1005283
More data for this
Ligand-Target Pair
Kinesin-like protein 1


(Homo sapiens (Human))
BDBM50293756
PNG
(2-(4-(methylthio)phenylamino)-1-(2-(trifluoromethy...)
Show SMILES CSc1ccc(Nc2nc3cc(ccc3n2Cc2ccccc2C(F)(F)F)C(N)=O)cc1
Show InChI InChI=1S/C23H19F3N4OS/c1-32-17-9-7-16(8-10-17)28-22-29-19-12-14(21(27)31)6-11-20(19)30(22)13-15-4-2-3-5-18(15)23(24,25)26/h2-12H,13H2,1H3,(H2,27,31)(H,28,29)
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n/an/a 520n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human kinesin spindle protein by endpoint assay


Bioorg Med Chem Lett 19: 3405-9 (2009)


Article DOI: 10.1016/j.bmcl.2009.05.040
More data for this
Ligand-Target Pair
Kinesin-like protein KIF3B


(Homo sapiens (Human))
BDBM50293756
PNG
(2-(4-(methylthio)phenylamino)-1-(2-(trifluoromethy...)
Show SMILES CSc1ccc(Nc2nc3cc(ccc3n2Cc2ccccc2C(F)(F)F)C(N)=O)cc1
Show InChI InChI=1S/C23H19F3N4OS/c1-32-17-9-7-16(8-10-17)28-22-29-19-12-14(21(27)31)6-11-20(19)30(22)13-15-4-2-3-5-18(15)23(24,25)26/h2-12H,13H2,1H3,(H2,27,31)(H,28,29)
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n/an/a>5.00E+4n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Kif3B


Bioorg Med Chem Lett 19: 3405-9 (2009)


Article DOI: 10.1016/j.bmcl.2009.05.040
More data for this
Ligand-Target Pair
Kinesin heavy chain isoform 5A


(Homo sapiens (Human))
BDBM50293756
PNG
(2-(4-(methylthio)phenylamino)-1-(2-(trifluoromethy...)
Show SMILES CSc1ccc(Nc2nc3cc(ccc3n2Cc2ccccc2C(F)(F)F)C(N)=O)cc1
Show InChI InChI=1S/C23H19F3N4OS/c1-32-17-9-7-16(8-10-17)28-22-29-19-12-14(21(27)31)6-11-20(19)30(22)13-15-4-2-3-5-18(15)23(24,25)26/h2-12H,13H2,1H3,(H2,27,31)(H,28,29)
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n/an/a>5.00E+4n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of nKHC


Bioorg Med Chem Lett 19: 3405-9 (2009)


Article DOI: 10.1016/j.bmcl.2009.05.040
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50293756
PNG
(2-(4-(methylthio)phenylamino)-1-(2-(trifluoromethy...)
Show SMILES CSc1ccc(Nc2nc3cc(ccc3n2Cc2ccccc2C(F)(F)F)C(N)=O)cc1
Show InChI InChI=1S/C23H19F3N4OS/c1-32-17-9-7-16(8-10-17)28-22-29-19-12-14(21(27)31)6-11-20(19)30(22)13-15-4-2-3-5-18(15)23(24,25)26/h2-12H,13H2,1H3,(H2,27,31)(H,28,29)
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n/an/a>7.00E+3n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 preincubated with compound


Bioorg Med Chem Lett 19: 3405-9 (2009)


Article DOI: 10.1016/j.bmcl.2009.05.040
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50293756
PNG
(2-(4-(methylthio)phenylamino)-1-(2-(trifluoromethy...)
Show SMILES CSc1ccc(Nc2nc3cc(ccc3n2Cc2ccccc2C(F)(F)F)C(N)=O)cc1
Show InChI InChI=1S/C23H19F3N4OS/c1-32-17-9-7-16(8-10-17)28-22-29-19-12-14(21(27)31)6-11-20(19)30(22)13-15-4-2-3-5-18(15)23(24,25)26/h2-12H,13H2,1H3,(H2,27,31)(H,28,29)
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n/an/a>3.00E+4n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 coincubated with compound


Bioorg Med Chem Lett 19: 3405-9 (2009)


Article DOI: 10.1016/j.bmcl.2009.05.040
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50293756
PNG
(2-(4-(methylthio)phenylamino)-1-(2-(trifluoromethy...)
Show SMILES CSc1ccc(Nc2nc3cc(ccc3n2Cc2ccccc2C(F)(F)F)C(N)=O)cc1
Show InChI InChI=1S/C23H19F3N4OS/c1-32-17-9-7-16(8-10-17)28-22-29-19-12-14(21(27)31)6-11-20(19)30(22)13-15-4-2-3-5-18(15)23(24,25)26/h2-12H,13H2,1H3,(H2,27,31)(H,28,29)
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n/an/a 1.40E+4n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 coincubated with compound


Bioorg Med Chem Lett 19: 3405-9 (2009)


Article DOI: 10.1016/j.bmcl.2009.05.040
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50293756
PNG
(2-(4-(methylthio)phenylamino)-1-(2-(trifluoromethy...)
Show SMILES CSc1ccc(Nc2nc3cc(ccc3n2Cc2ccccc2C(F)(F)F)C(N)=O)cc1
Show InChI InChI=1S/C23H19F3N4OS/c1-32-17-9-7-16(8-10-17)28-22-29-19-12-14(21(27)31)6-11-20(19)30(22)13-15-4-2-3-5-18(15)23(24,25)26/h2-12H,13H2,1H3,(H2,27,31)(H,28,29)
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n/an/a>1.50E+4n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 preincubated with compound


Bioorg Med Chem Lett 19: 3405-9 (2009)


Article DOI: 10.1016/j.bmcl.2009.05.040
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50293756
PNG
(2-(4-(methylthio)phenylamino)-1-(2-(trifluoromethy...)
Show SMILES CSc1ccc(Nc2nc3cc(ccc3n2Cc2ccccc2C(F)(F)F)C(N)=O)cc1
Show InChI InChI=1S/C23H19F3N4OS/c1-32-17-9-7-16(8-10-17)28-22-29-19-12-14(21(27)31)6-11-20(19)30(22)13-15-4-2-3-5-18(15)23(24,25)26/h2-12H,13H2,1H3,(H2,27,31)(H,28,29)
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n/an/a>3.00E+4n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 coincubated with compound


Bioorg Med Chem Lett 19: 3405-9 (2009)


Article DOI: 10.1016/j.bmcl.2009.05.040
More data for this
Ligand-Target Pair