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BDBM50453821 CHEMBL4206831

SMILES: CCC(=O)Nc1ccc(cc1)C(=O)Nc1ccc(Nc2ncc3N(C)C(=O)c4cc(C)ccc4N(C)c3n2)cc1

InChI Key: InChIKey=KGXBCWANASZZQG-UHFFFAOYSA-N

Data: 6 IC50  2 EC50

PDB links: 1 PDB ID matches this monomer.

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 8 hits for monomerid = 50453821   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Aurora kinase A/Targeting protein for Xklp2


(Homo sapiens (Human))
BDBM50453821
PNG
(CHEMBL4206831)
Show SMILES CCC(=O)Nc1ccc(cc1)C(=O)Nc1ccc(Nc2ncc3N(C)C(=O)c4cc(C)ccc4N(C)c3n2)cc1
Show InChI InChI=1S/C30H29N7O3/c1-5-26(38)32-20-9-7-19(8-10-20)28(39)33-21-11-13-22(14-12-21)34-30-31-17-25-27(35-30)36(3)24-15-6-18(2)16-23(24)29(40)37(25)4/h6-17H,5H2,1-4H3,(H,32,38)(H,33,39)(H,31,34,35)
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n/an/a 52n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of recombinant full length His-tagged human Aurora A expressed in baculovirus expression system by Z'LYTE assay


Bioorg Med Chem Lett 27: 4405-4408 (2017)


Article DOI: 10.1016/j.bmcl.2017.08.016
BindingDB Entry DOI: 10.7270/Q2WQ06CB
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aurora kinase B


(Homo sapiens (Human))
BDBM50453821
PNG
(CHEMBL4206831)
Show SMILES CCC(=O)Nc1ccc(cc1)C(=O)Nc1ccc(Nc2ncc3N(C)C(=O)c4cc(C)ccc4N(C)c3n2)cc1
Show InChI InChI=1S/C30H29N7O3/c1-5-26(38)32-20-9-7-19(8-10-20)28(39)33-21-11-13-22(14-12-21)34-30-31-17-25-27(35-30)36(3)24-15-6-18(2)16-23(24)29(40)37(25)4/h6-17H,5H2,1-4H3,(H,32,38)(H,33,39)(H,31,34,35)
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n/an/a 41n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of recombinant full length His-tagged human Aurora B expressed in baculovirus expression system by Z'LYTE assay


Bioorg Med Chem Lett 27: 4405-4408 (2017)


Article DOI: 10.1016/j.bmcl.2017.08.016
BindingDB Entry DOI: 10.7270/Q2WQ06CB
More data for this
Ligand-Target Pair
Aurora kinase A/Targeting protein for Xklp2


(Homo sapiens (Human))
BDBM50453821
PNG
(CHEMBL4206831)
Show SMILES CCC(=O)Nc1ccc(cc1)C(=O)Nc1ccc(Nc2ncc3N(C)C(=O)c4cc(C)ccc4N(C)c3n2)cc1
Show InChI InChI=1S/C30H29N7O3/c1-5-26(38)32-20-9-7-19(8-10-20)28(39)33-21-11-13-22(14-12-21)34-30-31-17-25-27(35-30)36(3)24-15-6-18(2)16-23(24)29(40)37(25)4/h6-17H,5H2,1-4H3,(H,32,38)(H,33,39)(H,31,34,35)
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n/an/an/an/a 38n/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of Aurora A auto-phosphorylation in human HCT116 cells after 4 hrs by Western blot analysis


Bioorg Med Chem Lett 27: 4405-4408 (2017)


Article DOI: 10.1016/j.bmcl.2017.08.016
BindingDB Entry DOI: 10.7270/Q2WQ06CB
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase PLK4


(Homo sapiens (Human))
BDBM50453821
PNG
(CHEMBL4206831)
Show SMILES CCC(=O)Nc1ccc(cc1)C(=O)Nc1ccc(Nc2ncc3N(C)C(=O)c4cc(C)ccc4N(C)c3n2)cc1
Show InChI InChI=1S/C30H29N7O3/c1-5-26(38)32-20-9-7-19(8-10-20)28(39)33-21-11-13-22(14-12-21)34-30-31-17-25-27(35-30)36(3)24-15-6-18(2)16-23(24)29(40)37(25)4/h6-17H,5H2,1-4H3,(H,32,38)(H,33,39)(H,31,34,35)
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n/an/a 82n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged human PLK4 (1 to 836 residues) by Lanthascreen binding assay


Bioorg Med Chem Lett 27: 4405-4408 (2017)


Article DOI: 10.1016/j.bmcl.2017.08.016
BindingDB Entry DOI: 10.7270/Q2WQ06CB
More data for this
Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2 (LRRK2)


(Homo sapiens (Human))
BDBM50453821
PNG
(CHEMBL4206831)
Show SMILES CCC(=O)Nc1ccc(cc1)C(=O)Nc1ccc(Nc2ncc3N(C)C(=O)c4cc(C)ccc4N(C)c3n2)cc1
Show InChI InChI=1S/C30H29N7O3/c1-5-26(38)32-20-9-7-19(8-10-20)28(39)33-21-11-13-22(14-12-21)34-30-31-17-25-27(35-30)36(3)24-15-6-18(2)16-23(24)29(40)37(25)4/h6-17H,5H2,1-4H3,(H,32,38)(H,33,39)(H,31,34,35)
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n/an/a 714n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of recombinant GST-tagged human LRRK2 (970 to 2527 residues) catalytic domain expressed in baculovirus expression system by ADAPTA assay


Bioorg Med Chem Lett 27: 4405-4408 (2017)


Article DOI: 10.1016/j.bmcl.2017.08.016
BindingDB Entry DOI: 10.7270/Q2WQ06CB
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM50453821
PNG
(CHEMBL4206831)
Show SMILES CCC(=O)Nc1ccc(cc1)C(=O)Nc1ccc(Nc2ncc3N(C)C(=O)c4cc(C)ccc4N(C)c3n2)cc1
Show InChI InChI=1S/C30H29N7O3/c1-5-26(38)32-20-9-7-19(8-10-20)28(39)33-21-11-13-22(14-12-21)34-30-31-17-25-27(35-30)36(3)24-15-6-18(2)16-23(24)29(40)37(25)4/h6-17H,5H2,1-4H3,(H,32,38)(H,33,39)(H,31,34,35)
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n/an/a 3.40E+4n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of BRD4 (unknown origin) by AlphaScreen assay


Bioorg Med Chem Lett 27: 4405-4408 (2017)


Article DOI: 10.1016/j.bmcl.2017.08.016
BindingDB Entry DOI: 10.7270/Q2WQ06CB
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Aurora-C


(Homo sapiens (Human))
BDBM50453821
PNG
(CHEMBL4206831)
Show SMILES CCC(=O)Nc1ccc(cc1)C(=O)Nc1ccc(Nc2ncc3N(C)C(=O)c4cc(C)ccc4N(C)c3n2)cc1
Show InChI InChI=1S/C30H29N7O3/c1-5-26(38)32-20-9-7-19(8-10-20)28(39)33-21-11-13-22(14-12-21)34-30-31-17-25-27(35-30)36(3)24-15-6-18(2)16-23(24)29(40)37(25)4/h6-17H,5H2,1-4H3,(H,32,38)(H,33,39)(H,31,34,35)
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n/an/a 53n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of recombinant full length GST-tagged human Aurora C expressed in baculovirus expression system by Z'LYTE assay


Bioorg Med Chem Lett 27: 4405-4408 (2017)


Article DOI: 10.1016/j.bmcl.2017.08.016
BindingDB Entry DOI: 10.7270/Q2WQ06CB
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))
BDBM50453821
PNG
(CHEMBL4206831)
Show SMILES CCC(=O)Nc1ccc(cc1)C(=O)Nc1ccc(Nc2ncc3N(C)C(=O)c4cc(C)ccc4N(C)c3n2)cc1
Show InChI InChI=1S/C30H29N7O3/c1-5-26(38)32-20-9-7-19(8-10-20)28(39)33-21-11-13-22(14-12-21)34-30-31-17-25-27(35-30)36(3)24-15-6-18(2)16-23(24)29(40)37(25)4/h6-17H,5H2,1-4H3,(H,32,38)(H,33,39)(H,31,34,35)
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n/an/an/an/a 11n/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of Aurora B in human HCT116 cells assessed as reduction in histone H3 phosphorylation at S10 residues after 4 hrs by Western blot analysis


Bioorg Med Chem Lett 27: 4405-4408 (2017)


Article DOI: 10.1016/j.bmcl.2017.08.016
BindingDB Entry DOI: 10.7270/Q2WQ06CB
More data for this
Ligand-Target Pair