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BDBM50206860 CHEMBL3974799

SMILES: Cc1cc(Nc2cc(C)c(C#N)c(NCCOc3ccccc3Cl)n2)n[nH]1

InChI Key: InChIKey=HELPFLHLGBGMOS-UHFFFAOYSA-N

Data: 1 KI  5 IC50

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 6 hits for monomerid = 50206860   
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
Aurora kinase A


(Homo sapiens (Human))
BDBM50206860
PNG
(CHEMBL3974799)
Show SMILES Cc1cc(Nc2cc(C)c(C#N)c(NCCOc3ccccc3Cl)n2)n[nH]1
Show InChI InChI=1S/C19H19ClN6O/c1-12-9-17(23-18-10-13(2)25-26-18)24-19(14(12)11-21)22-7-8-27-16-6-4-3-5-15(16)20/h3-6,9-10H,7-8H2,1-2H3,(H3,22,23,24,25,26)
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1n/an/an/an/an/an/an/an/a



CXS Corporation

Curated by ChEMBL


Assay Description
Inhibition of recombinant Aurora A kinase derived from human Hela cells using kemptide as substrate in presence of [c-32P]ATP


Bioorg Med Chem Lett 26: 5860-5862 (2016)


Article DOI: 10.1016/j.bmcl.2016.11.020
BindingDB Entry DOI: 10.7270/Q2WS8W80
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50206860
PNG
(CHEMBL3974799)
Show SMILES Cc1cc(Nc2cc(C)c(C#N)c(NCCOc3ccccc3Cl)n2)n[nH]1
Show InChI InChI=1S/C19H19ClN6O/c1-12-9-17(23-18-10-13(2)25-26-18)24-19(14(12)11-21)22-7-8-27-16-6-4-3-5-15(16)20/h3-6,9-10H,7-8H2,1-2H3,(H3,22,23,24,25,26)
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n/an/a<200n/an/an/an/an/an/a



CXS Corporation

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 (unknown origin)


Bioorg Med Chem Lett 26: 5860-5862 (2016)


Article DOI: 10.1016/j.bmcl.2016.11.020
BindingDB Entry DOI: 10.7270/Q2WS8W80
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))
BDBM50206860
PNG
(CHEMBL3974799)
Show SMILES Cc1cc(Nc2cc(C)c(C#N)c(NCCOc3ccccc3Cl)n2)n[nH]1
Show InChI InChI=1S/C19H19ClN6O/c1-12-9-17(23-18-10-13(2)25-26-18)24-19(14(12)11-21)22-7-8-27-16-6-4-3-5-15(16)20/h3-6,9-10H,7-8H2,1-2H3,(H3,22,23,24,25,26)
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n/an/a 6.50E+3n/an/an/an/an/an/a



CXS Corporation

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 (unknown origin)


Bioorg Med Chem Lett 26: 5860-5862 (2016)


Article DOI: 10.1016/j.bmcl.2016.11.020
BindingDB Entry DOI: 10.7270/Q2WS8W80
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50206860
PNG
(CHEMBL3974799)
Show SMILES Cc1cc(Nc2cc(C)c(C#N)c(NCCOc3ccccc3Cl)n2)n[nH]1
Show InChI InChI=1S/C19H19ClN6O/c1-12-9-17(23-18-10-13(2)25-26-18)24-19(14(12)11-21)22-7-8-27-16-6-4-3-5-15(16)20/h3-6,9-10H,7-8H2,1-2H3,(H3,22,23,24,25,26)
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n/an/a<400n/an/an/an/an/an/a



CXS Corporation

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19 (unknown origin)


Bioorg Med Chem Lett 26: 5860-5862 (2016)


Article DOI: 10.1016/j.bmcl.2016.11.020
BindingDB Entry DOI: 10.7270/Q2WS8W80
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50206860
PNG
(CHEMBL3974799)
Show SMILES Cc1cc(Nc2cc(C)c(C#N)c(NCCOc3ccccc3Cl)n2)n[nH]1
Show InChI InChI=1S/C19H19ClN6O/c1-12-9-17(23-18-10-13(2)25-26-18)24-19(14(12)11-21)22-7-8-27-16-6-4-3-5-15(16)20/h3-6,9-10H,7-8H2,1-2H3,(H3,22,23,24,25,26)
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n/an/a 1.20E+3n/an/an/an/an/an/a



CXS Corporation

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin)


Bioorg Med Chem Lett 26: 5860-5862 (2016)


Article DOI: 10.1016/j.bmcl.2016.11.020
BindingDB Entry DOI: 10.7270/Q2WS8W80
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (Human))
BDBM50206860
PNG
(CHEMBL3974799)
Show SMILES Cc1cc(Nc2cc(C)c(C#N)c(NCCOc3ccccc3Cl)n2)n[nH]1
Show InChI InChI=1S/C19H19ClN6O/c1-12-9-17(23-18-10-13(2)25-26-18)24-19(14(12)11-21)22-7-8-27-16-6-4-3-5-15(16)20/h3-6,9-10H,7-8H2,1-2H3,(H3,22,23,24,25,26)
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n/an/a 500n/an/an/an/an/an/a



CXS Corporation

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2 (unknown origin)


Bioorg Med Chem Lett 26: 5860-5862 (2016)


Article DOI: 10.1016/j.bmcl.2016.11.020
BindingDB Entry DOI: 10.7270/Q2WS8W80
More data for this
Ligand-Target Pair