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SMILES: CN1CCN(CC1)C(=O)c1cn(Cc2cncn2Cc2ccc3OCOc3c2)cc1-c1cccc2ccccc12

InChI Key: InChIKey=HWLBLFBLGGVDBT-UHFFFAOYSA-N

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 5 hits for monomerid = 50106864   
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
Cytochrome P450 3A4


(Homo sapiens (Human))
BDBM50106864
PNG
((1-((1-(benzo[d][1,3]dioxol-5-ylmethyl)-1H-imidazo...)
Show SMILES CN1CCN(CC1)C(=O)c1cn(Cc2cncn2Cc2ccc3OCOc3c2)cc1-c1cccc2ccccc12
Show InChI InChI=1S/C32H31N5O3/c1-34-11-13-36(14-12-34)32(38)29-20-35(19-28(29)27-8-4-6-24-5-2-3-7-26(24)27)18-25-16-33-21-37(25)17-23-9-10-30-31(15-23)40-22-39-30/h2-10,15-16,19-21H,11-14,17-18,22H2,1H3
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Article
PubMed
80n/an/an/an/an/an/an/an/a



LG Life Sciences R&D Center

Curated by ChEMBL


Assay Description
Reversible inhibition of human CYP3A4 in liver microsomes by Dixon and Cornish-Bowden plot analysis


Bioorg Med Chem Lett 22: 3067-71 (2012)


Article DOI: 10.1016/j.bmcl.2012.03.070
BindingDB Entry DOI: 10.7270/Q26974MZ
More data for this
Ligand-Target Pair
Protein farnesyltransferase subunit beta/geranylgeranyltransferase type-1 subunit alpha


(Homo sapiens (Human))
BDBM50106864
PNG
((1-((1-(benzo[d][1,3]dioxol-5-ylmethyl)-1H-imidazo...)
Show SMILES CN1CCN(CC1)C(=O)c1cn(Cc2cncn2Cc2ccc3OCOc3c2)cc1-c1cccc2ccccc12
Show InChI InChI=1S/C32H31N5O3/c1-34-11-13-36(14-12-34)32(38)29-20-35(19-28(29)27-8-4-6-24-5-2-3-7-26(24)27)18-25-16-33-21-37(25)17-23-9-10-30-31(15-23)40-22-39-30/h2-10,15-16,19-21H,11-14,17-18,22H2,1H3
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n/an/a 2.40n/an/an/an/an/an/a



LGCI

Curated by ChEMBL


Assay Description
Inhibition of farnesyltransferase activity against K-Ras


Bioorg Med Chem Lett 11: 3069-72 (2001)


BindingDB Entry DOI: 10.7270/Q2ZW1K7T
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))
BDBM50106864
PNG
((1-((1-(benzo[d][1,3]dioxol-5-ylmethyl)-1H-imidazo...)
Show SMILES CN1CCN(CC1)C(=O)c1cn(Cc2cncn2Cc2ccc3OCOc3c2)cc1-c1cccc2ccccc12
Show InChI InChI=1S/C32H31N5O3/c1-34-11-13-36(14-12-34)32(38)29-20-35(19-28(29)27-8-4-6-24-5-2-3-7-26(24)27)18-25-16-33-21-37(25)17-23-9-10-30-31(15-23)40-22-39-30/h2-10,15-16,19-21H,11-14,17-18,22H2,1H3
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PubMed
n/an/a 140n/an/an/an/an/an/a



LG Life Sciences R&D Center

Curated by ChEMBL


Assay Description
Inhibition of human CYP3A4 in liver microsomes


Bioorg Med Chem Lett 22: 3067-71 (2012)


Article DOI: 10.1016/j.bmcl.2012.03.070
BindingDB Entry DOI: 10.7270/Q26974MZ
More data for this
Ligand-Target Pair
Protein farnesyltransferase subunit beta/geranylgeranyltransferase type-1 subunit alpha


(Homo sapiens (Human))
BDBM50106864
PNG
((1-((1-(benzo[d][1,3]dioxol-5-ylmethyl)-1H-imidazo...)
Show SMILES CN1CCN(CC1)C(=O)c1cn(Cc2cncn2Cc2ccc3OCOc3c2)cc1-c1cccc2ccccc12
Show InChI InChI=1S/C32H31N5O3/c1-34-11-13-36(14-12-34)32(38)29-20-35(19-28(29)27-8-4-6-24-5-2-3-7-26(24)27)18-25-16-33-21-37(25)17-23-9-10-30-31(15-23)40-22-39-30/h2-10,15-16,19-21H,11-14,17-18,22H2,1H3
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n/an/a 0.900n/an/an/an/an/an/a



LGCI

Curated by ChEMBL


Assay Description
Inhibition of farnesyltransferase activity against H-Ras


Bioorg Med Chem Lett 11: 3069-72 (2001)


BindingDB Entry DOI: 10.7270/Q2ZW1K7T
More data for this
Ligand-Target Pair
Geranylgeranyl transferase type-1 subunit beta/Protein farnesyltransferase/geranylgeranyltransferase type-1 subunit alpha


(Homo sapiens (Human))
BDBM50106864
PNG
((1-((1-(benzo[d][1,3]dioxol-5-ylmethyl)-1H-imidazo...)
Show SMILES CN1CCN(CC1)C(=O)c1cn(Cc2cncn2Cc2ccc3OCOc3c2)cc1-c1cccc2ccccc12
Show InChI InChI=1S/C32H31N5O3/c1-34-11-13-36(14-12-34)32(38)29-20-35(19-28(29)27-8-4-6-24-5-2-3-7-26(24)27)18-25-16-33-21-37(25)17-23-9-10-30-31(15-23)40-22-39-30/h2-10,15-16,19-21H,11-14,17-18,22H2,1H3
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PubMed
n/an/a 1.60E+4n/an/an/an/an/an/a



LGCI

Curated by ChEMBL


Assay Description
Inhibition of Geranylgeranyl transferase type I


Bioorg Med Chem Lett 11: 3069-72 (2001)


BindingDB Entry DOI: 10.7270/Q2ZW1K7T
More data for this
Ligand-Target Pair