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BDBM50101929 3-oxo-18-oxa-2,5,9,11-tetraazahexacyclo[17.6.2.22,5.113,17.07,11.022,26]triaconta-1(26),7,9,13(30),14,16,19(27),20,22,24-decaen-16-yl cyanide::3-oxo-18-oxa-2,5,9,11-tetraazahexacyclo[17.6.2.22,5.113,17.07,11.022,26]triaconta-1(26),7,9,13,15,17(30),19(27),20,22,24-decaen-16-yl cyanide::4-{5-[4-(3-Chloro-phenyl)-3-oxo-piperazin-1-ylmethyl]-imidazol-1-ylmethyl}-benzonitrile::CHEMBL52073

SMILES: O=C1CN2CCN1c1cccc3ccc(Oc4cc(Cn5cncc5C2)ccc4C#N)cc13

InChI Key: InChIKey=NLKNPWNNYCYNKB-UHFFFAOYSA-N

Data: 5 IC50  3 EC50

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 = 50101929   
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
Protein Farnesyltransferase (PFT) Chain B


(Homo sapiens (human))
BDBM50101929
PNG
(3-oxo-18-oxa-2,5,9,11-tetraazahexacyclo[17.6.2.22,...)
Show SMILES O=C1CN2CCN1c1cccc3ccc(Oc4cc(Cn5cncc5C2)ccc4C#N)cc13
Show InChI InChI=1S/C26H21N5O2/c27-12-20-5-4-18-10-25(20)33-22-7-6-19-2-1-3-24(23(19)11-22)31-9-8-29(16-26(31)32)15-21-13-28-17-30(21)14-18/h1-7,10-11,13,17H,8-9,14-16H2
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PubMed
n/an/a 0.100n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory activity to reduce the human farnesyltransferase catalyzed incorporation of [3H]-FPP into recombinant Ras-CVIM


Citation and Details
More data for this
Ligand-Target Pair
Protein Farnesyltransferase (PFT) Chain B


(Homo sapiens (human))
BDBM50101929
PNG
(3-oxo-18-oxa-2,5,9,11-tetraazahexacyclo[17.6.2.22,...)
Show SMILES O=C1CN2CCN1c1cccc3ccc(Oc4cc(Cn5cncc5C2)ccc4C#N)cc13
Show InChI InChI=1S/C26H21N5O2/c27-12-20-5-4-18-10-25(20)33-22-7-6-19-2-1-3-24(23(19)11-22)31-9-8-29(16-26(31)32)15-21-13-28-17-30(21)14-18/h1-7,10-11,13,17H,8-9,14-16H2
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PubMed
n/an/a 0.290n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of radiolabeled FTI from Farnesyltransferase in cultured Ha-ras transformed RAT1 cells.


Citation and Details
More data for this
Ligand-Target Pair
Protein Farnesyltransferase (PFT) Chain B


(Homo sapiens (human))
BDBM50101929
PNG
(3-oxo-18-oxa-2,5,9,11-tetraazahexacyclo[17.6.2.22,...)
Show SMILES O=C1CN2CCN1c1cccc3ccc(Oc4cc(Cn5cncc5C2)ccc4C#N)cc13
Show InChI InChI=1S/C26H21N5O2/c27-12-20-5-4-18-10-25(20)33-22-7-6-19-2-1-3-24(23(19)11-22)31-9-8-29(16-26(31)32)15-21-13-28-17-30(21)14-18/h1-7,10-11,13,17H,8-9,14-16H2
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PubMed
n/an/a 0.100n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human Farnesyltransferase -catalyzed incorporation of [3H]-FPP into recombinant Ras-CVIM.


Citation and Details
More data for this
Ligand-Target Pair
GTPase KRas


(Homo sapiens)
BDBM50101929
PNG
(3-oxo-18-oxa-2,5,9,11-tetraazahexacyclo[17.6.2.22,...)
Show SMILES O=C1CN2CCN1c1cccc3ccc(Oc4cc(Cn5cncc5C2)ccc4C#N)cc13
Show InChI InChI=1S/C26H21N5O2/c27-12-20-5-4-18-10-25(20)33-22-7-6-19-2-1-3-24(23(19)11-22)31-9-8-29(16-26(31)32)15-21-13-28-17-30(21)14-18/h1-7,10-11,13,17H,8-9,14-16H2
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Article
PubMed
n/an/an/an/a>1.00E+4n/an/an/an/a



Universite£ de Sherbrooke

Curated by ChEMBL


Assay Description
Inhibition of Ki-Ras


J Med Chem 54: 1961-2004 (2011)

More data for this
Ligand-Target Pair
Protein Farnesyltransferase (PFT) Chain B


(Homo sapiens (human))
BDBM50101929
PNG
(3-oxo-18-oxa-2,5,9,11-tetraazahexacyclo[17.6.2.22,...)
Show SMILES O=C1CN2CCN1c1cccc3ccc(Oc4cc(Cn5cncc5C2)ccc4C#N)cc13
Show InChI InChI=1S/C26H21N5O2/c27-12-20-5-4-18-10-25(20)33-22-7-6-19-2-1-3-24(23(19)11-22)31-9-8-29(16-26(31)32)15-21-13-28-17-30(21)14-18/h1-7,10-11,13,17H,8-9,14-16H2
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Article
PubMed
n/an/a 0.200n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory concentration against farnesyltransferase was determined


J Med Chem 47: 1869-78 (2004)

More data for this
Ligand-Target Pair
DnaJ homolog subfamily A member 1


(Homo sapiens)
BDBM50101929
PNG
(3-oxo-18-oxa-2,5,9,11-tetraazahexacyclo[17.6.2.22,...)
Show SMILES O=C1CN2CCN1c1cccc3ccc(Oc4cc(Cn5cncc5C2)ccc4C#N)cc13
Show InChI InChI=1S/C26H21N5O2/c27-12-20-5-4-18-10-25(20)33-22-7-6-19-2-1-3-24(23(19)11-22)31-9-8-29(16-26(31)32)15-21-13-28-17-30(21)14-18/h1-7,10-11,13,17H,8-9,14-16H2
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n/an/an/an/a 2n/an/an/an/a



Universite£ de Sherbrooke

Curated by ChEMBL


Assay Description
Inhibition of HDJ2


J Med Chem 54: 1961-2004 (2011)

More data for this
Ligand-Target Pair
Ras-related protein Rap-1A


(Homo sapiens)
BDBM50101929
PNG
(3-oxo-18-oxa-2,5,9,11-tetraazahexacyclo[17.6.2.22,...)
Show SMILES O=C1CN2CCN1c1cccc3ccc(Oc4cc(Cn5cncc5C2)ccc4C#N)cc13
Show InChI InChI=1S/C26H21N5O2/c27-12-20-5-4-18-10-25(20)33-22-7-6-19-2-1-3-24(23(19)11-22)31-9-8-29(16-26(31)32)15-21-13-28-17-30(21)14-18/h1-7,10-11,13,17H,8-9,14-16H2
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n/an/an/an/a>1.00E+4n/an/an/an/a



Universite£ de Sherbrooke

Curated by ChEMBL


Assay Description
Inhibition of Rap1a


J Med Chem 54: 1961-2004 (2011)

More data for this
Ligand-Target Pair
Geranylgeranyl transferase type I beta subunit/Protein Farnesyltransferase (PFT)


(Homo sapiens (human))
BDBM50101929
PNG
(3-oxo-18-oxa-2,5,9,11-tetraazahexacyclo[17.6.2.22,...)
Show SMILES O=C1CN2CCN1c1cccc3ccc(Oc4cc(Cn5cncc5C2)ccc4C#N)cc13
Show InChI InChI=1S/C26H21N5O2/c27-12-20-5-4-18-10-25(20)33-22-7-6-19-2-1-3-24(23(19)11-22)31-9-8-29(16-26(31)32)15-21-13-28-17-30(21)14-18/h1-7,10-11,13,17H,8-9,14-16H2
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PubMed
n/an/a 301n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human Geranylgeranyl transferase type I incorporation of [3H]-GGPP into biotinylated peptide corresponding to the C-terminus of human K...


Citation and Details
More data for this
Ligand-Target Pair