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PDB code 1LD8

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 5 hits Enzyme Inhibition Constant Data   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Protein Farnesyltransferase (PFT)

  (379/379 = 100%)
(Homo sapiens (Human))
BDBM14010
PNG
((20R)-19,20,21,22-Tetrahydro-19-oxo-5H-18,20-ethan...)
Show SMILES O=C1[C@H]2CCN1c1cccc3ccc(Oc4cc(Cn5cncc5CN2)ccc4C#N)cc13
Show InChI InChI=1/C26H21N5O2/c27-12-19-5-4-17-10-25(19)33-21-7-6-18-2-1-3-24(22(18)11-21)31-9-8-23(26(31)32)29-14-20-13-28-16-30(20)15-17/h1-7,10-11,13,16,23,29H,8-9,14-15H2/t23-/s2
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n/an/a 1.60n/an/an/an/a7.530



Merck Research Laboratories



Assay Description
Compounds were tested as inhibitors of FTase in vitro using purified recombinant human enzyme to catalyze the reaction between [3H]FPP and a recombin...


J Med Chem 45: 2388-409 (2002)


Article DOI: 10.1021/jm010531d
BindingDB Entry DOI: 10.7270/Q2T72FPK
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Protein Farnesyltransferase (PFT)

  (379/379 = 100%)
(Homo sapiens (Human))
BDBM14009
PNG
((20S)-19,20,21,22-Tetrahydro-19-oxo-5H-18,20-ethan...)
Show SMILES O=C1[C@@H]2CCN1c1cccc3ccc(Oc4cc(Cn5cncc5CN2)ccc4C#N)cc13
Show InChI InChI=1/C26H21N5O2/c27-12-19-5-4-17-10-25(19)33-21-7-6-18-2-1-3-24(22(18)11-21)31-9-8-23(26(31)32)29-14-20-13-28-16-30(20)15-17/h1-7,10-11,13,16,23,29H,8-9,14-15H2/t23-/s2
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Article
PubMed
n/an/a 3.5n/an/an/an/a7.530



Merck Research Laboratories



Assay Description
Compounds were tested as inhibitors of FTase in vitro using purified recombinant human enzyme to catalyze the reaction between [3H]FPP and a recombin...


J Med Chem 45: 2388-409 (2002)


Article DOI: 10.1021/jm010531d
BindingDB Entry DOI: 10.7270/Q2T72FPK
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Protein Farnesyltransferase (PFT)

  (379/379 = 100%)
(Homo sapiens (Human))
BDBM14009
PNG
((20S)-19,20,21,22-Tetrahydro-19-oxo-5H-18,20-ethan...)
Show SMILES O=C1[C@@H]2CCN1c1cccc3ccc(Oc4cc(Cn5cncc5CN2)ccc4C#N)cc13
Show InChI InChI=1/C26H21N5O2/c27-12-19-5-4-17-10-25(19)33-21-7-6-18-2-1-3-24(22(18)11-21)31-9-8-23(26(31)32)29-14-20-13-28-16-30(20)15-17/h1-7,10-11,13,16,23,29H,8-9,14-15H2/t23-/s2
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n/an/a 3.5n/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


Bioorg Med Chem Lett 11: 1817-21 (2001)


Article DOI: 10.1016/s0960-894x(01)00340-7
BindingDB Entry DOI: 10.7270/Q2R210PG
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Geranylgeranyl Transferase (GGTase-I)

  (379/379 = 100%)
(Homo sapiens (Human))
BDBM14009
PNG
((20S)-19,20,21,22-Tetrahydro-19-oxo-5H-18,20-ethan...)
Show SMILES O=C1[C@@H]2CCN1c1cccc3ccc(Oc4cc(Cn5cncc5CN2)ccc4C#N)cc13
Show InChI InChI=1/C26H21N5O2/c27-12-19-5-4-17-10-25(19)33-21-7-6-18-2-1-3-24(22(18)11-21)31-9-8-23(26(31)32)29-14-20-13-28-16-30(20)15-17/h1-7,10-11,13,16,23,29H,8-9,14-15H2/t23-/s2
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Article
PubMed
n/an/a 650n/an/an/an/an/an/a



Merck Research Laboratories



Assay Description
The enzymatic reaction between [3H]GGPP and a biotinylated peptide was carried out in the presence of 5 mM ATP and varying concentrations of inhibit...


J Med Chem 45: 2388-409 (2002)


Article DOI: 10.1021/jm010531d
BindingDB Entry DOI: 10.7270/Q2T72FPK
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Geranylgeranyl Transferase (GGTase-I)

  (379/379 = 100%)
(Homo sapiens (Human))
BDBM14010
PNG
((20R)-19,20,21,22-Tetrahydro-19-oxo-5H-18,20-ethan...)
Show SMILES O=C1[C@H]2CCN1c1cccc3ccc(Oc4cc(Cn5cncc5CN2)ccc4C#N)cc13
Show InChI InChI=1/C26H21N5O2/c27-12-19-5-4-17-10-25(19)33-21-7-6-18-2-1-3-24(22(18)11-21)31-9-8-23(26(31)32)29-14-20-13-28-16-30(20)15-17/h1-7,10-11,13,16,23,29H,8-9,14-15H2/t23-/s2
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Article
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n/an/a 3.90E+3n/an/an/an/an/an/a



Merck Research Laboratories



Assay Description
The enzymatic reaction between [3H]GGPP and a biotinylated peptide was carried out in the presence of 5 mM ATP and varying concentrations of inhibit...


J Med Chem 45: 2388-409 (2002)


Article DOI: 10.1021/jm010531d
BindingDB Entry DOI: 10.7270/Q2T72FPK
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)

Search BindingMOAD for More Affinity Data:

* indicates data uncertainty>20%
* 0.9 Tanimoto similarity
Identities from BLAST output