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BDBM50370385 (R)-TIPIFARNIB::R-11577::R-115777::Tipifarnib::Zarnestra

SMILES: Cn1cncc1[C@@](N)(c1ccc(Cl)cc1)c1ccc2n(C)c(=O)cc(-c3cccc(Cl)c3)c2c1

InChI Key: InChIKey=PLHJCIYEEKOWNM-HHHXNRCGSA-N

Data: 6 IC50

PDB links: 4 PDB IDs match this monomer.

Find this compound or compounds like it in BindingDB:
Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 6 hits for monomerid = 50370385   
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
Protein Farnesyltransferase (PFT) Chain B


(Homo sapiens (Human))
BDBM50370385
PNG
((R)-TIPIFARNIB | R-11577 | R-115777 | Tipifarnib |...)
Show SMILES Cn1cncc1[C@@](N)(c1ccc(Cl)cc1)c1ccc2n(C)c(=O)cc(-c3cccc(Cl)c3)c2c1
Show InChI InChI=1S/C27H22Cl2N4O/c1-32-16-31-15-25(32)27(30,18-6-9-20(28)10-7-18)19-8-11-24-23(13-19)22(14-26(34)33(24)2)17-4-3-5-21(29)12-17/h3-16H,30H2,1-2H3/t27-/m1/s1
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n/an/a 0.860n/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)


Article DOI: 10.1021/jm0305467
BindingDB Entry DOI: 10.7270/Q2RX9CVX
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50370385
PNG
((R)-TIPIFARNIB | R-11577 | R-115777 | Tipifarnib |...)
Show SMILES Cn1cncc1[C@@](N)(c1ccc(Cl)cc1)c1ccc2n(C)c(=O)cc(-c3cccc(Cl)c3)c2c1
Show InChI InChI=1S/C27H22Cl2N4O/c1-32-16-31-15-25(32)27(30,18-6-9-20(28)10-7-18)19-8-11-24-23(13-19)22(14-26(34)33(24)2)17-4-3-5-21(29)12-17/h3-16H,30H2,1-2H3/t27-/m1/s1
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n/an/a 4.06E+3n/an/an/an/an/an/a



University of Washington

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP3A4


J Med Chem 53: 3887-98 (2010)


Article DOI: 10.1021/jm9013136
BindingDB Entry DOI: 10.7270/Q2ZG6T61
More data for this
Ligand-Target Pair
Geranylgeranyl transferase type I beta subunit/Protein Farnesyltransferase (PFT)


(Homo sapiens (Human))
BDBM50370385
PNG
((R)-TIPIFARNIB | R-11577 | R-115777 | Tipifarnib |...)
Show SMILES Cn1cncc1[C@@](N)(c1ccc(Cl)cc1)c1ccc2n(C)c(=O)cc(-c3cccc(Cl)c3)c2c1
Show InChI InChI=1S/C27H22Cl2N4O/c1-32-16-31-15-25(32)27(30,18-6-9-20(28)10-7-18)19-8-11-24-23(13-19)22(14-26(34)33(24)2)17-4-3-5-21(29)12-17/h3-16H,30H2,1-2H3/t27-/m1/s1
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n/an/a>5.00E+4n/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of human GGTase1 in human Burkitt lymphoma (Daudi) cell supernatant using [3H]geranylgeranyl


Medchemcomm 4: 476-492 (2013)


Article DOI: 10.1039/c2md20299a
BindingDB Entry DOI: 10.7270/Q2HD7ZN5
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Geranylgeranyl transferase type I beta subunit/Protein Farnesyltransferase (PFT)


(Homo sapiens (Human))
BDBM50370385
PNG
((R)-TIPIFARNIB | R-11577 | R-115777 | Tipifarnib |...)
Show SMILES Cn1cncc1[C@@](N)(c1ccc(Cl)cc1)c1ccc2n(C)c(=O)cc(-c3cccc(Cl)c3)c2c1
Show InChI InChI=1S/C27H22Cl2N4O/c1-32-16-31-15-25(32)27(30,18-6-9-20(28)10-7-18)19-8-11-24-23(13-19)22(14-26(34)33(24)2)17-4-3-5-21(29)12-17/h3-16H,30H2,1-2H3/t27-/m1/s1
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n/an/a>1.00E+3n/an/an/an/an/an/a



Temple University

Curated by ChEMBL


Assay Description
Inhibition of GGTase1 isolated from Kirsten virus-transformed human osteosarcoma cells using biotin-YRASNRSCAIL peptide as substrate after 120 mins i...


J Med Chem 61: 3239-3252 (2018)


Article DOI: 10.1021/acs.jmedchem.6b01817
BindingDB Entry DOI: 10.7270/Q2542R5N
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Protein Farnesyltransferase (PFT)


(Homo sapiens (Human))
BDBM50370385
PNG
((R)-TIPIFARNIB | R-11577 | R-115777 | Tipifarnib |...)
Show SMILES Cn1cncc1[C@@](N)(c1ccc(Cl)cc1)c1ccc2n(C)c(=O)cc(-c3cccc(Cl)c3)c2c1
Show InChI InChI=1S/C27H22Cl2N4O/c1-32-16-31-15-25(32)27(30,18-6-9-20(28)10-7-18)19-8-11-24-23(13-19)22(14-26(34)33(24)2)17-4-3-5-21(29)12-17/h3-16H,30H2,1-2H3/t27-/m1/s1
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n/an/a 0.900n/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of human recombinant FTase using [3H]farnesyldiphosphate


Medchemcomm 4: 476-492 (2013)


Article DOI: 10.1039/c2md20299a
BindingDB Entry DOI: 10.7270/Q2HD7ZN5
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Protein Farnesyltransferase (PFT)


(Homo sapiens (Human))
BDBM50370385
PNG
((R)-TIPIFARNIB | R-11577 | R-115777 | Tipifarnib |...)
Show SMILES Cn1cncc1[C@@](N)(c1ccc(Cl)cc1)c1ccc2n(C)c(=O)cc(-c3cccc(Cl)c3)c2c1
Show InChI InChI=1S/C27H22Cl2N4O/c1-32-16-31-15-25(32)27(30,18-6-9-20(28)10-7-18)19-8-11-24-23(13-19)22(14-26(34)33(24)2)17-4-3-5-21(29)12-17/h3-16H,30H2,1-2H3/t27-/m1/s1
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n/an/a 7.90n/an/an/an/an/an/a



Temple University

Curated by ChEMBL


Assay Description
Inhibition of FTase isolated from Kirsten virus-transformed human osteosarcoma cells using K-rasB peptide as substrate in presence of [3H]farnesyl PP...


J Med Chem 61: 3239-3252 (2018)


Article DOI: 10.1021/acs.jmedchem.6b01817
BindingDB Entry DOI: 10.7270/Q2542R5N
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)