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Compile Data Set for Download or QSAR

Found 22 hits Enz. Inhib. hit(s) with all data for entry = 50009431   
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 subunit beta/geranylgeranyltransferase type-1 subunit alpha


(Bos taurus (bovine))
BDBM50083595
PNG
(3-[3-((R)-2-Amino-3-mercapto-propylamino)-phenoxy]...)
Show SMILES N[C@@H](CS)CNc1cccc(Oc2cccc(c2)C(O)=O)c1
Show InChI InChI=1S/C16H18N2O3S/c17-12(10-22)9-18-13-4-2-6-15(8-13)21-14-5-1-3-11(7-14)16(19)20/h1-8,12,18,22H,9-10,17H2,(H,19,20)/t12-/m1/s1
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n/an/a 0.25n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of bovine Farnesyltransferase in vitro.


Bioorg Med Chem Lett 9: 3301-6 (2000)


BindingDB Entry DOI: 10.7270/Q2Q52NT7
More data for this
Ligand-Target Pair
Protein farnesyltransferase subunit beta/geranylgeranyltransferase type-1 subunit alpha


(Bos taurus (bovine))
BDBM50083589
PNG
(3-[4-((S)-2-Amino-3-mercapto-propylamino)-phenoxy]...)
Show SMILES N[C@H](CS)CNc1ccc(Oc2cccc(c2)C(O)=O)cc1
Show InChI InChI=1S/C16H18N2O3S/c17-12(10-22)9-18-13-4-6-14(7-5-13)21-15-3-1-2-11(8-15)16(19)20/h1-8,12,18,22H,9-10,17H2,(H,19,20)/t12-/m0/s1
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n/an/a 0.400n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of bovine Farnesyltransferase in vitro.


Bioorg Med Chem Lett 9: 3301-6 (2000)


BindingDB Entry DOI: 10.7270/Q2Q52NT7
More data for this
Ligand-Target Pair
Protein farnesyltransferase subunit beta/geranylgeranyltransferase type-1 subunit alpha


(Bos taurus (bovine))
BDBM50083575
PNG
(4-{5-[(4-Benzenesulfonyl-3-methyl-phenylamino)-met...)
Show SMILES Cc1ncc(CNc2ccc(c(C)c2)S(=O)(=O)c2ccccc2)n1Cc1ccc(cc1)C#N
Show InChI InChI=1S/C26H24N4O2S/c1-19-14-23(12-13-26(19)33(31,32)25-6-4-3-5-7-25)29-17-24-16-28-20(2)30(24)18-22-10-8-21(15-27)9-11-22/h3-14,16,29H,17-18H2,1-2H3
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n/an/a 0.450n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of bovine Farnesyltransferase in vitro.


Bioorg Med Chem Lett 9: 3301-6 (2000)


BindingDB Entry DOI: 10.7270/Q2Q52NT7
More data for this
Ligand-Target Pair
Protein farnesyltransferase subunit beta/geranylgeranyltransferase type-1 subunit alpha


(Bos taurus (bovine))
BDBM50083578
PNG
(4-{5-[(4-Benzenesulfonyl-phenylamino)-methyl]-imid...)
Show SMILES O=S(=O)(c1ccccc1)c1ccc(NCc2cncn2Cc2ccc(cc2)C#N)cc1
Show InChI InChI=1S/C24H20N4O2S/c25-14-19-6-8-20(9-7-19)17-28-18-26-15-22(28)16-27-21-10-12-24(13-11-21)31(29,30)23-4-2-1-3-5-23/h1-13,15,18,27H,16-17H2
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n/an/a 0.700n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of bovine Farnesyltransferase in vitro.


Bioorg Med Chem Lett 9: 3301-6 (2000)


BindingDB Entry DOI: 10.7270/Q2Q52NT7
More data for this
Ligand-Target Pair
Protein farnesyltransferase subunit beta/geranylgeranyltransferase type-1 subunit alpha


(Bos taurus (bovine))
BDBM50083580
PNG
(4-{5-[(4-Benzoyl-phenylamino)-methyl]-imidazol-1-y...)
Show SMILES O=C(c1ccccc1)c1ccc(NCc2cncn2Cc2ccc(cc2)C#N)cc1
Show InChI InChI=1S/C25H20N4O/c26-14-19-6-8-20(9-7-19)17-29-18-27-15-24(29)16-28-23-12-10-22(11-13-23)25(30)21-4-2-1-3-5-21/h1-13,15,18,28H,16-17H2
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n/an/a 0.800n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of bovine Farnesyltransferase in vitro.


Bioorg Med Chem Lett 9: 3301-6 (2000)


BindingDB Entry DOI: 10.7270/Q2Q52NT7
More data for this
Ligand-Target Pair
Protein farnesyltransferase subunit beta/geranylgeranyltransferase type-1 subunit alpha


(Bos taurus (bovine))
BDBM50083591
PNG
(4-{5-[(4-Benzenesulfonyl-3-methyl-phenylamino)-met...)
Show SMILES Cc1cc(NCc2cncn2Cc2ccc(cc2)C#N)ccc1S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C25H22N4O2S/c1-19-13-22(11-12-25(19)32(30,31)24-5-3-2-4-6-24)28-16-23-15-27-18-29(23)17-21-9-7-20(14-26)8-10-21/h2-13,15,18,28H,16-17H2,1H3
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n/an/a 1n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of bovine Farnesyltransferase in vitro.


Bioorg Med Chem Lett 9: 3301-6 (2000)


BindingDB Entry DOI: 10.7270/Q2Q52NT7
More data for this
Ligand-Target Pair
Protein farnesyltransferase subunit beta/geranylgeranyltransferase type-1 subunit alpha


(Bos taurus (bovine))
BDBM50083582
PNG
(3-{4-[Bis-(1H-imidazol-4-ylmethyl)-amino]-phenoxy}...)
Show SMILES OC(=O)c1cccc(Oc2ccc(cc2)N(Cc2cnc[nH]2)Cc2cnc[nH]2)c1
Show InChI InChI=1S/C21H19N5O3/c27-21(28)15-2-1-3-20(8-15)29-19-6-4-18(5-7-19)26(11-16-9-22-13-24-16)12-17-10-23-14-25-17/h1-10,13-14H,11-12H2,(H,22,24)(H,23,25)(H,27,28)
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n/an/a 2.60n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of bovine Farnesyltransferase in vitro.


Bioorg Med Chem Lett 9: 3301-6 (2000)


BindingDB Entry DOI: 10.7270/Q2Q52NT7
More data for this
Ligand-Target Pair
Protein farnesyltransferase subunit beta/geranylgeranyltransferase type-1 subunit alpha


(Bos taurus (bovine))
BDBM50083583
PNG
(4-[5-(4-cyanobenzyl-4-phenoxyanilinomethyl)-1H-1-i...)
Show SMILES N#Cc1ccc(CN(Cc2cncn2Cc2ccc(cc2)C#N)c2ccc(Oc3ccccc3)cc2)cc1
Show InChI InChI=1S/C32H25N5O/c33-18-25-6-10-27(11-7-25)21-36(29-14-16-32(17-15-29)38-31-4-2-1-3-5-31)23-30-20-35-24-37(30)22-28-12-8-26(19-34)9-13-28/h1-17,20,24H,21-23H2
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n/an/a 8n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of bovine Farnesyltransferase in vitro.


Bioorg Med Chem Lett 9: 3301-6 (2000)


BindingDB Entry DOI: 10.7270/Q2Q52NT7
More data for this
Ligand-Target Pair
Protein farnesyltransferase subunit beta/geranylgeranyltransferase type-1 subunit alpha


(Bos taurus (bovine))
BDBM50083584
PNG
(4-(5-{[(4-Benzenesulfonyl-3-methyl-phenyl)-cyclopr...)
Show SMILES Cc1ncc(CN(CC2CC2)c2ccc(c(C)c2)S(=O)(=O)c2ccccc2)n1Cc1ccc(cc1)C#N
Show InChI InChI=1S/C30H30N4O2S/c1-22-16-27(14-15-30(22)37(35,36)29-6-4-3-5-7-29)33(19-25-12-13-25)21-28-18-32-23(2)34(28)20-26-10-8-24(17-31)9-11-26/h3-11,14-16,18,25H,12-13,19-21H2,1-2H3
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n/an/a 8n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of bovine Farnesyltransferase in vitro.


Bioorg Med Chem Lett 9: 3301-6 (2000)


BindingDB Entry DOI: 10.7270/Q2Q52NT7
More data for this
Ligand-Target Pair
Protein farnesyltransferase subunit beta/geranylgeranyltransferase type-1 subunit alpha


(Bos taurus (bovine))
BDBM50083586
PNG
(3-{3-[Bis-(1H-imidazol-4-ylmethyl)-amino]-phenoxy}...)
Show SMILES OC(=O)c1cccc(Oc2cccc(c2)N(Cc2cnc[nH]2)Cc2cnc[nH]2)c1
Show InChI InChI=1S/C21H19N5O3/c27-21(28)15-3-1-5-19(7-15)29-20-6-2-4-18(8-20)26(11-16-9-22-13-24-16)12-17-10-23-14-25-17/h1-10,13-14H,11-12H2,(H,22,24)(H,23,25)(H,27,28)
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n/an/a 19n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of bovine Farnesyltransferase in vitro.


Bioorg Med Chem Lett 9: 3301-6 (2000)


BindingDB Entry DOI: 10.7270/Q2Q52NT7
More data for this
Ligand-Target Pair
Protein farnesyltransferase subunit beta/geranylgeranyltransferase type-1 subunit alpha


(Bos taurus (bovine))
BDBM50083590
PNG
(4-(5-{[Butyl-(4-phenoxy-phenyl)-amino]-methyl}-imi...)
Show SMILES CCCCN(Cc1cncn1Cc1ccc(cc1)C#N)c1ccc(Oc2ccccc2)cc1
Show InChI InChI=1S/C28H28N4O/c1-2-3-17-31(25-13-15-28(16-14-25)33-27-7-5-4-6-8-27)21-26-19-30-22-32(26)20-24-11-9-23(18-29)10-12-24/h4-16,19,22H,2-3,17,20-21H2,1H3
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n/an/a 42n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of bovine Farnesyltransferase in vitro.


Bioorg Med Chem Lett 9: 3301-6 (2000)


BindingDB Entry DOI: 10.7270/Q2Q52NT7
More data for this
Ligand-Target Pair
Protein farnesyltransferase subunit beta/geranylgeranyltransferase type-1 subunit alpha


(Bos taurus (bovine))
BDBM50083592
PNG
(4-[5-(4-cyanobenzyl-4-phenylsulfonylanilinomethyl)...)
Show SMILES Cc1ncc(CN(Cc2ccc(cc2)C#N)c2ccc(cc2)S(=O)(=O)c2ccccc2)n1Cc1ccc(cc1)C#N
Show InChI InChI=1S/C33H27N5O2S/c1-25-36-21-31(38(25)23-29-13-9-27(20-35)10-14-29)24-37(22-28-11-7-26(19-34)8-12-28)30-15-17-33(18-16-30)41(39,40)32-5-3-2-4-6-32/h2-18,21H,22-24H2,1H3
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n/an/a 81n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of bovine Farnesyltransferase in vitro.


Bioorg Med Chem Lett 9: 3301-6 (2000)


BindingDB Entry DOI: 10.7270/Q2Q52NT7
More data for this
Ligand-Target Pair
Protein farnesyltransferase subunit beta/geranylgeranyltransferase type-1 subunit alpha


(Bos taurus (bovine))
BDBM50083588
PNG
(4-{5-[(4-Benzenesulfonyl-phenylamino)-methyl]-2-me...)
Show SMILES Cc1ncc(CNc2ccc(cc2)S(=O)(=O)c2ccccc2)n1Cc1ccc(cc1)C#N
Show InChI InChI=1S/C25H22N4O2S/c1-19-27-16-23(29(19)18-21-9-7-20(15-26)8-10-21)17-28-22-11-13-25(14-12-22)32(30,31)24-5-3-2-4-6-24/h2-14,16,28H,17-18H2,1H3
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n/an/a 93n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of bovine Farnesyltransferase in vitro.


Bioorg Med Chem Lett 9: 3301-6 (2000)


BindingDB Entry DOI: 10.7270/Q2Q52NT7
More data for this
Ligand-Target Pair
Protein farnesyltransferase subunit beta/geranylgeranyltransferase type-1 subunit alpha


(Bos taurus (bovine))
BDBM50083579
PNG
(4-(5-{[Butyl-(4-phenylsulfanyl-phenyl)-amino]-meth...)
Show SMILES CCCCN(Cc1cncn1Cc1ccc(cc1)C#N)c1ccc(Sc2ccccc2)cc1
Show InChI InChI=1S/C28H28N4S/c1-2-3-17-31(25-13-15-28(16-14-25)33-27-7-5-4-6-8-27)21-26-19-30-22-32(26)20-24-11-9-23(18-29)10-12-24/h4-16,19,22H,2-3,17,20-21H2,1H3
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n/an/a 140n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of bovine Farnesyltransferase in vitro.


Bioorg Med Chem Lett 9: 3301-6 (2000)


BindingDB Entry DOI: 10.7270/Q2Q52NT7
More data for this
Ligand-Target Pair
Protein farnesyltransferase subunit beta/geranylgeranyltransferase type-1 subunit alpha


(Bos taurus (bovine))
BDBM50083596
PNG
(CHEMBL114025 | Cyclopropanecarboxylic acid (4-benz...)
Show SMILES Cc1ncc(CN(C(=O)C2CC2)c2ccc(c(C)c2)S(=O)(=O)c2ccccc2)n1Cc1ccc(cc1)C#N
Show InChI InChI=1S/C30H28N4O3S/c1-21-16-26(14-15-29(21)38(36,37)28-6-4-3-5-7-28)34(30(35)25-12-13-25)20-27-18-32-22(2)33(27)19-24-10-8-23(17-31)9-11-24/h3-11,14-16,18,25H,12-13,19-20H2,1-2H3
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n/an/a 232n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of bovine Farnesyltransferase in vitro.


Bioorg Med Chem Lett 9: 3301-6 (2000)


BindingDB Entry DOI: 10.7270/Q2Q52NT7
More data for this
Ligand-Target Pair
Protein farnesyltransferase subunit beta/geranylgeranyltransferase type-1 subunit alpha


(Homo sapiens (Human))
BDBM50083587
PNG
((S)-2-[(S)-2-[(S)-2-((R)-2-Amino-3-mercapto-propio...)
Show SMILES CSCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@@H](N)CS)C(C)C)C(O)=O
Show InChI InChI=1S/C24H35N5O5S2/c1-13(2)20(29-21(30)16(25)12-35)23(32)28-19(22(31)27-18(24(33)34)8-9-36-3)10-14-11-26-17-7-5-4-6-15(14)17/h4-7,11,13,16,18-20,26,35H,8-10,12,25H2,1-3H3,(H,27,31)(H,28,32)(H,29,30)(H,33,34)/t16-,18-,19-,20-/m0/s1
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n/an/a 525n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Farnesyltransferase


Bioorg Med Chem Lett 9: 3301-6 (2000)


BindingDB Entry DOI: 10.7270/Q2Q52NT7
More data for this
Ligand-Target Pair
Protein farnesyltransferase subunit beta/geranylgeranyltransferase type-1 subunit alpha


(Bos taurus (bovine))
BDBM50083594
PNG
((1H-Imidazol-4-ylmethyl)-(4-nitro-benzyl)-(4-pheno...)
Show SMILES [O-][N+](=O)c1ccc(CN(Cc2cnc[nH]2)c2ccc(Oc3ccccc3)cc2)cc1
Show InChI InChI=1S/C23H20N4O3/c28-27(29)21-8-6-18(7-9-21)15-26(16-19-14-24-17-25-19)20-10-12-23(13-11-20)30-22-4-2-1-3-5-22/h1-14,17H,15-16H2,(H,24,25)
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n/an/a 1.00E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of bovine Farnesyltransferase in vitro.


Bioorg Med Chem Lett 9: 3301-6 (2000)


BindingDB Entry DOI: 10.7270/Q2Q52NT7
More data for this
Ligand-Target Pair
Protein farnesyltransferase subunit beta/geranylgeranyltransferase type-1 subunit alpha


(Bos taurus (bovine))
BDBM50083585
PNG
(4-{5-[(4-Phenoxy-phenylamino)-methyl]-imidazol-1-y...)
Show SMILES N#Cc1ccc(Cn2cncc2CNc2ccc(Oc3ccccc3)cc2)cc1
Show InChI InChI=1S/C24H20N4O/c25-14-19-6-8-20(9-7-19)17-28-18-26-15-22(28)16-27-21-10-12-24(13-11-21)29-23-4-2-1-3-5-23/h1-13,15,18,27H,16-17H2
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n/an/a 1.30E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of bovine Farnesyltransferase in vitro.


Bioorg Med Chem Lett 9: 3301-6 (2000)


BindingDB Entry DOI: 10.7270/Q2Q52NT7
More data for this
Ligand-Target Pair
Protein farnesyltransferase subunit beta/geranylgeranyltransferase type-1 subunit alpha


(Bos taurus (bovine))
BDBM50083576
PNG
((1H-Imidazol-4-ylmethyl)-(4-nitro-benzyl)-(3-pheno...)
Show SMILES [O-][N+](=O)c1ccc(CN(Cc2cnc[nH]2)c2cccc(Oc3ccccc3)c2)cc1
Show InChI InChI=1S/C23H20N4O3/c28-27(29)20-11-9-18(10-12-20)15-26(16-19-14-24-17-25-19)21-5-4-8-23(13-21)30-22-6-2-1-3-7-22/h1-14,17H,15-16H2,(H,24,25)
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n/an/a 3.20E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of bovine Farnesyltransferase in vitro.


Bioorg Med Chem Lett 9: 3301-6 (2000)


BindingDB Entry DOI: 10.7270/Q2Q52NT7
More data for this
Ligand-Target Pair
Protein farnesyltransferase subunit beta/geranylgeranyltransferase type-1 subunit alpha


(Bos taurus (bovine))
BDBM50083581
PNG
(4-(4-{[Butyl-(4-phenoxy-phenyl)-amino]-methyl}-imi...)
Show SMILES CCCCN(Cc1cn(Cc2ccc(cc2)C#N)cn1)c1ccc(Oc2ccccc2)cc1
Show InChI InChI=1S/C28H28N4O/c1-2-3-17-32(26-13-15-28(16-14-26)33-27-7-5-4-6-8-27)21-25-20-31(22-30-25)19-24-11-9-23(18-29)10-12-24/h4-16,20,22H,2-3,17,19,21H2,1H3
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n/an/a>1.00E+5n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of bovine Farnesyltransferase in vitro.


Bioorg Med Chem Lett 9: 3301-6 (2000)


BindingDB Entry DOI: 10.7270/Q2Q52NT7
More data for this
Ligand-Target Pair
Protein farnesyltransferase subunit beta/geranylgeranyltransferase type-1 subunit alpha


(Bos taurus (bovine))
BDBM50083593
PNG
(Butyl-(1H-imidazol-4-ylmethyl)-(4-phenoxy-phenyl)-...)
Show SMILES CCCCN(Cc1cnc[nH]1)c1ccc(Oc2ccccc2)cc1
Show InChI InChI=1S/C20H23N3O/c1-2-3-13-23(15-17-14-21-16-22-17)18-9-11-20(12-10-18)24-19-7-5-4-6-8-19/h4-12,14,16H,2-3,13,15H2,1H3,(H,21,22)
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n/an/a>1.00E+5n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of bovine Farnesyltransferase in vitro.


Bioorg Med Chem Lett 9: 3301-6 (2000)


BindingDB Entry DOI: 10.7270/Q2Q52NT7
More data for this
Ligand-Target Pair
Protein farnesyltransferase subunit beta/geranylgeranyltransferase type-1 subunit alpha


(Bos taurus (bovine))
BDBM50083577
PNG
((1H-Imidazol-4-ylmethyl)-(4-phenoxy-phenyl)-amine ...)
Show SMILES C(Nc1ccc(Oc2ccccc2)cc1)c1cnc[nH]1
Show InChI InChI=1S/C16H15N3O/c1-2-4-15(5-3-1)20-16-8-6-13(7-9-16)18-11-14-10-17-12-19-14/h1-10,12,18H,11H2,(H,17,19)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a>1.00E+5n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of bovine Farnesyltransferase in vitro.


Bioorg Med Chem Lett 9: 3301-6 (2000)


BindingDB Entry DOI: 10.7270/Q2Q52NT7
More data for this
Ligand-Target Pair