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Compile Data Set for Download or QSAR

Found 1056 hits with Last Name = 'kohl' and Initial = 'ne'   
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)


(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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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


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


BindingDB Entry DOI: 10.7270/Q2R210PG
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Protein Farnesyltransferase (PFT) Chain B


(Homo sapiens (Human))
BDBM50081221
PNG
(4-{5-[(S)-2-Butyl-4-(3-chloro-phenyl)-5-oxo-pipera...)
Show SMILES CCCC[C@H]1CN(C(=O)CN1Cc1cncn1Cc1ccc(cc1)C#N)c1cccc(Cl)c1
Show InChI InChI=1S/C26H28ClN5O/c1-2-3-6-24-17-32(23-7-4-5-22(27)12-23)26(33)18-30(24)16-25-14-29-19-31(25)15-21-10-8-20(13-28)9-11-21/h4-5,7-12,14,19,24H,2-3,6,15-18H2,1H3/t24-/m0/s1
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n/an/a 0.110n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [3H]-FPP incorporation into recombinant human K-Ras by Farnesyltransferase


J Med Chem 42: 3779-84 (1999)


BindingDB Entry DOI: 10.7270/Q2F47NB1
More data for this
Ligand-Target Pair
Protein Farnesyltransferase (PFT)


(Homo sapiens (Human))
BDBM50079961
PNG
((S)-2-[2-({(S)-3-Methyl-2-[2-(3-naphthalen-2-ylmet...)
Show SMILES CCC(C)[C@@H](CN(CC(=O)N[C@@H](CCSC)C(O)=O)Cc1cccc2ccccc12)NC(=O)Cc1cncn1Cc1ccc2ccccc2c1
Show InChI InChI=1S/C40H47N5O4S/c1-4-28(2)37(43-38(46)21-34-22-41-27-45(34)23-29-16-17-30-10-5-6-12-32(30)20-29)25-44(26-39(47)42-36(40(48)49)18-19-50-3)24-33-14-9-13-31-11-7-8-15-35(31)33/h5-17,20,22,27-28,36-37H,4,18-19,21,23-26H2,1-3H3,(H,42,47)(H,43,46)(H,48,49)/t28?,36-,37+/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [3H]FPP incorporation into recombinant [Leu68]-RAS1CVIM by Farnesyltransferase


J Med Chem 42: 3356-68 (1999)


Article DOI: 10.1021/jm990080l
BindingDB Entry DOI: 10.7270/Q27P9020
More data for this
Ligand-Target Pair
Protein Farnesyltransferase (PFT)


(Homo sapiens (Human))
BDBM50130373
PNG
(4-[1-Amino-1-(3-methyl-3H-imidazol-4-yl)-ethyl]-2-...)
Show SMILES CCCC[C@]1(CCCCN(C)C1=O)c1cccc(Oc2cc(ccc2C#N)[C@](C)(N)c2cncn2C)c1
Show InChI InChI=1S/C30H37N5O2/c1-5-6-14-30(15-7-8-16-34(3)28(30)36)24-10-9-11-25(17-24)37-26-18-23(13-12-22(26)19-31)29(2,32)27-20-33-21-35(27)4/h9-13,17-18,20-21H,5-8,14-16,32H2,1-4H3/t29-,30-/m0/s1
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n/an/a 0.120n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Concentration required to inhibit recombinant human farnesyltransferase (FTase) catalyzed incorporation of [3H]FPP into recombinant Ras-CVIM.


J Med Chem 46: 2973-84 (2003)


Article DOI: 10.1021/jm020587n
BindingDB Entry DOI: 10.7270/Q26Q1Z0P
More data for this
Ligand-Target Pair
Protein Farnesyltransferase (PFT)


(Homo sapiens (Human))
BDBM50079974
PNG
((S)-2-[2-({(S)-3-Methyl-2-[2-(3-naphthalen-1-ylmet...)
Show SMILES CCC(C)[C@@H](CN(CC(=O)N[C@@H](CCSC)C(O)=O)Cc1cccc2ccccc12)NC(=O)Cc1cncn1Cc1cccc2ccccc12
Show InChI InChI=1S/C40H47N5O4S/c1-4-28(2)37(43-38(46)21-33-22-41-27-45(33)24-32-16-10-14-30-12-6-8-18-35(30)32)25-44(26-39(47)42-36(40(48)49)19-20-50-3)23-31-15-9-13-29-11-5-7-17-34(29)31/h5-18,22,27-28,36-37H,4,19-21,23-26H2,1-3H3,(H,42,47)(H,43,46)(H,48,49)/t28?,36-,37+/m0/s1
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n/an/a 0.120n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [3H]FPP incorporation into recombinant [Leu68]-RAS1CVIM by Farnesyltransferase


J Med Chem 42: 3356-68 (1999)


Article DOI: 10.1021/jm990080l
BindingDB Entry DOI: 10.7270/Q27P9020
More data for this
Ligand-Target Pair
Protein Farnesyltransferase (PFT)


(Homo sapiens (Human))
BDBM50369371
PNG
(CHEMBL1790750)
Show SMILES CC[C@@H](C)[C@@H](CN(CC(=O)N[C@@H](CCO)C(O)=O)Cc1cccc2ccccc12)NC[C@@H](N)CS
Show InChI InChI=1S/C26H40N4O4S/c1-3-18(2)24(28-13-21(27)17-35)15-30(16-25(32)29-23(11-12-31)26(33)34)14-20-9-6-8-19-7-4-5-10-22(19)20/h4-10,18,21,23-24,28,31,35H,3,11-17,27H2,1-2H3,(H,29,32)(H,33,34)/t18-,21-,23+,24-/m1/s1
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n/an/a 0.123n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [3H]FPP incorporation into recombinant human Ha-Ras by Farnesyltransferase


J Med Chem 41: 2651-6 (1998)


Article DOI: 10.1021/jm9800907
BindingDB Entry DOI: 10.7270/Q2WW7JCV
More data for this
Ligand-Target Pair
Protein Farnesyltransferase (PFT) Chain B


(Homo sapiens (Human))
BDBM50081212
PNG
(4-{5-[(S)-2-Butyl-5-oxo-4-(3-trifluoromethyl-pheno...)
Show SMILES CCCC[C@H]1CN(Oc2cccc(c2)C(F)(F)F)C(=O)CN1Cc1cncn1Cc1ccc(cc1)C#N
Show InChI InChI=1S/C27H28F3N5O2/c1-2-3-6-23-17-35(37-25-7-4-5-22(12-25)27(28,29)30)26(36)18-33(23)16-24-14-32-19-34(24)15-21-10-8-20(13-31)9-11-21/h4-5,7-12,14,19,23H,2-3,6,15-18H2,1H3/t23-/m0/s1
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n/an/a>0.150n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [3H]-FPP incorporation into recombinant human K-Ras by Farnesyltransferase


J Med Chem 42: 3779-84 (1999)


BindingDB Entry DOI: 10.7270/Q2F47NB1
More data for this
Ligand-Target Pair
Protein Farnesyltransferase (PFT)


(Homo sapiens (Human))
BDBM50369443
PNG
(CHEMBL252953)
Show SMILES CC[C@@H](C)[C@@H](CN(CC(=O)N[C@@H](CCSC)C(O)=O)Cc1cccc2ccccc12)NC(=O)Cc1cncn1Cc1ccc(cc1)C#N
Show InChI InChI=1S/C37H44N6O4S/c1-4-26(2)34(41-35(44)18-31-20-39-25-43(31)21-28-14-12-27(19-38)13-15-28)23-42(24-36(45)40-33(37(46)47)16-17-48-3)22-30-10-7-9-29-8-5-6-11-32(29)30/h5-15,20,25-26,33-34H,4,16-18,21-24H2,1-3H3,(H,40,45)(H,41,44)(H,46,47)/t26-,33+,34-/m1/s1
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n/an/a 0.150n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [3H]FPP incorporation into recombinant [Leu68]-RAS1CVIM by Farnesyltransferase


J Med Chem 42: 3356-68 (1999)


Article DOI: 10.1021/jm990080l
BindingDB Entry DOI: 10.7270/Q27P9020
More data for this
Ligand-Target Pair
Protein Farnesyltransferase (PFT)


(Homo sapiens (Human))
BDBM50079956
PNG
((S)-2-[2-({(S)-2-[2-(3-Benzyl-3H-imidazol-4-yl)-ac...)
Show SMILES CCC(C)[C@@H](CN(CC(=O)N[C@@H](CCSC)C(O)=O)Cc1cccc2ccccc12)NC(=O)Cc1cncn1Cc1ccccc1
Show InChI InChI=1S/C36H45N5O4S/c1-4-26(2)33(39-34(42)19-30-20-37-25-41(30)21-27-11-6-5-7-12-27)23-40(24-35(43)38-32(36(44)45)17-18-46-3)22-29-15-10-14-28-13-8-9-16-31(28)29/h5-16,20,25-26,32-33H,4,17-19,21-24H2,1-3H3,(H,38,43)(H,39,42)(H,44,45)/t26?,32-,33+/m0/s1
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n/an/a 0.150n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [3H]FPP incorporation into recombinant [Leu68]-RAS1CVIM by Farnesyltransferase


J Med Chem 42: 3356-68 (1999)


Article DOI: 10.1021/jm990080l
BindingDB Entry DOI: 10.7270/Q27P9020
More data for this
Ligand-Target Pair
Protein Farnesyltransferase (PFT)


(Homo sapiens (Human))
BDBM50079966
PNG
((S)-2-{2-[((S)-3-Methyl-2-{2-[3-(4-nitro-benzyl)-3...)
Show SMILES CCC(C)[C@@H](CN(CC(=O)N[C@@H](CCSC)C(O)=O)Cc1cccc2ccccc12)NC(=O)Cc1cncn1Cc1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C36H44N6O6S/c1-4-25(2)33(39-34(43)18-30-19-37-24-41(30)20-26-12-14-29(15-13-26)42(47)48)22-40(23-35(44)38-32(36(45)46)16-17-49-3)21-28-10-7-9-27-8-5-6-11-31(27)28/h5-15,19,24-25,32-33H,4,16-18,20-23H2,1-3H3,(H,38,44)(H,39,43)(H,45,46)/t25?,32-,33+/m0/s1
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n/an/a 0.160n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [3H]FPP incorporation into recombinant [Leu68]-RAS1CVIM by Farnesyltransferase


J Med Chem 42: 3356-68 (1999)


Article DOI: 10.1021/jm990080l
BindingDB Entry DOI: 10.7270/Q27P9020
More data for this
Ligand-Target Pair
Protein Farnesyltransferase (PFT) Chain B


(Homo sapiens (Human))
BDBM50081215
PNG
(4-{5-[(S)-4-(3-Chloro-phenyl)-2-ethanesulfonylmeth...)
Show SMILES CCS(=O)(=O)C[C@@H]1CN(C(=O)CN1Cc1cncn1Cc1ccc(cc1)C#N)c1cccc(Cl)c1
Show InChI InChI=1S/C25H26ClN5O3S/c1-2-35(33,34)17-24-15-31(22-5-3-4-21(26)10-22)25(32)16-29(24)14-23-12-28-18-30(23)13-20-8-6-19(11-27)7-9-20/h3-10,12,18,24H,2,13-17H2,1H3/t24-/m0/s1
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n/an/a 0.180n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [3H]-FPP incorporation into recombinant human K-Ras by Farnesyltransferase


J Med Chem 42: 3779-84 (1999)


BindingDB Entry DOI: 10.7270/Q2F47NB1
More data for this
Ligand-Target Pair
Protein Farnesyltransferase (PFT)


(Homo sapiens (Human))
BDBM50130374
PNG
(4-[1-Amino-1-(3-methyl-3H-imidazol-4-yl)-ethyl]-2-...)
Show SMILES CN1CCCC[C@@](CCC2CC2)(c2cccc(Oc3cc(ccc3C#N)[C@](C)(N)c3cncn3C)c2)C1=O
Show InChI InChI=1S/C31H37N5O2/c1-30(33,28-20-34-21-36(28)3)24-12-11-23(19-32)27(18-24)38-26-8-6-7-25(17-26)31(15-13-22-9-10-22)14-4-5-16-35(2)29(31)37/h6-8,11-12,17-18,20-22H,4-5,9-10,13-16,33H2,1-3H3/t30-,31+/m0/s1
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n/an/a 0.180n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Concentration required to inhibit recombinant human farnesyltransferase (FTase) catalyzed incorporation of [3H]FPP into recombinant Ras-CVIM.


J Med Chem 46: 2973-84 (2003)


Article DOI: 10.1021/jm020587n
BindingDB Entry DOI: 10.7270/Q26Q1Z0P
More data for this
Ligand-Target Pair
Protein Farnesyltransferase (PFT)


(Homo sapiens (Human))
BDBM50130381
PNG
(4-[Amino-(3-methyl-3H-imidazol-4-yl)-methyl]-2-[3-...)
Show SMILES CCC1(CCCCN(C)C1=O)c1cccc(Oc2cc(ccc2C#N)C(N)c2cncn2C)c1
Show InChI InChI=1S/C27H31N5O2/c1-4-27(12-5-6-13-31(2)26(27)33)21-8-7-9-22(15-21)34-24-14-19(10-11-20(24)16-28)25(29)23-17-30-18-32(23)3/h7-11,14-15,17-18,25H,4-6,12-13,29H2,1-3H3
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n/an/a 0.190n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Concentration required to inhibit recombinant human farnesyltransferase (FTase) catalyzed incorporation of [3H]FPP into recombinant Ras-CVIM.


J Med Chem 46: 2973-84 (2003)


Article DOI: 10.1021/jm020587n
BindingDB Entry DOI: 10.7270/Q26Q1Z0P
More data for this
Ligand-Target Pair
Protein Farnesyltransferase (PFT)


(Homo sapiens (Human))
BDBM50130365
PNG
(4-[1-Amino-1-(3-methyl-3H-imidazol-4-yl)-ethyl]-2-...)
Show SMILES CN1CCCC[C@@](CCC(F)(F)F)(c2cccc(Oc3cc(ccc3C#N)[C@](C)(N)c3cncn3C)c2)C1=O
Show InChI InChI=1S/C29H32F3N5O2/c1-27(34,25-18-35-19-37(25)3)21-10-9-20(17-33)24(16-21)39-23-8-6-7-22(15-23)28(12-13-29(30,31)32)11-4-5-14-36(2)26(28)38/h6-10,15-16,18-19H,4-5,11-14,34H2,1-3H3/t27-,28+/m0/s1
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n/an/a 0.190n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Concentration required to inhibit recombinant human farnesyltransferase (FTase) catalyzed incorporation of [3H]FPP into recombinant Ras-CVIM.


J Med Chem 46: 2973-84 (2003)


Article DOI: 10.1021/jm020587n
BindingDB Entry DOI: 10.7270/Q26Q1Z0P
More data for this
Ligand-Target Pair
A disintegrin and metalloproteinase with thrombospondin motifs 5 (ADAMTS-5)


(Homo sapiens (Human))
BDBM24103
PNG
(1,4-diaryl-4,5-dihydropyrazole, 25 | 1-[(4R)-4-[3-...)
Show SMILES CN(C)CCC[C@]1(CN(N=C1C(C)=O)c1cc(C)ccc1F)c1ccccc1 |r,c:9|
Show InChI InChI=1S/C23H28FN3O/c1-17-11-12-20(24)21(15-17)27-16-23(13-8-14-26(3)4,22(25-27)18(2)28)19-9-6-5-7-10-19/h5-7,9-12,15H,8,13-14,16H2,1-4H3/t23-/m0/s1
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n/an/a 0.200n/an/an/an/a7.023



Merck Research Laboratories



Assay Description
The kinesin motor domain is incubated with microtubules, 1 mM ATP (1: 1 MgCl2 : Na-ATP), and compound at 23°C in buffer. After reaction was term...


Bioorg Med Chem Lett 17: 5677-82 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.074
BindingDB Entry DOI: 10.7270/Q20C4T36
More data for this
Ligand-Target Pair
Geranylgeranyl transferase type I beta subunit/Protein Farnesyltransferase (PFT)


(Homo sapiens (Human))
BDBM50098037
PNG
(4-[3-(4-Cyano-benzyl)-3H-imidazol-4-ylmethyl]-pipe...)
Show SMILES O=C(NC12CC3CC(CC(C3)C1)C2)N1CCN(Cc2cncn2Cc2ccc(cc2)C#N)CC1 |TLB:10:9:12:5.4.6,THB:8:9:4:7.12.6|
Show InChI InChI=1S/C27H34N6O/c28-15-20-1-3-21(4-2-20)17-33-19-29-16-25(33)18-31-5-7-32(8-6-31)26(34)30-27-12-22-9-23(13-27)11-24(10-22)14-27/h1-4,16,19,22-24H,5-14,17-18H2,(H,30,34)
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Merck Research Laboratories

Curated by ChEMBL




Bioorg Med Chem Lett 11: 865-9 (2001)


BindingDB Entry DOI: 10.7270/Q2F47PPX
More data for this
Ligand-Target Pair
Protein Farnesyltransferase (PFT)


(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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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 (PFT)


(Homo sapiens (Human))
BDBM50130372
PNG
(4-[1-Amino-1-(3-methyl-3H-imidazol-4-yl)-ethyl]-2-...)
Show SMILES CN1CCCC[C@@](CC2CC2)(c2cccc(Oc3cc(ccc3C#N)[C@](C)(N)c3cncn3C)c2)C1=O
Show InChI InChI=1S/C30H35N5O2/c1-29(32,27-19-33-20-35(27)3)23-12-11-22(18-31)26(16-23)37-25-8-6-7-24(15-25)30(17-21-9-10-21)13-4-5-14-34(2)28(30)36/h6-8,11-12,15-16,19-21H,4-5,9-10,13-14,17,32H2,1-3H3/t29-,30+/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Concentration required to inhibit recombinant human farnesyltransferase (FTase) catalyzed incorporation of [3H]FPP into recombinant Ras-CVIM.


J Med Chem 46: 2973-84 (2003)


Article DOI: 10.1021/jm020587n
BindingDB Entry DOI: 10.7270/Q26Q1Z0P
More data for this
Ligand-Target Pair
Protein Farnesyltransferase (PFT)


(Homo sapiens (Human))
BDBM50130367
PNG
((RR)-4-[1-Amino-1-(3-methyl-3H-imidazol-4-yl)-ethy...)
Show SMILES CCC1(CCCCN(C)C1=O)c1cccc(Oc2cc(ccc2C#N)C(C)(N)c2cncn2C)c1
Show InChI InChI=1S/C28H33N5O2/c1-5-28(13-6-7-14-32(3)26(28)34)22-9-8-10-23(15-22)35-24-16-21(12-11-20(24)17-29)27(2,30)25-18-31-19-33(25)4/h8-12,15-16,18-19H,5-7,13-14,30H2,1-4H3
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n/an/a 0.380n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Concentration required to inhibit recombinant human farnesyltransferase (FTase) catalyzed incorporation of [3H]FPP into recombinant Ras-CVIM.


J Med Chem 46: 2973-84 (2003)


Article DOI: 10.1021/jm020587n
BindingDB Entry DOI: 10.7270/Q26Q1Z0P
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Kinesin-like protein 1


(Homo sapiens (Human))
BDBM50220966
PNG
(1-[(3R,3aR)-8-fluoro-3-(3-morpholin-4-yl-propyl)-3...)
Show SMILES CC(=O)C1=NN2[C@@H](COc3ccc(F)cc23)[C@@]1(CCCN1CCOCC1)c1ccccc1 |t:3|
Show InChI InChI=1S/C25H28FN3O3/c1-18(30)24-25(19-6-3-2-4-7-19,10-5-11-28-12-14-31-15-13-28)23-17-32-22-9-8-20(26)16-21(22)29(23)27-24/h2-4,6-9,16,23H,5,10-15,17H2,1H3/t23-,25+/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 kinesin spindle protein


Bioorg Med Chem Lett 17: 5671-6 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.067
BindingDB Entry DOI: 10.7270/Q261101N
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Protein Farnesyltransferase (PFT)


(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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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 (PFT)


(Homo sapiens (Human))
BDBM50079667
PNG
((S)-2-[3-({(4-Cyano-benzyl)-[3-(4-cyano-benzyl)-3H...)
Show SMILES CSCC[C@H](NC(=O)c1cccc(CN(Cc2cncn2Cc2ccc(cc2)C#N)Cc2ccc(cc2)C#N)c1)C(O)=O
Show InChI InChI=1S/C33H32N6O3S/c1-43-14-13-31(33(41)42)37-32(40)29-4-2-3-28(15-29)20-38(19-26-9-5-24(16-34)6-10-26)22-30-18-36-23-39(30)21-27-11-7-25(17-35)8-12-27/h2-12,15,18,23,31H,13-14,19-22H2,1H3,(H,37,40)(H,41,42)/t31-/m0/s1
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n/an/a 0.410n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Reduction in the FTase-catalyzed (enzyme purified from bovine brain) incorporation of [3H]-FPP into recombinant Ha-Ras.


Bioorg Med Chem Lett 9: 1991-6 (1999)


BindingDB Entry DOI: 10.7270/Q2ZG6RFB
More data for this
Ligand-Target Pair
Protein Farnesyltransferase (PFT)


(Homo sapiens (Human))
BDBM50079978
PNG
((S)-2-{2-[((S)-2-{2-[3-((E)-3,7-Dimethyl-octa-2,6-...)
Show SMILES [#6]-[#6]-[#6](-[#6])-[#6@@H](-[#6]-[#7](-[#6]-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#16]-[#6])-[#6](-[#8])=O)-[#6]-c1cccc2ccccc12)-[#7]-[#6](=O)-[#6]-c1cncn1-[#6]\[#6]=[#6](/[#6])-[#6]-[#6]\[#6]=[#6](\[#6])-[#6]
Show InChI InChI=1S/C39H55N5O4S/c1-7-30(5)36(42-37(45)22-33-23-40-27-44(33)20-18-29(4)13-10-12-28(2)3)25-43(26-38(46)41-35(39(47)48)19-21-49-6)24-32-16-11-15-31-14-8-9-17-34(31)32/h8-9,11-12,14-18,23,27,30,35-36H,7,10,13,19-22,24-26H2,1-6H3,(H,41,46)(H,42,45)(H,47,48)/b29-18+/t30?,35-,36+/m0/s1
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n/an/a 0.410n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [3H]FPP incorporation into recombinant [Leu68]-RAS1CVIM by Farnesyltransferase


J Med Chem 42: 3356-68 (1999)


Article DOI: 10.1021/jm990080l
BindingDB Entry DOI: 10.7270/Q27P9020
More data for this
Ligand-Target Pair
Protein Farnesyltransferase (PFT)


(Homo sapiens (Human))
BDBM50130368
PNG
(4-[1-Amino-1-(3-methyl-3H-imidazol-4-yl)-ethyl]-2-...)
Show SMILES CN1CCCC[C@@](C)(c2cccc(Oc3cc(ccc3C#N)[C@](C)(N)c3cncn3C)c2)C1=O
Show InChI InChI=1S/C27H31N5O2/c1-26(12-5-6-13-31(3)25(26)33)20-8-7-9-22(14-20)34-23-15-21(11-10-19(23)16-28)27(2,29)24-17-30-18-32(24)4/h7-11,14-15,17-18H,5-6,12-13,29H2,1-4H3/t26-,27-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Concentration required to inhibit recombinant human farnesyltransferase (FTase) catalyzed incorporation of [3H]FPP into recombinant Ras-CVIM.


J Med Chem 46: 2973-84 (2003)


Article DOI: 10.1021/jm020587n
BindingDB Entry DOI: 10.7270/Q26Q1Z0P
More data for this
Ligand-Target Pair
Protein Farnesyltransferase (PFT) Chain B


(Homo sapiens (Human))
BDBM50081217
PNG
(4-{5-[(S)-2-Butyl-4-(2,3-dimethyl-phenyl)-5-oxo-pi...)
Show SMILES CCCC[C@H]1CN(C(=O)CN1Cc1cncn1Cc1ccc(cc1)C#N)c1cccc(C)c1C
Show InChI InChI=1S/C28H33N5O/c1-4-5-8-25-18-33(27-9-6-7-21(2)22(27)3)28(34)19-31(25)17-26-15-30-20-32(26)16-24-12-10-23(14-29)11-13-24/h6-7,9-13,15,20,25H,4-5,8,16-19H2,1-3H3/t25-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [3H]-FPP incorporation into recombinant human K-Ras by Farnesyltransferase


J Med Chem 42: 3779-84 (1999)


BindingDB Entry DOI: 10.7270/Q2F47NB1
More data for this
Ligand-Target Pair
Protein Farnesyltransferase (PFT)


(Homo sapiens (Human))
BDBM50079971
PNG
((S)-2-{2-[((S)-2-{2-[3-(4-Fluoro-benzyl)-3H-imidaz...)
Show SMILES CCC(C)[C@@H](CN(CC(=O)N[C@@H](CCSC)C(O)=O)Cc1cccc2ccccc12)NC(=O)Cc1cncn1Cc1ccc(F)cc1
Show InChI InChI=1S/C36H44FN5O4S/c1-4-25(2)33(40-34(43)18-30-19-38-24-42(30)20-26-12-14-29(37)15-13-26)22-41(23-35(44)39-32(36(45)46)16-17-47-3)21-28-10-7-9-27-8-5-6-11-31(27)28/h5-15,19,24-25,32-33H,4,16-18,20-23H2,1-3H3,(H,39,44)(H,40,43)(H,45,46)/t25?,32-,33+/m0/s1
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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 [3H]FPP incorporation into recombinant [Leu68]-RAS1CVIM by Farnesyltransferase


J Med Chem 42: 3356-68 (1999)


Article DOI: 10.1021/jm990080l
BindingDB Entry DOI: 10.7270/Q27P9020
More data for this
Ligand-Target Pair
Protein Farnesyltransferase (PFT)


(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 (PFT)


(Homo sapiens (Human))
BDBM50130378
PNG
(4-[1-Amino-1-(3-methyl-3H-imidazol-4-yl)-ethyl]-2-...)
Show SMILES CCC[C@]1(CCCCN(C)C1=O)c1cccc(Oc2cc(ccc2C#N)[C@](C)(N)c2cncn2C)c1
Show InChI InChI=1S/C29H35N5O2/c1-5-13-29(14-6-7-15-33(3)27(29)35)23-9-8-10-24(16-23)36-25-17-22(12-11-21(25)18-30)28(2,31)26-19-32-20-34(26)4/h8-12,16-17,19-20H,5-7,13-15,31H2,1-4H3/t28-,29-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Concentration required to inhibit recombinant human farnesyltransferase (FTase) catalyzed incorporation of [3H]FPP into recombinant Ras-CVIM.


J Med Chem 46: 2973-84 (2003)


Article DOI: 10.1021/jm020587n
BindingDB Entry DOI: 10.7270/Q26Q1Z0P
More data for this
Ligand-Target Pair
Protein Farnesyltransferase (PFT)


(Homo sapiens (Human))
BDBM50101925
PNG
(16-benzyl-17-oxo-(16R)-2-oxa-9,11,15,18-tetraazape...)
Show SMILES O=C1Nc2cccc3ccc(Oc4cc(Cn5cncc5CN[C@@H]1Cc1ccccc1)ccc4C#N)cc23
Show InChI InChI=1S/C31H25N5O2/c32-16-24-10-9-22-14-30(24)38-26-12-11-23-7-4-8-28(27(23)15-26)35-31(37)29(13-21-5-2-1-3-6-21)34-18-25-17-33-20-36(25)19-22/h1-12,14-15,17,20,29,34H,13,18-19H2,(H,35,37)/t29-/m1/s1
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n/an/a 0.470n/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)


BindingDB Entry DOI: 10.7270/Q2R210PG
More data for this
Ligand-Target Pair
Kinesin-like protein 1


(Homo sapiens (Human))
BDBM50181139
PNG
((S)-2-amino-2-cyclopropyl-1-((S)-4-(2,5-difluoroph...)
Show SMILES N[C@@H](C1CC1)C(=O)N1CC(=C[C@H]1c1cccc(O)c1)c1cc(F)ccc1F |c:10|
Show InChI InChI=1S/C21H20F2N2O2/c22-15-6-7-18(23)17(10-15)14-9-19(13-2-1-3-16(26)8-13)25(11-14)21(27)20(24)12-4-5-12/h1-3,6-10,12,19-20,26H,4-5,11,24H2/t19-,20-/m0/s1
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n/an/a 0.5n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of KSP by ATPase assay


Bioorg Med Chem Lett 16: 1780-3 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.094
BindingDB Entry DOI: 10.7270/Q2PZ58D2
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Kinesin-like protein 1


(Homo sapiens (Human))
BDBM50220958
PNG
(1-[(3R,3aR)-3-(3-amino-propyl)-8-fluoro-3-phenyl-3...)
Show SMILES CC(=O)C1=NN2[C@@H](COc3ccc(F)cc23)[C@@]1(CCCN)c1ccccc1 |t:3|
Show InChI InChI=1S/C21H22FN3O2/c1-14(26)20-21(10-5-11-23,15-6-3-2-4-7-15)19-13-27-18-9-8-16(22)12-17(18)25(19)24-20/h2-4,6-9,12,19H,5,10-11,13,23H2,1H3/t19-,21+/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of kinesin spindle protein


Bioorg Med Chem Lett 17: 5671-6 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.067
BindingDB Entry DOI: 10.7270/Q261101N
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Protein Farnesyltransferase (PFT) Chain B


(Homo sapiens (Human))
BDBM16179
PNG
(4-{[5-({[(3S)-1-(3-chlorobenzyl)-2-oxopyrrolidin-3...)
Show SMILES Clc1cccc(CN2CC[C@H](NCc3cncn3Cc3ccc(cc3)C#N)C2=O)c1 |r|
Show InChI InChI=1S/C23H22ClN5O/c24-20-3-1-2-19(10-20)15-28-9-8-22(23(28)30)27-13-21-12-26-16-29(21)14-18-6-4-17(11-25)5-7-18/h1-7,10,12,16,22,27H,8-9,13-15H2/t22-/m0/s1
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n/an/a 0.520n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Concentration required to displace 50% of a potent radiolabeled FTI from farnesyl transferase in cultured H-ras-transformed Rat1 cells


J Med Chem 44: 2933-49 (2001)


BindingDB Entry DOI: 10.7270/Q2FF3RNW
More data for this
Ligand-Target Pair
Protein Farnesyltransferase (PFT)


(Homo sapiens (Human))
BDBM50079968
PNG
((S)-2-{2-[((S)-2-{2-[3-(4-Methoxy-benzyl)-3H-imida...)
Show SMILES CCC(C)[C@@H](CN(CC(=O)N[C@@H](CCSC)C(O)=O)Cc1cccc2ccccc12)NC(=O)Cc1cncn1Cc1ccc(OC)cc1
Show InChI InChI=1S/C37H47N5O5S/c1-5-26(2)34(40-35(43)19-30-20-38-25-42(30)21-27-13-15-31(47-3)16-14-27)23-41(24-36(44)39-33(37(45)46)17-18-48-4)22-29-11-8-10-28-9-6-7-12-32(28)29/h6-16,20,25-26,33-34H,5,17-19,21-24H2,1-4H3,(H,39,44)(H,40,43)(H,45,46)/t26?,33-,34+/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [3H]FPP incorporation into recombinant [Leu68]-RAS1CVIM by Farnesyltransferase


J Med Chem 42: 3356-68 (1999)


Article DOI: 10.1021/jm990080l
BindingDB Entry DOI: 10.7270/Q27P9020
More data for this
Ligand-Target Pair
Protein Farnesyltransferase (PFT)


(Homo sapiens (Human))
BDBM50130366
PNG
(2-[3-(3-Ethyl-1-methyl-2-oxo-azepan-3-yl)-phenoxy]...)
Show SMILES CCC1(CCCCN(C)C1=O)c1cccc(Oc2cc(Cc3cncn3C)ccc2C#N)c1
Show InChI InChI=1S/C27H30N4O2/c1-4-27(12-5-6-13-30(2)26(27)32)22-8-7-9-24(16-22)33-25-15-20(10-11-21(25)17-28)14-23-18-29-19-31(23)3/h7-11,15-16,18-19H,4-6,12-14H2,1-3H3
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Concentration required to inhibit recombinant human farnesyltransferase (FTase) catalyzed incorporation of [3H]FPP into recombinant Ras-CVIM.


J Med Chem 46: 2973-84 (2003)


Article DOI: 10.1021/jm020587n
BindingDB Entry DOI: 10.7270/Q26Q1Z0P
More data for this
Ligand-Target Pair
Protein Farnesyltransferase (PFT)


(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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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 (PFT)


(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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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
Geranylgeranyl transferase type I beta subunit/Protein Farnesyltransferase (PFT)


(Homo sapiens (Human))
BDBM50130374
PNG
(4-[1-Amino-1-(3-methyl-3H-imidazol-4-yl)-ethyl]-2-...)
Show SMILES CN1CCCC[C@@](CCC2CC2)(c2cccc(Oc3cc(ccc3C#N)[C@](C)(N)c3cncn3C)c2)C1=O
Show InChI InChI=1S/C31H37N5O2/c1-30(33,28-20-34-21-36(28)3)24-12-11-23(19-32)27(18-24)38-26-8-6-7-25(17-26)31(15-13-22-9-10-22)14-4-5-16-35(2)29(31)37/h6-8,11-12,17-18,20-22H,4-5,9-10,13-16,33H2,1-3H3/t30-,31+/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Concentration required to inhibit recombinant human geranylgeranyl transferase type I (GGTase-I) catalyzed incorporation of [3H]GGPP to the C-terminu...


J Med Chem 46: 2973-84 (2003)


Article DOI: 10.1021/jm020587n
BindingDB Entry DOI: 10.7270/Q26Q1Z0P
More data for this
Ligand-Target Pair
Kinesin-like protein 1


(Homo sapiens (Human))
BDBM50220324
PNG
(1-((R)-5-((S)-3-amino-2-fluoropropyl)-3-(2,5-diflu...)
Show SMILES CC(=O)N1N=C(C[C@@]1(C[C@H](F)CN)c1ccccc1)c1cc(F)ccc1F |c:4|
Show InChI InChI=1S/C20H20F3N3O/c1-13(27)26-20(10-16(22)12-24,14-5-3-2-4-6-14)11-19(25-26)17-9-15(21)7-8-18(17)23/h2-9,16H,10-12,24H2,1H3/t16-,20-/m0/s1
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n/an/a 0.820n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of KSP by ATPase assay


Bioorg Med Chem Lett 17: 5390-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.046
BindingDB Entry DOI: 10.7270/Q2RX9BSM
More data for this
Ligand-Target Pair
Kinesin-like protein 1


(Homo sapiens (Human))
BDBM50220326
PNG
((S)-1-(5-(3-aminopropyl)-3-(2,5-difluorophenyl)-5-...)
Show SMILES CC(=O)N1N=C(C[C@@]1(CCCN)c1ccccc1)c1cc(F)ccc1F |c:4|
Show InChI InChI=1S/C20H21F2N3O/c1-14(26)25-20(10-5-11-23,15-6-3-2-4-7-15)13-19(24-25)17-12-16(21)8-9-18(17)22/h2-4,6-9,12H,5,10-11,13,23H2,1H3/t20-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of KSP by ATPase assay


Bioorg Med Chem Lett 17: 5390-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.046
BindingDB Entry DOI: 10.7270/Q2RX9BSM
More data for this
Ligand-Target Pair
Kinesin-like protein 1


(Homo sapiens (Human))
BDBM50220964
PNG
(1-[3-((3R,3aR)-2-acetyl-8-fluoro-3-phenyl-3a,4-dih...)
Show SMILES CN1CCN(CCC[C@]2([C@@H]3COc4ccc(F)cc4N3N=C2C(C)=O)c2ccccc2)CCC1=O |c:22|
Show InChI InChI=1S/C27H31FN4O3/c1-19(33)26-27(20-7-4-3-5-8-20,12-6-13-31-14-11-25(34)30(2)15-16-31)24-18-35-23-10-9-21(28)17-22(23)32(24)29-26/h3-5,7-10,17,24H,6,11-16,18H2,1-2H3/t24-,27+/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of kinesin spindle protein


Bioorg Med Chem Lett 17: 5671-6 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.067
BindingDB Entry DOI: 10.7270/Q261101N
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Kinesin-like protein 1


(Homo sapiens (Human))
BDBM50220320
PNG
(1-((S)-3-(2,5-difluorophenyl)-5-(3-((S)-3-fluoropy...)
Show SMILES CC(=O)N1N=C(C[C@@]1(CCCN1CC[C@H](F)C1)c1ccccc1)c1cc(F)ccc1F |c:4|
Show InChI InChI=1S/C24H26F3N3O/c1-17(31)30-24(18-6-3-2-4-7-18,11-5-12-29-13-10-20(26)16-29)15-23(28-30)21-14-19(25)8-9-22(21)27/h2-4,6-9,14,20H,5,10-13,15-16H2,1H3/t20-,24-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of KSP by ATPase assay


Bioorg Med Chem Lett 17: 5390-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.046
BindingDB Entry DOI: 10.7270/Q2RX9BSM
More data for this
Ligand-Target Pair
Protein Farnesyltransferase (PFT)


(Homo sapiens (Human))
BDBM14018
PNG
((17R, 20R)-19,20,21,22-Tetrahydro-19-oxo-17H-15,-1...)
Show SMILES O=C1[C@H]2CCN1[C@@H]1CCc3ccc(Oc4cc(Cn5cncc5CN2)ccc4C#N)cc13 |r|
Show InChI InChI=1S/C25H23N5O2/c26-11-18-2-1-16-9-24(18)32-20-5-3-17-4-6-23(21(17)10-20)30-8-7-22(25(30)31)28-13-19-12-27-15-29(19)14-16/h1-3,5,9-10,12,15,22-23,28H,4,6-8,13-14H2/t22-,23-/m1/s1
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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)


BindingDB Entry DOI: 10.7270/Q2T72FPK
More data for this
Ligand-Target Pair
Protein Farnesyltransferase (PFT) Chain B


(Homo sapiens (Human))
BDBM50051826
PNG
(CHEMBL27486 | [(S)-4-((R)-2-Amino-3-mercapto-propy...)
Show SMILES CCCC[C@H]1CN(CCN1C[C@@H](N)CS)C(=O)c1cccc2ccccc12
Show InChI InChI=1S/C22H31N3OS/c1-2-3-9-19-15-25(13-12-24(19)14-18(23)16-27)22(26)21-11-6-8-17-7-4-5-10-20(17)21/h4-8,10-11,18-19,27H,2-3,9,12-16,23H2,1H3/t18-,19+/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [3H]-FPP incorporation into Ha-Ras by Farnesyltransferase


J Med Chem 39: 1345-8 (1996)


Article DOI: 10.1021/jm9508090
BindingDB Entry DOI: 10.7270/Q2B8576Z
More data for this
Ligand-Target Pair
Protein Farnesyltransferase (PFT) Chain B


(Homo sapiens (Human))
BDBM50051825
PNG
(CHEMBL27141 | [(S)-4-((R)-2-Amino-3-mercapto-propy...)
Show SMILES N[C@@H](CS)CN1CCN(C[C@@H]1CCOC1CC1)C(=O)c1cccc2ccccc12
Show InChI InChI=1S/C23H31N3O2S/c24-18(16-29)14-25-11-12-26(15-19(25)10-13-28-20-8-9-20)23(27)22-7-3-5-17-4-1-2-6-21(17)22/h1-7,18-20,29H,8-16,24H2/t18-,19+/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [3H]-FPP incorporation into Ha-Ras by Farnesyltransferase


J Med Chem 39: 1345-8 (1996)


Article DOI: 10.1021/jm9508090
BindingDB Entry DOI: 10.7270/Q2B8576Z
More data for this
Ligand-Target Pair
Protein Farnesyltransferase (PFT)


(Homo sapiens (Human))
BDBM14025
PNG
((1R,2R,5R)-30-oxo-19,24-dioxa-2,6,10,12-tetraazahe...)
Show SMILES O=C1[C@H]2CCN1[C@@H]1CCOc3ccc(Oc4cc(Cn5cncc5CN2)ccc4C#N)cc13 |r|
Show InChI InChI=1S/C25H23N5O3/c26-11-17-2-1-16-9-24(17)33-19-3-4-23-20(10-19)22(6-8-32-23)30-7-5-21(25(30)31)28-13-18-12-27-15-29(18)14-16/h1-4,9-10,12,15,21-22,28H,5-8,13-14H2/t21-,22-/m1/s1
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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)


BindingDB Entry DOI: 10.7270/Q2T72FPK
More data for this
Ligand-Target Pair
Kinesin-like protein 1


(Homo sapiens (Human))
BDBM50220967
PNG
(1-[(3R,3aR)-8-chloro-3-(3-dimethylamino-propyl)-3-...)
Show SMILES CN(C)CCC[C@]1([C@@H]2COc3ccc(Cl)cc3N2N=C1C(C)=O)c1ccccc1 |c:20|
Show InChI InChI=1S/C23H26ClN3O2/c1-16(28)22-23(12-7-13-26(2)3,17-8-5-4-6-9-17)21-15-29-20-11-10-18(24)14-19(20)27(21)25-22/h4-6,8-11,14,21H,7,12-13,15H2,1-3H3/t21-,23+/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of kinesin spindle protein


Bioorg Med Chem Lett 17: 5671-6 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.067
BindingDB Entry DOI: 10.7270/Q261101N
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Protein Farnesyltransferase (PFT)


(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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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 (PFT)


(Homo sapiens (Human))
BDBM50100300
PNG
(2-(2,4-Dichloro-phenylsulfanyl)-4-imidazol-1-ylmet...)
Show SMILES Clc1ccc(Sc2cc(Cn3ccnc3)ccc2C#N)c(Cl)c1
Show InChI InChI=1S/C17H11Cl2N3S/c18-14-3-4-16(15(19)8-14)23-17-7-12(1-2-13(17)9-20)10-22-6-5-21-11-22/h1-8,11H,10H2
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of rate of incorporation of [3H]-GGPP into a biotinylated peptide corresponding to C-terminus of human Ki-Ras by human geranylgeranyl-tran...


Bioorg Med Chem Lett 11: 1257-60 (2001)


BindingDB Entry DOI: 10.7270/Q2FX78RS
More data for this
Ligand-Target Pair
Protein Farnesyltransferase (PFT) Chain B


(Homo sapiens (Human))
BDBM50081214
PNG
(CHEMBL340493 | [(S)-4-((S)-2-Amino-2-mercapto-ethy...)
Show SMILES CCCC[C@H]1CN(CCN1C[C@@H](N)S)C(=O)c1cccc2ccccc12
Show InChI InChI=1S/C21H29N3OS/c1-2-3-9-17-14-24(13-12-23(17)15-20(22)26)21(25)19-11-6-8-16-7-4-5-10-18(16)19/h4-8,10-11,17,20,26H,2-3,9,12-15,22H2,1H3/t17-,20-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [3H]-FPP incorporation into recombinant human K-Ras by Farnesyltransferase


J Med Chem 42: 3779-84 (1999)


BindingDB Entry DOI: 10.7270/Q2F47NB1
More data for this
Ligand-Target Pair
Kinesin-like protein 1


(Homo sapiens (Human))
BDBM50220970
PNG
(1-[(3R,3aR)-8-methyl-3-(3-morpholin-4-yl-propyl)-3...)
Show SMILES CC(=O)C1=NN2[C@@H](COc3ccc(C)cc23)[C@@]1(CCCN1CCOCC1)c1ccccc1 |t:3|
Show InChI InChI=1S/C26H31N3O3/c1-19-9-10-23-22(17-19)29-24(18-32-23)26(25(27-29)20(2)30,21-7-4-3-5-8-21)11-6-12-28-13-15-31-16-14-28/h3-5,7-10,17,24H,6,11-16,18H2,1-2H3/t24-,26+/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of kinesin spindle protein


Bioorg Med Chem Lett 17: 5671-6 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.067
BindingDB Entry DOI: 10.7270/Q261101N
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
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