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Compile Data Set for Download or QSAR

Found 925 hits with Last Name = 'gelb' and Initial = 'mh'   
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
Renin


(Homo sapiens (Human))		BDBM50023054
PNG
(CHEMBL291091 | {1-[1-(1-{2-[1-(1-Carbamoyl-2-pheny...)
Show SMILES CC(C)C[C@H](NC(=O)C(F)(F)C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C46H60F2N6O8/c1-28(2)23-33(38(55)46(47,48)43(60)53-35(24-29(3)4)40(57)51-34(39(49)56)25-30-17-11-8-12-18-30)50-41(58)36(26-31-19-13-9-14-20-31)52-42(59)37(27-32-21-15-10-16-22-32)54-44(61)62-45(5,6)7/h8-22,28-29,33-37H,23-27H2,1-7H3,(H2,49,56)(H,50,58)(H,51,57)(H,52,59)(H,53,60)(H,54,61)/t33-,34-,35-,36-,37-/m0/s1
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 7n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated for inhibitory activity against human kidney renin

J Med Chem 30: 1617-22 (1987)


BindingDB Entry DOI: 10.7270/Q2RB73KD
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50023050
PNG
(CHEMBL40928 | {1-[1-(1-{2-[1-(1-Carbamoyl-2-phenyl...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)[C@@H](O)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C46H64N6O8/c1-29(2)23-34(39(53)28-40(54)48-36(24-30(3)4)42(56)50-35(41(47)55)25-31-17-11-8-12-18-31)49-43(57)37(26-32-19-13-9-14-20-32)51-44(58)38(27-33-21-15-10-16-22-33)52-45(59)60-46(5,6)7/h8-22,29-30,34-39,53H,23-28H2,1-7H3,(H2,47,55)(H,48,54)(H,49,57)(H,50,56)(H,51,58)(H,52,59)/t34-,35-,36-,37-,38-,39-/m0/s1
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 52n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated for inhibitory activity against human kidney renin

J Med Chem 30: 1617-22 (1987)


BindingDB Entry DOI: 10.7270/Q2RB73KD
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50023053
PNG
(CHEMBL44075 | {1-[1-(1-{2-[1-(1-Carbamoyl-2-phenyl...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)[C@@H](O)C(F)(F)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C46H62F2N6O8/c1-28(2)23-33(38(55)46(47,48)43(60)53-35(24-29(3)4)40(57)51-34(39(49)56)25-30-17-11-8-12-18-30)50-41(58)36(26-31-19-13-9-14-20-31)52-42(59)37(27-32-21-15-10-16-22-32)54-44(61)62-45(5,6)7/h8-22,28-29,33-38,55H,23-27H2,1-7H3,(H2,49,56)(H,50,58)(H,51,57)(H,52,59)(H,53,60)(H,54,61)/t33-,34-,35-,36-,37-,38+/m0/s1
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 120n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated for inhibitory activity against human kidney renin

J Med Chem 30: 1617-22 (1987)


BindingDB Entry DOI: 10.7270/Q2RB73KD
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50023051
PNG
(CHEMBL40514 | {1-[1-(1-{2-[1-(1-Carbamoyl-2-phenyl...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C46H62N6O8/c1-29(2)23-34(39(53)28-40(54)48-36(24-30(3)4)42(56)50-35(41(47)55)25-31-17-11-8-12-18-31)49-43(57)37(26-32-19-13-9-14-20-32)51-44(58)38(27-33-21-15-10-16-22-33)52-45(59)60-46(5,6)7/h8-22,29-30,34-38H,23-28H2,1-7H3,(H2,47,55)(H,48,54)(H,49,57)(H,50,56)(H,51,58)(H,52,59)/t34-,35-,36-,37-,38-/m0/s1
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 154n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated for inhibitory activity against human kidney renin

J Med Chem 30: 1617-22 (1987)


BindingDB Entry DOI: 10.7270/Q2RB73KD
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50023052
PNG
(2-Benzyl-5-{4-[2-(2-tert-butoxycarbonylamino-3-phe...)
Show SMILES COC(=O)[C@H](Cc1ccccc1)\C=C\[C@H](CC(C)C)NC(=O)C(F)(F)C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
Show InChI InChI=1S/C48H62F2N4O8/c1-31(2)26-37(25-24-36(44(58)61-8)28-33-18-12-9-13-19-33)51-45(59)48(49,50)41(55)38(27-32(3)4)52-42(56)39(29-34-20-14-10-15-21-34)53-43(57)40(30-35-22-16-11-17-23-35)54-46(60)62-47(5,6)7/h9-25,31-32,36-40H,26-30H2,1-8H3,(H,51,59)(H,52,56)(H,53,57)(H,54,60)/b25-24+/t36-,37+,38-,39-,40-/m0/s1
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 1.20E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated for inhibitory activity against human kidney renin

J Med Chem 30: 1617-22 (1987)


BindingDB Entry DOI: 10.7270/Q2RB73KD
More data for this
Ligand-Target Pair
Glyceraldehyde-3-phosphate dehydrogenase


(Homo sapiens (Human))		BDBM50366560
PNG
(CHEMBL607760)
Show SMILES [#6]\[#6](-[#6])=[#6]\[#6]-[#7]-c1ncnc2n(-[#6]-3-[#8]-[#6@H](-[#6]-[#8])-[#6@@H](-[#8])-[#6@H]-3-[#8])c(nc12)-c1cccs1 |r|
Show InChI InChI=1S/C19H23N5O4S/c1-10(2)5-6-20-16-13-18(22-9-21-16)24(17(23-13)12-4-3-7-29-12)19-15(27)14(26)11(8-25)28-19/h3-5,7,9,11,14-15,19,25-27H,6,8H2,1-2H3,(H,20,21,22)/t11-,14-,15-,19?/m1/s1
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 9.00E+3n/an/an/an/an/an/an/an/a



University of Washington

Curated by ChEMBL


Assay Description
Inhibition of Leishmania mexicana GAPDH(glyceraldehyde-3-phosphate dehydrogenase)

Bioorg Med Chem Lett 8: 3505-10 (1999)


BindingDB Entry DOI: 10.7270/Q26Q1XR4
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50023056
PNG
(CHEMBL290282 | [1-Benzyl-4-(1-{2-[1-(1-carbamoyl-2...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)\C=C\[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)[C@@H](O)C(F)(F)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C47H63F2N5O7/c1-30(2)25-37(40(55)47(48,49)44(59)54-39(26-31(3)4)43(58)53-38(41(50)56)29-34-21-15-10-16-22-34)52-42(57)35(27-32-17-11-8-12-18-32)23-24-36(28-33-19-13-9-14-20-33)51-45(60)61-46(5,6)7/h8-24,30-31,35-40,55H,25-29H2,1-7H3,(H2,50,56)(H,51,60)(H,52,57)(H,53,58)(H,54,59)/b24-23+/t35-,36+,37-,38-,39-,40+/m0/s1
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 1.20E+4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated for inhibitory activity against human kidney renin

J Med Chem 30: 1617-22 (1987)


BindingDB Entry DOI: 10.7270/Q2RB73KD
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50023055
PNG
(2-Benzyl-5-{4-[2-(2-tert-butoxycarbonylamino-3-phe...)
Show SMILES COC(=O)[C@H](Cc1ccccc1)\C=C\[C@H](CC(C)C)NC(=O)C(F)(F)[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
Show InChI InChI=1S/C48H64F2N4O8/c1-31(2)26-37(25-24-36(44(58)61-8)28-33-18-12-9-13-19-33)51-45(59)48(49,50)41(55)38(27-32(3)4)52-42(56)39(29-34-20-14-10-15-21-34)53-43(57)40(30-35-22-16-11-17-23-35)54-46(60)62-47(5,6)7/h9-25,31-32,36-41,55H,26-30H2,1-8H3,(H,51,59)(H,52,56)(H,53,57)(H,54,60)/b25-24+/t36-,37+,38-,39-,40-,41+/m0/s1
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 1.60E+4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated for inhibitory activity against human kidney renin

J Med Chem 30: 1617-22 (1987)


BindingDB Entry DOI: 10.7270/Q2RB73KD
More data for this
Ligand-Target Pair
Glyceraldehyde-3-phosphate dehydrogenase


(Homo sapiens (Human))		BDBM50366560
PNG
(CHEMBL607760)
Show SMILES [#6]\[#6](-[#6])=[#6]\[#6]-[#7]-c1ncnc2n(-[#6]-3-[#8]-[#6@H](-[#6]-[#8])-[#6@@H](-[#8])-[#6@H]-3-[#8])c(nc12)-c1cccs1 |r|
Show InChI InChI=1S/C19H23N5O4S/c1-10(2)5-6-20-16-13-18(22-9-21-16)24(17(23-13)12-4-3-7-29-12)19-15(27)14(26)11(8-25)28-19/h3-5,7,9,11,14-15,19,25-27H,6,8H2,1-2H3,(H,20,21,22)/t11-,14-,15-,19?/m1/s1
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 1.80E+4n/an/an/an/an/an/an/an/a



University of Washington

Curated by ChEMBL


Assay Description
Compound was tested for the inhibition of Leishmania mexicana GAPDH(glyceraldehyde-3-phosphate dehydrogenase)

Bioorg Med Chem Lett 8: 3505-10 (1999)


BindingDB Entry DOI: 10.7270/Q26Q1XR4
More data for this
Ligand-Target Pair
Glyceraldehyde-3-phosphate dehydrogenase


(Homo sapiens (Human))		BDBM50030949
PNG
((2R,3R,4S,5R)-2-(6-Amino-8-thiophen-2-yl-purin-9-y...)
Show SMILES Nc1ncnc2n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c(nc12)-c1cccs1
Show InChI InChI=1S/C14H15N5O4S/c15-11-8-13(17-5-16-11)19(12(18-8)7-2-1-3-24-7)14-10(22)9(21)6(4-20)23-14/h1-3,5-6,9-10,14,20-22H,4H2,(H2,15,16,17)/t6-,9-,10-,14-/m1/s1
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 3.00E+5n/an/an/an/an/an/an/an/a



University of Washington

Curated by ChEMBL


Assay Description
Inhibition of Leishmania mexicana GAPDH(glyceraldehyde-3-phosphate dehydrogenase)

Bioorg Med Chem Lett 8: 3505-10 (1999)


BindingDB Entry DOI: 10.7270/Q26Q1XR4
More data for this
Ligand-Target Pair
Glyceraldehyde-3-phosphate dehydrogenase


(Homo sapiens (Human))		BDBM50366561
PNG
(CHEMBL610692)
Show SMILES NC(=O)c1ccccc1C(=O)NC[C@H]1OC([C@H](O)[C@@H]1O)n1cnc2c(NCc3ccccc3)ncnc12 |r|
Show InChI InChI=1S/C25H25N7O5/c26-21(35)15-8-4-5-9-16(15)24(36)28-11-17-19(33)20(34)25(37-17)32-13-31-18-22(29-12-30-23(18)32)27-10-14-6-2-1-3-7-14/h1-9,12-13,17,19-20,25,33-34H,10-11H2,(H2,26,35)(H,28,36)(H,27,29,30)/t17-,19-,20-,25?/m1/s1
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 8.00E+5n/an/an/an/an/an/an/an/a



University of Washington

Curated by ChEMBL


Assay Description
Inhibition of Leishmania mexicana GAPDH(glyceraldehyde-3-phosphate dehydrogenase)

Bioorg Med Chem Lett 8: 3505-10 (1999)


BindingDB Entry DOI: 10.7270/Q26Q1XR4
More data for this
Ligand-Target Pair
Glyceraldehyde-3-phosphate dehydrogenase


(Homo sapiens (Human))		BDBM50366559
PNG
(CHEMBL608637)
Show SMILES CC(C)Nc1nc2c(N)ncnc2n1C1O[C@H](CO)[C@@H](O)[C@H]1O |r|
Show InChI InChI=1S/C13H20N6O4/c1-5(2)17-13-18-7-10(14)15-4-16-11(7)19(13)12-9(22)8(21)6(3-20)23-12/h4-6,8-9,12,20-22H,3H2,1-2H3,(H,17,18)(H2,14,15,16)/t6-,8-,9-,12?/m1/s1
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 1.50E+6n/an/an/an/an/an/an/an/a



University of Washington

Curated by ChEMBL


Assay Description
Inhibition of Leishmania mexicana GAPDH(glyceraldehyde-3-phosphate dehydrogenase)

Bioorg Med Chem Lett 8: 3505-10 (1999)


BindingDB Entry DOI: 10.7270/Q26Q1XR4
More data for this
Ligand-Target Pair
Glyceraldehyde-3-phosphate dehydrogenase


(Homo sapiens (Human))		BDBM14487
PNG
((2R,3R,4S,5R)-2-(6-amino-9H-purin-9-yl)-5-(hydroxy...)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1
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 2.50E+6n/an/an/an/an/an/an/an/a



University of Washington

Curated by ChEMBL


Assay Description
Inhibition of Leishmania mexicana GAPDH(glyceraldehyde-3-phosphate dehydrogenase)

Bioorg Med Chem Lett 8: 3505-10 (1999)


BindingDB Entry DOI: 10.7270/Q26Q1XR4
More data for this
Ligand-Target Pair
Glyceraldehyde-3-phosphate dehydrogenase


(Homo sapiens (Human))		BDBM50241166
PNG
((2R,3R,4S,5R)-2-(6-(benzylamino)-9H-purin-9-yl)-5-...)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCc3ccccc3)ncnc12 |r|
Show InChI InChI=1S/C17H19N5O4/c23-7-11-13(24)14(25)17(26-11)22-9-21-12-15(19-8-20-16(12)22)18-6-10-4-2-1-3-5-10/h1-5,8-9,11,13-14,17,23-25H,6-7H2,(H,18,19,20)/t11-,13-,14-,17-/m1/s1
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 2.80E+6n/an/an/an/an/an/an/an/a



University of Washington

Curated by ChEMBL


Assay Description
Inhibition of Leishmania mexicana GAPDH(glyceraldehyde-3-phosphate dehydrogenase)

Bioorg Med Chem Lett 8: 3505-10 (1999)


BindingDB Entry DOI: 10.7270/Q26Q1XR4
More data for this
Ligand-Target Pair
Glyceraldehyde-3-phosphate dehydrogenase


(Homo sapiens (Human))		BDBM50366563
PNG
(CHEMBL610982)
Show SMILES Nc1ncnc2n(cnc12)C1O[C@H](CNC(=O)c2ccccc2)[C@@H](O)[C@H]1O |r|
Show InChI InChI=1S/C17H18N6O4/c18-14-11-15(21-7-20-14)23(8-22-11)17-13(25)12(24)10(27-17)6-19-16(26)9-4-2-1-3-5-9/h1-5,7-8,10,12-13,17,24-25H,6H2,(H,19,26)(H2,18,20,21)/t10-,12-,13-,17?/m1/s1
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 3.30E+6n/an/an/an/an/an/an/an/a



University of Washington

Curated by ChEMBL


Assay Description
Inhibition of Leishmania mexicana GAPDH(glyceraldehyde-3-phosphate dehydrogenase)

Bioorg Med Chem Lett 8: 3505-10 (1999)


BindingDB Entry DOI: 10.7270/Q26Q1XR4
More data for this
Ligand-Target Pair
Glyceraldehyde-3-phosphate dehydrogenase


(Homo sapiens (Human))		BDBM50366562
PNG
(CHEMBL611570)
Show SMILES O[C@@H]1[C@@H](CN2C(=O)c3ccccc3C2=O)OC([C@@H]1O)n1cnc2c(NCc3ccccc3)ncnc12 |r|
Show InChI InChI=1S/C25H22N6O5/c32-19-17(11-30-23(34)15-8-4-5-9-16(15)24(30)35)36-25(20(19)33)31-13-29-18-21(27-12-28-22(18)31)26-10-14-6-2-1-3-7-14/h1-9,12-13,17,19-20,25,32-33H,10-11H2,(H,26,27,28)/t17-,19-,20-,25?/m1/s1
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 4.00E+6n/an/an/an/an/an/an/an/a



University of Washington

Curated by ChEMBL


Assay Description
Inhibition of Leishmania mexicana GAPDH(glyceraldehyde-3-phosphate dehydrogenase)

Bioorg Med Chem Lett 8: 3505-10 (1999)


BindingDB Entry DOI: 10.7270/Q26Q1XR4
More data for this
Ligand-Target Pair
ATP-dependent RNA helicase RhlE


(Plasmodium falciparum (malaria parasite P. falcipa...)		BDBM13321
PNG
(1-Methyl-1H-imidazole-4-sulfonic Acid (2-Bromoally...)
Show SMILES Cn1cnc(c1)S(=O)(=O)N(CC(Br)=C)C1CN(Cc2cncn2C)c2ccc(cc2C1)C#N
Show InChI InChI=1S/C22H24BrN7O2S/c1-16(23)10-30(33(31,32)22-13-27(2)15-26-22)19-7-18-6-17(8-24)4-5-21(18)29(11-19)12-20-9-25-14-28(20)3/h4-6,9,13-15,19H,1,7,10-12H2,2-3H3
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n/an/a 0.400n/an/an/an/a7.537



University of Washington at Seattle



Assay Description
Assays for PFT activity were performed with a PFT-specific scintillation assay (SPA) kit (Amersham Biosciences, Piscataway, NJ). IC50 values were cal...

J Med Chem 48: 3704-13 (2005)


Article DOI: 10.1021/jm0491039
BindingDB Entry DOI: 10.7270/Q2BC3WSQ
More data for this
Ligand-Target Pair
Dimer of Protein farnesyltransferase subunit beta


(Homo sapiens (Human))		BDBM50067584
PNG
((S)-2-{[5-((R)-2-Amino-3-mercapto-propylamino)-bip...)
Show SMILES CSCC[C@H](NC(=O)c1ccc(NC[C@@H](N)CS)cc1-c1ccccc1)C(O)=O
Show InChI InChI=1S/C21H27N3O3S2/c1-29-10-9-19(21(26)27)24-20(25)17-8-7-16(23-12-15(22)13-28)11-18(17)14-5-3-2-4-6-14/h2-8,11,15,19,23,28H,9-10,12-13,22H2,1H3,(H,24,25)(H,26,27)/t15-,19+/m1/s1
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n/an/a 0.5n/an/an/an/an/an/a



Yale University

Curated by ChEMBL


Assay Description
Inhibition of mammalian protein farnesyltransferase

J Med Chem 47: 432-45 (2004)


Article DOI: 10.1021/jm030236o
BindingDB Entry DOI: 10.7270/Q2TQ60Z4
More data for this
Ligand-Target Pair
ATP-dependent RNA helicase RhlE


(Plasmodium falciparum (malaria parasite P. falcipa...)		BDBM13307
PNG
(1-Methyl-1H-imidazole-4-sulfonic Acid Benzyl-{2-[(...)
Show SMILES Cn1cnc(c1)S(=O)(=O)N(CCN(Cc1cncn1C)c1ccc(cc1)C#N)Cc1ccccc1
Show InChI InChI=1S/C25H27N7O2S/c1-29-18-25(28-20-29)35(33,34)32(16-22-6-4-3-5-7-22)13-12-31(17-24-15-27-19-30(24)2)23-10-8-21(14-26)9-11-23/h3-11,15,18-20H,12-13,16-17H2,1-2H3
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n/an/a 0.5n/an/an/an/a7.537



Duke University Medical Center



Assay Description
Assays for PfPFT activity were performed with a PFT-specific scintillation assay (SPA) kit (Amersham Biosciences, Piscataway, NJ). An amount of 1 uM ...

Chem Biol 16: 181-92 (2009)


Article DOI: 10.1016/j.chembiol.2009.01.014
BindingDB Entry DOI: 10.7270/Q22F7KR8
More data for this
Ligand-Target Pair
Protein farnesyltransferase subunit beta/geranylgeranyltransferase type-1 subunit alpha


(Homo sapiens (Human))		BDBM50067584
PNG
((S)-2-{[5-((R)-2-Amino-3-mercapto-propylamino)-bip...)
Show SMILES CSCC[C@H](NC(=O)c1ccc(NC[C@@H](N)CS)cc1-c1ccccc1)C(O)=O
Show InChI InChI=1S/C21H27N3O3S2/c1-29-10-9-19(21(26)27)24-20(25)17-8-7-16(23-12-15(22)13-28)11-18(17)14-5-3-2-4-6-14/h2-8,11,15,19,23,28H,9-10,12-13,22H2,1H3,(H,24,25)(H,26,27)/t15-,19+/m1/s1
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n/an/a 0.5n/an/an/an/an/an/a



Yale University

Curated by ChEMBL


Assay Description
Inhibition of mammalian Farnesyltransferase

Bioorg Med Chem Lett 11: 761-4 (2001)


BindingDB Entry DOI: 10.7270/Q26W99CH
More data for this
Ligand-Target Pair
ATP-dependent RNA helicase RhlE


(Plasmodium falciparum (malaria parasite P. falcipa...)		BDBM13320
PNG
(1-Methyl-1H-imidazole-4-sulfonic Acid [6-Cyano-1-(...)
Show SMILES CC(=C)CN(C1CN(Cc2cncn2C)c2ccc(cc2C1)C#N)S(=O)(=O)c1cn(C)cn1
Show InChI InChI=1S/C23H27N7O2S/c1-17(2)11-30(33(31,32)23-14-27(3)16-26-23)20-8-19-7-18(9-24)5-6-22(19)29(12-20)13-21-10-25-15-28(21)4/h5-7,10,14-16,20H,1,8,11-13H2,2-4H3
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n/an/a 0.600n/an/an/an/a7.537



University of Washington at Seattle



Assay Description
Assays for PFT activity were performed with a PFT-specific scintillation assay (SPA) kit (Amersham Biosciences, Piscataway, NJ). IC50 values were cal...

J Med Chem 48: 3704-13 (2005)


Article DOI: 10.1021/jm0491039
BindingDB Entry DOI: 10.7270/Q2BC3WSQ
More data for this
Ligand-Target Pair
ATP-dependent RNA helicase RhlE


(Plasmodium falciparum (malaria parasite P. falcipa...)		BDBM13323
PNG
(1-Methyl-1H-imidazole-4-sulfonic Acid Benzyl-[6-cy...)
Show SMILES Cn1cnc(c1)S(=O)(=O)N(Cc1ccccc1)C1CN(Cc2cncn2C)c2ccc(cc2C1)C#N
Show InChI InChI=1S/C26H27N7O2S/c1-30-17-26(29-19-30)36(34,35)33(14-20-6-4-3-5-7-20)23-11-22-10-21(12-27)8-9-25(22)32(15-23)16-24-13-28-18-31(24)2/h3-10,13,17-19,23H,11,14-16H2,1-2H3
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n/an/a 0.600n/an/an/an/a7.537



University of Washington at Seattle



Assay Description
Assays for PFT activity were performed with a PFT-specific scintillation assay (SPA) kit (Amersham Biosciences, Piscataway, NJ). IC50 values were cal...

J Med Chem 48: 3704-13 (2005)


Article DOI: 10.1021/jm0491039
BindingDB Entry DOI: 10.7270/Q2BC3WSQ
More data for this
Ligand-Target Pair
Protein farnesyltransferase/geranylgeranyltransferase type-1 subunit alpha


(Rattus norvegicus (rat))		BDBM13320
PNG
(1-Methyl-1H-imidazole-4-sulfonic Acid [6-Cyano-1-(...)
Show SMILES CC(=C)CN(C1CN(Cc2cncn2C)c2ccc(cc2C1)C#N)S(=O)(=O)c1cn(C)cn1
Show InChI InChI=1S/C23H27N7O2S/c1-17(2)11-30(33(31,32)23-14-27(3)16-26-23)20-8-19-7-18(9-24)5-6-22(19)29(12-20)13-21-10-25-15-28(21)4/h5-7,10,14-16,20H,1,8,11-13H2,2-4H3
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n/an/a 0.700n/an/an/an/an/an/a



University of Washington at Seattle



Assay Description
Assays for PFT activity were performed with a PFT-specific scintillation assay (SPA) kit (Amersham Biosciences, Piscataway, NJ). IC50 values were cal...

J Med Chem 48: 3704-13 (2005)


Article DOI: 10.1021/jm0491039
BindingDB Entry DOI: 10.7270/Q2BC3WSQ
More data for this
Ligand-Target Pair
Protein farnesyltransferase/geranylgeranyltransferase type-1 subunit alpha


(Rattus norvegicus (rat))		BDBM13321
PNG
(1-Methyl-1H-imidazole-4-sulfonic Acid (2-Bromoally...)
Show SMILES Cn1cnc(c1)S(=O)(=O)N(CC(Br)=C)C1CN(Cc2cncn2C)c2ccc(cc2C1)C#N
Show InChI InChI=1S/C22H24BrN7O2S/c1-16(23)10-30(33(31,32)22-13-27(2)15-26-22)19-7-18-6-17(8-24)4-5-21(18)29(11-19)12-20-9-25-14-28(20)3/h4-6,9,13-15,19H,1,7,10-12H2,2-3H3
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n/an/a 0.800n/an/an/an/an/an/a



University of Washington at Seattle



Assay Description
Assays for PFT activity were performed with a PFT-specific scintillation assay (SPA) kit (Amersham Biosciences, Piscataway, NJ). IC50 values were cal...

J Med Chem 48: 3704-13 (2005)


Article DOI: 10.1021/jm0491039
BindingDB Entry DOI: 10.7270/Q2BC3WSQ
More data for this
Ligand-Target Pair
ATP-dependent RNA helicase RhlE


(Plasmodium falciparum (malaria parasite P. falcipa...)		BDBM13328
PNG
(N-{6-cyano-1-[(1-methyl-1H-imidazol-5-yl)methyl]-1...)
Show SMILES Cc1onc(c1CN(C1CN(Cc2cncn2C)c2ccc(cc2C1)C#N)S(=O)(=O)c1ccccn1)-c1ccccc1
Show InChI InChI=1S/C31H29N7O3S/c1-22-28(31(35-41-22)24-8-4-3-5-9-24)20-38(42(39,40)30-10-6-7-13-34-30)26-15-25-14-23(16-32)11-12-29(25)37(18-26)19-27-17-33-21-36(27)2/h3-14,17,21,26H,15,18-20H2,1-2H3
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n/an/a 0.800n/an/an/an/a7.537



University of Washington at Seattle



Assay Description
Assays for PFT activity were performed with a PFT-specific scintillation assay (SPA) kit (Amersham Biosciences, Piscataway, NJ). IC50 values were cal...

J Med Chem 48: 3704-13 (2005)


Article DOI: 10.1021/jm0491039
BindingDB Entry DOI: 10.7270/Q2BC3WSQ
More data for this
Ligand-Target Pair
Dimer of Protein farnesyltransferase subunit beta


(Homo sapiens (Human))		BDBM16182
PNG
((2S)-2-[(4-{[(1H-imidazol-4-ylmethyl)amino]methyl}...)
Show SMILES CSCC[C@H](NC(=O)c1ccc(CNCc2cnc[nH]2)cc1-c1ccccc1C)C(O)=O |r|
Show InChI InChI=1S/C24H28N4O3S/c1-16-5-3-4-6-19(16)21-11-17(12-25-13-18-14-26-15-27-18)7-8-20(21)23(29)28-22(24(30)31)9-10-32-2/h3-8,11,14-15,22,25H,9-10,12-13H2,1-2H3,(H,26,27)(H,28,29)(H,30,31)/t22-/m0/s1
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n/an/a 0.860n/an/an/an/an/an/a



Yale University

Curated by ChEMBL


Assay Description
Inhibition of mammalian protein farnesyltransferase

J Med Chem 47: 432-45 (2004)


Article DOI: 10.1021/jm030236o
BindingDB Entry DOI: 10.7270/Q2TQ60Z4
More data for this
Ligand-Target Pair
ATP-dependent RNA helicase RhlE


(Plasmodium falciparum (malaria parasite P. falcipa...)		BDBM13319
PNG
(BMS-386914 | CHEMBL183536 | [[6-Cyano-1-(3-methyl-...)
Show SMILES Cn1cnc(c1)S(=O)(=O)N(CC(=O)OC(C)(C)C)C1CN(Cc2cncn2C)c2ccc(cc2C1)C#N
Show InChI InChI=1S/C25H31N7O4S/c1-25(2,3)36-24(33)15-32(37(34,35)23-14-29(4)17-28-23)20-9-19-8-18(10-26)6-7-22(19)31(12-20)13-21-11-27-16-30(21)5/h6-8,11,14,16-17,20H,9,12-13,15H2,1-5H3
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n/an/a 0.900n/an/an/an/a7.537



University of Washington at Seattle



Assay Description
Assays for PFT activity were performed with a PFT-specific scintillation assay (SPA) kit (Amersham Biosciences, Piscataway, NJ). IC50 values were cal...

J Med Chem 48: 3704-13 (2005)


Article DOI: 10.1021/jm0491039
BindingDB Entry DOI: 10.7270/Q2BC3WSQ
More data for this
Ligand-Target Pair
Protein farnesyltransferase subunit beta/geranylgeranyltransferase type-1 subunit alpha


(Homo sapiens (Human))		BDBM16182
PNG
((2S)-2-[(4-{[(1H-imidazol-4-ylmethyl)amino]methyl}...)
Show SMILES CSCC[C@H](NC(=O)c1ccc(CNCc2cnc[nH]2)cc1-c1ccccc1C)C(O)=O |r|
Show InChI InChI=1S/C24H28N4O3S/c1-16-5-3-4-6-19(16)21-11-17(12-25-13-18-14-26-15-27-18)7-8-20(21)23(29)28-22(24(30)31)9-10-32-2/h3-8,11,14-15,22,25H,9-10,12-13H2,1-2H3,(H,26,27)(H,28,29)(H,30,31)/t22-/m0/s1
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n/an/a 1n/an/an/an/an/an/a



Yale University

Curated by ChEMBL


Assay Description
Inhibition of mammalian Farnesyltransferase

Bioorg Med Chem Lett 11: 761-4 (2001)


BindingDB Entry DOI: 10.7270/Q26W99CH
More data for this
Ligand-Target Pair
ATP-dependent RNA helicase RhlE


(Plasmodium falciparum (malaria parasite P. falcipa...)		BDBM13325
PNG
(4-{[[6-Cyano-1-(3-methyl-3H-imidazol-4-ylmethyl)-1...)
Show SMILES Cn1cnc(c1)S(=O)(=O)N(CC1CCN(CC1)C(=O)OC(C)(C)C)C1CN(Cc2cncn2C)c2ccc(cc2C1)C#N
Show InChI InChI=1S/C30H40N8O4S/c1-30(2,3)42-29(39)36-10-8-22(9-11-36)16-38(43(40,41)28-19-34(4)21-33-28)25-13-24-12-23(14-31)6-7-27(24)37(17-25)18-26-15-32-20-35(26)5/h6-7,12,15,19-22,25H,8-11,13,16-18H2,1-5H3
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n/an/a 1.10n/an/an/an/a7.537



University of Washington at Seattle



Assay Description
Assays for PFT activity were performed with a PFT-specific scintillation assay (SPA) kit (Amersham Biosciences, Piscataway, NJ). IC50 values were cal...

J Med Chem 48: 3704-13 (2005)


Article DOI: 10.1021/jm0491039
BindingDB Entry DOI: 10.7270/Q2BC3WSQ
More data for this
Ligand-Target Pair
ATP-dependent RNA helicase RhlE


(Plasmodium falciparum (malaria parasite P. falcipa...)		BDBM13322
PNG
(N-tert-Butyl-2-[[6-cyano-1-(3-methyl-3H-imidazol-4...)
Show SMILES Cn1cnc(c1)S(=O)(=O)N(CC(=O)NC(C)(C)C)C1CN(Cc2cncn2C)c2ccc(cc2C1)C#N
Show InChI InChI=1S/C25H32N8O3S/c1-25(2,3)29-23(34)14-33(37(35,36)24-15-30(4)17-28-24)20-9-19-8-18(10-26)6-7-22(19)32(12-20)13-21-11-27-16-31(21)5/h6-8,11,15-17,20H,9,12-14H2,1-5H3,(H,29,34)
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n/an/a 1.20n/an/an/an/a7.537



University of Washington at Seattle



Assay Description
Assays for PFT activity were performed with a PFT-specific scintillation assay (SPA) kit (Amersham Biosciences, Piscataway, NJ). IC50 values were cal...

J Med Chem 48: 3704-13 (2005)


Article DOI: 10.1021/jm0491039
BindingDB Entry DOI: 10.7270/Q2BC3WSQ
More data for this
Ligand-Target Pair
Protein farnesyltransferase/geranylgeranyltransferase type-1 subunit alpha


(Rattus norvegicus (rat))		BDBM13323
PNG
(1-Methyl-1H-imidazole-4-sulfonic Acid Benzyl-[6-cy...)
Show SMILES Cn1cnc(c1)S(=O)(=O)N(Cc1ccccc1)C1CN(Cc2cncn2C)c2ccc(cc2C1)C#N
Show InChI InChI=1S/C26H27N7O2S/c1-30-17-26(29-19-30)36(34,35)33(14-20-6-4-3-5-7-20)23-11-22-10-21(12-27)8-9-25(22)32(15-23)16-24-13-28-18-31(24)2/h3-10,13,17-19,23H,11,14-16H2,1-2H3
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n/an/a 1.20n/an/an/an/an/an/a



University of Washington at Seattle



Assay Description
Assays for PFT activity were performed with a PFT-specific scintillation assay (SPA) kit (Amersham Biosciences, Piscataway, NJ). IC50 values were cal...

J Med Chem 48: 3704-13 (2005)


Article DOI: 10.1021/jm0491039
BindingDB Entry DOI: 10.7270/Q2BC3WSQ
More data for this
Ligand-Target Pair
ATP-dependent RNA helicase RhlE


(Plasmodium falciparum (malaria parasite P. falcipa...)		BDBM31423
PNG
(ethylenediamine scaffold, 4)
Show SMILES Cn1cnc(c1)S(=O)(=O)N(CCN(Cc1cncn1C)c1ccc(cc1)C#N)CC1CCN(CC1)C(=O)OC(C)(C)C
Show InChI InChI=1S/C29H40N8O4S/c1-29(2,3)41-28(38)35-12-10-24(11-13-35)18-37(42(39,40)27-20-33(4)22-32-27)15-14-36(19-26-17-31-21-34(26)5)25-8-6-23(16-30)7-9-25/h6-9,17,20-22,24H,10-15,18-19H2,1-5H3
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n/an/a 1.20n/an/an/an/a7.537



Duke University Medical Center



Assay Description
Assays for PfPFT activity were performed with a PFT-specific scintillation assay (SPA) kit (Amersham Biosciences, Piscataway, NJ). An amount of 1 uM ...

Chem Biol 16: 181-92 (2009)


Article DOI: 10.1016/j.chembiol.2009.01.014
BindingDB Entry DOI: 10.7270/Q22F7KR8
More data for this
Ligand-Target Pair
Protein farnesyltransferase/geranylgeranyltransferase type-1 subunit alpha


(Rattus norvegicus (rat))		BDBM13319
PNG
(BMS-386914 | CHEMBL183536 | [[6-Cyano-1-(3-methyl-...)
Show SMILES Cn1cnc(c1)S(=O)(=O)N(CC(=O)OC(C)(C)C)C1CN(Cc2cncn2C)c2ccc(cc2C1)C#N
Show InChI InChI=1S/C25H31N7O4S/c1-25(2,3)36-24(33)15-32(37(34,35)23-14-29(4)17-28-23)20-9-19-8-18(10-26)6-7-22(19)31(12-20)13-21-11-27-16-30(21)5/h6-8,11,14,16-17,20H,9,12-13,15H2,1-5H3
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n/an/a 1.20n/an/an/an/an/an/a



University of Washington at Seattle



Assay Description
Assays for PFT activity were performed with a PFT-specific scintillation assay (SPA) kit (Amersham Biosciences, Piscataway, NJ). IC50 values were cal...

J Med Chem 48: 3704-13 (2005)


Article DOI: 10.1021/jm0491039
BindingDB Entry DOI: 10.7270/Q2BC3WSQ
More data for this
Ligand-Target Pair
ATP-dependent RNA helicase RhlE


(Plasmodium falciparum (malaria parasite P. falcipa...)		BDBM13331
PNG
(N-tert-butyl-2-({6-isocyano-1-[(1-methyl-1H-imidaz...)
Show SMILES Cn1cncc1CN1CC(Cc2cc(ccc12)[N+]#[C-])N(CC(=O)NC(C)(C)C)S(=O)(=O)c1ccccn1
Show InChI InChI=1S/C26H31N7O3S/c1-26(2,3)30-24(34)17-33(37(35,36)25-8-6-7-11-29-25)21-13-19-12-20(27-4)9-10-23(19)32(15-21)16-22-14-28-18-31(22)5/h6-12,14,18,21H,13,15-17H2,1-3,5H3,(H,30,34)
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n/an/a 1.40n/an/an/an/a7.537



University of Washington at Seattle



Assay Description
Assays for PFT activity were performed with a PFT-specific scintillation assay (SPA) kit (Amersham Biosciences, Piscataway, NJ). IC50 values were cal...

J Med Chem 48: 3704-13 (2005)


Article DOI: 10.1021/jm0491039
BindingDB Entry DOI: 10.7270/Q2BC3WSQ
More data for this
Ligand-Target Pair
ATP-dependent RNA helicase RhlE


(Plasmodium falciparum (malaria parasite P. falcipa...)		BDBM13324
PNG
(1-Methyl-1H-imidazole-4-sulfonic Acid [6-Cyano-1-(...)
Show SMILES Cc1ccccc1CN(C1CN(Cc2cncn2C)c2ccc(cc2C1)C#N)S(=O)(=O)c1cn(C)cn1
Show InChI InChI=1S/C27H29N7O2S/c1-20-6-4-5-7-22(20)14-34(37(35,36)27-17-31(2)19-30-27)24-11-23-10-21(12-28)8-9-26(23)33(15-24)16-25-13-29-18-32(25)3/h4-10,13,17-19,24H,11,14-16H2,1-3H3
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n/an/a 1.5n/an/an/an/a7.537



University of Washington at Seattle



Assay Description
Assays for PFT activity were performed with a PFT-specific scintillation assay (SPA) kit (Amersham Biosciences, Piscataway, NJ). IC50 values were cal...

J Med Chem 48: 3704-13 (2005)


Article DOI: 10.1021/jm0491039
BindingDB Entry DOI: 10.7270/Q2BC3WSQ
More data for this
Ligand-Target Pair
Protein farnesyltransferase/geranylgeranyltransferase type-1 subunit alpha


(Rattus norvegicus (rat))		BDBM13322
PNG
(N-tert-Butyl-2-[[6-cyano-1-(3-methyl-3H-imidazol-4...)
Show SMILES Cn1cnc(c1)S(=O)(=O)N(CC(=O)NC(C)(C)C)C1CN(Cc2cncn2C)c2ccc(cc2C1)C#N
Show InChI InChI=1S/C25H32N8O3S/c1-25(2,3)29-23(34)14-33(37(35,36)24-15-30(4)17-28-24)20-9-19-8-18(10-26)6-7-22(19)32(12-20)13-21-11-27-16-31(21)5/h6-8,11,15-17,20H,9,12-14H2,1-5H3,(H,29,34)
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n/an/a 1.5n/an/an/an/an/an/a



University of Washington at Seattle



Assay Description
Assays for PFT activity were performed with a PFT-specific scintillation assay (SPA) kit (Amersham Biosciences, Piscataway, NJ). IC50 values were cal...

J Med Chem 48: 3704-13 (2005)


Article DOI: 10.1021/jm0491039
BindingDB Entry DOI: 10.7270/Q2BC3WSQ
More data for this
Ligand-Target Pair
Protein farnesyltransferase subunit beta/geranylgeranyltransferase type-1 subunit alpha


(Homo sapiens (Human))		BDBM50476682
PNG
(CHEMBL428712 | PB-43)
Show SMILES Cn1cncc1CN1CC(Cc2cc(ccc12)C#N)N(CCn1cccc1)S(=O)(=O)c1ccccn1
Show InChI InChI=1S/C26H27N7O2S/c1-30-20-28-17-24(30)19-32-18-23(15-22-14-21(16-27)7-8-25(22)32)33(13-12-31-10-4-5-11-31)36(34,35)26-6-2-3-9-29-26/h2-11,14,17,20,23H,12-13,15,18-19H2,1H3
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n/an/a 1.70n/an/an/an/an/an/a



University of Washington

Curated by ChEMBL


Assay Description
Inhibition of protein farnesyltransferase

J Med Chem 50: 4585-605 (2007)


Article DOI: 10.1021/jm0703340
BindingDB Entry DOI: 10.7270/Q2RX9FT9
More data for this
Ligand-Target Pair
Dimer of Protein farnesyltransferase subunit beta


(Homo sapiens (Human))		BDBM50067584
PNG
((S)-2-{[5-((R)-2-Amino-3-mercapto-propylamino)-bip...)
Show SMILES CSCC[C@H](NC(=O)c1ccc(NC[C@@H](N)CS)cc1-c1ccccc1)C(O)=O
Show InChI InChI=1S/C21H27N3O3S2/c1-29-10-9-19(21(26)27)24-20(25)17-8-7-16(23-12-15(22)13-28)11-18(17)14-5-3-2-4-6-14/h2-8,11,15,19,23,28H,9-10,12-13,22H2,1H3,(H,24,25)(H,26,27)/t15-,19+/m1/s1
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n/an/a 1.70n/an/an/an/an/an/a



Yale University

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma brucei protein farnesyltransferase

J Med Chem 47: 432-45 (2004)


Article DOI: 10.1021/jm030236o
BindingDB Entry DOI: 10.7270/Q2TQ60Z4
More data for this
Ligand-Target Pair
Protein farnesyltransferase/geranylgeranyltransferase type-1 subunit alpha


(Rattus norvegicus (rat))		BDBM13331
PNG
(N-tert-butyl-2-({6-isocyano-1-[(1-methyl-1H-imidaz...)
Show SMILES Cn1cncc1CN1CC(Cc2cc(ccc12)[N+]#[C-])N(CC(=O)NC(C)(C)C)S(=O)(=O)c1ccccn1
Show InChI InChI=1S/C26H31N7O3S/c1-26(2,3)30-24(34)17-33(37(35,36)25-8-6-7-11-29-25)21-13-19-12-20(27-4)9-10-23(19)32(15-21)16-22-14-28-18-31(22)5/h6-12,14,18,21H,13,15-17H2,1-3,5H3,(H,30,34)
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n/an/a 1.80n/an/an/an/an/an/a



University of Washington at Seattle



Assay Description
Assays for PFT activity were performed with a PFT-specific scintillation assay (SPA) kit (Amersham Biosciences, Piscataway, NJ). IC50 values were cal...

J Med Chem 48: 3704-13 (2005)


Article DOI: 10.1021/jm0491039
BindingDB Entry DOI: 10.7270/Q2BC3WSQ
More data for this
Ligand-Target Pair
Dimer of Protein farnesyltransferase subunit beta


(Homo sapiens (Human))		BDBM16182
PNG
((2S)-2-[(4-{[(1H-imidazol-4-ylmethyl)amino]methyl}...)
Show SMILES CSCC[C@H](NC(=O)c1ccc(CNCc2cnc[nH]2)cc1-c1ccccc1C)C(O)=O |r|
Show InChI InChI=1S/C24H28N4O3S/c1-16-5-3-4-6-19(16)21-11-17(12-25-13-18-14-26-15-27-18)7-8-20(21)23(29)28-22(24(30)31)9-10-32-2/h3-8,11,14-15,22,25H,9-10,12-13H2,1-2H3,(H,26,27)(H,28,29)(H,30,31)/t22-/m0/s1
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n/an/a 1.80n/an/an/an/an/an/a



Yale University

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma brucei protein farnesyltransferase

J Med Chem 47: 432-45 (2004)


Article DOI: 10.1021/jm030236o
BindingDB Entry DOI: 10.7270/Q2TQ60Z4
More data for this
Ligand-Target Pair
Protein farnesyltransferase subunit beta/geranylgeranyltransferase type-1 subunit alpha


(Homo sapiens (Human))		BDBM50476678
PNG
(CHEMBL395222)
Show SMILES Cn1cnc(c1)S(=O)(=O)N(Cc1ccc(cc1)-n1cccn1)C1CN(Cc2cncn2C)c2ccc(cc2C1)C#N
Show InChI InChI=1S/C29H29N9O2S/c1-34-19-29(32-21-34)41(39,40)38(16-22-4-7-25(8-5-22)37-11-3-10-33-37)26-13-24-12-23(14-30)6-9-28(24)36(17-26)18-27-15-31-20-35(27)2/h3-12,15,19-21,26H,13,16-18H2,1-2H3
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n/an/a 2.60n/an/an/an/an/an/a



University of Washington

Curated by ChEMBL


Assay Description
Inhibition of protein farnesyltransferase

J Med Chem 50: 4585-605 (2007)


Article DOI: 10.1021/jm0703340
BindingDB Entry DOI: 10.7270/Q2RX9FT9
More data for this
Ligand-Target Pair
ATP-dependent RNA helicase RhlE


(Plasmodium falciparum (malaria parasite P. falcipa...)		BDBM13327
PNG
(N-{6-cyano-1-[(1-methyl-1H-imidazol-5-yl)methyl]-1...)
Show SMILES Cn1cncc1CN1CC(Cc2cc(ccc12)C#N)N(Cc1ccccn1)S(=O)(=O)c1ccccn1
Show InChI InChI=1S/C26H25N7O2S/c1-31-19-28-15-24(31)18-32-17-23(13-21-12-20(14-27)8-9-25(21)32)33(16-22-6-2-4-10-29-22)36(34,35)26-7-3-5-11-30-26/h2-12,15,19,23H,13,16-18H2,1H3
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n/an/a 2.80n/an/an/an/a7.537



University of Washington at Seattle



Assay Description
Assays for PFT activity were performed with a PFT-specific scintillation assay (SPA) kit (Amersham Biosciences, Piscataway, NJ). IC50 values were cal...

J Med Chem 48: 3704-13 (2005)


Article DOI: 10.1021/jm0491039
BindingDB Entry DOI: 10.7270/Q2BC3WSQ
More data for this
Ligand-Target Pair
ATP-dependent RNA helicase RhlE


(Plasmodium falciparum (malaria parasite P. falcipa...)		BDBM31424
PNG
(ethylenediamine scaffold, 5)
Show SMILES Cc1ccccc1S(=O)(=O)N(CCN(Cc1cncn1C)c1ccc(cc1)C#N)CC1CCN(CC1)C(=O)OC(C)(C)C
Show InChI InChI=1S/C32H42N6O4S/c1-25-8-6-7-9-30(25)43(40,41)38(22-27-14-16-36(17-15-27)31(39)42-32(2,3)4)19-18-37(23-29-21-34-24-35(29)5)28-12-10-26(20-33)11-13-28/h6-13,21,24,27H,14-19,22-23H2,1-5H3
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n/an/a 3n/an/an/an/a7.537



Duke University Medical Center



Assay Description
Assays for PfPFT activity were performed with a PFT-specific scintillation assay (SPA) kit (Amersham Biosciences, Piscataway, NJ). An amount of 1 uM ...

Chem Biol 16: 181-92 (2009)


Article DOI: 10.1016/j.chembiol.2009.01.014
BindingDB Entry DOI: 10.7270/Q22F7KR8
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50234534
PNG
(CHEMBL4088945)
Show SMILES Cl.Cc1cc(C)cc(COc2ccc(cc2)N(CCN)C(=O)c2ccc(Cl)cc2Cl)c1
Show InChI InChI=1S/C24H24Cl2N2O2/c1-16-11-17(2)13-18(12-16)15-30-21-6-4-20(5-7-21)28(10-9-27)24(29)22-8-3-19(25)14-23(22)26/h3-8,11-14H,9-10,15,27H2,1-2H3
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n/an/a 3n/an/an/an/an/an/a



University of Washington

Curated by ChEMBL


Assay Description
Inhibition of human CYP3A4

Bioorg Med Chem 25: 1571-1584 (2017)


Article DOI: 10.1016/j.bmc.2016.11.019
BindingDB Entry DOI: 10.7270/Q20004C6
More data for this
Ligand-Target Pair
Protein farnesyltransferase subunit beta/geranylgeranyltransferase type-1 subunit alpha


(Homo sapiens (Human))		BDBM13328
PNG
(N-{6-cyano-1-[(1-methyl-1H-imidazol-5-yl)methyl]-1...)
Show SMILES Cc1onc(c1CN(C1CN(Cc2cncn2C)c2ccc(cc2C1)C#N)S(=O)(=O)c1ccccn1)-c1ccccc1
Show InChI InChI=1S/C31H29N7O3S/c1-22-28(31(35-41-22)24-8-4-3-5-9-24)20-38(42(39,40)30-10-6-7-13-34-30)26-15-25-14-23(16-32)11-12-29(25)37(18-26)19-27-17-33-21-36(27)2/h3-14,17,21,26H,15,18-20H2,1-2H3
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n/an/a 3n/an/an/an/an/an/a



University of Washington

Curated by ChEMBL


Assay Description
Inhibition of protein farnesyltransferase

J Med Chem 50: 4585-605 (2007)


Article DOI: 10.1021/jm0703340
BindingDB Entry DOI: 10.7270/Q2RX9FT9
More data for this
Ligand-Target Pair
Protein farnesyltransferase/geranylgeranyltransferase type-1 subunit alpha


(Rattus norvegicus (rat))		BDBM13328
PNG
(N-{6-cyano-1-[(1-methyl-1H-imidazol-5-yl)methyl]-1...)
Show SMILES Cc1onc(c1CN(C1CN(Cc2cncn2C)c2ccc(cc2C1)C#N)S(=O)(=O)c1ccccn1)-c1ccccc1
Show InChI InChI=1S/C31H29N7O3S/c1-22-28(31(35-41-22)24-8-4-3-5-9-24)20-38(42(39,40)30-10-6-7-13-34-30)26-15-25-14-23(16-32)11-12-29(25)37(18-26)19-27-17-33-21-36(27)2/h3-14,17,21,26H,15,18-20H2,1-2H3
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n/an/a 3n/an/an/an/an/an/a



University of Washington at Seattle



Assay Description
Assays for PFT activity were performed with a PFT-specific scintillation assay (SPA) kit (Amersham Biosciences, Piscataway, NJ). IC50 values were cal...

J Med Chem 48: 3704-13 (2005)


Article DOI: 10.1021/jm0491039
BindingDB Entry DOI: 10.7270/Q2BC3WSQ
More data for this
Ligand-Target Pair
Protein farnesyltransferase subunit beta/geranylgeranyltransferase type-1 subunit alpha


(Homo sapiens (Human))		BDBM50476685
PNG
(CHEMBL232104)
Show SMILES COC(=O)N1CCC(CN(C2CN(Cc3cncn3C)c3ccc(cc3C2)C#N)S(=O)(=O)c2ccccn2)CC1
Show InChI InChI=1S/C28H33N7O4S/c1-32-20-30-16-25(32)19-34-18-24(14-23-13-22(15-29)6-7-26(23)34)35(40(37,38)27-5-3-4-10-31-27)17-21-8-11-33(12-9-21)28(36)39-2/h3-7,10,13,16,20-21,24H,8-9,11-12,14,17-19H2,1-2H3
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n/an/a 3.20n/an/an/an/an/an/a



University of Washington

Curated by ChEMBL


Assay Description
Inhibition of protein farnesyltransferase

J Med Chem 50: 4585-605 (2007)


Article DOI: 10.1021/jm0703340
BindingDB Entry DOI: 10.7270/Q2RX9FT9
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Protein farnesyltransferase/geranylgeranyltransferase type-1 subunit alpha


(Rattus norvegicus (rat))		BDBM13325
PNG
(4-{[[6-Cyano-1-(3-methyl-3H-imidazol-4-ylmethyl)-1...)
Show SMILES Cn1cnc(c1)S(=O)(=O)N(CC1CCN(CC1)C(=O)OC(C)(C)C)C1CN(Cc2cncn2C)c2ccc(cc2C1)C#N
Show InChI InChI=1S/C30H40N8O4S/c1-30(2,3)42-29(39)36-10-8-22(9-11-36)16-38(43(40,41)28-19-34(4)21-33-28)25-13-24-12-23(14-31)6-7-27(24)37(17-25)18-26-15-32-20-35(26)5/h6-7,12,15,19-22,25H,8-11,13,16-18H2,1-5H3
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n/an/a 3.20n/an/an/an/an/an/a



University of Washington at Seattle



Assay Description
Assays for PFT activity were performed with a PFT-specific scintillation assay (SPA) kit (Amersham Biosciences, Piscataway, NJ). IC50 values were cal...

J Med Chem 48: 3704-13 (2005)


Article DOI: 10.1021/jm0491039
BindingDB Entry DOI: 10.7270/Q2BC3WSQ
More data for this
Ligand-Target Pair
Protein farnesyltransferase subunit beta/geranylgeranyltransferase type-1 subunit alpha


(Homo sapiens (Human))		BDBM13324
PNG
(1-Methyl-1H-imidazole-4-sulfonic Acid [6-Cyano-1-(...)
Show SMILES Cc1ccccc1CN(C1CN(Cc2cncn2C)c2ccc(cc2C1)C#N)S(=O)(=O)c1cn(C)cn1
Show InChI InChI=1S/C27H29N7O2S/c1-20-6-4-5-7-22(20)14-34(37(35,36)27-17-31(2)19-30-27)24-11-23-10-21(12-28)8-9-26(23)33(15-24)16-25-13-29-18-32(25)3/h4-10,13,17-19,24H,11,14-16H2,1-3H3
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n/an/a 3.40n/an/an/an/an/an/a



University of Washington

Curated by ChEMBL


Assay Description
Inhibition of protein farnesyltransferase

J Med Chem 50: 4585-605 (2007)


Article DOI: 10.1021/jm0703340
BindingDB Entry DOI: 10.7270/Q2RX9FT9
More data for this
Ligand-Target Pair
Protein farnesyltransferase/geranylgeranyltransferase type-1 subunit alpha


(Rattus norvegicus (rat))		BDBM13324
PNG
(1-Methyl-1H-imidazole-4-sulfonic Acid [6-Cyano-1-(...)
Show SMILES Cc1ccccc1CN(C1CN(Cc2cncn2C)c2ccc(cc2C1)C#N)S(=O)(=O)c1cn(C)cn1
Show InChI InChI=1S/C27H29N7O2S/c1-20-6-4-5-7-22(20)14-34(37(35,36)27-17-31(2)19-30-27)24-11-23-10-21(12-28)8-9-26(23)33(15-24)16-25-13-29-18-32(25)3/h4-10,13,17-19,24H,11,14-16H2,1-3H3
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n/an/a 3.40n/an/an/an/an/an/a



University of Washington at Seattle



Assay Description
Assays for PFT activity were performed with a PFT-specific scintillation assay (SPA) kit (Amersham Biosciences, Piscataway, NJ). IC50 values were cal...

J Med Chem 48: 3704-13 (2005)


Article DOI: 10.1021/jm0491039
BindingDB Entry DOI: 10.7270/Q2BC3WSQ
More data for this
Ligand-Target Pair
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