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Compile Data Set for Download or QSAR

Found 29 hits with Last Name = 'le' and Initial = 'hv'   
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
Ornithine aminotransferase, mitochondrial


(Homo sapiens (Human))
BDBM50121376
PNG
(GABACULINE)
Show SMILES N[C@@H]1CCCC(=C1)C(O)=O
Show InChI InChI=1S/C7H11NO2/c8-6-3-1-2-5(4-6)7(9)10/h4,6H,1-3,8H2,(H,9,10)/t6-/m1/s1
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2.10n/an/an/an/an/an/an/an/a



Hebrew University-Hadassah Medical Center

Curated by ChEMBL


Assay Description
Inhibition of human recombinant OAT using 1 mM alpha-ketoglutarate as substrate


ACS Med Chem Lett 6: 840-4 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00153
BindingDB Entry DOI: 10.7270/Q2TQ63B9
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Ornithine aminotransferase, mitochondrial


(Homo sapiens (Human))
BDBM50199989
PNG
((1S,3S)-3-amino-4-(2,2,2-trifluoro-1-trifluorometh...)
Show SMILES N[C@H]1C[C@H](CC1=C(C(F)(F)F)C(F)(F)F)C(O)=O
Show InChI InChI=1S/C9H9F6NO2/c10-8(11,12)6(9(13,14)15)4-1-3(7(17)18)2-5(4)16/h3,5H,1-2,16H2,(H,17,18)/t3-,5-/m0/s1
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4.20n/an/an/an/an/an/an/an/a



Hebrew University-Hadassah Medical Center

Curated by ChEMBL


Assay Description
Inhibition of human recombinant OAT using 1 mM alpha-ketoglutarate as substrate


ACS Med Chem Lett 6: 840-4 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00153
BindingDB Entry DOI: 10.7270/Q2TQ63B9
More data for this
Ligand-Target Pair
Gamma-amino-N-butyrate transaminase


(Homo sapiens (Human))
BDBM323799
PNG
((2S,4S)-4-Aminotetrahydrothiophene-2-carboxylic ac...)
Show SMILES N[C@@H]1CS[C@@H](C1)C(O)=O
Show InChI InChI=1S/C5H9NO2S/c6-3-1-4(5(7)8)9-2-3/h3-4H,1-2,6H2,(H,7,8)/t3-,4-/m0/s1
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1.82E+5n/an/an/an/an/an/an/an/a



Northwestern University

US Patent


Assay Description
Biochemical assays were performed using a Biotek Synergy H1 microplate reader. Prior to their evaluation, initial experiments were performed to confi...


US Patent US10189807 (2019)


Article DOI: 10.1016/j.bmcl.2005.03.055
BindingDB Entry DOI: 10.7270/Q2C82CDG
More data for this
Ligand-Target Pair
Gamma-amino-N-butyrate transaminase


(Homo sapiens (Human))
BDBM323800
PNG
((2R,4S)-4-Aminotetrahydrothiophene-2-carboxylic ac...)
Show SMILES N[C@@H]1CS[C@H](C1)C(O)=O
Show InChI InChI=1S/C5H9NO2S/c6-3-1-4(5(7)8)9-2-3/h3-4H,1-2,6H2,(H,7,8)/t3-,4+/m0/s1
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2.23E+6n/an/an/an/an/an/an/an/a



Northwestern University

US Patent


Assay Description
Biochemical assays were performed using a Biotek Synergy H1 microplate reader. Prior to their evaluation, initial experiments were performed to confi...


US Patent US10189807 (2019)


Article DOI: 10.1016/j.bmcl.2005.03.055
BindingDB Entry DOI: 10.7270/Q2C82CDG
More data for this
Ligand-Target Pair
Gamma-amino-N-butyrate transaminase


(Homo sapiens (Human))
BDBM50118886
PNG
(4-Amino-hex-5-enoic acid | CHEMBL89598 | US1018980...)
Show SMILES NC(CCC(O)=O)C=C
Show InChI InChI=1S/C6H11NO2/c1-2-5(7)3-4-6(8)9/h2,5H,1,3-4,7H2,(H,8,9)
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3.20E+6n/an/an/an/an/an/an/an/a



Northwestern University

US Patent


Assay Description
Biochemical assays were performed using a Biotek Synergy H1 microplate reader. Prior to their evaluation, initial experiments were performed to confi...


US Patent US10189807 (2019)


Article DOI: 10.1016/j.bmcl.2005.03.055
BindingDB Entry DOI: 10.7270/Q2C82CDG
More data for this
Ligand-Target Pair
Gamma-amino-N-butyrate transaminase


(Homo sapiens (Human))
BDBM323801
PNG
((4S)-4-Aminotetrahydrothiophene-2-carboxylic acid ...)
Show SMILES [NH3+][C@H]1C[C@H](C([O-])=O)S(=O)(=O)C1
Show InChI InChI=1S/C5H9NO4S/c6-3-1-4(5(7)8)11(9,10)2-3/h3-4H,1-2,6H2,(H,7,8)/t3-,4+/m0/s1
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3.20E+6n/an/an/an/an/an/an/an/a



Northwestern University

US Patent


Assay Description
Biochemical assays were performed using a Biotek Synergy H1 microplate reader. Prior to their evaluation, initial experiments were performed to confi...


US Patent US10189807 (2019)


Article DOI: 10.1016/j.bmcl.2005.03.055
BindingDB Entry DOI: 10.7270/Q2C82CDG
More data for this
Ligand-Target Pair
Gamma-amino-N-butyrate transaminase


(Homo sapiens (Human))
BDBM323803
PNG
(US10189807, Compound 21)
Show SMILES [NH3+][C@H]1CS[C@@H](C1)C([O-])=O
Show InChI InChI=1S/C5H9NO2S/c6-3-1-4(5(7)8)9-2-3/h3-4H,1-2,6H2,(H,7,8)/t3-,4+/m1/s1
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3.30E+6n/an/an/an/an/an/an/an/a



Northwestern University

US Patent


Assay Description
Biochemical assays were performed using a Biotek Synergy H1 microplate reader. Prior to their evaluation, initial experiments were performed to confi...


US Patent US10189807 (2019)


Article DOI: 10.1016/j.bmcl.2005.03.055
BindingDB Entry DOI: 10.7270/Q2C82CDG
More data for this
Ligand-Target Pair
Gamma-amino-N-butyrate transaminase


(Homo sapiens (Human))
BDBM323802
PNG
(US10189807, Compound 20)
Show SMILES [NH3+][C@H]1CS[C@H](C1)C([O-])=O
Show InChI InChI=1S/C5H9NO2S/c6-3-1-4(5(7)8)9-2-3/h3-4H,1-2,6H2,(H,7,8)/t3-,4-/m1/s1
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3.40E+6n/an/an/an/an/an/an/an/a



Northwestern University

US Patent


Assay Description
Biochemical assays were performed using a Biotek Synergy H1 microplate reader. Prior to their evaluation, initial experiments were performed to confi...


US Patent US10189807 (2019)


Article DOI: 10.1016/j.bmcl.2005.03.055
BindingDB Entry DOI: 10.7270/Q2C82CDG
More data for this
Ligand-Target Pair
Gamma-amino-N-butyrate transaminase


(Homo sapiens (Human))
BDBM323805
PNG
(US10189807, Compound 22)
Show SMILES [NH3+][C@@H]1CC(C([O-])=O)S(=O)(=O)C1
Show InChI InChI=1S/C5H9NO4S/c6-3-1-4(5(7)8)11(9,10)2-3/h3-4H,1-2,6H2,(H,7,8)/t3-,4?/m1/s1
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7.50E+6n/an/an/an/an/an/an/an/a



Northwestern University

US Patent


Assay Description
Biochemical assays were performed using a Biotek Synergy H1 microplate reader. Prior to their evaluation, initial experiments were performed to confi...


US Patent US10189807 (2019)


Article DOI: 10.1016/j.bmcl.2005.03.055
BindingDB Entry DOI: 10.7270/Q2C82CDG
More data for this
Ligand-Target Pair
Protein Farnesyltransferase (PFT) Chain B


(Homo sapiens (Human))
BDBM14459
PNG
((+)-4-[2-[4-(8-Chloro-3,10-dibromo-6,11-dihydro-5H...)
Show SMILES NC(=O)N1CCC(CC(=O)N2CCC(CC2)[C@H]2c3ncc(Br)cc3CCc3cc(Cl)cc(Br)c23)CC1
Show InChI InChI=1S/C27H31Br2ClN4O2/c28-20-12-19-2-1-18-13-21(30)14-22(29)24(18)25(26(19)32-15-20)17-5-9-33(10-6-17)23(35)11-16-3-7-34(8-4-16)27(31)36/h12-17,25H,1-11H2,(H2,31,36)/t25-/m1/s1
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n/an/a 1.90n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Farnesyl protein transferase


J Med Chem 42: 2125-35 (1999)


Article DOI: 10.1021/jm990030g
BindingDB Entry DOI: 10.7270/Q2ZS2VP9
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Protein Farnesyltransferase (PFT) Chain B


(Homo sapiens (Human))
BDBM50077853
PNG
(1-[4-(3,10-Dibromo-8-chloro-5,6-dihydro-benzo[5,6]...)
Show SMILES [O-][n+]1ccc(CC(=O)N2CCC(CC2)=C2c3ncc(Br)cc3CCc3cc(Cl)cc(Br)c23)cc1
Show InChI InChI=1S/C26H22Br2ClN3O2/c27-20-12-19-2-1-18-13-21(29)14-22(28)24(18)25(26(19)30-15-20)17-5-7-31(8-6-17)23(33)11-16-3-9-32(34)10-4-16/h3-4,9-10,12-15H,1-2,5-8,11H2
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n/an/a 3.90n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Farnesyl protein transferase


J Med Chem 42: 2125-35 (1999)


Article DOI: 10.1021/jm990030g
BindingDB Entry DOI: 10.7270/Q2ZS2VP9
More data for this
Ligand-Target Pair
Protein Farnesyltransferase (PFT) Chain B


(Homo sapiens (Human))
BDBM14471
PNG
((-)-4-[2-[4-(3,7-Dibromo-8-chloro-6,11-dihydro-5H-...)
Show SMILES NC(=O)N1CCC(CC(=O)N2CCC(CC2)[C@H]2c3ccc(Cl)c(Br)c3CCc3cc(Br)cnc23)CC1
Show InChI InChI=1S/C27H31Br2ClN4O2/c28-19-14-18-1-2-21-20(3-4-22(30)25(21)29)24(26(18)32-15-19)17-7-11-33(12-8-17)23(35)13-16-5-9-34(10-6-16)27(31)36/h3-4,14-17,24H,1-2,5-13H2,(H2,31,36)/t24-/m0/s1
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n/an/a 5n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Farnesyltransferase


J Med Chem 42: 2125-35 (1999)


Article DOI: 10.1021/jm990030g
BindingDB Entry DOI: 10.7270/Q2ZS2VP9
More data for this
Ligand-Target Pair
Protein Farnesyltransferase (PFT) Chain B


(Homo sapiens (Human))
BDBM50063372
PNG
(1-[4-((S)-3-Bromo-8-chloro-6,11-dihydro-5H-benzo[5...)
Show SMILES [O-][n+]1ccc(CC(=O)N2CCN(CC2)[C@H]2c3ccc(Cl)cc3CCc3cc(Br)cnc23)cc1
Show InChI InChI=1S/C25H24BrClN4O2/c26-20-14-19-2-1-18-15-21(27)3-4-22(18)25(24(19)28-16-20)30-11-9-29(10-12-30)23(32)13-17-5-7-31(33)8-6-17/h3-8,14-16,25H,1-2,9-13H2/t25-/m0/s1
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n/an/a 11n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Farnesyl protein transferase


J Med Chem 42: 2125-35 (1999)


Article DOI: 10.1021/jm990030g
BindingDB Entry DOI: 10.7270/Q2ZS2VP9
More data for this
Ligand-Target Pair
Protein Farnesyltransferase (PFT) Chain B


(Homo sapiens (Human))
BDBM50063359
PNG
(1-[4-((R)-3-Bromo-8-chloro-6,11-dihydro-5H-benzo[5...)
Show SMILES [O-][n+]1ccc(CC(=O)N2CCN(CC2)[C@@H]2c3ccc(Cl)cc3CCc3cc(Br)cnc23)cc1
Show InChI InChI=1S/C25H24BrClN4O2/c26-20-14-19-2-1-18-15-21(27)3-4-22(18)25(24(19)28-16-20)30-11-9-29(10-12-30)23(32)13-17-5-7-31(33)8-6-17/h3-8,14-16,25H,1-2,9-13H2/t25-/m1/s1
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n/an/a 25n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Farnesyl protein transferase


J Med Chem 42: 2125-35 (1999)


Article DOI: 10.1021/jm990030g
BindingDB Entry DOI: 10.7270/Q2ZS2VP9
More data for this
Ligand-Target Pair
Protein Farnesyltransferase (PFT) Chain B


(Homo sapiens (Human))
BDBM50063412
PNG
(4-{2-[4-((R)-3-Bromo-8-chloro-6,11-dihydro-5H-benz...)
Show SMILES NC(=O)N1CCC(CC(=O)N2CCN(CC2)[C@@H]2c3ccc(Cl)cc3CCc3cc(Br)cnc23)CC1
Show InChI InChI=1S/C26H31BrClN5O2/c27-20-14-19-2-1-18-15-21(28)3-4-22(18)25(24(19)30-16-20)32-11-9-31(10-12-32)23(34)13-17-5-7-33(8-6-17)26(29)35/h3-4,14-17,25H,1-2,5-13H2,(H2,29,35)/t25-/m1/s1
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n/an/a 43n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Farnesyltransferase


J Med Chem 42: 2125-35 (1999)


Article DOI: 10.1021/jm990030g
BindingDB Entry DOI: 10.7270/Q2ZS2VP9
More data for this
Ligand-Target Pair
Protein Farnesyltransferase (PFT) Chain B


(Homo sapiens (Human))
BDBM50063379
PNG
(1-[4-((S)-3-Bromo-8-chloro-6,11-dihydro-5H-benzo[5...)
Show SMILES CN1CCC(CC(=O)N2CCN(CC2)[C@H]2c3ccc(Cl)cc3CCc3cc(Br)cnc23)CC1
Show InChI InChI=1S/C26H32BrClN4O/c1-30-8-6-18(7-9-30)14-24(33)31-10-12-32(13-11-31)26-23-5-4-22(28)16-19(23)2-3-20-15-21(27)17-29-25(20)26/h4-5,15-18,26H,2-3,6-14H2,1H3/t26-/m0/s1
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n/an/a 50n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Farnesyl protein transferase


J Med Chem 42: 2125-35 (1999)


Article DOI: 10.1021/jm990030g
BindingDB Entry DOI: 10.7270/Q2ZS2VP9
More data for this
Ligand-Target Pair
Protein Farnesyltransferase (PFT) Chain B


(Homo sapiens (Human))
BDBM14455
PNG
(3-bromo-4-pyridylacetyl N-oxide 1 | 4-[2-(4-{6-bro...)
Show SMILES [O-][n+]1ccc(CC(=O)N2CCC(CC2)=C2c3ccc(Cl)cc3CCc3cc(Br)cnc23)cc1
Show InChI InChI=1S/C26H23BrClN3O2/c27-21-14-20-2-1-19-15-22(28)3-4-23(19)25(26(20)29-16-21)18-7-9-30(10-8-18)24(32)13-17-5-11-31(33)12-6-17/h3-6,11-12,14-16H,1-2,7-10,13H2
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n/an/a 52n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Farnesyl protein transferase


J Med Chem 42: 2125-35 (1999)


Article DOI: 10.1021/jm990030g
BindingDB Entry DOI: 10.7270/Q2ZS2VP9
More data for this
Ligand-Target Pair
Protein Farnesyltransferase (PFT) Chain B


(Homo sapiens (Human))
BDBM50063453
PNG
(1-[4-((S)-8-chloro-6,11-dihydro-5H-benzo[5,6]cyclo...)
Show SMILES Clc1ccc2[C@H](N3CCN(CC3)C(=O)Cc3ccncc3)c3ncccc3CCc2c1
Show InChI InChI=1S/C25H25ClN4O/c26-21-5-6-22-20(17-21)4-3-19-2-1-9-28-24(19)25(22)30-14-12-29(13-15-30)23(31)16-18-7-10-27-11-8-18/h1-2,5-11,17,25H,3-4,12-16H2/t25-/m0/s1
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n/an/a 140n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Farnesyltransferase


J Med Chem 42: 2125-35 (1999)


Article DOI: 10.1021/jm990030g
BindingDB Entry DOI: 10.7270/Q2ZS2VP9
More data for this
Ligand-Target Pair
Protein Farnesyltransferase (PFT) Chain B


(Homo sapiens (Human))
BDBM14454
PNG
(1-(4-pyridylacetyl)-4-(8-chloro-5,6-dihydro-11H-be...)
Show SMILES Clc1ccc2c(CCc3cccnc3C2=C2CCN(CC2)C(=O)Cc2ccncc2)c1
Show InChI InChI=1S/C26H24ClN3O/c27-22-5-6-23-21(17-22)4-3-20-2-1-11-29-26(20)25(23)19-9-14-30(15-10-19)24(31)16-18-7-12-28-13-8-18/h1-2,5-8,11-13,17H,3-4,9-10,14-16H2
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n/an/a 250n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Farnesyltransferase


J Med Chem 42: 2125-35 (1999)


Article DOI: 10.1021/jm990030g
BindingDB Entry DOI: 10.7270/Q2ZS2VP9
More data for this
Ligand-Target Pair
Protein Farnesyltransferase (PFT) Chain B


(Homo sapiens (Human))
BDBM14460
PNG
((-)-4-[2-[4-(8-Chloro-3,10-dibromo-6,11-dihydro-5H...)
Show SMILES NC(=O)N1CCC(CC(=O)N2CCC(CC2)[C@@H]2c3ncc(Br)cc3CCc3cc(Cl)cc(Br)c23)CC1
Show InChI InChI=1S/C27H31Br2ClN4O2/c28-20-12-19-2-1-18-13-21(30)14-22(29)24(18)25(26(19)32-15-20)17-5-9-33(10-6-17)23(35)11-16-3-7-34(8-4-16)27(31)36/h12-17,25H,1-11H2,(H2,31,36)/t25-/m0/s1
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n/an/a 378n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Farnesyltransferase


J Med Chem 42: 2125-35 (1999)


Article DOI: 10.1021/jm990030g
BindingDB Entry DOI: 10.7270/Q2ZS2VP9
More data for this
Ligand-Target Pair
Protein Farnesyltransferase (PFT) Chain B


(Homo sapiens (Human))
BDBM50063401
PNG
(1-[4-((R)-8-Chloro-6,11-dihydro-5H-benzo[5,6]cyclo...)
Show SMILES Clc1ccc2[C@@H](N3CCN(CC3)C(=O)Cc3ccncc3)c3ncccc3CCc2c1
Show InChI InChI=1S/C25H25ClN4O/c26-21-5-6-22-20(17-21)4-3-19-2-1-9-28-24(19)25(22)30-14-12-29(13-15-30)23(31)16-18-7-10-27-11-8-18/h1-2,5-11,17,25H,3-4,12-16H2/t25-/m1/s1
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n/an/a 500n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Farnesyltransferase


J Med Chem 42: 2125-35 (1999)


Article DOI: 10.1021/jm990030g
BindingDB Entry DOI: 10.7270/Q2ZS2VP9
More data for this
Ligand-Target Pair
Protein Farnesyltransferase (PFT) Chain B


(Homo sapiens (Human))
BDBM50061458
PNG
(1-[4-(8-Chloro-5,6-dihydro-benzo[5,6]cyclohepta[1,...)
Show SMILES [O-][n+]1ccc(CC(=O)N2CCC(CC2)=C2c3ccc(Cl)cc3CCc3cccnc23)cc1
Show InChI InChI=1S/C26H24ClN3O2/c27-22-5-6-23-21(17-22)4-3-20-2-1-11-28-26(20)25(23)19-9-12-29(13-10-19)24(31)16-18-7-14-30(32)15-8-18/h1-2,5-8,11,14-15,17H,3-4,9-10,12-13,16H2
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n/an/a 530n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Farnesyl protein transferase


J Med Chem 42: 2125-35 (1999)


Article DOI: 10.1021/jm990030g
BindingDB Entry DOI: 10.7270/Q2ZS2VP9
More data for this
Ligand-Target Pair
kinesin spindle protein


(Homo sapiens (Human))
BDBM92866
PNG
(KSP Inhibitor, 4g)
Show SMILES COc1ccc(Nc2nc3cc(ccc3n2Cc2ccccc2OC(F)(F)F)C(O)=O)cc1
Show InChI InChI=1S/C23H18F3N3O4/c1-32-17-9-7-16(8-10-17)27-22-28-18-12-14(21(30)31)6-11-19(18)29(22)13-15-4-2-3-5-20(15)33-23(24,25)26/h2-12H,13H2,1H3,(H,27,28)(H,30,31)
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n/an/an/a 3.40E+3n/an/an/an/an/a



Merck Research Laboratories



Assay Description
Binding assay using temperature-dependent circular dichroism (TdCD). In TdCD, the loss of protein secondary structure was monitored as a function of...


Biochemistry 49: 8350-8 (2010)


Article DOI: 10.1021/bi1005283
BindingDB Entry DOI: 10.7270/Q22V2DQ0
More data for this
Ligand-Target Pair
kinesin spindle protein


(Homo sapiens (Human))
BDBM50293759
PNG
(2-(4-methoxyphenylamino)-1-(2-(trifluoromethyl)ben...)
Show SMILES COc1ccc(Nc2nc3cc(ccc3n2Cc2ccccc2C(F)(F)F)C(O)=O)cc1
Show InChI InChI=1S/C23H18F3N3O3/c1-32-17-9-7-16(8-10-17)27-22-28-19-12-14(21(30)31)6-11-20(19)29(22)13-15-4-2-3-5-18(15)23(24,25)26/h2-12H,13H2,1H3,(H,27,28)(H,30,31)
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n/an/an/a 1.20E+3n/an/an/an/an/a



Merck Research Laboratories



Assay Description
Binding assay using temperature-dependent circular dichroism (TdCD). In TdCD, the loss of protein secondary structure was monitored as a function of...


Biochemistry 49: 8350-8 (2010)


Article DOI: 10.1021/bi1005283
BindingDB Entry DOI: 10.7270/Q22V2DQ0
More data for this
Ligand-Target Pair
kinesin spindle protein


(Homo sapiens (Human))
BDBM50293744
PNG
(2-(4-sulfamoylphenylamino)-1-(2-(trifluoromethyl)b...)
Show SMILES NC(=O)c1ccc2n(Cc3ccccc3C(F)(F)F)c(Nc3ccc(cc3)S(N)(=O)=O)nc2c1
Show InChI InChI=1S/C22H18F3N5O3S/c23-22(24,25)17-4-2-1-3-14(17)12-30-19-10-5-13(20(26)31)11-18(19)29-21(30)28-15-6-8-16(9-7-15)34(27,32)33/h1-11H,12H2,(H2,26,31)(H,28,29)(H2,27,32,33)
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n/an/an/a 600n/an/an/an/an/a



Merck Research Laboratories



Assay Description
Binding assay using temperature-dependent circular dichroism (TdCD). In TdCD, the loss of protein secondary structure was monitored as a function of...


Biochemistry 49: 8350-8 (2010)


Article DOI: 10.1021/bi1005283
BindingDB Entry DOI: 10.7270/Q22V2DQ0
More data for this
Ligand-Target Pair
kinesin spindle protein


(Homo sapiens (Human))
BDBM92865
PNG
(KSP Inhibitor, 4d)
Show SMILES COc1ccc(Nc2nc3cc(ccc3n2Cc2ccccc2OC)C(O)=O)cc1
Show InChI InChI=1S/C23H21N3O4/c1-29-18-10-8-17(9-11-18)24-23-25-19-13-15(22(27)28)7-12-20(19)26(23)14-16-5-3-4-6-21(16)30-2/h3-13H,14H2,1-2H3,(H,24,25)(H,27,28)
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n/an/an/a 5.00E+3n/an/an/an/an/a



Merck Research Laboratories



Assay Description
Binding assay using temperature-dependent circular dichroism (TdCD). In TdCD, the loss of protein secondary structure was monitored as a function of...


Biochemistry 49: 8350-8 (2010)


Article DOI: 10.1021/bi1005283
BindingDB Entry DOI: 10.7270/Q22V2DQ0
More data for this
Ligand-Target Pair
kinesin spindle protein


(Homo sapiens (Human))
BDBM92864
PNG
(KSP Inhibitor, 4c)
Show SMILES OC(=O)c1ccc2n(Cc3ccccc3C(F)(F)F)c(Nc3ccc(OCc4ccccc4)cc3)nc2c1
Show InChI InChI=1S/C29H22F3N3O3/c30-29(31,32)24-9-5-4-8-21(24)17-35-26-15-10-20(27(36)37)16-25(26)34-28(35)33-22-11-13-23(14-12-22)38-18-19-6-2-1-3-7-19/h1-16H,17-18H2,(H,33,34)(H,36,37)
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n/an/an/a 1.40E+4n/an/an/an/an/a



Merck Research Laboratories



Assay Description
Binding assay using temperature-dependent circular dichroism (TdCD). In TdCD, the loss of protein secondary structure was monitored as a function of...


Biochemistry 49: 8350-8 (2010)


Article DOI: 10.1021/bi1005283
BindingDB Entry DOI: 10.7270/Q22V2DQ0
More data for this
Ligand-Target Pair
kinesin spindle protein


(Homo sapiens (Human))
BDBM50293753
PNG
(2-(4-(methylsulfonyl)phenylamino)-1-(2-(trifluorom...)
Show SMILES CS(=O)(=O)c1ccc(Nc2nc3cc(ccc3n2Cc2ccccc2C(F)(F)F)C(N)=O)cc1
Show InChI InChI=1S/C23H19F3N4O3S/c1-34(32,33)17-9-7-16(8-10-17)28-22-29-19-12-14(21(27)31)6-11-20(19)30(22)13-15-4-2-3-5-18(15)23(24,25)26/h2-12H,13H2,1H3,(H2,27,31)(H,28,29)
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n/an/an/a 2.50E+3n/an/an/an/an/a



Merck Research Laboratories



Assay Description
Binding assay using temperature-dependent circular dichroism (TdCD). In TdCD, the loss of protein secondary structure was monitored as a function of...


Biochemistry 49: 8350-8 (2010)


Article DOI: 10.1021/bi1005283
BindingDB Entry DOI: 10.7270/Q22V2DQ0
More data for this
Ligand-Target Pair
kinesin spindle protein


(Homo sapiens (Human))
BDBM50293756
PNG
(2-(4-(methylthio)phenylamino)-1-(2-(trifluoromethy...)
Show SMILES CSc1ccc(Nc2nc3cc(ccc3n2Cc2ccccc2C(F)(F)F)C(N)=O)cc1
Show InChI InChI=1S/C23H19F3N4OS/c1-32-17-9-7-16(8-10-17)28-22-29-19-12-14(21(27)31)6-11-20(19)30(22)13-15-4-2-3-5-18(15)23(24,25)26/h2-12H,13H2,1H3,(H2,27,31)(H,28,29)
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n/an/an/a 2.00E+3n/an/an/an/an/a



Merck Research Laboratories



Assay Description
Binding assay using temperature-dependent circular dichroism (TdCD). In TdCD, the loss of protein secondary structure was monitored as a function of...


Biochemistry 49: 8350-8 (2010)


Article DOI: 10.1021/bi1005283
BindingDB Entry DOI: 10.7270/Q22V2DQ0
More data for this
Ligand-Target Pair