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11 similar compounds to monomer 50007794

Compile data set for download or QSAR
Wt: 358.4
BDBM50007817
Wt: 489.0
BDBM50007782
Wt: 495.9
BDBM50007784
Wt: 390.4
BDBM50007791
Wt: 706.6
BDBM50007804
Wt: 368.4
BDBM50007809
Wt: 474.9
BDBM50007781
Wt: 447.9
BDBM50007783
Wt: 396.5
BDBM50007812
Wt: 362.4
BDBM50007814
Wt: 756.7
BDBM50007803

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 22 hits for monomerid = 50007817,50007782,50007784,50007791,50007804,50007809,50007781,50007783,50007812,50007814,50007803   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Dihydrofolate Reductase (DHFR)


(Staphylococcus aureus)
BDBM50007817
PNG
(CHEMBL3234115)
Show SMILES COc1ccc(cc1C(C)C#Cc1c(C)nc(N)nc1N)-c1ccccc1
Show InChI InChI=1S/C22H22N4O/c1-14(9-11-18-15(2)25-22(24)26-21(18)23)19-13-17(10-12-20(19)27-3)16-7-5-4-6-8-16/h4-8,10,12-14H,1-3H3,(H4,23,24,25,26)
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US Patent
n/an/a 75n/an/an/an/an/an/a



University of Connecticut

US Patent


Assay Description
Heterocyclic analogs of propargyl-linked inhibitors of the third generation analogs were evaluated in enzyme inhibition assays, assessed for S. aur...


US Patent US8853228 (2014)


BindingDB Entry DOI: 10.7270/Q2TD9W1T
More data for this
Ligand-Target Pair
Papain-like protease (PLpro)


(Human SARS coronavirus (SARS-CoV))
BDBM50007791
PNG
(CHEMBL3233815 | med.21724, Compound 168)
Show SMILES C[C@@H](N1CCC(CC1)C(=O)NCc1cccc(F)c1)c1cccc2ccccc12
Show InChI InChI=1S/C25H27FN2O/c1-18(23-11-5-8-20-7-2-3-10-24(20)23)28-14-12-21(13-15-28)25(29)27-17-19-6-4-9-22(26)16-19/h2-11,16,18,21H,12-15,17H2,1H3,(H,27,29)/t18-/m1/s1
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n/an/a 150n/an/an/an/an/an/a



University of Bonn



Assay Description
This is a review article.


Med Res Rev (2020)


Article DOI: 10.1002/med.21724
BindingDB Entry DOI: 10.7270/Q2JS9ST6
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50007817
PNG
(CHEMBL3234115)
Show SMILES COc1ccc(cc1C(C)C#Cc1c(C)nc(N)nc1N)-c1ccccc1
Show InChI InChI=1S/C22H22N4O/c1-14(9-11-18-15(2)25-22(24)26-21(18)23)19-13-17(10-12-20(19)27-3)16-7-5-4-6-8-16/h4-8,10,12-14H,1-3H3,(H4,23,24,25,26)
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US Patent
n/an/a 97n/an/an/an/an/an/a



University of Connecticut

US Patent


Assay Description
Heterocyclic analogs of propargyl-linked inhibitors of the third generation analogs were evaluated in enzyme inhibition assays, assessed for S. aur...


US Patent US8853228 (2014)


BindingDB Entry DOI: 10.7270/Q2TD9W1T
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50007781
PNG
(CHEMBL3233790)
Show SMILES CCN1CCN(C\C=C\C(=O)Nc2cc3c(Nc4ccc(F)c(Cl)c4)ncnc3s2)CC1
Show InChI InChI=1S/C22H24ClFN6OS/c1-2-29-8-10-30(11-9-29)7-3-4-19(31)28-20-13-16-21(25-14-26-22(16)32-20)27-15-5-6-18(24)17(23)12-15/h3-6,12-14H,2,7-11H2,1H3,(H,28,31)(H,25,26,27)/b4-3+
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n/an/a 35n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of wild type EGFR domain (unknown origin) expressed in baculovirus expression system using Poly(Glu:Tyr)4:1 substrate after 60 mins by ELI...


Bioorg Med Chem 22: 2366-78 (2014)


Article DOI: 10.1016/j.bmc.2014.01.035
BindingDB Entry DOI: 10.7270/Q2QC051F
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50007782
PNG
(CHEMBL3233791)
Show SMILES CC(C)N1CCN(C\C=C\C(=O)Nc2cc3c(Nc4ccc(F)c(Cl)c4)ncnc3s2)CC1
Show InChI InChI=1S/C23H26ClFN6OS/c1-15(2)31-10-8-30(9-11-31)7-3-4-20(32)29-21-13-17-22(26-14-27-23(17)33-21)28-16-5-6-19(25)18(24)12-16/h3-6,12-15H,7-11H2,1-2H3,(H,29,32)(H,26,27,28)/b4-3+
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n/an/a 34n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of wild type EGFR domain (unknown origin) expressed in baculovirus expression system using Poly(Glu:Tyr)4:1 substrate after 60 mins by ELI...


Bioorg Med Chem 22: 2366-78 (2014)


Article DOI: 10.1016/j.bmc.2014.01.035
BindingDB Entry DOI: 10.7270/Q2QC051F
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50007783
PNG
(CHEMBL3233792)
Show SMILES Fc1ccc(Nc2ncnc3sc(NC(=O)\C=C\CN4CCOCC4)cc23)cc1Cl
Show InChI InChI=1S/C20H19ClFN5O2S/c21-15-10-13(3-4-16(15)22)25-19-14-11-18(30-20(14)24-12-23-19)26-17(28)2-1-5-27-6-8-29-9-7-27/h1-4,10-12H,5-9H2,(H,26,28)(H,23,24,25)/b2-1+
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n/an/a 3n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of wild type EGFR domain (unknown origin) expressed in baculovirus expression system using Poly(Glu:Tyr)4:1 substrate after 60 mins by ELI...


Bioorg Med Chem 22: 2366-78 (2014)


Article DOI: 10.1016/j.bmc.2014.01.035
BindingDB Entry DOI: 10.7270/Q2QC051F
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50007784
PNG
(CHEMBL3233793)
Show SMILES Fc1ccc(Nc2ncnc3sc(NC(=O)\C=C\CN4CCS(=O)(=O)CC4)cc23)cc1Cl
Show InChI InChI=1S/C20H19ClFN5O3S2/c21-15-10-13(3-4-16(15)22)25-19-14-11-18(31-20(14)24-12-23-19)26-17(28)2-1-5-27-6-8-32(29,30)9-7-27/h1-4,10-12H,5-9H2,(H,26,28)(H,23,24,25)/b2-1+
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n/an/a 29n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of wild type EGFR domain (unknown origin) expressed in baculovirus expression system using Poly(Glu:Tyr)4:1 substrate after 60 mins by ELI...


Bioorg Med Chem 22: 2366-78 (2014)


Article DOI: 10.1016/j.bmc.2014.01.035
BindingDB Entry DOI: 10.7270/Q2QC051F
More data for this
Ligand-Target Pair
Ubiquitin carboxyl-terminal hydrolase 8


(Homo sapiens (Human))
BDBM50007791
PNG
(CHEMBL3233815 | med.21724, Compound 168)
Show SMILES C[C@@H](N1CCC(CC1)C(=O)NCc1cccc(F)c1)c1cccc2ccccc12
Show InChI InChI=1S/C25H27FN2O/c1-18(23-11-5-8-20-7-2-3-10-24(20)23)28-14-12-21(13-15-28)25(29)27-17-19-6-4-9-22(26)16-19/h2-11,16,18,21H,12-15,17H2,1H3,(H,27,29)/t18-/m1/s1
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n/an/a>1.00E+5n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of human USP8 using Ub-rhodamine 110 as substrate


J Med Chem 57: 2393-412 (2014)


Article DOI: 10.1021/jm401712t
BindingDB Entry DOI: 10.7270/Q2KK9DBM
More data for this
Ligand-Target Pair
Ubiquitin carboxyl-terminal hydrolase 20


(Homo sapiens (Human))
BDBM50007791
PNG
(CHEMBL3233815 | med.21724, Compound 168)
Show SMILES C[C@@H](N1CCC(CC1)C(=O)NCc1cccc(F)c1)c1cccc2ccccc12
Show InChI InChI=1S/C25H27FN2O/c1-18(23-11-5-8-20-7-2-3-10-24(20)23)28-14-12-21(13-15-28)25(29)27-17-19-6-4-9-22(26)16-19/h2-11,16,18,21H,12-15,17H2,1H3,(H,27,29)/t18-/m1/s1
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n/an/a>1.00E+5n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of human USP20 using Ub-rhodamine 110 as substrate


J Med Chem 57: 2393-412 (2014)


Article DOI: 10.1021/jm401712t
BindingDB Entry DOI: 10.7270/Q2KK9DBM
More data for this
Ligand-Target Pair
Ubiquitin carboxyl-terminal hydrolase 21


(Homo sapiens (Human))
BDBM50007791
PNG
(CHEMBL3233815 | med.21724, Compound 168)
Show SMILES C[C@@H](N1CCC(CC1)C(=O)NCc1cccc(F)c1)c1cccc2ccccc12
Show InChI InChI=1S/C25H27FN2O/c1-18(23-11-5-8-20-7-2-3-10-24(20)23)28-14-12-21(13-15-28)25(29)27-17-19-6-4-9-22(26)16-19/h2-11,16,18,21H,12-15,17H2,1H3,(H,27,29)/t18-/m1/s1
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n/an/a>3.10E+4n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of human USP21 using Ub-rhodamine 110 as substrate


J Med Chem 57: 2393-412 (2014)


Article DOI: 10.1021/jm401712t
BindingDB Entry DOI: 10.7270/Q2KK9DBM
More data for this
Ligand-Target Pair
Replicase polyprotein 1a


(Human coronavirus NL63)
BDBM50007791
PNG
(CHEMBL3233815 | med.21724, Compound 168)
Show SMILES C[C@@H](N1CCC(CC1)C(=O)NCc1cccc(F)c1)c1cccc2ccccc12
Show InChI InChI=1S/C25H27FN2O/c1-18(23-11-5-8-20-7-2-3-10-24(20)23)28-14-12-21(13-15-28)25(29)27-17-19-6-4-9-22(26)16-19/h2-11,16,18,21H,12-15,17H2,1H3,(H,27,29)/t18-/m1/s1
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n/an/a 3.30E+4n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of human coronavirus NL63 PLP2 (amino acids 1565 to 1894) expressed in Escherichia coli BL21 (DE3) cells assessed as reduction of AMC rele...


J Med Chem 57: 2393-412 (2014)


Article DOI: 10.1021/jm401712t
BindingDB Entry DOI: 10.7270/Q2KK9DBM
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50007803
PNG
(CHEMBL3234039)
Show SMILES Cl.CC1=CC2CC(C1)c1c(C2)nc2cc(Cl)ccc2c1NCCCCCCCCCCCNC(=O)c1cc(O)c2C(=O)c3c(O)cccc3C(=O)c2c1
Show InChI InChI=1S/C43H46ClN3O5.ClH/c1-25-18-26-20-27(19-25)37-34(21-26)47-33-24-29(44)14-15-30(33)40(37)45-16-9-7-5-3-2-4-6-8-10-17-46-43(52)28-22-32-39(36(49)23-28)42(51)38-31(41(32)50)12-11-13-35(38)48;/h11-15,18,22-24,26-27,48-49H,2-10,16-17,19-21H2,1H3,(H,45,47)(H,46,52);1H
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n/an/a 17n/an/an/an/an/an/a



Universitat de Barcelona

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated for 20 mins by Ellman's method


J Med Chem 57: 2549-67 (2014)


Article DOI: 10.1021/jm401824w
BindingDB Entry DOI: 10.7270/Q2FX7BZ9
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50007804
PNG
(CHEMBL3234040)
Show SMILES Cl.CC1=CC2CC(C1)c1c(C2)nc2cc(Cl)ccc2c1NCc1ccc(CNC(=O)c2cc(O)c3C(=O)c4c(O)cccc4C(=O)c3c2)cc1
Show InChI InChI=1S/C40H32ClN3O5.ClH/c1-20-11-23-13-24(12-20)34-31(14-23)44-30-17-26(41)9-10-27(30)37(34)42-18-21-5-7-22(8-6-21)19-43-40(49)25-15-29-36(33(46)16-25)39(48)35-28(38(29)47)3-2-4-32(35)45;/h2-11,15-17,23-24,45-46H,12-14,18-19H2,1H3,(H,42,44)(H,43,49);1H
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n/an/a 18n/an/an/an/an/an/a



Universitat de Barcelona

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated for 20 mins by Ellman's method


J Med Chem 57: 2549-67 (2014)


Article DOI: 10.1021/jm401824w
BindingDB Entry DOI: 10.7270/Q2FX7BZ9
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50007803
PNG
(CHEMBL3234039)
Show SMILES Cl.CC1=CC2CC(C1)c1c(C2)nc2cc(Cl)ccc2c1NCCCCCCCCCCCNC(=O)c1cc(O)c2C(=O)c3c(O)cccc3C(=O)c2c1
Show InChI InChI=1S/C43H46ClN3O5.ClH/c1-25-18-26-20-27(19-25)37-34(21-26)47-33-24-29(44)14-15-30(33)40(37)45-16-9-7-5-3-2-4-6-8-10-17-46-43(52)28-22-32-39(36(49)23-28)42(51)38-31(41(32)50)12-11-13-35(38)48;/h11-15,18,22-24,26-27,48-49H,2-10,16-17,19-21H2,1H3,(H,45,47)(H,46,52);1H
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n/an/a 645n/an/an/an/an/an/a



Universitat de Barcelona

Curated by ChEMBL


Assay Description
Inhibition of human serum BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins by Ellman's method


J Med Chem 57: 2549-67 (2014)


Article DOI: 10.1021/jm401824w
BindingDB Entry DOI: 10.7270/Q2FX7BZ9
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50007804
PNG
(CHEMBL3234040)
Show SMILES Cl.CC1=CC2CC(C1)c1c(C2)nc2cc(Cl)ccc2c1NCc1ccc(CNC(=O)c2cc(O)c3C(=O)c4c(O)cccc4C(=O)c3c2)cc1
Show InChI InChI=1S/C40H32ClN3O5.ClH/c1-20-11-23-13-24(12-20)34-31(14-23)44-30-17-26(41)9-10-27(30)37(34)42-18-21-5-7-22(8-6-21)19-43-40(49)25-15-29-36(33(46)16-25)39(48)35-28(38(29)47)3-2-4-32(35)45;/h2-11,15-17,23-24,45-46H,12-14,18-19H2,1H3,(H,42,44)(H,43,49);1H
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n/an/a 510n/an/an/an/an/an/a



Universitat de Barcelona

Curated by ChEMBL


Assay Description
Inhibition of human serum BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins by Ellman's method


J Med Chem 57: 2549-67 (2014)


Article DOI: 10.1021/jm401824w
BindingDB Entry DOI: 10.7270/Q2FX7BZ9
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50007803
PNG
(CHEMBL3234039)
Show SMILES Cl.CC1=CC2CC(C1)c1c(C2)nc2cc(Cl)ccc2c1NCCCCCCCCCCCNC(=O)c1cc(O)c2C(=O)c3c(O)cccc3C(=O)c2c1
Show InChI InChI=1S/C43H46ClN3O5.ClH/c1-25-18-26-20-27(19-25)37-34(21-26)47-33-24-29(44)14-15-30(33)40(37)45-16-9-7-5-3-2-4-6-8-10-17-46-43(52)28-22-32-39(36(49)23-28)42(51)38-31(41(32)50)12-11-13-35(38)48;/h11-15,18,22-24,26-27,48-49H,2-10,16-17,19-21H2,1H3,(H,45,47)(H,46,52);1H
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n/an/a 1.20E+3n/an/an/an/an/an/a



Universitat de Barcelona

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE1 using methoxycoumarin-Ser-Glu-Val-Asn-Leu-Asp-Ala-Glu-Phe-Lys-dinitrophenyl as substrate preincubated for 1 hr ...


J Med Chem 57: 2549-67 (2014)


Article DOI: 10.1021/jm401824w
BindingDB Entry DOI: 10.7270/Q2FX7BZ9
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50007804
PNG
(CHEMBL3234040)
Show SMILES Cl.CC1=CC2CC(C1)c1c(C2)nc2cc(Cl)ccc2c1NCc1ccc(CNC(=O)c2cc(O)c3C(=O)c4c(O)cccc4C(=O)c3c2)cc1
Show InChI InChI=1S/C40H32ClN3O5.ClH/c1-20-11-23-13-24(12-20)34-31(14-23)44-30-17-26(41)9-10-27(30)37(34)42-18-21-5-7-22(8-6-21)19-43-40(49)25-15-29-36(33(46)16-25)39(48)35-28(38(29)47)3-2-4-32(35)45;/h2-11,15-17,23-24,45-46H,12-14,18-19H2,1H3,(H,42,44)(H,43,49);1H
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n/an/a 2.02E+3n/an/an/an/an/an/a



Universitat de Barcelona

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE1 using methoxycoumarin-Ser-Glu-Val-Asn-Leu-Asp-Ala-Glu-Phe-Lys-dinitrophenyl as substrate preincubated for 1 hr ...


J Med Chem 57: 2549-67 (2014)


Article DOI: 10.1021/jm401824w
BindingDB Entry DOI: 10.7270/Q2FX7BZ9
More data for this
Ligand-Target Pair
Squalene synthetase


(Rattus norvegicus)
BDBM50007809
PNG
(CHEMBL3234107)
Show SMILES CN1c2ccccc2Sc2ccc(cc12)C1(O)CN2CCCCC2CO1
Show InChI InChI=1S/C21H24N2O2S/c1-22-17-7-2-3-8-19(17)26-20-10-9-15(12-18(20)22)21(24)14-23-11-5-4-6-16(23)13-25-21/h2-3,7-10,12,16,24H,4-6,11,13-14H2,1H3
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n/an/a 2.30E+3n/an/an/an/an/an/a



University of Athens

Curated by ChEMBL


Assay Description
Inhibition of squalene synthase in rat liver microsomes assessed as decrease in conversion of [3H]FPP to squalene


J Med Chem 57: 2568-81 (2014)


Article DOI: 10.1021/jm401842e
BindingDB Entry DOI: 10.7270/Q2B56M8R
More data for this
Ligand-Target Pair
Squalene synthetase


(Rattus norvegicus)
BDBM50007812
PNG
(CHEMBL3234110)
Show SMILES CC(=O)N1c2ccccc2Sc2ccc(cc12)C1(O)CN2CCCCC2CO1
Show InChI InChI=1S/C22H24N2O3S/c1-15(25)24-18-7-2-3-8-20(18)28-21-10-9-16(12-19(21)24)22(26)14-23-11-5-4-6-17(23)13-27-22/h2-3,7-10,12,17,26H,4-6,11,13-14H2,1H3
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n/an/a 1.64E+4n/an/an/an/an/an/a



University of Athens

Curated by ChEMBL


Assay Description
Inhibition of squalene synthase in rat liver microsomes assessed as decrease in conversion of [3H]FPP to squalene


J Med Chem 57: 2568-81 (2014)


Article DOI: 10.1021/jm401842e
BindingDB Entry DOI: 10.7270/Q2B56M8R
More data for this
Ligand-Target Pair
Squalene synthetase


(Rattus norvegicus)
BDBM50007814
PNG
(CHEMBL3234112)
Show SMILES CN1CC(O)(Oc2ccccc12)c1ccc2Sc3ccccc3Nc2c1
Show InChI InChI=1S/C21H18N2O2S/c1-23-13-21(24,25-18-8-4-3-7-17(18)23)14-10-11-20-16(12-14)22-15-6-2-5-9-19(15)26-20/h2-12,22,24H,13H2,1H3
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n/an/a 3.30E+3n/an/an/an/an/an/a



University of Athens

Curated by ChEMBL


Assay Description
Inhibition of squalene synthase in rat liver microsomes assessed as decrease in conversion of [3H]FPP to squalene


J Med Chem 57: 2568-81 (2014)


Article DOI: 10.1021/jm401842e
BindingDB Entry DOI: 10.7270/Q2B56M8R
More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Candida albicans)
BDBM50007817
PNG
(CHEMBL3234115)
Show SMILES COc1ccc(cc1C(C)C#Cc1c(C)nc(N)nc1N)-c1ccccc1
Show InChI InChI=1S/C22H22N4O/c1-14(9-11-18-15(2)25-22(24)26-21(18)23)19-13-17(10-12-20(19)27-3)16-7-5-4-6-8-16/h4-8,10,12-14H,1-3H3,(H4,23,24,25,26)
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n/an/a 30n/an/an/an/an/an/a



University of Connecticut

Curated by ChEMBL


Assay Description
Inhibition of Candida albicans DHFR using dihydrofolate as substrate preincubated for 5 mins followed by substrate addition in presence of NADPH


J Med Chem 57: 2643-56 (2014)


Article DOI: 10.1021/jm401916j
BindingDB Entry DOI: 10.7270/Q26D5VJ1
More data for this
Ligand-Target Pair
Dihydrofolate reductase (DHFR)


(Streptococcus pyogenes)
BDBM50007817
PNG
(CHEMBL3234115)
Show SMILES COc1ccc(cc1C(C)C#Cc1c(C)nc(N)nc1N)-c1ccccc1
Show InChI InChI=1S/C22H22N4O/c1-14(9-11-18-15(2)25-22(24)26-21(18)23)19-13-17(10-12-20(19)27-3)16-7-5-4-6-8-16/h4-8,10,12-14H,1-3H3,(H4,23,24,25,26)
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US Patent
n/an/a 23n/an/an/an/an/an/a



University of Connecticut

US Patent


Assay Description
Heterocyclic analogs of propargyl-linked inhibitors of the third generation analogs were evaluated in enzyme inhibition assays, assessed for S. aur...


US Patent US8853228 (2014)


BindingDB Entry DOI: 10.7270/Q2TD9W1T
More data for this
Ligand-Target Pair