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Compile Data Set for Download or QSAR

Found 56 hits with Last Name = 'chitnumsub' and Initial = 'p'   
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
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS)


(Plasmodium falciparum (isolate K1 / Thailand))
BDBM18793
PNG
(6,6-dimethyl-1-[3-(2,4,5-trichlorophenoxy)propoxy]...)
Show SMILES CC1(C)N=C(N)N=C(N)N1OCCCOc1cc(Cl)c(Cl)cc1Cl |t:3,6|
Show InChI InChI=1S/C14H18Cl3N5O2/c1-14(2)21-12(18)20-13(19)22(14)24-5-3-4-23-11-7-9(16)8(15)6-10(11)17/h6-7H,3-5H2,1-2H3,(H4,18,19,20,21)
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0.0110 -62.5 0.570n/an/an/an/a7.025



Mahidol University



Assay Description
The concentration of inhibitor that inhibited 50% of the parasite growth (IC50) was determined from the sigmoidal curve obtained by plotting the perc...


Nat Struct Biol 10: 257-65 (2003)


Article DOI: 10.1038/nsb921
BindingDB Entry DOI: 10.7270/Q2HH6HBD
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1


(Plasmodium falciparum (isolate K1 / Thailand))
BDBM18793
PNG
(6,6-dimethyl-1-[3-(2,4,5-trichlorophenoxy)propoxy]...)
Show SMILES CC1(C)N=C(N)N=C(N)N1OCCCOc1cc(Cl)c(Cl)cc1Cl |t:3,6|
Show InChI InChI=1S/C14H18Cl3N5O2/c1-14(2)21-12(18)20-13(19)22(14)24-5-3-4-23-11-7-9(16)8(15)6-10(11)17/h6-7H,3-5H2,1-2H3,(H4,18,19,20,21)
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0.0200 -61.1 2.30n/an/an/an/a7.025



Mahidol University



Assay Description
The concentration of inhibitor that inhibited 50% of the parasite growth (IC50) was determined from the sigmoidal curve obtained by plotting the perc...


Nat Struct Biol 10: 257-65 (2003)


Article DOI: 10.1038/nsb921
BindingDB Entry DOI: 10.7270/Q2HH6HBD
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant V1/S


(Plasmodium falciparum (isolate K1 / Thailand))
BDBM18793
PNG
(6,6-dimethyl-1-[3-(2,4,5-trichlorophenoxy)propoxy]...)
Show SMILES CC1(C)N=C(N)N=C(N)N1OCCCOc1cc(Cl)c(Cl)cc1Cl |t:3,6|
Show InChI InChI=1S/C14H18Cl3N5O2/c1-14(2)21-12(18)20-13(19)22(14)24-5-3-4-23-11-7-9(16)8(15)6-10(11)17/h6-7H,3-5H2,1-2H3,(H4,18,19,20,21)
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0.0370 -59.5 18n/an/an/an/a7.025



Mahidol University



Assay Description
The concentration of inhibitor that inhibited 50% of the parasite growth (IC50) was determined from the sigmoidal curve obtained by plotting the perc...


Nat Struct Biol 10: 257-65 (2003)


Article DOI: 10.1038/nsb921
BindingDB Entry DOI: 10.7270/Q2HH6HBD
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS)


(Plasmodium falciparum (isolate K1 / Thailand))
BDBM18512
PNG
(5-(4-chlorophenyl)-6-ethylpyrimidine-2,4-diamine |...)
Show SMILES CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1
Show InChI InChI=1S/C12H13ClN4/c1-2-9-10(11(14)17-12(15)16-9)7-3-5-8(13)6-4-7/h3-6H,2H2,1H3,(H4,14,15,16,17)
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0.200 -55.4 80n/an/an/an/a7.025



Mahidol University



Assay Description
The concentration of inhibitor that inhibited 50% of the parasite growth (IC50) was determined from the sigmoidal curve obtained by plotting the perc...


Nat Struct Biol 10: 257-65 (2003)


Article DOI: 10.1038/nsb921
BindingDB Entry DOI: 10.7270/Q2HH6HBD
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS)


(Plasmodium falciparum (isolate K1 / Thailand))
BDBM18792
PNG
(1-(4-chlorophenyl)-6,6-dimethyl-1,6-dihydro-1,3,5-...)
Show SMILES CC1(C)N=C(N)N=C(N)N1c1ccc(Cl)cc1 |t:3,6|
Show InChI InChI=1S/C11H14ClN5/c1-11(2)16-9(13)15-10(14)17(11)8-5-3-7(12)4-6-8/h3-6H,1-2H3,(H4,13,14,15,16)
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0.300 -54.4 37n/an/an/an/a7.025



Mahidol University



Assay Description
The concentration of inhibitor that inhibited 50% of the parasite growth (IC50) was determined from the sigmoidal curve obtained by plotting the perc...


Nat Struct Biol 10: 257-65 (2003)


Article DOI: 10.1038/nsb921
BindingDB Entry DOI: 10.7270/Q2HH6HBD
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1


(Plasmodium falciparum (isolate K1 / Thailand))
BDBM18792
PNG
(1-(4-chlorophenyl)-6,6-dimethyl-1,6-dihydro-1,3,5-...)
Show SMILES CC1(C)N=C(N)N=C(N)N1c1ccc(Cl)cc1 |t:3,6|
Show InChI InChI=1S/C11H14ClN5/c1-11(2)16-9(13)15-10(14)17(11)8-5-3-7(12)4-6-8/h3-6H,1-2H3,(H4,13,14,15,16)
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6.20 -46.8 2.40E+3n/an/an/an/a7.025



Mahidol University



Assay Description
The concentration of inhibitor that inhibited 50% of the parasite growth (IC50) was determined from the sigmoidal curve obtained by plotting the perc...


Nat Struct Biol 10: 257-65 (2003)


Article DOI: 10.1038/nsb921
BindingDB Entry DOI: 10.7270/Q2HH6HBD
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM18793
PNG
(6,6-dimethyl-1-[3-(2,4,5-trichlorophenoxy)propoxy]...)
Show SMILES CC1(C)N=C(N)N=C(N)N1OCCCOc1cc(Cl)c(Cl)cc1Cl |t:3,6|
Show InChI InChI=1S/C14H18Cl3N5O2/c1-14(2)21-12(18)20-13(19)22(14)24-5-3-4-23-11-7-9(16)8(15)6-10(11)17/h6-7H,3-5H2,1-2H3,(H4,18,19,20,21)
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7.70n/an/an/an/an/an/an/an/a



Kenya Medical Research Institute/Wellcome Trust Collaborative Research Program

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant DHFR expressed in Escherichia coli BL21(DE3) by competitive binding assay


Antimicrob Agents Chemother 54: 2603-10 (2010)


Article DOI: 10.1128/AAC.01526-09
BindingDB Entry DOI: 10.7270/Q2VX0GQW
More data for this
Ligand-Target Pair
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1


(Plasmodium falciparum (isolate K1 / Thailand))
BDBM18512
PNG
(5-(4-chlorophenyl)-6-ethylpyrimidine-2,4-diamine |...)
Show SMILES CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1
Show InChI InChI=1S/C12H13ClN4/c1-2-9-10(11(14)17-12(15)16-9)7-3-5-8(13)6-4-7/h3-6H,2H2,1H3,(H4,14,15,16,17)
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9.80 -45.7 3.09E+4n/an/an/an/a7.025



Mahidol University



Assay Description
The concentration of inhibitor that inhibited 50% of the parasite growth (IC50) was determined from the sigmoidal curve obtained by plotting the perc...


Nat Struct Biol 10: 257-65 (2003)


Article DOI: 10.1038/nsb921
BindingDB Entry DOI: 10.7270/Q2HH6HBD
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50035483
PNG
(5-Chloro-N*6*-(2,5-dimethoxy-benzyl)-quinazoline-2...)
Show SMILES COc1ccc(OC)c(CNc2ccc3nc(N)nc(N)c3c2Cl)c1
Show InChI InChI=1S/C17H18ClN5O2/c1-24-10-3-6-13(25-2)9(7-10)8-21-12-5-4-11-14(15(12)18)16(19)23-17(20)22-11/h3-7,21H,8H2,1-2H3,(H4,19,20,22,23)
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10.2n/an/an/an/an/an/an/an/a



Kenya Medical Research Institute/Wellcome Trust Collaborative Research Program

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant DHFR expressed in Escherichia coli BL21(DE3) by competitive binding assay


Antimicrob Agents Chemother 54: 2603-10 (2010)


Article DOI: 10.1128/AAC.01526-09
BindingDB Entry DOI: 10.7270/Q2VX0GQW
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM18512
PNG
(5-(4-chlorophenyl)-6-ethylpyrimidine-2,4-diamine |...)
Show SMILES CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1
Show InChI InChI=1S/C12H13ClN4/c1-2-9-10(11(14)17-12(15)16-9)7-3-5-8(13)6-4-7/h3-6H,2H2,1H3,(H4,14,15,16,17)
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30.8n/an/an/an/an/an/an/an/a



Kenya Medical Research Institute/Wellcome Trust Collaborative Research Program

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant DHFR expressed in Escherichia coli BL21(DE3) by competitive binding assay


Antimicrob Agents Chemother 54: 2603-10 (2010)


Article DOI: 10.1128/AAC.01526-09
BindingDB Entry DOI: 10.7270/Q2VX0GQW
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM18792
PNG
(1-(4-chlorophenyl)-6,6-dimethyl-1,6-dihydro-1,3,5-...)
Show SMILES CC1(C)N=C(N)N=C(N)N1c1ccc(Cl)cc1 |t:3,6|
Show InChI InChI=1S/C11H14ClN5/c1-11(2)16-9(13)15-10(14)17(11)8-5-3-7(12)4-6-8/h3-6H,1-2H3,(H4,13,14,15,16)
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55.6n/an/an/an/an/an/an/an/a



Kenya Medical Research Institute/Wellcome Trust Collaborative Research Program

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant DHFR expressed in Escherichia coli BL21(DE3) by competitive binding assay


Antimicrob Agents Chemother 54: 2603-10 (2010)


Article DOI: 10.1128/AAC.01526-09
BindingDB Entry DOI: 10.7270/Q2VX0GQW
More data for this
Ligand-Target Pair
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant V1/S


(Plasmodium falciparum (isolate K1 / Thailand))
BDBM18792
PNG
(1-(4-chlorophenyl)-6,6-dimethyl-1,6-dihydro-1,3,5-...)
Show SMILES CC1(C)N=C(N)N=C(N)N1c1ccc(Cl)cc1 |t:3,6|
Show InChI InChI=1S/C11H14ClN5/c1-11(2)16-9(13)15-10(14)17(11)8-5-3-7(12)4-6-8/h3-6H,1-2H3,(H4,13,14,15,16)
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254 -37.6>1.00E+5n/an/an/an/a7.025



Mahidol University



Assay Description
The concentration of inhibitor that inhibited 50% of the parasite growth (IC50) was determined from the sigmoidal curve obtained by plotting the perc...


Nat Struct Biol 10: 257-65 (2003)


Article DOI: 10.1038/nsb921
BindingDB Entry DOI: 10.7270/Q2HH6HBD
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant V1/S


(Plasmodium falciparum (isolate K1 / Thailand))
BDBM18512
PNG
(5-(4-chlorophenyl)-6-ethylpyrimidine-2,4-diamine |...)
Show SMILES CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1
Show InChI InChI=1S/C12H13ClN4/c1-2-9-10(11(14)17-12(15)16-9)7-3-5-8(13)6-4-7/h3-6H,2H2,1H3,(H4,14,15,16,17)
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283 -37.4>1.00E+5n/an/an/an/a7.025



Mahidol University



Assay Description
The concentration of inhibitor that inhibited 50% of the parasite growth (IC50) was determined from the sigmoidal curve obtained by plotting the perc...


Nat Struct Biol 10: 257-65 (2003)


Article DOI: 10.1038/nsb921
BindingDB Entry DOI: 10.7270/Q2HH6HBD
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
SHMT


(Plasmodium falciparum)
BDBM50239647
PNG
(CHEMBL4092595)
Show SMILES [2H]C([2H])([2H])c1[nH]nc2OC(N)=C(C#N)C(C(C)C)(c12)c1cc(cc(c1)C(F)(F)F)-c1ccc(s1)S(=O)(=O)N(C)C |t:10|
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n/an/a 11n/an/an/an/an/an/a



Laboratorium für Organische Chemie, ETH Zurich , Vladimir-Prelog-Weg 3, 8093 Zurich, Switzerland.

Curated by ChEMBL




J Med Chem 60: 4840-4860 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00008
More data for this
Ligand-Target Pair
SHMT


(Plasmodium falciparum)
BDBM50239671
PNG
(CHEMBL4063186)
Show SMILES CC(C)C1(c2c(C)[nH]nc2OC(N)=C1C#N)c1cc(cc(c1)C(F)(F)F)-c1ccc(s1)S(=O)(=O)N(C)C |c:13|
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n/an/a 18n/an/an/an/an/an/a



Laboratorium für Organische Chemie, ETH Zurich , Vladimir-Prelog-Weg 3, 8093 Zurich, Switzerland.

Curated by ChEMBL




J Med Chem 60: 4840-4860 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00008
More data for this
Ligand-Target Pair
SHMT


(Plasmodium falciparum)
BDBM50239672
PNG
(CHEMBL4093534)
Show SMILES CC(C)C1(c2c[nH]nc2OC(N)=C1C#N)c1cc(cc(c1)C(F)(F)F)-c1ccc(s1)S(=O)(=O)N(C)C |c:12|
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n/an/a 29n/an/an/an/an/an/a



Laboratorium für Organische Chemie, ETH Zurich , Vladimir-Prelog-Weg 3, 8093 Zurich, Switzerland.

Curated by ChEMBL


Assay Description
Inhibitory activity against Herpes simplex virus type-I specific thymidine kinase


J Med Chem 60: 4840-4860 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00008
More data for this
Ligand-Target Pair
SHMT


(Plasmodium falciparum)
BDBM50239667
PNG
(CHEMBL4066725)
Show SMILES COCc1ccc(s1)-c1cc(cc(c1)C1(C(C)C)c2c(C)[nH]nc2OC(N)=C1C#N)C#N |c:29|
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n/an/a 42n/an/an/an/an/an/a



Laboratorium für Organische Chemie, ETH Zurich , Vladimir-Prelog-Weg 3, 8093 Zurich, Switzerland.

Curated by ChEMBL




J Med Chem 60: 4840-4860 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00008
More data for this
Ligand-Target Pair
SHMT


(Plasmodium falciparum)
BDBM50239656
PNG
(CHEMBL4103145)
Show SMILES CC(C)C1(c2c(C)[nH]nc2OC(N)=C1C#N)c1cc(F)cc(c1)-c1cccc(c1)C(O)=O |c:13|
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n/an/a 56n/an/an/an/an/an/a



Laboratorium für Organische Chemie, ETH Zurich , Vladimir-Prelog-Weg 3, 8093 Zurich, Switzerland.

Curated by ChEMBL




J Med Chem 60: 4840-4860 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00008
More data for this
Ligand-Target Pair
SHMT


(Plasmodium falciparum)
BDBM50239641
PNG
(CHEMBL4085568)
Show SMILES CC(C)C1(c2c(C)[nH]nc2OC(N)=C1C#N)c1cc(cc(c1)-c1cccc2ccsc12)C#N |c:13|
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n/an/a 60n/an/an/an/an/an/a



Laboratorium für Organische Chemie, ETH Zurich , Vladimir-Prelog-Weg 3, 8093 Zurich, Switzerland.

Curated by ChEMBL




J Med Chem 60: 4840-4860 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00008
More data for this
Ligand-Target Pair
SHMT


(Plasmodium falciparum)
BDBM50239663
PNG
(CHEMBL4061729)
Show SMILES COC(=O)c1ccc(s1)-c1cc(cc(c1)[C@]1(C=C(N)Oc2n[nH]c(C)c12)C(C)C)C#N |r,t:18|
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n/an/a 60n/an/an/an/an/an/a



Laboratorium für Organische Chemie, ETH Zurich , Vladimir-Prelog-Weg 3, 8093 Zurich, Switzerland.

Curated by ChEMBL




J Med Chem 60: 4840-4860 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00008
More data for this
Ligand-Target Pair
SHMT


(Plasmodium falciparum)
BDBM50239657
PNG
(CHEMBL4074964)
Show SMILES CC(C)C1(c2c(C)[nH]nc2OC(N)=C1C#N)c1cc(F)cc(c1)N1CCC(CC1)C(O)=O |c:13|
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n/an/a 75n/an/an/an/an/an/a



Laboratorium für Organische Chemie, ETH Zurich , Vladimir-Prelog-Weg 3, 8093 Zurich, Switzerland.

Curated by ChEMBL




J Med Chem 60: 4840-4860 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00008
More data for this
Ligand-Target Pair
SHMT


(Plasmodium falciparum)
BDBM50239654
PNG
(CHEMBL4104071)
Show SMILES COc1ccc(cc1C(O)=O)-c1cc(cc(c1)C1(C(C)C)c2c(C)[nH]nc2OC(N)=C1C#N)C(F)(F)F |c:32|
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n/an/a 77n/an/an/an/an/an/a



Laboratorium für Organische Chemie, ETH Zurich , Vladimir-Prelog-Weg 3, 8093 Zurich, Switzerland.

Curated by ChEMBL




J Med Chem 60: 4840-4860 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00008
More data for this
Ligand-Target Pair
SHMT


(Plasmodium falciparum)
BDBM50239676
PNG
(CHEMBL4078219)
Show SMILES CC(C)C1(c2c(C)[nH]nc2OC(N)=C1C#N)c1cc(F)cc(c1)-c1cccc(CCC(O)=O)c1 |c:13|
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n/an/a 90n/an/an/an/an/an/a



Laboratorium für Organische Chemie, ETH Zurich , Vladimir-Prelog-Weg 3, 8093 Zurich, Switzerland.

Curated by ChEMBL




J Med Chem 60: 4840-4860 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00008
More data for this
Ligand-Target Pair
SHMT


(Plasmodium falciparum)
BDBM50239661
PNG
(CHEMBL4102497)
Show SMILES CC(C)C1(c2c(C)[nH]nc2OC(N)=C1C#N)c1cc(F)cc(c1)N1CCC(CC(O)=O)CC1 |c:13|
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n/an/a 97n/an/an/an/an/an/a



Laboratorium für Organische Chemie, ETH Zurich , Vladimir-Prelog-Weg 3, 8093 Zurich, Switzerland.

Curated by ChEMBL




J Med Chem 60: 4840-4860 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00008
More data for this
Ligand-Target Pair
SHMT


(Plasmodium falciparum)
BDBM50239640
PNG
(CHEMBL4064002)
Show SMILES CC(C)C1(c2c(C)[nH]nc2OC(N)=C1C#N)c1cc(cc(c1)-c1ccc(s1)S(=O)(=O)N(C)C)C#N |c:13|
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n/an/a 99n/an/an/an/an/an/a



Laboratorium für Organische Chemie, ETH Zurich , Vladimir-Prelog-Weg 3, 8093 Zurich, Switzerland.

Curated by ChEMBL




J Med Chem 60: 4840-4860 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00008
More data for this
Ligand-Target Pair
SHMT


(Plasmodium falciparum)
BDBM50239664
PNG
(CHEMBL4088892)
Show SMILES CC(C)[C@]1(c2c(C)[nH]nc2OC(N)=C1C#N)c1cc(F)cc(c1)N1CCC(CC(O)=O)CC1 |r,c:13|
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n/an/a 110n/an/an/an/an/an/a



Laboratorium für Organische Chemie, ETH Zurich , Vladimir-Prelog-Weg 3, 8093 Zurich, Switzerland.

Curated by ChEMBL




J Med Chem 60: 4840-4860 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00008
More data for this
Ligand-Target Pair
SHMT


(Plasmodium falciparum)
BDBM50239653
PNG
(CHEMBL4087703)
Show SMILES CC(C)C1(c2c(C)[nH]nc2OC(N)=C1C#N)c1cc(cc(c1)C(F)(F)F)-c1cncc(c1)C(O)=O |c:13|
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n/an/a 119n/an/an/an/an/an/a



Laboratorium für Organische Chemie, ETH Zurich , Vladimir-Prelog-Weg 3, 8093 Zurich, Switzerland.

Curated by ChEMBL


Assay Description
Evaluated for the inhibition of adenylate cyclase at M2 receptor in rat heart


J Med Chem 60: 4840-4860 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00008
More data for this
Ligand-Target Pair
SHMT


(Plasmodium falciparum)
BDBM50239662
PNG
(CHEMBL4101602)
Show SMILES CC(C)C1(c2c(C)[nH]nc2OC(N)=C1C#N)c1cc(F)cc(c1)N1CCC(CCC(O)=O)CC1 |c:13|
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n/an/a 130n/an/an/an/an/an/a



Laboratorium für Organische Chemie, ETH Zurich , Vladimir-Prelog-Weg 3, 8093 Zurich, Switzerland.

Curated by ChEMBL




J Med Chem 60: 4840-4860 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00008
More data for this
Ligand-Target Pair
SHMT


(Plasmodium falciparum)
BDBM50239679
PNG
(CHEMBL4093312)
Show SMILES CC(C)C1(c2c(C)[nH]nc2OC(N)=C1C#N)c1cc(cc(c1)-c1ccc(s1)-c1nc(C)no1)C#N |c:13|
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n/an/a 133n/an/an/an/an/an/a



Laboratorium für Organische Chemie, ETH Zurich , Vladimir-Prelog-Weg 3, 8093 Zurich, Switzerland.

Curated by ChEMBL


Assay Description
Inhibitory activity against Herpes simplex virus type-I specific thymidine kinase


J Med Chem 60: 4840-4860 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00008
More data for this
Ligand-Target Pair
SHMT


(Plasmodium falciparum)
BDBM50239658
PNG
(CHEMBL4100679)
Show SMILES CC(C)C1(c2c(C)[nH]nc2OC(N)=C1C#N)c1cc(cc(c1)C(F)(F)F)-c1cccc(CCC(O)=O)c1 |c:13|
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n/an/a 165n/an/an/an/an/an/a



Laboratorium für Organische Chemie, ETH Zurich , Vladimir-Prelog-Weg 3, 8093 Zurich, Switzerland.

Curated by ChEMBL




J Med Chem 60: 4840-4860 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00008
More data for this
Ligand-Target Pair
SHMT


(Plasmodium falciparum)
BDBM50239659
PNG
(CHEMBL4086113)
Show SMILES CC(C)C1(c2c(C)[nH]nc2OC(N)=C1C#N)c1cc(cc(c1)C(F)(F)F)N1CCC(CCC(O)=O)CC1 |c:13|
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n/an/a 168n/an/an/an/an/an/a



Laboratorium für Organische Chemie, ETH Zurich , Vladimir-Prelog-Weg 3, 8093 Zurich, Switzerland.

Curated by ChEMBL




J Med Chem 60: 4840-4860 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00008
More data for this
Ligand-Target Pair
SHMT


(Plasmodium falciparum)
BDBM50239660
PNG
(CHEMBL4064601)
Show SMILES CC(C)C1(c2c(C)[nH]nc2OC(N)=C1C#N)c1cc(F)cc(c1)-c1cccc(CC(O)=O)c1 |c:13|
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n/an/a 172n/an/an/an/an/an/a



Laboratorium für Organische Chemie, ETH Zurich , Vladimir-Prelog-Weg 3, 8093 Zurich, Switzerland.

Curated by ChEMBL




J Med Chem 60: 4840-4860 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00008
More data for this
Ligand-Target Pair
SHMT


(Plasmodium falciparum)
BDBM50239648
PNG
(CHEMBL4071810)
Show SMILES CCc1[nH]nc2OC(N)=C(C#N)C(C(C)C)(c12)c1cc(cc(c1)C(F)(F)F)-c1ccc(s1)S(=O)(=O)N(C)C |t:8|
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n/an/a 172n/an/an/an/an/an/a



Laboratorium für Organische Chemie, ETH Zurich , Vladimir-Prelog-Weg 3, 8093 Zurich, Switzerland.

Curated by ChEMBL




J Med Chem 60: 4840-4860 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00008
More data for this
Ligand-Target Pair
SHMT


(Plasmodium falciparum)
BDBM50239638
PNG
(CHEMBL4073903)
Show SMILES CC(C)C1(c2c(C)[nH]nc2OC(N)=C1C#N)c1cc(cc(c1)C(F)(F)F)N1CCC(CC(O)=O)CC1 |c:13|
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n/an/a 186n/an/an/an/an/an/a



Laboratorium für Organische Chemie, ETH Zurich , Vladimir-Prelog-Weg 3, 8093 Zurich, Switzerland.

Curated by ChEMBL


Assay Description
Binding affinity against Muscarinic acetylcholine receptor M2 by displacement of [3H]QNB in rat myocardium


J Med Chem 60: 4840-4860 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00008
More data for this
Ligand-Target Pair
SHMT


(Plasmodium falciparum)
BDBM50239675
PNG
(CHEMBL4095396)
Show SMILES CC(C)C1(c2c(C)[nH]nc2OC(N)=C1C#N)c1cc(cc(c1)C(F)(F)F)-c1cccc(CC(O)=O)c1 |c:13|
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n/an/a 186n/an/an/an/an/an/a



Laboratorium für Organische Chemie, ETH Zurich , Vladimir-Prelog-Weg 3, 8093 Zurich, Switzerland.

Curated by ChEMBL


Assay Description
Inhibitory activity against Herpes simplex virus type-I specific thymidine kinase


J Med Chem 60: 4840-4860 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00008
More data for this
Ligand-Target Pair
SHMT


(Plasmodium falciparum)
BDBM50239673
PNG
(CHEMBL4066357)
Show SMILES CC(C)C1(c2c(C)[nH]nc2OC(N)=C1C#N)c1cc(cc(c1)C(F)(F)F)-c1cccc(c1)C(O)=O |c:13|
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n/an/a 189n/an/an/an/an/an/a



Laboratorium für Organische Chemie, ETH Zurich , Vladimir-Prelog-Weg 3, 8093 Zurich, Switzerland.

Curated by ChEMBL


Assay Description
Inhibitory activity against Herpes simplex virus type-I specific thymidine kinase


J Med Chem 60: 4840-4860 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00008
More data for this
Ligand-Target Pair
SHMT


(Plasmodium falciparum)
BDBM50239668
PNG
(CHEMBL4072596)
Show SMILES CC(C)C1(c2c(C)[nH]nc2OC(N)=C1C#N)c1cc(cc(c1)-c1ccc(Cl)s1)C#N |c:13|
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n/an/a 202n/an/an/an/an/an/a



Laboratorium für Organische Chemie, ETH Zurich , Vladimir-Prelog-Weg 3, 8093 Zurich, Switzerland.

Curated by ChEMBL




J Med Chem 60: 4840-4860 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00008
More data for this
Ligand-Target Pair
SHMT


(Plasmodium falciparum)
BDBM50239652
PNG
(CHEMBL4102165)
Show SMILES CC(C)C1(c2c(C)[nH]nc2OC(N)=C1C#N)c1cc(cc(c1)-c1cccc(c1)C(O)=O)C#N |c:13|
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n/an/a 220n/an/an/an/an/an/a



Laboratorium für Organische Chemie, ETH Zurich , Vladimir-Prelog-Weg 3, 8093 Zurich, Switzerland.

Curated by ChEMBL




J Med Chem 60: 4840-4860 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00008
More data for this
Ligand-Target Pair
SHMT


(Plasmodium falciparum)
BDBM50239643
PNG
(CHEMBL4100331)
Show SMILES CC(C)C1(c2c(C)[nH]nc2OC(N)=C1C#N)c1cc(cc(c1)C(F)(F)F)-c1ccc(Cl)s1 |c:13|
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n/an/a 226n/an/an/an/an/an/a



Laboratorium für Organische Chemie, ETH Zurich , Vladimir-Prelog-Weg 3, 8093 Zurich, Switzerland.

Curated by ChEMBL




J Med Chem 60: 4840-4860 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00008
More data for this
Ligand-Target Pair
SHMT


(Plasmodium falciparum)
BDBM50239674
PNG
(CHEMBL4079818)
Show SMILES CC(C)C1(c2c(C)[nH]nc2OC(N)=C1C#N)c1cc(cc(c1)C(F)(F)F)-c1ccc(OC(F)(F)F)c(c1)C(O)=O |c:13|
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n/an/a 268n/an/an/an/an/an/a



Laboratorium für Organische Chemie, ETH Zurich , Vladimir-Prelog-Weg 3, 8093 Zurich, Switzerland.

Curated by ChEMBL


Assay Description
Inhibitory activity against Herpes simplex virus type-I specific thymidine kinase


J Med Chem 60: 4840-4860 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00008
More data for this
Ligand-Target Pair
SHMT


(Plasmodium falciparum)
BDBM50239655
PNG
(CHEMBL4085213)
Show SMILES CC(C)C1(c2c(C)[nH]nc2OC(N)=C1C#N)c1cc(cc(c1)C(F)(F)F)N1CCC(CC1)C(O)=O |c:13|
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n/an/a 312n/an/an/an/an/an/a



Laboratorium für Organische Chemie, ETH Zurich , Vladimir-Prelog-Weg 3, 8093 Zurich, Switzerland.

Curated by ChEMBL




J Med Chem 60: 4840-4860 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00008
More data for this
Ligand-Target Pair
SHMT


(Plasmodium falciparum)
BDBM50239666
PNG
(CHEMBL4094249)
Show SMILES COc1ccc(s1)-c1cc(cc(c1)C1(C(C)C)c2c(C)[nH]nc2OC(N)=C1C#N)C#N |c:28|
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n/an/a 323n/an/an/an/an/an/a



Laboratorium für Organische Chemie, ETH Zurich , Vladimir-Prelog-Weg 3, 8093 Zurich, Switzerland.

Curated by ChEMBL




J Med Chem 60: 4840-4860 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00008
More data for this
Ligand-Target Pair
SHMT


(Plasmodium falciparum)
BDBM50239650
PNG
(CHEMBL4081230)
Show SMILES CCC1(c2c(C)[nH]nc2OC(N)=C1C#N)c1cc(cc(c1)C(F)(F)F)-c1ccc(s1)S(=O)(=O)N(C)C |c:12|
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n/an/a 340n/an/an/an/an/an/a



Laboratorium für Organische Chemie, ETH Zurich , Vladimir-Prelog-Weg 3, 8093 Zurich, Switzerland.

Curated by ChEMBL




J Med Chem 60: 4840-4860 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00008
More data for this
Ligand-Target Pair
SHMT


(Plasmodium falciparum)
BDBM50239677
PNG
(CHEMBL4073208)
Show SMILES COC(=O)c1ccc(s1)-c1cc(cc(c1)C1(C=C(N)Oc2n[nH]c(C)c12)C(C)C)C#N |t:18|
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n/an/a 370n/an/an/an/an/an/a



Laboratorium für Organische Chemie, ETH Zurich , Vladimir-Prelog-Weg 3, 8093 Zurich, Switzerland.

Curated by ChEMBL


Assay Description
Inhibitory activity against Herpes simplex virus type-I specific thymidine kinase


J Med Chem 60: 4840-4860 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00008
More data for this
Ligand-Target Pair
SHMT


(Plasmodium falciparum)
BDBM50239678
PNG
(CHEMBL4077713)
Show SMILES CC(C)C1(c2c(C)[nH]nc2OC(N)=C1C#N)c1cc(cc(c1)-c1ccc(s1)C(F)(F)F)C#N |c:13|
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n/an/a 388n/an/an/an/an/an/a



Laboratorium für Organische Chemie, ETH Zurich , Vladimir-Prelog-Weg 3, 8093 Zurich, Switzerland.

Curated by ChEMBL


Assay Description
Inhibitory activity against Herpes simplex virus type-I specific thymidine kinase


J Med Chem 60: 4840-4860 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00008
More data for this
Ligand-Target Pair
SHMT


(Plasmodium falciparum)
BDBM50239669
PNG
(CHEMBL4067746)
Show SMILES CC(C)C1(c2c(C)[nH]nc2OC(N)=C1C#N)c1cc(Cl)cc(c1)-c1ccc(Cl)s1 |c:13|
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n/an/a 485n/an/an/an/an/an/a



Laboratorium für Organische Chemie, ETH Zurich , Vladimir-Prelog-Weg 3, 8093 Zurich, Switzerland.

Curated by ChEMBL




J Med Chem 60: 4840-4860 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00008
More data for this
Ligand-Target Pair
SHMT


(Plasmodium falciparum)
BDBM50239637
PNG
(CHEMBL4089096)
Show SMILES CN(C)S(=O)(=O)c1ccc(s1)-c1cc(cc(c1)C1(C2CCC2)c2c(C)[nH]nc2OC(N)=C1C#N)C(F)(F)F |c:34|
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n/an/a 498n/an/an/an/an/an/a



Laboratorium für Organische Chemie, ETH Zurich , Vladimir-Prelog-Weg 3, 8093 Zurich, Switzerland.

Curated by ChEMBL




J Med Chem 60: 4840-4860 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00008
More data for this
Ligand-Target Pair
SHMT


(Plasmodium falciparum)
BDBM50239649
PNG
(CHEMBL4065935)
Show SMILES CC(C)C1(c2c(OC(N)=C1C#N)n[nH]c2C1CC1)c1cc(cc(c1)C(F)(F)F)-c1ccc(s1)S(=O)(=O)N(C)C |c:8|
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n/an/a 576n/an/an/an/an/an/a



Laboratorium für Organische Chemie, ETH Zurich , Vladimir-Prelog-Weg 3, 8093 Zurich, Switzerland.

Curated by ChEMBL




J Med Chem 60: 4840-4860 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00008
More data for this
Ligand-Target Pair
SHMT


(Plasmodium falciparum)
BDBM50239642
PNG
(CHEMBL4088964)
Show SMILES CC(C)C1(c2c(C)[nH]nc2OC(N)=C1C#N)c1cc(Br)cc(c1)-c1ccc(Cl)s1 |c:13|
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n/an/a 892n/an/an/an/an/an/a



Laboratorium für Organische Chemie, ETH Zurich , Vladimir-Prelog-Weg 3, 8093 Zurich, Switzerland.

Curated by ChEMBL




J Med Chem 60: 4840-4860 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00008
More data for this
Ligand-Target Pair
SHMT


(Plasmodium falciparum)
BDBM50239651
PNG
(CHEMBL4099248)
Show SMILES CN(C)S(=O)(=O)c1ccc(s1)-c1cc(cc(c1)C1(C2CC2)c2c(C)[nH]nc2OC(N)=C1C#N)C(F)(F)F |c:33|
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n/an/a 1.20E+3n/an/an/an/an/an/a



Laboratorium für Organische Chemie, ETH Zurich , Vladimir-Prelog-Weg 3, 8093 Zurich, Switzerland.

Curated by ChEMBL




J Med Chem 60: 4840-4860 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00008
More data for this
Ligand-Target Pair
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