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PubMed code 27886545

Compile data set for download or QSAR
Found 15 hits of Enzyme Inhibition Constant Data   
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


(Homo sapiens (Human))		BDBM50211072
PNG
(CHEMBL3974488)
Show SMILES Br.CC(C)(C)c1ccc(OCCCON2C(N)=NC(N)=NC22CCOCC2)cc1 |c:15,18|
Show InChI InChI=1S/C20H31N5O3/c1-19(2,3)15-5-7-16(8-6-15)27-11-4-12-28-25-18(22)23-17(21)24-20(25)9-13-26-14-10-20/h5-8H,4,9-14H2,1-3H3,(H4,21,22,23,24)
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n/an/a 3.70n/an/an/an/an/an/a



Shanghai Institute of Pharmaceutical Industry

Curated by ChEMBL


Assay Description
Inhibition of recombinant human DHFR using DHF as substrate measured every 5 sec over 6 mins in presence of NADPH by UV-Visible spectrophotometric me...

Eur J Med Chem 125: 1279-1288 (2017)


Article DOI: 10.1016/j.ejmech.2016.11.010
BindingDB Entry DOI: 10.7270/Q2X92DG3
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))		BDBM50211070
PNG
(CHEMBL3943671)
Show SMILES Cl.NC1=NC2(CCSCC2)N(OCCCOc2ccc(Cl)cc2Cl)C(N)=N1 |c:26,t:1|
Show InChI InChI=1S/C16H21Cl2N5O2S/c17-11-2-3-13(12(18)10-11)24-6-1-7-25-23-15(20)21-14(19)22-16(23)4-8-26-9-5-16/h2-3,10H,1,4-9H2,(H4,19,20,21,22)
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n/an/a 4.10n/an/an/an/an/an/a



Shanghai Institute of Pharmaceutical Industry

Curated by ChEMBL


Assay Description
Inhibition of recombinant human DHFR using DHF as substrate measured every 5 sec over 6 mins in presence of NADPH by UV-Visible spectrophotometric me...

Eur J Med Chem 125: 1279-1288 (2017)


Article DOI: 10.1016/j.ejmech.2016.11.010
BindingDB Entry DOI: 10.7270/Q2X92DG3
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))		BDBM50211069
PNG
(CHEMBL3952384)
Show SMILES Cl.NC1=NC2(CCSCC2)N(OCCCOc2ccc(Br)cc2)C(N)=N1 |c:25,t:1|
Show InChI InChI=1S/C16H22BrN5O2S/c17-12-2-4-13(5-3-12)23-8-1-9-24-22-15(19)20-14(18)21-16(22)6-10-25-11-7-16/h2-5H,1,6-11H2,(H4,18,19,20,21)
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n/an/a 6.5n/an/an/an/an/an/a



Shanghai Institute of Pharmaceutical Industry

Curated by ChEMBL


Assay Description
Inhibition of recombinant human DHFR using DHF as substrate measured every 5 sec over 6 mins in presence of NADPH by UV-Visible spectrophotometric me...

Eur J Med Chem 125: 1279-1288 (2017)


Article DOI: 10.1016/j.ejmech.2016.11.010
BindingDB Entry DOI: 10.7270/Q2X92DG3
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))		BDBM18050
PNG
(2-[(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)a...)
Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O |r|
Show InChI InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1
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n/an/a 6.70n/an/an/an/an/an/a



Shanghai Institute of Pharmaceutical Industry

Curated by ChEMBL


Assay Description
Inhibition of recombinant human DHFR using DHF as substrate measured every 5 sec over 6 mins in presence of NADPH by UV-Visible spectrophotometric me...

Eur J Med Chem 125: 1279-1288 (2017)


Article DOI: 10.1016/j.ejmech.2016.11.010
BindingDB Entry DOI: 10.7270/Q2X92DG3
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Dihydrofolate reductase


(Homo sapiens (Human))		BDBM50211066
PNG
(CHEMBL3931887)
Show SMILES Br.NC1=NC2(CCOCC2)N(OCCCOc2ccc(Cl)cc2Cl)C(N)=N1 |c:26,t:1|
Show InChI InChI=1S/C16H21Cl2N5O3/c17-11-2-3-13(12(18)10-11)25-6-1-7-26-23-15(20)21-14(19)22-16(23)4-8-24-9-5-16/h2-3,10H,1,4-9H2,(H4,19,20,21,22)
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n/an/a 7.5n/an/an/an/an/an/a



Shanghai Institute of Pharmaceutical Industry

Curated by ChEMBL


Assay Description
Inhibition of recombinant human DHFR using DHF as substrate measured every 5 sec over 6 mins in presence of NADPH by UV-Visible spectrophotometric me...

Eur J Med Chem 125: 1279-1288 (2017)


Article DOI: 10.1016/j.ejmech.2016.11.010
BindingDB Entry DOI: 10.7270/Q2X92DG3
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))		BDBM50211067
PNG
(CHEMBL3965885)
Show SMILES Br.NC1=NC2(CCOCC2)N(OCCCOc2ccc(Cl)c(Cl)c2)C(N)=N1 |c:26,t:1|
Show InChI InChI=1S/C16H21Cl2N5O3/c17-12-3-2-11(10-13(12)18)25-6-1-7-26-23-15(20)21-14(19)22-16(23)4-8-24-9-5-16/h2-3,10H,1,4-9H2,(H4,19,20,21,22)
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n/an/a 8.20n/an/an/an/an/an/a



Shanghai Institute of Pharmaceutical Industry

Curated by ChEMBL


Assay Description
Inhibition of recombinant human DHFR using DHF as substrate measured every 5 sec over 6 mins in presence of NADPH by UV-Visible spectrophotometric me...

Eur J Med Chem 125: 1279-1288 (2017)


Article DOI: 10.1016/j.ejmech.2016.11.010
BindingDB Entry DOI: 10.7270/Q2X92DG3
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))		BDBM50211073
PNG
(CHEMBL3912587)
Show SMILES Br.COc1ccc(OCCCON2C(N)=NC(N)=NC22CCOCC2)cc1 |c:13,16|
Show InChI InChI=1S/C17H25N5O4/c1-23-13-3-5-14(6-4-13)25-9-2-10-26-22-16(19)20-15(18)21-17(22)7-11-24-12-8-17/h3-6H,2,7-12H2,1H3,(H4,18,19,20,21)
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n/an/a 11n/an/an/an/an/an/a



Shanghai Institute of Pharmaceutical Industry

Curated by ChEMBL


Assay Description
Inhibition of recombinant human DHFR using DHF as substrate measured every 5 sec over 6 mins in presence of NADPH by UV-Visible spectrophotometric me...

Eur J Med Chem 125: 1279-1288 (2017)


Article DOI: 10.1016/j.ejmech.2016.11.010
BindingDB Entry DOI: 10.7270/Q2X92DG3
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))		BDBM50211068
PNG
(CHEMBL3946546)
Show SMILES Cl.NC1=NC2(CCSCC2)N(OCCCOc2ccc(Cl)cc2)C(N)=N1 |c:25,t:1|
Show InChI InChI=1S/C16H22ClN5O2S/c17-12-2-4-13(5-3-12)23-8-1-9-24-22-15(19)20-14(18)21-16(22)6-10-25-11-7-16/h2-5H,1,6-11H2,(H4,18,19,20,21)
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n/an/a 18n/an/an/an/an/an/a



Shanghai Institute of Pharmaceutical Industry

Curated by ChEMBL


Assay Description
Inhibition of recombinant human DHFR using DHF as substrate measured every 5 sec over 6 mins in presence of NADPH by UV-Visible spectrophotometric me...

Eur J Med Chem 125: 1279-1288 (2017)


Article DOI: 10.1016/j.ejmech.2016.11.010
BindingDB Entry DOI: 10.7270/Q2X92DG3
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))		BDBM50211064
PNG
(CHEMBL3893628)
Show SMILES Br.NC1=NC2(CCOCC2)N(OCCCOc2ccc(Br)cc2)C(N)=N1 |c:25,t:1|
Show InChI InChI=1S/C16H22BrN5O3/c17-12-2-4-13(5-3-12)24-8-1-9-25-22-15(19)20-14(18)21-16(22)6-10-23-11-7-16/h2-5H,1,6-11H2,(H4,18,19,20,21)
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n/an/a 32n/an/an/an/an/an/a



Shanghai Institute of Pharmaceutical Industry

Curated by ChEMBL


Assay Description
Inhibition of recombinant human DHFR using DHF as substrate measured every 5 sec over 6 mins in presence of NADPH by UV-Visible spectrophotometric me...

Eur J Med Chem 125: 1279-1288 (2017)


Article DOI: 10.1016/j.ejmech.2016.11.010
BindingDB Entry DOI: 10.7270/Q2X92DG3
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))		BDBM50211074
PNG
(CHEMBL3903562)
Show SMILES Br.NC1=NC2(CCOCC2)N(OCCCOc2ccc(Cl)cc2)C(N)=N1 |c:25,t:1|
Show InChI InChI=1S/C16H22ClN5O3/c17-12-2-4-13(5-3-12)24-8-1-9-25-22-15(19)20-14(18)21-16(22)6-10-23-11-7-16/h2-5H,1,6-11H2,(H4,18,19,20,21)
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n/an/a 34n/an/an/an/an/an/a



Shanghai Institute of Pharmaceutical Industry

Curated by ChEMBL


Assay Description
Inhibition of recombinant human DHFR using DHF as substrate measured every 5 sec over 6 mins in presence of NADPH by UV-Visible spectrophotometric me...

Eur J Med Chem 125: 1279-1288 (2017)


Article DOI: 10.1016/j.ejmech.2016.11.010
BindingDB Entry DOI: 10.7270/Q2X92DG3
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))		BDBM50211071
PNG
(CHEMBL3894617)
Show SMILES Br.NC1=NC2(CCOCC2)N(OCCCOc2cc(Cl)c(Cl)cc2Cl)C(N)=N1 |c:27,t:1|
Show InChI InChI=1S/C16H20Cl3N5O3/c17-10-8-12(19)13(9-11(10)18)26-4-1-5-27-24-15(21)22-14(20)23-16(24)2-6-25-7-3-16/h8-9H,1-7H2,(H4,20,21,22,23)
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n/an/a 36n/an/an/an/an/an/a



Shanghai Institute of Pharmaceutical Industry

Curated by ChEMBL


Assay Description
Inhibition of recombinant human DHFR using DHF as substrate measured every 5 sec over 6 mins in presence of NADPH by UV-Visible spectrophotometric me...

Eur J Med Chem 125: 1279-1288 (2017)


Article DOI: 10.1016/j.ejmech.2016.11.010
BindingDB Entry DOI: 10.7270/Q2X92DG3
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))		BDBM50211065
PNG
(CHEMBL3957080)
Show SMILES Br.NC1=NC2(CCOCC2)N(OCCCOc2ccc(F)cc2)C(N)=N1 |c:25,t:1|
Show InChI InChI=1S/C16H22FN5O3/c17-12-2-4-13(5-3-12)24-8-1-9-25-22-15(19)20-14(18)21-16(22)6-10-23-11-7-16/h2-5H,1,6-11H2,(H4,18,19,20,21)
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n/an/a 47n/an/an/an/an/an/a



Shanghai Institute of Pharmaceutical Industry

Curated by ChEMBL


Assay Description
Inhibition of recombinant human DHFR using DHF as substrate measured every 5 sec over 6 mins in presence of NADPH by UV-Visible spectrophotometric me...

Eur J Med Chem 125: 1279-1288 (2017)


Article DOI: 10.1016/j.ejmech.2016.11.010
BindingDB Entry DOI: 10.7270/Q2X92DG3
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))		BDBM50348442
PNG
(CHEMBL1800948)
Show SMILES NC1=NC2(CCCCC2)N(OCCCOc2ccc(Cl)cc2)C(N)=N1 |c:25,t:1|
Show InChI InChI=1S/C17H24ClN5O2/c18-13-5-7-14(8-6-13)24-11-4-12-25-23-16(20)21-15(19)22-17(23)9-2-1-3-10-17/h5-8H,1-4,9-12H2,(H4,19,20,21,22)
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n/an/a 49n/an/an/an/an/an/a



Shanghai Institute of Pharmaceutical Industry

Curated by ChEMBL


Assay Description
Inhibition of recombinant human DHFR using DHF as substrate measured every 5 sec over 6 mins in presence of NADPH by UV-Visible spectrophotometric me...

Eur J Med Chem 125: 1279-1288 (2017)


Article DOI: 10.1016/j.ejmech.2016.11.010
BindingDB Entry DOI: 10.7270/Q2X92DG3
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))		BDBM50211075
PNG
(CHEMBL3965991)
Show SMILES Br.Cc1ccc(OCCCON2C(N)=NC(N)=NC22CCOCC2)cc1 |c:12,15|
Show InChI InChI=1S/C17H25N5O3/c1-13-3-5-14(6-4-13)24-9-2-10-25-22-16(19)20-15(18)21-17(22)7-11-23-12-8-17/h3-6H,2,7-12H2,1H3,(H4,18,19,20,21)
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n/an/a 57n/an/an/an/an/an/a



Shanghai Institute of Pharmaceutical Industry

Curated by ChEMBL


Assay Description
Inhibition of recombinant human DHFR using DHF as substrate measured every 5 sec over 6 mins in presence of NADPH by UV-Visible spectrophotometric me...

Eur J Med Chem 125: 1279-1288 (2017)


Article DOI: 10.1016/j.ejmech.2016.11.010
BindingDB Entry DOI: 10.7270/Q2X92DG3
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))		BDBM50211011
PNG
(CHEMBL3924555)
Show SMILES Br.NC1=NC2(CCOCC2)N(OCCCOc2ccccc2)C(N)=N1 |c:24,t:1|
Show InChI InChI=1S/C16H23N5O3/c17-14-19-15(18)21(16(20-14)7-11-22-12-8-16)24-10-4-9-23-13-5-2-1-3-6-13/h1-3,5-6H,4,7-12H2,(H4,17,18,19,20)
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n/an/a 86n/an/an/an/an/an/a



Shanghai Institute of Pharmaceutical Industry

Curated by ChEMBL


Assay Description
Inhibition of recombinant human DHFR using DHF as substrate measured every 5 sec over 6 mins in presence of NADPH by UV-Visible spectrophotometric me...

Eur J Med Chem 125: 1279-1288 (2017)


Article DOI: 10.1016/j.ejmech.2016.11.010
BindingDB Entry DOI: 10.7270/Q2X92DG3
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%