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PubMed code 8360872

Compile data set for download or QSAR
Found 3 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
Thymidylate synthase


(Homo sapiens (Human))		BDBM50044608
PNG
(3-Amino-8,9-dichloro-5,6-dihydro-2H-benzo[f]quinaz...)
Show SMILES Nc1nc2CCc3cc(Cl)c(Cl)cc3-c2c(=O)[nH]1
Show InChI InChI=1S/C12H9Cl2N3O/c13-7-3-5-1-2-9-10(6(5)4-8(7)14)11(18)17-12(15)16-9/h3-4H,1-2H2,(H3,15,16,17,18)
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MMDB

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PubMed
n/an/a 2.96E+3n/an/an/an/an/an/a



Wellcome Research Laboratories

Curated by ChEMBL


Assay Description
Tested for inhibition against thymidylate synthase (TS) in human

J Med Chem 36: 2279-91 (1993)


BindingDB Entry DOI: 10.7270/Q2FX78HN
More data for this
Ligand-Target Pair
Thymidylate synthase


(Escherichia coli)		BDBM50044612
PNG
(3-Amino-7,9-dimethyl-5,6-dihydro-2H-benzo[f]quinaz...)
Show SMILES Cc1cc(C)c2CCc3nc(N)[nH]c(=O)c3-c2c1
Show InChI InChI=1S/C14H15N3O/c1-7-5-8(2)9-3-4-11-12(10(9)6-7)13(18)17-14(15)16-11/h5-6H,3-4H2,1-2H3,(H3,15,16,17,18)
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PubMed
n/an/a 1.30E+4n/an/an/an/an/an/a



Wellcome Research Laboratories

Curated by ChEMBL


Assay Description
Tested for inhibition against thymidylate synthase (TS) in Escherichia coli

J Med Chem 36: 2279-91 (1993)


BindingDB Entry DOI: 10.7270/Q2FX78HN
More data for this
Ligand-Target Pair
Thymidylate synthase


(Escherichia coli)		BDBM50044614
PNG
(2-Amino-11,12-dihydro-3H-1,3-diaza-chrysen-4-one |...)
Show SMILES Nc1nc2CCc3c(ccc4ccccc34)-c2c(=O)[nH]1
Show InChI InChI=1S/C16H13N3O/c17-16-18-13-8-7-11-10-4-2-1-3-9(10)5-6-12(11)14(13)15(20)19-16/h1-6H,7-8H2,(H3,17,18,19,20)
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PubMed
n/an/a 3.60E+4n/an/an/an/an/an/a



Wellcome Research Laboratories

Curated by ChEMBL


Assay Description
Tested for inhibition against thymidylate synthase (TS) in Escherichia coli

J Med Chem 36: 2279-91 (1993)


BindingDB Entry DOI: 10.7270/Q2FX78HN
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%