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PubMed code 1995868

Compile data set for download or QSAR
Found 4 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))
BDBM50008294
PNG
(2-(4-(((2-amino-4-oxo-1,4-dihydroquinazolin-6-yl)m...)
Show SMILES Nc1nc2ccc(CN(CC#C)c3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)cc2c(=O)[nH]1
Show InChI InChI=1S/C24H23N5O6/c1-2-11-29(13-14-3-8-18-17(12-14)22(33)28-24(25)27-18)16-6-4-15(5-7-16)21(32)26-19(23(34)35)9-10-20(30)31/h1,3-8,12,19H,9-11,13H2,(H,26,32)(H,30,31)(H,34,35)(H3,25,27,28,33)
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PubMed
4.5n/an/an/an/an/an/an/an/a



Parke-Davis Pharmaceutical Research Division

Curated by ChEMBL


Assay Description
Binding affinity of the compound against human thymidylate synthase


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Thymidylate synthase


(Homo sapiens (human))
BDBM50011243
PNG
(2-{4-[(4-Hydroxy-quinazolin-6-ylmethyl)-prop-2-yny...)
Show SMILES OC(=O)CCC(NC(=O)c1ccc(cc1)N(CC#C)Cc1ccc2nc[nH]c(=O)c2c1)C(O)=O
Show InChI InChI=1S/C24H22N4O6/c1-2-11-28(13-15-3-8-19-18(12-15)23(32)26-14-25-19)17-6-4-16(5-7-17)22(31)27-20(24(33)34)9-10-21(29)30/h1,3-8,12,14,20H,9-11,13H2,(H,27,31)(H,29,30)(H,33,34)(H,25,26,32)
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PubMed
26n/an/an/an/an/an/an/an/a



Parke-Davis Pharmaceutical Research Division

Curated by ChEMBL


Assay Description
Binding affinity of the compound against thymidylate synthase


Citation and Details
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (human))
BDBM50011244
PNG
(6-{[(4-Benzenesulfonyl-phenyl)-prop-2-ynyl-amino]-...)
Show SMILES Cc1nc2ccc(CN(CC#C)c3ccc(cc3)S(=O)(=O)c3ccccc3)cc2c(=O)[nH]1
Show InChI InChI=1S/C25H21N3O3S/c1-3-15-28(17-19-9-14-24-23(16-19)25(29)27-18(2)26-24)20-10-12-22(13-11-20)32(30,31)21-7-5-4-6-8-21/h1,4-14,16H,15,17H2,2H3,(H,26,27,29)
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PubMed
27n/an/an/an/an/an/an/an/a



Parke-Davis Pharmaceutical Research Division

Curated by ChEMBL


Assay Description
Binding affinity of the compound against thymidylate synthase


Citation and Details
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Lactobacillus casei)
BDBM50011243
PNG
(2-{4-[(4-Hydroxy-quinazolin-6-ylmethyl)-prop-2-yny...)
Show SMILES OC(=O)CCC(NC(=O)c1ccc(cc1)N(CC#C)Cc1ccc2nc[nH]c(=O)c2c1)C(O)=O
Show InChI InChI=1S/C24H22N4O6/c1-2-11-28(13-15-3-8-19-18(12-15)23(32)26-14-25-19)17-6-4-16(5-7-17)22(31)27-20(24(33)34)9-10-21(29)30/h1,3-8,12,14,20H,9-11,13H2,(H,27,31)(H,29,30)(H,33,34)(H,25,26,32)
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PubMed
2.50E+3n/an/an/an/an/an/an/an/a



Parke-Davis Pharmaceutical Research Division

Curated by ChEMBL


Assay Description
Binding affinity of the compound against Dihydrofolate reductase


Citation and Details
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%