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Found 15 hits Enz. Inhib. hit(s) with Target = 'Thymidylate synthase (TS)' AND taxid = 4754   
Target
(Institution)
LigandTarget
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 (TS)


(Pneumocystis carinii)
BDBM18771
PNG
((2S)-2-[(4-{[(2-amino-4-oxo-1,4-dihydroquinazolin-...)
Show SMILES Nc1nc2ccc(CN(CC#C)c3ccc(cc3)C(=O)N[C@@H](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)/t19-/m0/s1
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KEGG
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PC cid
PC sid
UniChem

Patents


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AffyNet 
PubMed
240 -37.2n/an/an/an/an/a7.020



Università di Modena e Reggio Emilia



Assay Description
The inhibition assay pattern for all of the compounds was determined by steady-state kinetic analysis of the dependence of the TS enzyme activity on ...


Chem Biol 10: 1183-93 (2003)

More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Pneumocystis carinii)
BDBM50443313
PNG
(CHEMBL3088233)
Show SMILES O=C(Oc1ccc2OC(=O)c3cccc1c23)c1cccc(c1)C#N
Show InChI InChI=1S/C19H9NO4/c20-10-11-3-1-4-12(9-11)18(21)23-15-7-8-16-17-13(15)5-2-6-14(17)19(22)24-16/h1-9H
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
AffyNet 
Article
PubMed
310n/an/an/an/an/an/an/an/a



University of Modena and Reggio Emilia

Curated by ChEMBL


Assay Description
Inhibition of Pneumocystis carinii thymidylate synthase using MTHF and dUMP as substrates


Citation and Details
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Pneumocystis carinii)
BDBM50443314
PNG
(CHEMBL3088232)
Show SMILES [O-][N+](=O)c1ccc(cc1)C(=O)Oc1ccc2OC(=O)c3cccc1c23
Show InChI InChI=1S/C18H9NO6/c20-17(10-4-6-11(7-5-10)19(22)23)24-14-8-9-15-16-12(14)2-1-3-13(16)18(21)25-15/h1-9H
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
PDB
UniChem
AffyNet 
Article
PubMed
3.50E+3n/an/an/an/an/an/an/an/a



University of Modena and Reggio Emilia

Curated by ChEMBL


Assay Description
Inhibition of Pneumocystis carinii thymidylate synthase using MTHF and dUMP as substrates


Citation and Details
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Pneumocystis carinii)
BDBM50443306
PNG
(CHEMBL3088242)
Show SMILES C\C=C\C(=O)Oc1ccc2OC(=O)c3cccc1c23
Show InChI InChI=1S/C15H10O4/c1-2-4-13(16)18-11-7-8-12-14-9(11)5-3-6-10(14)15(17)19-12/h2-8H,1H3/b4-2+
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CHEMBL
PC cid
PC sid
UniChem

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AffyNet 
Article
PubMed
1.00E+4n/an/an/an/an/an/an/an/a



University of Modena and Reggio Emilia

Curated by ChEMBL


Assay Description
Inhibition of Pneumocystis carinii thymidylate synthase using MTHF and dUMP as substrates


Citation and Details
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Pneumocystis carinii)
BDBM18763
PNG
(1,8-naphthalein derivative, 10 | 4,4-bis(3-chloro-...)
Show SMILES Oc1ccc(cc1Cl)C1(OC(=O)c2cccc3cccc1c23)c1ccc(O)c(Cl)c1
Show InChI InChI=1S/C24H14Cl2O4/c25-18-11-14(7-9-20(18)27)24(15-8-10-21(28)19(26)12-15)17-6-2-4-13-3-1-5-16(22(13)17)23(29)30-24/h1-12,27-28H
PDB
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PC cid
PC sid
PDB
UniChem

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AffyNet 
PubMed
1.30E+4 -27.4n/an/an/an/an/a7.020



Università di Modena e Reggio Emilia



Assay Description
The inhibition assay pattern for all of the compounds was determined by steady-state kinetic analysis of the dependence of the TS enzyme activity on ...


Chem Biol 10: 1183-93 (2003)

More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Pneumocystis carinii)
BDBM50443309
PNG
(CHEMBL3088237)
Show SMILES O=C(Oc1ccc2OC(=O)c3cccc1c23)c1ccco1
Show InChI InChI=1S/C16H8O5/c17-15-10-4-1-3-9-11(6-7-12(21-15)14(9)10)20-16(18)13-5-2-8-19-13/h1-8H
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
AffyNet 
Article
PubMed
1.50E+4n/an/an/an/an/an/an/an/a



University of Modena and Reggio Emilia

Curated by ChEMBL


Assay Description
Inhibition of Pneumocystis carinii thymidylate synthase using MTHF and dUMP as substrates


Citation and Details
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Pneumocystis carinii)
BDBM50443308
PNG
(CHEMBL3088238)
Show SMILES O=C(Oc1ccc2OC(=O)c3cccc1c23)C1CCCCC1
Show InChI InChI=1S/C18H16O4/c19-17(11-5-2-1-3-6-11)21-14-9-10-15-16-12(14)7-4-8-13(16)18(20)22-15/h4,7-11H,1-3,5-6H2
PDB
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UniProtKB/SwissProt

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CHEMBL
PC cid
PC sid
UniChem
AffyNet 
Article
PubMed
1.80E+4n/an/an/an/an/an/an/an/a



University of Modena and Reggio Emilia

Curated by ChEMBL


Assay Description
Inhibition of Pneumocystis carinii thymidylate synthase using MTHF and dUMP as substrates


Citation and Details
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Pneumocystis carinii)
BDBM50443310
PNG
(CHEMBL3088236)
Show SMILES C=CC(=O)Oc1ccc2OC(=O)c3cccc1c23
Show InChI InChI=1S/C14H8O4/c1-2-12(15)17-10-6-7-11-13-8(10)4-3-5-9(13)14(16)18-11/h2-7H,1H2
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

AffyNet 
Article
PubMed
1.90E+4n/an/an/an/an/an/an/an/a



University of Modena and Reggio Emilia

Curated by ChEMBL


Assay Description
Inhibition of Pneumocystis carinii thymidylate synthase using MTHF and dUMP as substrates


Citation and Details
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Pneumocystis carinii)
BDBM18770
PNG
(1,8-naphthalein derivative, 18 | 8-chloro-4,4-bis(...)
Show SMILES Oc1ccc(cc1F)C1(OC(=O)c2cccc3c(Cl)ccc1c23)c1ccc(O)c(F)c1
Show InChI InChI=1S/C24H13ClF2O4/c25-17-7-6-16-22-14(17)2-1-3-15(22)23(30)31-24(16,12-4-8-20(28)18(26)10-12)13-5-9-21(29)19(27)11-13/h1-11,28-29H
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
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PC cid
PC sid
UniChem

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PubMed
2.20E+4 -26.1n/an/an/an/an/a7.020



Università di Modena e Reggio Emilia



Assay Description
The inhibition assay pattern for all of the compounds was determined by steady-state kinetic analysis of the dependence of the TS enzyme activity on ...


Chem Biol 10: 1183-93 (2003)

More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Pneumocystis carinii)
BDBM18753
PNG
(4,4-bis(3-bromo-4-hydroxyphenyl)-10-chloro-3-oxatr...)
Show SMILES Oc1ccc(cc1Br)C1(OC(=O)c2ccc(Cl)c3cccc1c23)c1ccc(O)c(Br)c1
Show InChI InChI=1S/C24H13Br2ClO4/c25-17-10-12(4-8-20(17)28)24(13-5-9-21(29)18(26)11-13)16-3-1-2-14-19(27)7-6-15(22(14)16)23(30)31-24/h1-11,28-29H
PDB
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UniProtKB/SwissProt

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GoogleScholar
AffyNet 
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PC cid
PC sid
PDB
UniChem

Similars

AffyNet 
Article
PubMed
2.80E+4 -25.6n/an/an/an/an/a7.420



University of California at San Francisco



Assay Description
TS was assayed spectrophotometrically in the reaction buffer solution containing (6R, 6S)-5, 10-CH2H4folate. The reaction was initiated by the additi...


Citation and Details
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Pneumocystis carinii)
BDBM18772
PNG
(1,8-naphthalein derivative, 16 | 4,4-bis(3-bromo-4...)
Show SMILES Oc1ccc(cc1Br)C1(OC(=O)c2cccc3c(Cl)ccc1c23)c1ccc(O)c(Br)c1
Show InChI InChI=1S/C24H13Br2ClO4/c25-17-10-12(4-8-20(17)28)24(13-5-9-21(29)18(26)11-13)16-6-7-19(27)14-2-1-3-15(22(14)16)23(30)31-24/h1-11,28-29H
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
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GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

AffyNet 
PubMed
2.80E+4 -25.6n/an/an/an/an/a7.020



Università di Modena e Reggio Emilia



Assay Description
The inhibition assay pattern for all of the compounds was determined by steady-state kinetic analysis of the dependence of the TS enzyme activity on ...


Chem Biol 10: 1183-93 (2003)

More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Pneumocystis carinii)
BDBM18759
PNG
(1,2-naphthalein derivative, 5 | 3,3-bis(3,5-dibrom...)
Show SMILES Oc1c(Br)cc(cc1Br)C1(OC(=O)c2ccc3ccccc3c12)c1cc(Br)c(O)c(Br)c1
Show InChI InChI=1S/C24H12Br4O4/c25-16-7-12(8-17(26)21(16)29)24(13-9-18(27)22(30)19(28)10-13)20-14-4-2-1-3-11(14)5-6-15(20)23(31)32-24/h1-10,29-30H
PDB
MMDB

UniProtKB/SwissProt

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PC sid
UniChem

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PubMed
3.27E+4 -25.2n/an/an/an/an/a7.020



Università di Modena e Reggio Emilia



Assay Description
The inhibition assay pattern for all of the compounds was determined by steady-state kinetic analysis of the dependence of the TS enzyme activity on ...


Chem Biol 10: 1183-93 (2003)

More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Pneumocystis carinii)
BDBM50443311
PNG
(CHEMBL3088235)
Show SMILES CCOC(=O)Oc1ccc2OC(=O)c3cccc1c23
Show InChI InChI=1S/C14H10O5/c1-2-17-14(16)19-10-6-7-11-12-8(10)4-3-5-9(12)13(15)18-11/h3-7H,2H2,1H3
PDB
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CHEMBL
PC cid
PC sid
UniChem

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Article
PubMed
3.40E+4n/an/an/an/an/an/an/an/a



University of Modena and Reggio Emilia

Curated by ChEMBL


Assay Description
Inhibition of Pneumocystis carinii thymidylate synthase using MTHF and dUMP as substrates


Citation and Details
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Pneumocystis carinii)
BDBM18758
PNG
(1,2-naphthalein derivative, 4 | 3,3-bis(3-bromo-4-...)
Show SMILES Oc1ccc(cc1Br)C1(OC(=O)c2ccc3ccccc3c12)c1ccc(O)c(Br)c1
Show InChI InChI=1S/C24H14Br2O4/c25-18-11-14(6-9-20(18)27)24(15-7-10-21(28)19(26)12-15)22-16-4-2-1-3-13(16)5-8-17(22)23(29)30-24/h1-12,27-28H
PDB
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UniChem

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PubMed
>1.32E+5>-21.8n/an/an/an/an/a7.020



Università di Modena e Reggio Emilia



Assay Description
The inhibition assay pattern for all of the compounds was determined by steady-state kinetic analysis of the dependence of the TS enzyme activity on ...


Chem Biol 10: 1183-93 (2003)

More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Pneumocystis carinii)
BDBM18769
PNG
(1,8-naphthalein derivative, 17 | 4,4-bis(3-fluoro-...)
Show SMILES Oc1ccc(cc1F)C1(OC(=O)c2cccc3cccc1c23)c1ccc(O)c(F)c1
Show InChI InChI=1S/C24H14F2O4/c25-18-11-14(7-9-20(18)27)24(15-8-10-21(28)19(26)12-15)17-6-2-4-13-3-1-5-16(22(13)17)23(29)30-24/h1-12,27-28H
PDB
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PC cid
PC sid
UniChem

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AffyNet 
PubMed
>4.02E+5>-19.1n/an/an/an/an/a7.020



Università di Modena e Reggio Emilia



Assay Description
The inhibition assay pattern for all of the compounds was determined by steady-state kinetic analysis of the dependence of the TS enzyme activity on ...


Chem Biol 10: 1183-93 (2003)

More data for this
Ligand-Target Pair