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5 similar compounds to monomer 36669

Compile data set for download or QSAR
Wt: 563.5
BDBM36700
Wt: 568.6
BDBM36703
Wt: 414.4
BDBM36663
Wt: 455.5
BDBM36674
Wt: 471.5
BDBM36679

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 14 hits for monomerid = 36700,36703,36663,36674,36679   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Thymidylate Synthase (TS)


(Lactobacillus casei)
BDBM36700
PNG
(Dansyl derivative, 4L | Dansyltyrosine deriviative...)
Show SMILES CN(C)c1cccc2c(cccc12)S(=O)(=O)Oc1ccc(C[C@H](NC(=O)c2ccc(cc2)N(=O)=O)C(O)=O)cc1
Show InChI InChI=1/C28H25N3O8S/c1-30(2)25-7-3-6-23-22(25)5-4-8-26(23)40(37,38)39-21-15-9-18(10-16-21)17-24(28(33)34)29-27(32)19-11-13-20(14-12-19)31(35)36/h3-16,24H,17H2,1-2H3,(H,29,32)(H,33,34)/t24-/s2
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
KEGG
PC cid
PC sid
UniChem

Similars

Article
PubMed
1.50E+4n/an/an/an/an/an/an/an/a



Università degli Studi di Modena e Reggio Emilia via Campi 183



Assay Description
All compounds were screened for inhibitory activity against Lactobacillus casei thymidylate synthase (LcTS) and Escherichia coli thymidylate synthase...


Chembiochem 9: 779-90 (2008)


Article DOI: 10.1002/cbic.200700524
BindingDB Entry DOI: 10.7270/Q2PG1Q89
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Lactobacillus casei)
BDBM36703
PNG
(Dansyl derivative, 7L | Dansyltyrosine deriviative...)
Show SMILES CN(C)c1cccc2c(cccc12)S(=O)(=O)Oc1ccc(C[C@H](NC(=O)c2ccc3ccccc3c2)C(O)=O)cc1
Show InChI InChI=1/C32H28N2O6S/c1-34(2)29-11-5-10-27-26(29)9-6-12-30(27)41(38,39)40-25-17-13-21(14-18-25)19-28(32(36)37)33-31(35)24-16-15-22-7-3-4-8-23(22)20-24/h3-18,20,28H,19H2,1-2H3,(H,33,35)(H,36,37)/t28-/s2
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem

Similars

Article
PubMed
1.70E+4n/an/an/an/an/an/an/an/a



Università degli Studi di Modena e Reggio Emilia via Campi 183



Assay Description
All compounds were screened for inhibitory activity against Lactobacillus casei thymidylate synthase (LcTS) and Escherichia coli thymidylate synthase...


Chembiochem 9: 779-90 (2008)


Article DOI: 10.1002/cbic.200700524
BindingDB Entry DOI: 10.7270/Q2PG1Q89
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Escherichia coli)
BDBM36700
PNG
(Dansyl derivative, 4L | Dansyltyrosine deriviative...)
Show SMILES CN(C)c1cccc2c(cccc12)S(=O)(=O)Oc1ccc(C[C@H](NC(=O)c2ccc(cc2)N(=O)=O)C(O)=O)cc1
Show InChI InChI=1/C28H25N3O8S/c1-30(2)25-7-3-6-23-22(25)5-4-8-26(23)40(37,38)39-21-15-9-18(10-16-21)17-24(28(33)34)29-27(32)19-11-13-20(14-12-19)31(35)36/h3-16,24H,17H2,1-2H3,(H,29,32)(H,33,34)/t24-/s2
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
KEGG
PC cid
PC sid
UniChem

Similars

Article
PubMed
>1.33E+6n/an/an/an/an/an/an/an/a



Università degli Studi di Modena e Reggio Emilia via Campi 183



Assay Description
All compounds were screened for inhibitory activity against Lactobacillus casei thymidylate synthase (LcTS) and Escherichia coli thymidylate synthase...


Chembiochem 9: 779-90 (2008)


Article DOI: 10.1002/cbic.200700524
BindingDB Entry DOI: 10.7270/Q2PG1Q89
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Escherichia coli)
BDBM36703
PNG
(Dansyl derivative, 7L | Dansyltyrosine deriviative...)
Show SMILES CN(C)c1cccc2c(cccc12)S(=O)(=O)Oc1ccc(C[C@H](NC(=O)c2ccc3ccccc3c2)C(O)=O)cc1
Show InChI InChI=1/C32H28N2O6S/c1-34(2)29-11-5-10-27-26(29)9-6-12-30(27)41(38,39)40-25-17-13-21(14-18-25)19-28(32(36)37)33-31(35)24-16-15-22-7-3-4-8-23(22)20-24/h3-18,20,28H,19H2,1-2H3,(H,33,35)(H,36,37)/t28-/s2
PDB
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KEGG

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PC cid
PC sid
UniChem

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Article
PubMed
>1.47E+6n/an/an/an/an/an/an/an/a



Università degli Studi di Modena e Reggio Emilia via Campi 183



Assay Description
All compounds were screened for inhibitory activity against Lactobacillus casei thymidylate synthase (LcTS) and Escherichia coli thymidylate synthase...


Chembiochem 9: 779-90 (2008)


Article DOI: 10.1002/cbic.200700524
BindingDB Entry DOI: 10.7270/Q2PG1Q89
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Lactobacillus casei)
BDBM36679
PNG
(Dansyl derivatives 17A, (S) isomer)
Show SMILES CN(C)c1cccc2c(cccc12)S(=O)(=O)Oc1ccc(CC(N)C(=O)NCC(O)=O)cc1
Show InChI InChI=1/C23H25N3O6S/c1-26(2)20-7-3-6-18-17(20)5-4-8-21(18)33(30,31)32-16-11-9-15(10-12-16)13-19(24)23(29)25-14-22(27)28/h3-12,19H,13-14,24H2,1-2H3,(H,25,29)(H,27,28)
PDB
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KEGG

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B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 1.04E+5n/an/an/an/a7.420



Northwestern University



Assay Description
The enzyme assay were performed spectrophotometrically by following the absorbance at 340nm using a hewlett Packard 8453 UV spectrophotometer equippe...


Chem Biol 6: 319-31 (1999)


Article DOI: 10.1016/S1074-5521(99)80077-5
BindingDB Entry DOI: 10.7270/Q2S180VB
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Lactobacillus casei)
BDBM36700
PNG
(Dansyl derivative, 4L | Dansyltyrosine deriviative...)
Show SMILES CN(C)c1cccc2c(cccc12)S(=O)(=O)Oc1ccc(C[C@H](NC(=O)c2ccc(cc2)N(=O)=O)C(O)=O)cc1
Show InChI InChI=1/C28H25N3O8S/c1-30(2)25-7-3-6-23-22(25)5-4-8-26(23)40(37,38)39-21-15-9-18(10-16-21)17-24(28(33)34)29-27(32)19-11-13-20(14-12-19)31(35)36/h3-16,24H,17H2,1-2H3,(H,29,32)(H,33,34)/t24-/s2
PDB
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KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
KEGG
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 6.00E+4n/an/an/an/a7.420



Northwestern University



Assay Description
The enzyme assay were performed spectrophotometrically by following the absorbance at 340nm using a hewlett Packard 8453 UV spectrophotometer equippe...


Chem Biol 6: 319-31 (1999)


Article DOI: 10.1016/S1074-5521(99)80077-5
BindingDB Entry DOI: 10.7270/Q2S180VB
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (Human))
BDBM36663
PNG
(Dansyl derivatives 1A, (S) isomer | Dansyl derivat...)
Show SMILES CN(C)c1cccc2c(cccc12)S(=O)(=O)Oc1ccc(CC(N)C(O)=O)cc1
Show InChI InChI=1/C21H22N2O5S/c1-23(2)19-7-3-6-17-16(19)5-4-8-20(17)29(26,27)28-15-11-9-14(10-12-15)13-18(22)21(24)25/h3-12,18H,13,22H2,1-2H3,(H,24,25)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

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GoogleScholar
PC cid
PC sid
UniChem

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Article
PubMed
n/an/a 7.71E+5n/an/an/an/an/an/a



University of California San Francisco



Assay Description
Affinity assay of specificities of thymidylate synthase (TS)inhibitors


Chem Biol 8: 981-95 (2001)


Article DOI: 10.1016/S1074-5521(01)00067-9
BindingDB Entry DOI: 10.7270/Q24M92XD
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Escherichia coli)
BDBM36663
PNG
(Dansyl derivatives 1A, (S) isomer | Dansyl derivat...)
Show SMILES CN(C)c1cccc2c(cccc12)S(=O)(=O)Oc1ccc(CC(N)C(O)=O)cc1
Show InChI InChI=1/C21H22N2O5S/c1-23(2)19-7-3-6-17-16(19)5-4-8-20(17)29(26,27)28-15-11-9-14(10-12-15)13-18(22)21(24)25/h3-12,18H,13,22H2,1-2H3,(H,24,25)
PDB
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KEGG

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GoogleScholar
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PC sid
UniChem

Similars

Article
PubMed
n/an/a 1.17E+6n/an/an/an/an/an/a



University of California San Francisco



Assay Description
Affinity assay of specificities of thymidylate synthase (TS)inhibitors


Chem Biol 8: 981-95 (2001)


Article DOI: 10.1016/S1074-5521(01)00067-9
BindingDB Entry DOI: 10.7270/Q24M92XD
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Lactobacillus casei)
BDBM36663
PNG
(Dansyl derivatives 1A, (S) isomer | Dansyl derivat...)
Show SMILES CN(C)c1cccc2c(cccc12)S(=O)(=O)Oc1ccc(CC(N)C(O)=O)cc1
Show InChI InChI=1/C21H22N2O5S/c1-23(2)19-7-3-6-17-16(19)5-4-8-20(17)29(26,27)28-15-11-9-14(10-12-15)13-18(22)21(24)25/h3-12,18H,13,22H2,1-2H3,(H,24,25)
PDB
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KEGG

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GoogleScholar
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PC sid
UniChem

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Article
PubMed
n/an/a 1.63E+5n/an/an/an/an/an/a



University of California San Francisco



Assay Description
Affinity assay of specificities of thymidylate synthase (TS)inhibitors


Chem Biol 8: 981-95 (2001)


Article DOI: 10.1016/S1074-5521(01)00067-9
BindingDB Entry DOI: 10.7270/Q24M92XD
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Lactobacillus casei)
BDBM36674
PNG
(Dansyl derivatives 12A, (S) isomer | Dansyl deriva...)
Show SMILES CN(C)c1cccc2c(cccc12)S(=O)(=O)Oc1ccc(CC(NC(C)=O)C(N)=O)cc1
Show InChI InChI=1/C23H25N3O5S/c1-15(27)25-20(23(24)28)14-16-10-12-17(13-11-16)31-32(29,30)22-9-5-6-18-19(22)7-4-8-21(18)26(2)3/h4-13,20H,14H2,1-3H3,(H2,24,28)(H,25,27)
PDB
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KEGG

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UniChem

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Article
PubMed
n/an/a 4.59E+5n/an/an/an/a7.420



Northwestern University



Assay Description
The enzyme assay were performed spectrophotometrically by following the absorbance at 340nm using a hewlett Packard 8453 UV spectrophotometer equippe...


Chem Biol 6: 319-31 (1999)


Article DOI: 10.1016/S1074-5521(99)80077-5
BindingDB Entry DOI: 10.7270/Q2S180VB
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Lactobacillus casei)
BDBM36674
PNG
(Dansyl derivatives 12A, (S) isomer | Dansyl deriva...)
Show SMILES CN(C)c1cccc2c(cccc12)S(=O)(=O)Oc1ccc(CC(NC(C)=O)C(N)=O)cc1
Show InChI InChI=1/C23H25N3O5S/c1-15(27)25-20(23(24)28)14-16-10-12-17(13-11-16)31-32(29,30)22-9-5-6-18-19(22)7-4-8-21(18)26(2)3/h4-13,20H,14H2,1-3H3,(H2,24,28)(H,25,27)
PDB
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Article
PubMed
n/an/a 2.53E+5n/an/an/an/a7.420



Northwestern University



Assay Description
The enzyme assay were performed spectrophotometrically by following the absorbance at 340nm using a hewlett Packard 8453 UV spectrophotometer equippe...


Chem Biol 6: 319-31 (1999)


Article DOI: 10.1016/S1074-5521(99)80077-5
BindingDB Entry DOI: 10.7270/Q2S180VB
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Lactobacillus casei)
BDBM36663
PNG
(Dansyl derivatives 1A, (S) isomer | Dansyl derivat...)
Show SMILES CN(C)c1cccc2c(cccc12)S(=O)(=O)Oc1ccc(CC(N)C(O)=O)cc1
Show InChI InChI=1/C21H22N2O5S/c1-23(2)19-7-3-6-17-16(19)5-4-8-20(17)29(26,27)28-15-11-9-14(10-12-15)13-18(22)21(24)25/h3-12,18H,13,22H2,1-2H3,(H,24,25)
PDB
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KEGG

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Article
PubMed
n/an/a 2.20E+5n/an/an/an/a7.420



Northwestern University



Assay Description
The enzyme assay were performed spectrophotometrically by following the absorbance at 340nm using a hewlett Packard 8453 UV spectrophotometer equippe...


Chem Biol 6: 319-31 (1999)


Article DOI: 10.1016/S1074-5521(99)80077-5
BindingDB Entry DOI: 10.7270/Q2S180VB
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Lactobacillus casei)
BDBM36663
PNG
(Dansyl derivatives 1A, (S) isomer | Dansyl derivat...)
Show SMILES CN(C)c1cccc2c(cccc12)S(=O)(=O)Oc1ccc(CC(N)C(O)=O)cc1
Show InChI InChI=1/C21H22N2O5S/c1-23(2)19-7-3-6-17-16(19)5-4-8-20(17)29(26,27)28-15-11-9-14(10-12-15)13-18(22)21(24)25/h3-12,18H,13,22H2,1-2H3,(H,24,25)
PDB
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KEGG

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GoogleScholar
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UniChem

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Article
PubMed
n/an/a 1.63E+5n/an/an/an/a7.420



Northwestern University



Assay Description
The enzyme assay were performed spectrophotometrically by following the absorbance at 340nm using a hewlett Packard 8453 UV spectrophotometer equippe...


Chem Biol 6: 319-31 (1999)


Article DOI: 10.1016/S1074-5521(99)80077-5
BindingDB Entry DOI: 10.7270/Q2S180VB
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Lactobacillus casei)
BDBM36703
PNG
(Dansyl derivative, 7L | Dansyltyrosine deriviative...)
Show SMILES CN(C)c1cccc2c(cccc12)S(=O)(=O)Oc1ccc(C[C@H](NC(=O)c2ccc3ccccc3c2)C(O)=O)cc1
Show InChI InChI=1/C32H28N2O6S/c1-34(2)29-11-5-10-27-26(29)9-6-12-30(27)41(38,39)40-25-17-13-21(14-18-25)19-28(32(36)37)33-31(35)24-16-15-22-7-3-4-8-23(22)20-24/h3-18,20,28H,19H2,1-2H3,(H,33,35)(H,36,37)/t28-/s2
PDB
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KEGG

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PC sid
UniChem

Similars

Article
PubMed
n/an/a 7.00E+4n/an/an/an/a7.420



Northwestern University



Assay Description
The enzyme assay were performed spectrophotometrically by following the absorbance at 340nm using a hewlett Packard 8453 UV spectrophotometer equippe...


Chem Biol 6: 319-31 (1999)


Article DOI: 10.1016/S1074-5521(99)80077-5
BindingDB Entry DOI: 10.7270/Q2S180VB
More data for this
Ligand-Target Pair