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Compile Data Set for Download or QSAR

Found 21 hits with Last Name = 'flinn' and Initial = 'a'   
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


(Rattus norvegicus (rat))
BDBM50006906
PNG
(2-{4-[(2-Amino-4-hydroxy-quinazolin-6-ylmethyl)-am...)
Show SMILES Nc1nc2ccc(CNc3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)cc2c(=O)[nH]1
Show InChI InChI=1S/C21H21N5O6/c22-21-25-15-6-1-11(9-14(15)19(30)26-21)10-23-13-4-2-12(3-5-13)18(29)24-16(20(31)32)7-8-17(27)28/h1-6,9,16,23H,7-8,10H2,(H,24,29)(H,27,28)(H,31,32)(H3,22,25,26,30)
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0.580n/an/an/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibition of partially purified rat liver Dihydrofolate reductase (DHFR) enzyme.


J Med Chem 32: 847-52 (1989)


BindingDB Entry DOI: 10.7270/Q2BP01SB
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Rattus norvegicus (rat))
BDBM50017876
PNG
(2-{4-[(2-Amino-4-oxo-3,4-dihydro-quinazolin-6-ylme...)
Show SMILES CCN(Cc1ccc2nc(N)[nH]c(=O)c2c1)c1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O
Show InChI InChI=1S/C23H25N5O6/c1-2-28(12-13-3-8-17-16(11-13)21(32)27-23(24)26-17)15-6-4-14(5-7-15)20(31)25-18(22(33)34)9-10-19(29)30/h3-8,11,18H,2,9-10,12H2,1H3,(H,25,31)(H,29,30)(H,33,34)(H3,24,26,27,32)
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3.90n/an/an/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibition of partially purified rat liver Dihydrofolate reductase (DHFR) enzyme.


J Med Chem 32: 847-52 (1989)


BindingDB Entry DOI: 10.7270/Q2BP01SB
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Rattus norvegicus (rat))
BDBM50006907
PNG
(2-{4-[(4-Oxo-3,4-dihydro-quinazolin-6-ylmethyl)-am...)
Show SMILES OC(=O)CCC(NC(=O)c1ccc(NCc2ccc3nc[nH]c(=O)c3c2)cc1)C(O)=O
Show InChI InChI=1S/C21H20N4O6/c26-18(27)8-7-17(21(30)31)25-19(28)13-2-4-14(5-3-13)22-10-12-1-6-16-15(9-12)20(29)24-11-23-16/h1-6,9,11,17,22H,7-8,10H2,(H,25,28)(H,26,27)(H,30,31)(H,23,24,29)
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11n/an/an/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibition of partially purified rat liver Dihydrofolate reductase (DHFR) enzyme


J Med Chem 32: 847-52 (1989)


BindingDB Entry DOI: 10.7270/Q2BP01SB
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Rattus norvegicus (rat))
BDBM50017875
PNG
(2-{4-[Ethyl-(4-oxo-3,4-dihydro-quinazolin-6-ylmeth...)
Show SMILES CCN(Cc1ccc2nc[nH]c(=O)c2c1)c1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O
Show InChI InChI=1S/C23H24N4O6/c1-2-27(12-14-3-8-18-17(11-14)22(31)25-13-24-18)16-6-4-15(5-7-16)21(30)26-19(23(32)33)9-10-20(28)29/h3-8,11,13,19H,2,9-10,12H2,1H3,(H,26,30)(H,28,29)(H,32,33)(H,24,25,31)
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58n/an/an/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibition of partially purified rat liver Dihydrofolate reductase (DHFR) enzyme.


J Med Chem 32: 847-52 (1989)


BindingDB Entry DOI: 10.7270/Q2BP01SB
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Rattus norvegicus (rat))
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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75n/an/an/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibition of partially purified rat liver Dihydrofolate reductase(DHFR) enzyme.


J Med Chem 32: 847-52 (1989)


BindingDB Entry DOI: 10.7270/Q2BP01SB
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Rattus norvegicus (rat))
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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2.25E+3n/an/an/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibition of partially purified rat liver Dihydrofolate reductase (DHFR) enzyme.


J Med Chem 32: 847-52 (1989)


BindingDB Entry DOI: 10.7270/Q2BP01SB
More data for this
Ligand-Target Pair
Thymidylate synthase


(Lactobacillus casei)
BDBM50006906
PNG
(2-{4-[(2-Amino-4-hydroxy-quinazolin-6-ylmethyl)-am...)
Show SMILES Nc1nc2ccc(CNc3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)cc2c(=O)[nH]1
Show InChI InChI=1S/C21H21N5O6/c22-21-25-15-6-1-11(9-14(15)19(30)26-21)10-23-13-4-2-12(3-5-13)18(29)24-16(20(31)32)7-8-17(27)28/h1-6,9,16,23H,7-8,10H2,(H,24,29)(H,27,28)(H,31,32)(H3,22,25,26,30)
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n/an/a 2.40n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL




J Med Chem 32: 847-52 (1989)


BindingDB Entry DOI: 10.7270/Q2BP01SB
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50011751
PNG
(2-{4-[(2-Amino-4-thioxo-3,4-dihydro-quinazolin-6-y...)
Show SMILES Nc1nc2ccc(CN(CC#C)c3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)cc2c(=S)[nH]1
Show InChI InChI=1S/C24H23N5O5S/c1-2-11-29(13-14-3-8-18-17(12-14)22(35)28-24(25)27-18)16-6-4-15(5-7-16)21(32)26-19(23(33)34)9-10-20(30)31/h1,3-8,12,19H,9-11,13H2,(H,26,32)(H,30,31)(H,33,34)(H3,25,27,28,35)
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n/an/a 19n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Growth inhibition of thymidylate synthase(TS) in L1210 cells


J Med Chem 34: 978-84 (1991)


BindingDB Entry DOI: 10.7270/Q2VD6XDB
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Lactobacillus casei)
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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n/an/a 20n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibitory concentration of compound to inhibit Thymidylate synthase (TS) in L1210 cells at conc. of 200 microM


J Med Chem 32: 847-52 (1989)


BindingDB Entry DOI: 10.7270/Q2BP01SB
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50011752
PNG
(2-{4-[(2-Methyl-4-thioxo-3,4-dihydro-quinazolin-6-...)
Show SMILES Cc1nc2ccc(CN(CC#C)c3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)cc2c(=S)[nH]1
Show InChI InChI=1S/C25H24N4O5S/c1-3-12-29(14-16-4-9-20-19(13-16)24(35)27-15(2)26-20)18-7-5-17(6-8-18)23(32)28-21(25(33)34)10-11-22(30)31/h1,4-9,13,21H,10-12,14H2,2H3,(H,28,32)(H,30,31)(H,33,34)(H,26,27,35)
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n/an/a 51n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Growth inhibition of thymidylate synthase(TS) in L1210 cells


J Med Chem 34: 978-84 (1991)


BindingDB Entry DOI: 10.7270/Q2VD6XDB
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Lactobacillus casei)
BDBM50017876
PNG
(2-{4-[(2-Amino-4-oxo-3,4-dihydro-quinazolin-6-ylme...)
Show SMILES CCN(Cc1ccc2nc(N)[nH]c(=O)c2c1)c1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O
Show InChI InChI=1S/C23H25N5O6/c1-2-28(12-13-3-8-17-16(11-13)21(32)27-23(24)26-17)15-6-4-14(5-7-15)20(31)25-18(22(33)34)9-10-19(29)30/h3-8,11,18H,2,9-10,12H2,1H3,(H,25,31)(H,29,30)(H,33,34)(H3,24,26,27,32)
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n/an/a 60n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibitory concentration of compound to inhibit Thymidylate synthase (TS) in L1210 cells at conc. of 200 microM


J Med Chem 32: 847-52 (1989)


BindingDB Entry DOI: 10.7270/Q2BP01SB
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50011753
PNG
(2-{4-[Prop-2-ynyl-(4-thioxo-3,4-dihydro-quinazolin...)
Show SMILES OC(=O)CCC(NC(=O)c1ccc(cc1)N(CC#C)Cc1ccc2nc[nH]c(=S)c2c1)C(O)=O
Show InChI InChI=1S/C24H22N4O5S/c1-2-11-28(13-15-3-8-19-18(12-15)23(34)26-14-25-19)17-6-4-16(5-7-17)22(31)27-20(24(32)33)9-10-21(29)30/h1,3-8,12,14,20H,9-11,13H2,(H,27,31)(H,29,30)(H,32,33)(H,25,26,34)
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n/an/a 110n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Growth inhibition of thymidylate synthase(TS) in L1210 cells


J Med Chem 34: 978-84 (1991)


BindingDB Entry DOI: 10.7270/Q2VD6XDB
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(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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n/an/a 160n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibitory concentration of compound to inhibit Thymidylate synthase (TS) in L1210 cells at conc. of 200 microM


J Med Chem 32: 847-52 (1989)


BindingDB Entry DOI: 10.7270/Q2BP01SB
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50011754
PNG
(2-{4-[Ethyl-(4-thioxo-3,4-dihydro-quinazolin-6-ylm...)
Show SMILES CCN(Cc1ccc2nc[nH]c(=S)c2c1)c1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O
Show InChI InChI=1S/C23H24N4O5S/c1-2-27(12-14-3-8-18-17(11-14)22(33)25-13-24-18)16-6-4-15(5-7-16)21(30)26-19(23(31)32)9-10-20(28)29/h3-8,11,13,19H,2,9-10,12H2,1H3,(H,26,30)(H,28,29)(H,31,32)(H,24,25,33)
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n/an/a 260n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Growth inhibition of thymidylate synthase(TS) in L1210 cells


J Med Chem 34: 978-84 (1991)


BindingDB Entry DOI: 10.7270/Q2VD6XDB
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50017873
PNG
(2-{4-[Allyl-(2-amino-4-oxo-3,4-dihydro-quinazolin-...)
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/C24H25N5O6/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/h2-8,12,19H,1,9-11,13H2,(H,26,32)(H,30,31)(H,34,35)(H3,25,27,28,33)
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n/an/a 280n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibitory concentration of compound to inhibit Thymidylate synthase (TS) in L1210 cells at conc. of 200 microM


J Med Chem 32: 847-52 (1989)


BindingDB Entry DOI: 10.7270/Q2BP01SB
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50017872
PNG
(2-{4-[(2-Amino-4-hydroxy-quinazolin-6-ylmethyl)-me...)
Show SMILES CN(Cc1ccc2nc(N)[nH]c(=O)c2c1)c1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O
Show InChI InChI=1S/C22H23N5O6/c1-27(11-12-2-7-16-15(10-12)20(31)26-22(23)25-16)14-5-3-13(4-6-14)19(30)24-17(21(32)33)8-9-18(28)29/h2-7,10,17H,8-9,11H2,1H3,(H,24,30)(H,28,29)(H,32,33)(H3,23,25,26,31)
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n/an/a 360n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibitory concentration of compound to inhibit Thymidylate synthase (TS) in L1210 cells at conc. of 200 microM


J Med Chem 32: 847-52 (1989)


BindingDB Entry DOI: 10.7270/Q2BP01SB
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Lactobacillus casei)
BDBM50017875
PNG
(2-{4-[Ethyl-(4-oxo-3,4-dihydro-quinazolin-6-ylmeth...)
Show SMILES CCN(Cc1ccc2nc[nH]c(=O)c2c1)c1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O
Show InChI InChI=1S/C23H24N4O6/c1-2-27(12-14-3-8-18-17(11-14)22(31)25-13-24-18)16-6-4-15(5-7-16)21(30)26-19(23(32)33)9-10-20(28)29/h3-8,11,13,19H,2,9-10,12H2,1H3,(H,26,30)(H,28,29)(H,32,33)(H,24,25,31)
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n/an/a 520n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibitory concentration of compound to inhibit Thymidylate synthase (TS) in L1210 cells at conc. of 200 microM


J Med Chem 32: 847-52 (1989)


BindingDB Entry DOI: 10.7270/Q2BP01SB
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50017877
PNG
(2-{4-[Methyl-(4-oxo-3,4-dihydro-quinazolin-6-ylmet...)
Show SMILES CN(Cc1ccc2nc[nH]c(=O)c2c1)c1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O
Show InChI InChI=1S/C22H22N4O6/c1-26(11-13-2-7-17-16(10-13)21(30)24-12-23-17)15-5-3-14(4-6-15)20(29)25-18(22(31)32)8-9-19(27)28/h2-7,10,12,18H,8-9,11H2,1H3,(H,25,29)(H,27,28)(H,31,32)(H,23,24,30)
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n/an/a 1.06E+3n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibitory concentration of compound to inhibit Thymidylate synthase (TS) in L1210 cells at conc. of 200 microM


J Med Chem 32: 847-52 (1989)


BindingDB Entry DOI: 10.7270/Q2BP01SB
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50017874
PNG
(2-{4-[Allyl-(4-oxo-3,4-dihydro-quinazolin-6-ylmeth...)
Show SMILES OC(=O)CCC(NC(=O)c1ccc(cc1)N(CC=C)Cc1ccc2nc[nH]c(=O)c2c1)C(O)=O
Show InChI InChI=1S/C24H24N4O6/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/h2-8,12,14,20H,1,9-11,13H2,(H,27,31)(H,29,30)(H,33,34)(H,25,26,32)
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PC cid
PC sid
UniChem
PubMed
n/an/a 1.12E+3n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibitory concentration of compound to inhibit Thymidylate synthase (TS) in L1210 cells at conc. of 200 microM


J Med Chem 32: 847-52 (1989)


BindingDB Entry DOI: 10.7270/Q2BP01SB
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Lactobacillus casei)
BDBM50006907
PNG
(2-{4-[(4-Oxo-3,4-dihydro-quinazolin-6-ylmethyl)-am...)
Show SMILES OC(=O)CCC(NC(=O)c1ccc(NCc2ccc3nc[nH]c(=O)c3c2)cc1)C(O)=O
Show InChI InChI=1S/C21H20N4O6/c26-18(27)8-7-17(21(30)31)25-19(28)13-2-4-14(5-3-13)22-10-12-1-6-16-15(9-12)20(29)24-11-23-16/h1-6,9,11,17,22H,7-8,10H2,(H,25,28)(H,26,27)(H,30,31)(H,23,24,29)
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n/an/a 2.27E+4n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibitory concentration of compound to inhibit Thymidylate synthase (TS) in L1210 cells at conc. of 200 microM


J Med Chem 32: 847-52 (1989)


BindingDB Entry DOI: 10.7270/Q2BP01SB
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50011750
PNG
(2-{4-[Ethyl-(4-methylsulfanyl-quinazolin-6-ylmethy...)
Show SMILES CCN(Cc1ccc2ncnc(SC)c2c1)c1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O
Show InChI InChI=1S/C24H26N4O5S/c1-3-28(13-15-4-9-19-18(12-15)23(34-2)26-14-25-19)17-7-5-16(6-8-17)22(31)27-20(24(32)33)10-11-21(29)30/h4-9,12,14,20H,3,10-11,13H2,1-2H3,(H,27,31)(H,29,30)(H,32,33)
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n/an/a 1.17E+5n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Growth inhibition of thymidylate synthase(TS) in L1210 cells


J Med Chem 34: 978-84 (1991)


BindingDB Entry DOI: 10.7270/Q2VD6XDB
More data for this
Ligand-Target Pair