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PubMed code 1495009

Compile data set for download or QSAR
Found 32 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


(Mus musculus)
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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n/an/a 20n/an/an/an/an/an/a



ICI Pharmaceuticals

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against thymidylate synthase (TS) from L1210 mouse leukemia cells


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


(Mus musculus)
BDBM50004387
PNG
(2-{4-[(2,4-Dichloro-quinolin-6-ylmethyl)-prop-2-yn...)
Show SMILES OC(=O)CC[C@H](NC(=O)c1ccc(cc1F)N(CC#C)Cc1ccc2nc(Cl)cc(Cl)c2c1)C(O)=O
Show InChI InChI=1S/C25H20Cl2FN3O5/c1-2-9-31(13-14-3-6-20-17(10-14)18(26)12-22(27)29-20)15-4-5-16(19(28)11-15)24(34)30-21(25(35)36)7-8-23(32)33/h1,3-6,10-12,21H,7-9,13H2,(H,30,34)(H,32,33)(H,35,36)/t21-/m0/s1
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ICI Pharmaceuticals

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against thymidylate synthase from L1210 mouse leukemia cells


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


(Mus musculus)
BDBM50004381
PNG
(2-{4-[(2-Amino-4-chloro-quinolin-6-ylmethyl)-prop-...)
Show SMILES Nc1cc(Cl)c2cc(CN(CC#C)c3ccc(C(=O)N[C@@H](CCC(O)=O)C(O)=O)c(F)c3)ccc2n1
Show InChI InChI=1S/C25H22ClFN4O5/c1-2-9-31(13-14-3-6-20-17(10-14)18(26)12-22(28)29-20)15-4-5-16(19(27)11-15)24(34)30-21(25(35)36)7-8-23(32)33/h1,3-6,10-12,21H,7-9,13H2,(H2,28,29)(H,30,34)(H,32,33)(H,35,36)/t21-/m0/s1
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ICI Pharmaceuticals

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against thymidylate synthase from L1210 mouse leukemia cells


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


(Mus musculus)
BDBM50004395
PNG
(2-{4-[(2,4-Dichloro-quinolin-6-ylmethyl)-prop-2-yn...)
Show SMILES OC(=O)CC[C@H](NC(=O)c1ccc(cc1)N(CC#C)Cc1ccc2nc(Cl)cc(Cl)c2c1)C(O)=O
Show InChI InChI=1S/C25H21Cl2N3O5/c1-2-11-30(14-15-3-8-20-18(12-15)19(26)13-22(27)28-20)17-6-4-16(5-7-17)24(33)29-21(25(34)35)9-10-23(31)32/h1,3-8,12-13,21H,9-11,14H2,(H,29,33)(H,31,32)(H,34,35)/t21-/m0/s1
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ICI Pharmaceuticals

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against thymidylate synthase from L1210 mouse leukemia cells


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


(Mus musculus)
BDBM50004372
PNG
(2-{4-[(4-Chloro-2-methyl-quinolin-6-ylmethyl)-prop...)
Show SMILES Cc1cc(Cl)c2cc(CN(CC#C)c3ccc(C(=O)N[C@@H](CCC(O)=O)C(O)=O)c(F)c3)ccc2n1
Show InChI InChI=1S/C26H23ClFN3O5/c1-3-10-31(14-16-4-7-22-19(12-16)20(27)11-15(2)29-22)17-5-6-18(21(28)13-17)25(34)30-23(26(35)36)8-9-24(32)33/h1,4-7,11-13,23H,8-10,14H2,2H3,(H,30,34)(H,32,33)(H,35,36)/t23-/m0/s1
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ICI Pharmaceuticals

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against thymidylate synthase from L1210 mouse leukemia cells


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


(Mus musculus)
BDBM50004376
PNG
(2-{4-[(2-Amino-4-chloro-quinolin-6-ylmethyl)-prop-...)
Show SMILES Nc1cc(Cl)c2cc(CN(CC#C)c3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)ccc2n1
Show InChI InChI=1S/C25H23ClN4O5/c1-2-11-30(14-15-3-8-20-18(12-15)19(26)13-22(27)28-20)17-6-4-16(5-7-17)24(33)29-21(25(34)35)9-10-23(31)32/h1,3-8,12-13,21H,9-11,14H2,(H2,27,28)(H,29,33)(H,31,32)(H,34,35)/t21-/m0/s1
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ICI Pharmaceuticals

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against thymidylate synthase from L1210 mouse leukemia cells


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


(Mus musculus)
BDBM50004373
PNG
(2-{4-[(4-Bromo-2-methyl-quinolin-6-ylmethyl)-prop-...)
Show SMILES Cc1cc(Br)c2cc(CN(CC#C)c3ccc(C(=O)N[C@@H](CCC(O)=O)C(O)=O)c(F)c3)ccc2n1
Show InChI InChI=1S/C26H23BrFN3O5/c1-3-10-31(14-16-4-7-22-19(12-16)20(27)11-15(2)29-22)17-5-6-18(21(28)13-17)25(34)30-23(26(35)36)8-9-24(32)33/h1,4-7,11-13,23H,8-10,14H2,2H3,(H,30,34)(H,32,33)(H,35,36)/t23-/m0/s1
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ICI Pharmaceuticals

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against thymidylate synthase from L1210 mouse leukemia cells


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


(Mus musculus)
BDBM50004383
PNG
(2-{4-[(2-Chloro-4-methyl-quinolin-6-ylmethyl)-prop...)
Show SMILES Cc1cc(Cl)nc2ccc(CN(CC#C)c3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc12
Show InChI InChI=1S/C26H24ClN3O5/c1-3-12-30(15-17-4-9-21-20(14-17)16(2)13-23(27)28-21)19-7-5-18(6-8-19)25(33)29-22(26(34)35)10-11-24(31)32/h1,4-9,13-14,22H,10-12,15H2,2H3,(H,29,33)(H,31,32)(H,34,35)/t22-/m0/s1
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ICI Pharmaceuticals

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against thymidylate synthase from L1210 mouse leukemia cells


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


(Mus musculus)
BDBM50004396
PNG
(2-{4-[(2-Chloro-4-methoxy-quinolin-6-ylmethyl)-pro...)
Show SMILES COc1cc(Cl)nc2ccc(CN(CC#C)c3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc12
Show InChI InChI=1S/C26H24ClN3O6/c1-3-12-30(15-16-4-9-20-19(13-16)22(36-2)14-23(27)28-20)18-7-5-17(6-8-18)25(33)29-21(26(34)35)10-11-24(31)32/h1,4-9,13-14,21H,10-12,15H2,2H3,(H,29,33)(H,31,32)(H,34,35)/t21-/m0/s1
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ICI Pharmaceuticals

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against thymidylate synthase from L1210 mouse leukemia cells


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


(Mus musculus)
BDBM50004392
PNG
(2-{4-[(4-Chloro-2-trifluoromethyl-quinolin-6-ylmet...)
Show SMILES OC(=O)CC[C@H](NC(=O)c1ccc(cc1)N(CC#C)Cc1ccc2nc(cc(Cl)c2c1)C(F)(F)F)C(O)=O
Show InChI InChI=1S/C26H21ClF3N3O5/c1-2-11-33(14-15-3-8-20-18(12-15)19(27)13-22(31-20)26(28,29)30)17-6-4-16(5-7-17)24(36)32-21(25(37)38)9-10-23(34)35/h1,3-8,12-13,21H,9-11,14H2,(H,32,36)(H,34,35)(H,37,38)/t21-/m0/s1
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ICI Pharmaceuticals

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against thymidylate synthase from L1210 mouse leukemia cells


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


(Mus musculus)
BDBM50004394
PNG
(2-{4-[(4-Bromo-2-methyl-quinolin-6-ylmethyl)-prop-...)
Show SMILES Cc1cc(Br)c2cc(CN(CC#C)c3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)ccc2n1
Show InChI InChI=1S/C26H24BrN3O5/c1-3-12-30(15-17-4-9-22-20(14-17)21(27)13-16(2)28-22)19-7-5-18(6-8-19)25(33)29-23(26(34)35)10-11-24(31)32/h1,4-9,13-14,23H,10-12,15H2,2H3,(H,29,33)(H,31,32)(H,34,35)/t23-/m0/s1
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ICI Pharmaceuticals

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against thymidylate synthase from L1210 mouse leukemia cells


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


(Mus musculus)
BDBM50004374
PNG
(2-{4-[(4-Chloro-2-methyl-quinolin-6-ylmethyl)-prop...)
Show SMILES Cc1cc(Cl)c2cc(CN(CC#C)c3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)ccc2n1
Show InChI InChI=1S/C26H24ClN3O5/c1-3-12-30(15-17-4-9-22-20(14-17)21(27)13-16(2)28-22)19-7-5-18(6-8-19)25(33)29-23(26(34)35)10-11-24(31)32/h1,4-9,13-14,23H,10-12,15H2,2H3,(H,29,33)(H,31,32)(H,34,35)/t23-/m0/s1
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ICI Pharmaceuticals

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against thymidylate synthase from L1210 mouse leukemia cells


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


(Mus musculus)
BDBM50004388
PNG
(2-{4-[(2-Amino-4-methyl-quinolin-6-ylmethyl)-prop-...)
Show SMILES Cc1cc(N)nc2ccc(CN(CC#C)c3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc12
Show InChI InChI=1S/C26H26N4O5/c1-3-12-30(15-17-4-9-21-20(14-17)16(2)13-23(27)28-21)19-7-5-18(6-8-19)25(33)29-22(26(34)35)10-11-24(31)32/h1,4-9,13-14,22H,10-12,15H2,2H3,(H2,27,28)(H,29,33)(H,31,32)(H,34,35)/t22-/m0/s1
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ICI Pharmaceuticals

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against thymidylate synthase from L1210 mouse leukemia cells


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


(Mus musculus)
BDBM50004368
PNG
(CHEMBL92341 | hydratemino]-benzoylamino}-pentanedi...)
Show SMILES OC(=O)CC[C@H](NC(=O)c1ccc(cc1)N(CC#C)Cc1ccc2nc(CF)cc(Cl)c2c1)C(O)=O
Show InChI InChI=1S/C26H23ClFN3O5/c1-2-11-31(15-16-3-8-22-20(12-16)21(27)13-18(14-28)29-22)19-6-4-17(5-7-19)25(34)30-23(26(35)36)9-10-24(32)33/h1,3-8,12-13,23H,9-11,14-15H2,(H,30,34)(H,32,33)(H,35,36)/t23-/m0/s1
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ICI Pharmaceuticals

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against thymidylate synthase from L1210 mouse leukemia cells


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


(Mus musculus)
BDBM50004375
PNG
(2-{4-[(4-Chloro-2-methyl-quinolin-6-ylmethyl)-ethy...)
Show SMILES CCN(Cc1ccc2nc(C)cc(Cl)c2c1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C25H26ClN3O5/c1-3-29(14-16-4-9-21-19(13-16)20(26)12-15(2)27-21)18-7-5-17(6-8-18)24(32)28-22(25(33)34)10-11-23(30)31/h4-9,12-13,22H,3,10-11,14H2,1-2H3,(H,28,32)(H,30,31)(H,33,34)/t22-/m0/s1
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n/an/a 740n/an/an/an/an/an/a



ICI Pharmaceuticals

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against thymidylate synthase from L1210 mouse leukemia cells


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


(Mus musculus)
BDBM50004380
PNG
(2-{4-[(2,4-Dimethyl-quinolin-6-ylmethyl)-prop-2-yn...)
Show SMILES Cc1cc(C)c2cc(CN(CC#C)c3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)ccc2n1
Show InChI InChI=1S/C27H27N3O5/c1-4-13-30(16-19-5-10-23-22(15-19)17(2)14-18(3)28-23)21-8-6-20(7-9-21)26(33)29-24(27(34)35)11-12-25(31)32/h1,5-10,14-15,24H,11-13,16H2,2-3H3,(H,29,33)(H,31,32)(H,34,35)/t24-/m0/s1
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ICI Pharmaceuticals

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against thymidylate synthase from L1210 mouse leukemia cells


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


(Mus musculus)
BDBM50004385
PNG
(2-{4-[(4-Chloro-2-ethyl-quinolin-6-ylmethyl)-prop-...)
Show SMILES CCc1cc(Cl)c2cc(CN(CC#C)c3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)ccc2n1
Show InChI InChI=1S/C27H26ClN3O5/c1-3-13-31(16-17-5-10-23-21(14-17)22(28)15-19(4-2)29-23)20-8-6-18(7-9-20)26(34)30-24(27(35)36)11-12-25(32)33/h1,5-10,14-15,24H,4,11-13,16H2,2H3,(H,30,34)(H,32,33)(H,35,36)/t24-/m0/s1
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n/an/a 990n/an/an/an/an/an/a



ICI Pharmaceuticals

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against thymidylate synthase from L1210 mouse leukemia cells


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


(Mus musculus)
BDBM50004390
PNG
(2-{4-[(4-Chloro-2-hydroxymethyl-quinolin-6-ylmethy...)
Show SMILES CCN(Cc1ccc2nc(CO)cc(Cl)c2c1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C25H26ClN3O6/c1-2-29(13-15-3-8-21-19(11-15)20(26)12-17(14-30)27-21)18-6-4-16(5-7-18)24(33)28-22(25(34)35)9-10-23(31)32/h3-8,11-12,22,30H,2,9-10,13-14H2,1H3,(H,28,33)(H,31,32)(H,34,35)/t22-/m0/s1
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n/an/a 1.05E+3n/an/an/an/an/an/a



ICI Pharmaceuticals

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against thymidylate synthase from L1210 mouse leukemia cells


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


(Mus musculus)
BDBM50004393
PNG
(2-{4-[(4-Chloro-quinolin-6-ylmethyl)-ethyl-amino]-...)
Show SMILES CCN(Cc1ccc2nccc(Cl)c2c1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C24H24ClN3O5/c1-2-28(14-15-3-8-20-18(13-15)19(25)11-12-26-20)17-6-4-16(5-7-17)23(31)27-21(24(32)33)9-10-22(29)30/h3-8,11-13,21H,2,9-10,14H2,1H3,(H,27,31)(H,29,30)(H,32,33)/t21-/m0/s1
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n/an/a 1.13E+3n/an/an/an/an/an/a



ICI Pharmaceuticals

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against thymidylate synthase from L1210 mouse leukemia cells


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


(Mus musculus)
BDBM50004366
PNG
(2-{4-[(2-Acetylamino-4-chloro-quinolin-6-ylmethyl)...)
Show SMILES CC(=O)Nc1cc(Cl)c2cc(CN(CC#C)c3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)ccc2n1
Show InChI InChI=1S/C27H25ClN4O6/c1-3-12-32(15-17-4-9-22-20(13-17)21(28)14-24(30-22)29-16(2)33)19-7-5-18(6-8-19)26(36)31-23(27(37)38)10-11-25(34)35/h1,4-9,13-14,23H,10-12,15H2,2H3,(H,31,36)(H,34,35)(H,37,38)(H,29,30,33)/t23-/m0/s1
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n/an/a 1.20E+3n/an/an/an/an/an/a



ICI Pharmaceuticals

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against thymidylate synthase from L1210 mouse leukemia cells


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


(Mus musculus)
BDBM50004389
PNG
(2-{4-[(4-Cyano-2-methyl-quinolin-6-ylmethyl)-prop-...)
Show SMILES Cc1cc(C#N)c2cc(CN(CC#C)c3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)ccc2n1
Show InChI InChI=1S/C27H24N4O5/c1-3-12-31(16-18-4-9-23-22(14-18)20(15-28)13-17(2)29-23)21-7-5-19(6-8-21)26(34)30-24(27(35)36)10-11-25(32)33/h1,4-9,13-14,24H,10-12,16H2,2H3,(H,30,34)(H,32,33)(H,35,36)/t24-/m0/s1
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n/an/a 1.50E+3n/an/an/an/an/an/a



ICI Pharmaceuticals

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against thymidylate synthase from L1210 mouse leukemia cells


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


(Mus musculus)
BDBM50004384
PNG
(2-{4-[(2-Amino-4-methoxy-quinolin-6-ylmethyl)-ethy...)
Show SMILES CCN(Cc1ccc2nc(N)cc(OC)c2c1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C25H28N4O6/c1-3-29(14-15-4-9-19-18(12-15)21(35-2)13-22(26)27-19)17-7-5-16(6-8-17)24(32)28-20(25(33)34)10-11-23(30)31/h4-9,12-13,20H,3,10-11,14H2,1-2H3,(H2,26,27)(H,28,32)(H,30,31)(H,33,34)/t20-/m0/s1
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n/an/a 1.90E+3n/an/an/an/an/an/a



ICI Pharmaceuticals

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against thymidylate synthase from L1210 mouse leukemia cells


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


(Mus musculus)
BDBM50004377
PNG
(2-{4-[(2-Carbamoyl-4-chloro-quinolin-6-ylmethyl)-p...)
Show SMILES NC(=O)c1cc(Cl)c2cc(CN(CC#C)c3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)ccc2n1
Show InChI InChI=1S/C26H23ClN4O6/c1-2-11-31(14-15-3-8-20-18(12-15)19(27)13-22(29-20)24(28)34)17-6-4-16(5-7-17)25(35)30-21(26(36)37)9-10-23(32)33/h1,3-8,12-13,21H,9-11,14H2,(H2,28,34)(H,30,35)(H,32,33)(H,36,37)/t21-/m0/s1
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n/an/a 1.90E+3n/an/an/an/an/an/a



ICI Pharmaceuticals

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against thymidylate synthase from L1210 mouse leukemia cells


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


(Mus musculus)
BDBM50004369
PNG
(2-{4-[(4-Chloro-2-methyl-quinolin-6-ylmethyl)-meth...)
Show SMILES CN(Cc1ccc2nc(C)cc(Cl)c2c1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C24H24ClN3O5/c1-14-11-19(25)18-12-15(3-8-20(18)26-14)13-28(2)17-6-4-16(5-7-17)23(31)27-21(24(32)33)9-10-22(29)30/h3-8,11-12,21H,9-10,13H2,1-2H3,(H,27,31)(H,29,30)(H,32,33)/t21-/m0/s1
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n/an/a 2.30E+3n/an/an/an/an/an/a



ICI Pharmaceuticals

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against thymidylate synthase from L1210 mouse leukemia cells


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


(Mus musculus)
BDBM50004386
PNG
(2-{4-[(2-Chloro-quinolin-6-ylmethyl)-prop-2-ynyl-a...)
Show SMILES OC(=O)CC[C@H](NC(=O)c1ccc(cc1)N(CC#C)Cc1ccc2nc(Cl)ccc2c1)C(O)=O
Show InChI InChI=1S/C25H22ClN3O5/c1-2-13-29(15-16-3-9-20-18(14-16)6-11-22(26)27-20)19-7-4-17(5-8-19)24(32)28-21(25(33)34)10-12-23(30)31/h1,3-9,11,14,21H,10,12-13,15H2,(H,28,32)(H,30,31)(H,33,34)/t21-/m0/s1
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n/an/a 2.60E+3n/an/an/an/an/an/a



ICI Pharmaceuticals

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against thymidylate synthase from L1210 mouse leukemia cells


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


(Mus musculus)
BDBM50004391
PNG
(2-{4-[(4-Methoxy-2-methyl-quinolin-6-ylmethyl)-pro...)
Show SMILES COc1cc(C)nc2ccc(CN(CC#C)c3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc12
Show InChI InChI=1S/C27H27N3O6/c1-4-13-30(16-18-5-10-22-21(15-18)24(36-3)14-17(2)28-22)20-8-6-19(7-9-20)26(33)29-23(27(34)35)11-12-25(31)32/h1,5-10,14-15,23H,11-13,16H2,2-3H3,(H,29,33)(H,31,32)(H,34,35)/t23-/m0/s1
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n/an/a 6.00E+3n/an/an/an/an/an/a



ICI Pharmaceuticals

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against thymidylate synthase from L1210 mouse leukemia cells


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


(Mus musculus)
BDBM50004365
PNG
(2-{4-[(4-Hydroxy-2-methyl-quinolin-6-ylmethyl)-pro...)
Show SMILES Cc1cc(O)c2cc(CN(CC#C)c3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)ccc2n1
Show InChI InChI=1S/C26H25N3O6/c1-3-12-29(15-17-4-9-21-20(14-17)23(30)13-16(2)27-21)19-7-5-18(6-8-19)25(33)28-22(26(34)35)10-11-24(31)32/h1,4-9,13-14,22H,10-12,15H2,2H3,(H,27,30)(H,28,33)(H,31,32)(H,34,35)/t22-/m0/s1
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n/an/a 6.30E+3n/an/an/an/an/an/a



ICI Pharmaceuticals

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against thymidylate synthase from L1210 mouse leukemia cells


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


(Mus musculus)
BDBM50004371
PNG
(2-{4-[(2-Methyl-quinolin-6-ylmethyl)-prop-2-ynyl-a...)
Show SMILES Cc1ccc2cc(CN(CC#C)c3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)ccc2n1
Show InChI InChI=1S/C26H25N3O5/c1-3-14-29(16-18-5-11-22-20(15-18)6-4-17(2)27-22)21-9-7-19(8-10-21)25(32)28-23(26(33)34)12-13-24(30)31/h1,4-11,15,23H,12-14,16H2,2H3,(H,28,32)(H,30,31)(H,33,34)/t23-/m0/s1
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n/an/a 7.90E+3n/an/an/an/an/an/a



ICI Pharmaceuticals

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against thymidylate synthase from L1210 mouse leukemia cells


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


(Mus musculus)
BDBM50004378
PNG
(; hydrate2-{4-[(2-Methyl-4-methylsulfanyl-quinolin...)
Show SMILES CSc1cc(C)nc2ccc(CN(CC#C)c3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc12
Show InChI InChI=1S/C27H27N3O5S/c1-4-13-30(16-18-5-10-22-21(15-18)24(36-3)14-17(2)28-22)20-8-6-19(7-9-20)26(33)29-23(27(34)35)11-12-25(31)32/h1,5-10,14-15,23H,11-13,16H2,2-3H3,(H,29,33)(H,31,32)(H,34,35)/t23-/m0/s1
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n/an/a 8.90E+3n/an/an/an/an/an/a



ICI Pharmaceuticals

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against thymidylate synthase from L1210 mouse leukemia cells


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


(Mus musculus)
BDBM50004379
PNG
(2-{4-[(4-Chloro-2-methoxy-quinolin-6-ylmethyl)-pro...)
Show SMILES COc1cc(Cl)c2cc(CN(CC#C)c3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)ccc2n1
Show InChI InChI=1S/C26H24ClN3O6/c1-3-12-30(15-16-4-9-21-19(13-16)20(27)14-23(28-21)36-2)18-7-5-17(6-8-18)25(33)29-22(26(34)35)10-11-24(31)32/h1,4-9,13-14,22H,10-12,15H2,2H3,(H,29,33)(H,31,32)(H,34,35)/t22-/m0/s1
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n/an/a 9.00E+3n/an/an/an/an/an/a



ICI Pharmaceuticals

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against thymidylate synthase from L1210 mouse leukemia cells


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


(Mus musculus)
BDBM50004367
PNG
(2-{4-[(2-Carboxy-4-chloro-quinolin-6-ylmethyl)-pro...)
Show SMILES OC(=O)CC[C@H](NC(=O)c1ccc(cc1)N(CC#C)Cc1ccc2nc(cc(Cl)c2c1)C(O)=O)C(O)=O
Show InChI InChI=1S/C26H22ClN3O7/c1-2-11-30(14-15-3-8-20-18(12-15)19(27)13-22(28-20)26(36)37)17-6-4-16(5-7-17)24(33)29-21(25(34)35)9-10-23(31)32/h1,3-8,12-13,21H,9-11,14H2,(H,29,33)(H,31,32)(H,34,35)(H,36,37)/t21-/m0/s1
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n/an/a 3.10E+4n/an/an/an/an/an/a



ICI Pharmaceuticals

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against thymidylate synthase from L1210 mouse leukemia cells


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


(Mus musculus)
BDBM50004382
PNG
(2-{4-[(4-Chloro-2-methyl-quinolin-6-ylmethyl)-amin...)
Show SMILES Cc1cc(Cl)c2cc(CNc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)ccc2n1
Show InChI InChI=1S/C23H22ClN3O5/c1-13-10-18(24)17-11-14(2-7-19(17)26-13)12-25-16-5-3-15(4-6-16)22(30)27-20(23(31)32)8-9-21(28)29/h2-7,10-11,20,25H,8-9,12H2,1H3,(H,27,30)(H,28,29)(H,31,32)/t20-/m0/s1
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n/an/a 3.80E+4n/an/an/an/an/an/a



ICI Pharmaceuticals

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against thymidylate synthase from L1210 mouse leukemia cells


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