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Compile Data Set for Download or QSAR

Found 561 hits with Last Name = 'jones' and Initial = 'tr'   
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))
BDBM50405732
PNG
(CHEMBL290277)
Show SMILES Nc1nc2ccc(CN(CC#C)c3ccc(cc3)C(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)cc2c(=O)[nH]1
Show InChI InChI=1S/C39H44N8O15/c1-2-17-47(19-20-3-8-24-23(18-20)34(54)46-39(40)45-24)22-6-4-21(5-7-22)33(53)44-28(38(61)62)11-15-31(50)42-26(36(57)58)9-13-29(48)41-25(35(55)56)10-14-30(49)43-27(37(59)60)12-16-32(51)52/h1,3-8,18,25-28H,9-17,19H2,(H,41,48)(H,42,50)(H,43,49)(H,44,53)(H,51,52)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H3,40,45,46,54)
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0.0410n/an/an/an/an/an/an/an/a



Pedagogical University

Curated by ChEMBL


Assay Description
Compound was tested for inhibition of human (WI-L2) thymidylate synthase


J Med Chem 32: 160-5 (1989)


BindingDB Entry DOI: 10.7270/Q2RR20FM
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (Human))
BDBM50405733
PNG
(CHEMBL406575)
Show SMILES Nc1nc2ccc(CN(CC#C)c3ccc(cc3)C(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)cc2c(=O)[nH]1
Show InChI InChI=1S/C44H51N9O18/c1-2-19-53(21-22-3-8-26-25(20-22)38(61)52-44(45)51-26)24-6-4-23(5-7-24)37(60)50-31(43(70)71)12-17-35(57)48-29(41(66)67)10-15-33(55)46-27(39(62)63)9-14-32(54)47-28(40(64)65)11-16-34(56)49-30(42(68)69)13-18-36(58)59/h1,3-8,20,27-31H,9-19,21H2,(H,46,55)(H,47,54)(H,48,57)(H,49,56)(H,50,60)(H,58,59)(H,62,63)(H,64,65)(H,66,67)(H,68,69)(H,70,71)(H3,45,51,52,61)
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0.0420n/an/an/an/an/an/an/an/a



Pedagogical University

Curated by ChEMBL


Assay Description
Compound was tested for inhibition of human (WI-L2) thymidylate synthase


J Med Chem 32: 160-5 (1989)


BindingDB Entry DOI: 10.7270/Q2RR20FM
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (Human))
BDBM50405731
PNG
(CHEMBL295708)
Show SMILES Nc1nc2ccc(CN(CC#C)c3ccc(cc3)C(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(O)=O)C(O)=O)C(O)=O)C(O)=O)cc2c(=O)[nH]1
Show InChI InChI=1S/C34H37N7O12/c1-2-15-41(17-18-3-8-22-21(16-18)30(47)40-34(35)39-22)20-6-4-19(5-7-20)29(46)38-25(33(52)53)10-13-27(43)36-23(31(48)49)9-12-26(42)37-24(32(50)51)11-14-28(44)45/h1,3-8,16,23-25H,9-15,17H2,(H,36,43)(H,37,42)(H,38,46)(H,44,45)(H,48,49)(H,50,51)(H,52,53)(H3,35,39,40,47)
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0.0720n/an/an/an/an/an/an/an/a



Pedagogical University

Curated by ChEMBL


Assay Description
Compound was tested for inhibition of human (WI-L2) thymidylate synthase


J Med Chem 32: 160-5 (1989)


BindingDB Entry DOI: 10.7270/Q2RR20FM
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (Human))
BDBM50405730
PNG
(CHEMBL295681)
Show SMILES Nc1nc2ccc(CN(CC#C)c3ccc(cc3)C(=O)NC(CCC(=O)NC(CCC(O)=O)C(O)=O)C(O)=O)cc2c(=O)[nH]1
Show InChI InChI=1S/C29H30N6O9/c1-2-13-35(15-16-3-8-20-19(14-16)26(40)34-29(30)33-20)18-6-4-17(5-7-18)25(39)32-22(28(43)44)9-11-23(36)31-21(27(41)42)10-12-24(37)38/h1,3-8,14,21-22H,9-13,15H2,(H,31,36)(H,32,39)(H,37,38)(H,41,42)(H,43,44)(H3,30,33,34,40)
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0.224n/an/an/an/an/an/an/an/a



Pedagogical University

Curated by ChEMBL


Assay Description
Compound was tested for inhibition of human (WI-L2) thymidylate synthase


J Med Chem 32: 160-5 (1989)


BindingDB Entry DOI: 10.7270/Q2RR20FM
More data for this
Ligand-Target Pair
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
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 |r|
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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3.40n/an/an/an/an/an/an/an/a



ICI Pharmaceuticals Mereside

Curated by ChEMBL


Assay Description
Binding affinity against Thymidylate synthase was measured in vitro


J Med Chem 33: 3060-7 (1990)


BindingDB Entry DOI: 10.7270/Q2ZW1JWX
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
Thymidylate synthase


(Mus musculus)
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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4.5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity was evaluated against thymidylate synthase


J Med Chem 28: 1468-76 (1985)


BindingDB Entry DOI: 10.7270/Q2348JDZ
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (Human))
BDBM50027900
PNG
(2-{4-[(2-Amino-4-oxo-3,4-dihydro-quinazolin-6-ylme...)
Show SMILES Nc1nc2ccc(CN(CC#N)c3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)cc2c(=O)[nH]1
Show InChI InChI=1S/C23H22N6O6/c24-9-10-29(12-13-1-6-17-16(11-13)21(33)28-23(25)27-17)15-4-2-14(3-5-15)20(32)26-18(22(34)35)7-8-19(30)31/h1-6,11,18H,7-8,10,12H2,(H,26,32)(H,30,31)(H,34,35)(H3,25,27,28,33)
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7n/an/an/an/an/an/an/an/a



Pedagogical University

Curated by ChEMBL


Assay Description
Compound was tested for inhibition of human (WI-L2) thymidylate synthase


J Med Chem 32: 160-5 (1989)


BindingDB Entry DOI: 10.7270/Q2RR20FM
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50006687
PNG
((S)-2-(4-(((2-methyl-4-oxo-3,4-dihydroquinazolin-6...)
Show SMILES Cc1nc2ccc(CN(CC#C)c3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1
Show InChI InChI=1S/C25H24N4O6/c1-3-12-29(14-16-4-9-20-19(13-16)24(33)27-15(2)26-20)18-7-5-17(6-8-18)23(32)28-21(25(34)35)10-11-22(30)31/h1,4-9,13,21H,10-12,14H2,2H3,(H,28,32)(H,30,31)(H,34,35)(H,26,27,33)/t21-/m0/s1
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10n/an/an/an/an/an/an/an/a



ICI Pharmaceuticals Mereside

Curated by ChEMBL


Assay Description
Binding affinity against Thymidylate synthase was measured in vitro


J Med Chem 33: 3060-7 (1990)


BindingDB Entry DOI: 10.7270/Q2ZW1JWX
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


(Mus musculus (Mouse))
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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14n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity was evaluated against dihydrofolate reductase


J Med Chem 28: 1468-76 (1985)


BindingDB Entry DOI: 10.7270/Q2348JDZ
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (Human))
BDBM50056521
PNG
(6-{[(4-Benzenesulfonyl-3-fluoro-phenyl)-prop-2-yny...)
Show SMILES Cc1nc2ccc(CN(CC#C)c3ccc(c(F)c3)S(=O)(=O)c3ccccc3)cc2c(=O)[nH]1
Show InChI InChI=1S/C25H20FN3O3S/c1-3-13-29(16-18-9-11-23-21(14-18)25(30)28-17(2)27-23)19-10-12-24(22(26)15-19)33(31,32)20-7-5-4-6-8-20/h1,4-12,14-15H,13,16H2,2H3,(H,27,28,30)
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20n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Binding affinity against recombinant human thymidylate synthase


J Med Chem 40: 677-83 (1997)


Article DOI: 10.1021/jm960613f
BindingDB Entry DOI: 10.7270/Q25X2810
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (Human))
BDBM50056516
PNG
(6-({[4-(2-Chloro-benzenesulfonyl)-phenyl]-prop-2-y...)
Show SMILES Cc1nc2ccc(CN(CC#C)c3ccc(cc3)S(=O)(=O)c3ccccc3Cl)cc2c(=O)[nH]1
Show InChI InChI=1S/C25H20ClN3O3S/c1-3-14-29(16-18-8-13-23-21(15-18)25(30)28-17(2)27-23)19-9-11-20(12-10-19)33(31,32)24-7-5-4-6-22(24)26/h1,4-13,15H,14,16H2,2H3,(H,27,28,30)
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21n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Binding affinity against recombinant human thymidylate synthase


J Med Chem 40: 677-83 (1997)


Article DOI: 10.1021/jm960613f
BindingDB Entry DOI: 10.7270/Q25X2810
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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21n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Binding affinity against recombinant human thymidylate synthase


J Med Chem 40: 677-83 (1997)


Article DOI: 10.1021/jm960613f
BindingDB Entry DOI: 10.7270/Q25X2810
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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21n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Binding affinity against recombinant human thymidylate synthase


J Med Chem 40: 677-83 (1997)


Article DOI: 10.1021/jm960613f
BindingDB Entry DOI: 10.7270/Q25X2810
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (Human))
BDBM50056519
PNG
(6-{[(4-Benzenesulfonyl-3-chloro-phenyl)-prop-2-yny...)
Show SMILES Cc1nc2ccc(CN(CC#C)c3ccc(c(Cl)c3)S(=O)(=O)c3ccccc3)cc2c(=O)[nH]1
Show InChI InChI=1S/C25H20ClN3O3S/c1-3-13-29(16-18-9-11-23-21(14-18)25(30)28-17(2)27-23)19-10-12-24(22(26)15-19)33(31,32)20-7-5-4-6-8-20/h1,4-12,14-15H,13,16H2,2H3,(H,27,28,30)
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24n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Binding affinity against recombinant human thymidylate synthase


J Med Chem 40: 677-83 (1997)


Article DOI: 10.1021/jm960613f
BindingDB Entry DOI: 10.7270/Q25X2810
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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25n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Binding affinity against recombinant thymidylate synthase in E. coli


J Med Chem 40: 677-83 (1997)


Article DOI: 10.1021/jm960613f
BindingDB Entry DOI: 10.7270/Q25X2810
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50014480
PNG
((S)-2-(4-(((4-oxo-3,4-dihydroquinazolin-6-yl)methy...)
Show SMILES OC(=O)CC[C@H](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)/t20-/m0/s1
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27n/an/an/an/an/an/an/an/a



ICI Pharmaceuticals Mereside

Curated by ChEMBL


Assay Description
Concentration required for in vitro inhibition of thymidylate synthase


J Med Chem 33: 3060-7 (1990)


BindingDB Entry DOI: 10.7270/Q2ZW1JWX
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (Human))
BDBM50056518
PNG
(6-{[(4-Benzenesulfinyl-3-chloro-phenyl)-prop-2-yny...)
Show SMILES Cc1nc2ccc(CN(CC#C)c3ccc(c(Cl)c3)S(=O)c3ccccc3)cc2c(=O)[nH]1
Show InChI InChI=1S/C25H20ClN3O2S/c1-3-13-29(16-18-9-11-23-21(14-18)25(30)28-17(2)27-23)19-10-12-24(22(26)15-19)32(31)20-7-5-4-6-8-20/h1,4-12,14-15H,13,16H2,2H3,(H,27,28,30)
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27n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Binding affinity against recombinant human thymidylate synthase


J Med Chem 40: 677-83 (1997)


Article DOI: 10.1021/jm960613f
BindingDB Entry DOI: 10.7270/Q25X2810
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (Human))
BDBM50056516
PNG
(6-({[4-(2-Chloro-benzenesulfonyl)-phenyl]-prop-2-y...)
Show SMILES Cc1nc2ccc(CN(CC#C)c3ccc(cc3)S(=O)(=O)c3ccccc3Cl)cc2c(=O)[nH]1
Show InChI InChI=1S/C25H20ClN3O3S/c1-3-14-29(16-18-8-13-23-21(15-18)25(30)28-17(2)27-23)19-9-11-20(12-10-19)33(31,32)24-7-5-4-6-22(24)26/h1,4-13,15H,14,16H2,2H3,(H,27,28,30)
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33n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Binding affinity against recombinant thymidylate synthase in E. coli


J Med Chem 40: 677-83 (1997)


Article DOI: 10.1021/jm960613f
BindingDB Entry DOI: 10.7270/Q25X2810
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (Human))
BDBM50056518
PNG
(6-{[(4-Benzenesulfinyl-3-chloro-phenyl)-prop-2-yny...)
Show SMILES Cc1nc2ccc(CN(CC#C)c3ccc(c(Cl)c3)S(=O)c3ccccc3)cc2c(=O)[nH]1
Show InChI InChI=1S/C25H20ClN3O2S/c1-3-13-29(16-18-9-11-23-21(14-18)25(30)28-17(2)27-23)19-10-12-24(22(26)15-19)32(31)20-7-5-4-6-8-20/h1,4-12,14-15H,13,16H2,2H3,(H,27,28,30)
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37n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Binding affinity against recombinant human thymidylate synthase


J Med Chem 40: 677-83 (1997)


Article DOI: 10.1021/jm960613f
BindingDB Entry DOI: 10.7270/Q25X2810
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (Human))
BDBM50012245
PNG
(6-{[(4-Benzenesulfonyl-3-trifluoromethyl-phenyl)-p...)
Show SMILES Cc1nc2ccc(CN(CC#C)c3ccc(c(c3)C(F)(F)F)S(=O)(=O)c3ccccc3)cc2c(=O)[nH]1
Show InChI InChI=1S/C26H20F3N3O3S/c1-3-13-32(16-18-9-11-23-21(14-18)25(33)31-17(2)30-23)19-10-12-24(22(15-19)26(27,28)29)36(34,35)20-7-5-4-6-8-20/h1,4-12,14-15H,13,16H2,2H3,(H,30,31,33)
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37n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Binding affinity against recombinant thymidylate synthase in E. coli


J Med Chem 40: 677-83 (1997)


Article DOI: 10.1021/jm960613f
BindingDB Entry DOI: 10.7270/Q25X2810
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (Human))
BDBM50056521
PNG
(6-{[(4-Benzenesulfonyl-3-fluoro-phenyl)-prop-2-yny...)
Show SMILES Cc1nc2ccc(CN(CC#C)c3ccc(c(F)c3)S(=O)(=O)c3ccccc3)cc2c(=O)[nH]1
Show InChI InChI=1S/C25H20FN3O3S/c1-3-13-29(16-18-9-11-23-21(14-18)25(30)28-17(2)27-23)19-10-12-24(22(26)15-19)33(31,32)20-7-5-4-6-8-20/h1,4-12,14-15H,13,16H2,2H3,(H,27,28,30)
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43n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Binding affinity against recombinant thymidylate synthase in E. coli


J Med Chem 40: 677-83 (1997)


Article DOI: 10.1021/jm960613f
BindingDB Entry DOI: 10.7270/Q25X2810
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (Human))
BDBM50056519
PNG
(6-{[(4-Benzenesulfonyl-3-chloro-phenyl)-prop-2-yny...)
Show SMILES Cc1nc2ccc(CN(CC#C)c3ccc(c(Cl)c3)S(=O)(=O)c3ccccc3)cc2c(=O)[nH]1
Show InChI InChI=1S/C25H20ClN3O3S/c1-3-13-29(16-18-9-11-23-21(14-18)25(30)28-17(2)27-23)19-10-12-24(22(26)15-19)33(31,32)20-7-5-4-6-8-20/h1,4-12,14-15H,13,16H2,2H3,(H,27,28,30)
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43n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Binding affinity against recombinant thymidylate synthase in E. coli


J Med Chem 40: 677-83 (1997)


Article DOI: 10.1021/jm960613f
BindingDB Entry DOI: 10.7270/Q25X2810
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (Human))
BDBM50056519
PNG
(6-{[(4-Benzenesulfonyl-3-chloro-phenyl)-prop-2-yny...)
Show SMILES Cc1nc2ccc(CN(CC#C)c3ccc(c(Cl)c3)S(=O)(=O)c3ccccc3)cc2c(=O)[nH]1
Show InChI InChI=1S/C25H20ClN3O3S/c1-3-13-29(16-18-9-11-23-21(14-18)25(30)28-17(2)27-23)19-10-12-24(22(26)15-19)33(31,32)20-7-5-4-6-8-20/h1,4-12,14-15H,13,16H2,2H3,(H,27,28,30)
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43n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Binding affinity against recombinant thymidylate synthase in E. coli


J Med Chem 40: 677-83 (1997)


Article DOI: 10.1021/jm960613f
BindingDB Entry DOI: 10.7270/Q25X2810
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (Human))
BDBM50056521
PNG
(6-{[(4-Benzenesulfonyl-3-fluoro-phenyl)-prop-2-yny...)
Show SMILES Cc1nc2ccc(CN(CC#C)c3ccc(c(F)c3)S(=O)(=O)c3ccccc3)cc2c(=O)[nH]1
Show InChI InChI=1S/C25H20FN3O3S/c1-3-13-29(16-18-9-11-23-21(14-18)25(30)28-17(2)27-23)19-10-12-24(22(26)15-19)33(31,32)20-7-5-4-6-8-20/h1,4-12,14-15H,13,16H2,2H3,(H,27,28,30)
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43n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Binding affinity against recombinant thymidylate synthase in E. coli


J Med Chem 40: 677-83 (1997)


Article DOI: 10.1021/jm960613f
BindingDB Entry DOI: 10.7270/Q25X2810
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (Human))
BDBM50056523
PNG
(2-Methyl-6-({prop-2-ynyl-[4-(toluene-2-sulfinyl)-p...)
Show SMILES Cc1nc2ccc(CN(CC#C)c3ccc(cc3)S(=O)c3ccccc3C)cc2c(=O)[nH]1
Show InChI InChI=1S/C26H23N3O2S/c1-4-15-29(17-20-9-14-24-23(16-20)26(30)28-19(3)27-24)21-10-12-22(13-11-21)32(31)25-8-6-5-7-18(25)2/h1,5-14,16H,15,17H2,2-3H3,(H,27,28,30)
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45n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Binding affinity against recombinant human thymidylate synthase


J Med Chem 40: 677-83 (1997)


Article DOI: 10.1021/jm960613f
BindingDB Entry DOI: 10.7270/Q25X2810
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (Human))
BDBM50056515
PNG
(6-({[4-(2-Chloro-benzenesulfinyl)-phenyl]-prop-2-y...)
Show SMILES Cc1nc2ccc(CN(CC#C)c3ccc(cc3)S(=O)c3ccccc3Cl)cc2c(=O)[nH]1
Show InChI InChI=1S/C25H20ClN3O2S/c1-3-14-29(16-18-8-13-23-21(15-18)25(30)28-17(2)27-23)19-9-11-20(12-10-19)32(31)24-7-5-4-6-22(24)26/h1,4-13,15H,14,16H2,2H3,(H,27,28,30)
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46n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Binding affinity against recombinant human thymidylate synthase


J Med Chem 40: 677-83 (1997)


Article DOI: 10.1021/jm960613f
BindingDB Entry DOI: 10.7270/Q25X2810
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (Human))
BDBM50056514
PNG
(6-{[(4-Benzenesulfinyl-3-fluoro-phenyl)-prop-2-yny...)
Show SMILES Cc1nc2ccc(CN(CC#C)c3ccc(c(F)c3)S(=O)c3ccccc3)cc2c(=O)[nH]1
Show InChI InChI=1S/C25H20FN3O2S/c1-3-13-29(16-18-9-11-23-21(14-18)25(30)28-17(2)27-23)19-10-12-24(22(26)15-19)32(31)20-7-5-4-6-8-20/h1,4-12,14-15H,13,16H2,2H3,(H,27,28,30)
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50n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Binding affinity against recombinant human thymidylate synthase


J Med Chem 40: 677-83 (1997)


Article DOI: 10.1021/jm960613f
BindingDB Entry DOI: 10.7270/Q25X2810
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (Human))
BDBM50012245
PNG
(6-{[(4-Benzenesulfonyl-3-trifluoromethyl-phenyl)-p...)
Show SMILES Cc1nc2ccc(CN(CC#C)c3ccc(c(c3)C(F)(F)F)S(=O)(=O)c3ccccc3)cc2c(=O)[nH]1
Show InChI InChI=1S/C26H20F3N3O3S/c1-3-13-32(16-18-9-11-23-21(14-18)25(33)31-17(2)30-23)19-10-12-24(22(15-19)26(27,28)29)36(34,35)20-7-5-4-6-8-20/h1,4-12,14-15H,13,16H2,2H3,(H,30,31,33)
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50n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Binding affinity against recombinant human thymidylate synthase


J Med Chem 40: 677-83 (1997)


Article DOI: 10.1021/jm960613f
BindingDB Entry DOI: 10.7270/Q25X2810
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (Human))
BDBM50056518
PNG
(6-{[(4-Benzenesulfinyl-3-chloro-phenyl)-prop-2-yny...)
Show SMILES Cc1nc2ccc(CN(CC#C)c3ccc(c(Cl)c3)S(=O)c3ccccc3)cc2c(=O)[nH]1
Show InChI InChI=1S/C25H20ClN3O2S/c1-3-13-29(16-18-9-11-23-21(14-18)25(30)28-17(2)27-23)19-10-12-24(22(26)15-19)32(31)20-7-5-4-6-8-20/h1,4-12,14-15H,13,16H2,2H3,(H,27,28,30)
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54n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Binding affinity against recombinant thymidylate synthase in E. coli


J Med Chem 40: 677-83 (1997)


Article DOI: 10.1021/jm960613f
BindingDB Entry DOI: 10.7270/Q25X2810
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (Human))
BDBM50056520
PNG
(2-Methyl-6-({prop-2-ynyl-[4-(toluene-2-sulfonyl)-p...)
Show SMILES Cc1nc2ccc(CN(CC#C)c3ccc(cc3)S(=O)(=O)c3ccccc3C)cc2c(=O)[nH]1
Show InChI InChI=1S/C26H23N3O3S/c1-4-15-29(17-20-9-14-24-23(16-20)26(30)28-19(3)27-24)21-10-12-22(13-11-21)33(31,32)25-8-6-5-7-18(25)2/h1,5-14,16H,15,17H2,2-3H3,(H,27,28,30)
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58n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Binding affinity against recombinant human thymidylate synthase


J Med Chem 40: 677-83 (1997)


Article DOI: 10.1021/jm960613f
BindingDB Entry DOI: 10.7270/Q25X2810
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
Thymidylate synthase


(Homo sapiens (Human))
BDBM50049941
PNG
(6-{[(4-Benzenesulfinyl-phenyl)-prop-2-ynyl-amino]-...)
Show SMILES Cc1nc2ccc(CN(CC#C)c3ccc(cc3)S(=O)c3ccccc3)cc2c(=O)[nH]1
Show InChI InChI=1S/C25H21N3O2S/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)31(30)21-7-5-4-6-8-21/h1,4-14,16H,15,17H2,2H3,(H,26,27,29)
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61n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Binding affinity against recombinant human thymidylate synthase


J Med Chem 40: 677-83 (1997)


Article DOI: 10.1021/jm960613f
BindingDB Entry DOI: 10.7270/Q25X2810
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (Human))
BDBM50056516
PNG
(6-({[4-(2-Chloro-benzenesulfonyl)-phenyl]-prop-2-y...)
Show SMILES Cc1nc2ccc(CN(CC#C)c3ccc(cc3)S(=O)(=O)c3ccccc3Cl)cc2c(=O)[nH]1
Show InChI InChI=1S/C25H20ClN3O3S/c1-3-14-29(16-18-8-13-23-21(15-18)25(30)28-17(2)27-23)19-9-11-20(12-10-19)33(31,32)24-7-5-4-6-22(24)26/h1,4-13,15H,14,16H2,2H3,(H,27,28,30)
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69n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Binding affinity against recombinant thymidylate synthase in E. coli


J Med Chem 40: 677-83 (1997)


Article DOI: 10.1021/jm960613f
BindingDB Entry DOI: 10.7270/Q25X2810
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (Human))
BDBM50056515
PNG
(6-({[4-(2-Chloro-benzenesulfinyl)-phenyl]-prop-2-y...)
Show SMILES Cc1nc2ccc(CN(CC#C)c3ccc(cc3)S(=O)c3ccccc3Cl)cc2c(=O)[nH]1
Show InChI InChI=1S/C25H20ClN3O2S/c1-3-14-29(16-18-8-13-23-21(15-18)25(30)28-17(2)27-23)19-9-11-20(12-10-19)32(31)24-7-5-4-6-22(24)26/h1,4-13,15H,14,16H2,2H3,(H,27,28,30)
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73n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Binding affinity against recombinant human thymidylate synthase


J Med Chem 40: 677-83 (1997)


Article DOI: 10.1021/jm960613f
BindingDB Entry DOI: 10.7270/Q25X2810
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))
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 |r|
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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75n/an/an/an/an/an/an/an/a



ICI Pharmaceuticals Mereside

Curated by ChEMBL


Assay Description
Inhibitory activity against Dihydrofolate reductase in rat liver


J Med Chem 33: 3060-7 (1990)


BindingDB Entry DOI: 10.7270/Q2ZW1JWX
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (Human))
BDBM50056523
PNG
(2-Methyl-6-({prop-2-ynyl-[4-(toluene-2-sulfinyl)-p...)
Show SMILES Cc1nc2ccc(CN(CC#C)c3ccc(cc3)S(=O)c3ccccc3C)cc2c(=O)[nH]1
Show InChI InChI=1S/C26H23N3O2S/c1-4-15-29(17-20-9-14-24-23(16-20)26(30)28-19(3)27-24)21-10-12-22(13-11-21)32(31)25-8-6-5-7-18(25)2/h1,5-14,16H,15,17H2,2-3H3,(H,27,28,30)
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77n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Binding affinity against recombinant human thymidylate synthase


J Med Chem 40: 677-83 (1997)


Article DOI: 10.1021/jm960613f
BindingDB Entry DOI: 10.7270/Q25X2810
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (Human))
BDBM50056522
PNG
(6-{[(4-Benzenesulfinyl-3-trifluoromethyl-phenyl)-p...)
Show SMILES Cc1nc2ccc(CN(CC#C)c3ccc(c(c3)C(F)(F)F)S(=O)c3ccccc3)cc2c(=O)[nH]1
Show InChI InChI=1S/C26H20F3N3O2S/c1-3-13-32(16-18-9-11-23-21(14-18)25(33)31-17(2)30-23)19-10-12-24(22(15-19)26(27,28)29)35(34)20-7-5-4-6-8-20/h1,4-12,14-15H,13,16H2,2H3,(H,30,31,33)
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110n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Binding affinity against recombinant thymidylate synthase in E. coli


J Med Chem 40: 677-83 (1997)


Article DOI: 10.1021/jm960613f
BindingDB Entry DOI: 10.7270/Q25X2810
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (Human))
BDBM50056522
PNG
(6-{[(4-Benzenesulfinyl-3-trifluoromethyl-phenyl)-p...)
Show SMILES Cc1nc2ccc(CN(CC#C)c3ccc(c(c3)C(F)(F)F)S(=O)c3ccccc3)cc2c(=O)[nH]1
Show InChI InChI=1S/C26H20F3N3O2S/c1-3-13-32(16-18-9-11-23-21(14-18)25(33)31-17(2)30-23)19-10-12-24(22(15-19)26(27,28)29)35(34)20-7-5-4-6-8-20/h1,4-12,14-15H,13,16H2,2H3,(H,30,31,33)
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150n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Binding affinity against recombinant human thymidylate synthase


J Med Chem 40: 677-83 (1997)


Article DOI: 10.1021/jm960613f
BindingDB Entry DOI: 10.7270/Q25X2810
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (Human))
BDBM50056522
PNG
(6-{[(4-Benzenesulfinyl-3-trifluoromethyl-phenyl)-p...)
Show SMILES Cc1nc2ccc(CN(CC#C)c3ccc(c(c3)C(F)(F)F)S(=O)c3ccccc3)cc2c(=O)[nH]1
Show InChI InChI=1S/C26H20F3N3O2S/c1-3-13-32(16-18-9-11-23-21(14-18)25(33)31-17(2)30-23)19-10-12-24(22(15-19)26(27,28)29)35(34)20-7-5-4-6-8-20/h1,4-12,14-15H,13,16H2,2H3,(H,30,31,33)
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150n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Binding affinity against recombinant human thymidylate synthase


J Med Chem 40: 677-83 (1997)


Article DOI: 10.1021/jm960613f
BindingDB Entry DOI: 10.7270/Q25X2810
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (Human))
BDBM50056520
PNG
(2-Methyl-6-({prop-2-ynyl-[4-(toluene-2-sulfonyl)-p...)
Show SMILES Cc1nc2ccc(CN(CC#C)c3ccc(cc3)S(=O)(=O)c3ccccc3C)cc2c(=O)[nH]1
Show InChI InChI=1S/C26H23N3O3S/c1-4-15-29(17-20-9-14-24-23(16-20)26(30)28-19(3)27-24)21-10-12-22(13-11-21)33(31,32)25-8-6-5-7-18(25)2/h1,5-14,16H,15,17H2,2-3H3,(H,27,28,30)
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160n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Binding affinity against recombinant thymidylate synthase in E. coli


J Med Chem 40: 677-83 (1997)


Article DOI: 10.1021/jm960613f
BindingDB Entry DOI: 10.7270/Q25X2810
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (Human))
BDBM50049941
PNG
(6-{[(4-Benzenesulfinyl-phenyl)-prop-2-ynyl-amino]-...)
Show SMILES Cc1nc2ccc(CN(CC#C)c3ccc(cc3)S(=O)c3ccccc3)cc2c(=O)[nH]1
Show InChI InChI=1S/C25H21N3O2S/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)31(30)21-7-5-4-6-8-21/h1,4-14,16H,15,17H2,2H3,(H,26,27,29)
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160n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Binding affinity against recombinant thymidylate synthase in E. coli


J Med Chem 40: 677-83 (1997)


Article DOI: 10.1021/jm960613f
BindingDB Entry DOI: 10.7270/Q25X2810
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (Human))
BDBM50056517
PNG
(2-Methyl-6-({prop-2-ynyl-[4-(toluene-2-sulfonyl)-3...)
Show SMILES Cc1nc2ccc(CN(CC#C)c3ccc(c(c3)C(F)(F)F)S(=O)(=O)c3ccccc3C)cc2c(=O)[nH]1
Show InChI InChI=1S/C27H22F3N3O3S/c1-4-13-33(16-19-9-11-23-21(14-19)26(34)32-18(3)31-23)20-10-12-25(22(15-20)27(28,29)30)37(35,36)24-8-6-5-7-17(24)2/h1,5-12,14-15H,13,16H2,2-3H3,(H,31,32,34)
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160n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Binding affinity against recombinant thymidylate synthase in E. coli


J Med Chem 40: 677-83 (1997)


Article DOI: 10.1021/jm960613f
BindingDB Entry DOI: 10.7270/Q25X2810
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (Human))
BDBM50056520
PNG
(2-Methyl-6-({prop-2-ynyl-[4-(toluene-2-sulfonyl)-p...)
Show SMILES Cc1nc2ccc(CN(CC#C)c3ccc(cc3)S(=O)(=O)c3ccccc3C)cc2c(=O)[nH]1
Show InChI InChI=1S/C26H23N3O3S/c1-4-15-29(17-20-9-14-24-23(16-20)26(30)28-19(3)27-24)21-10-12-22(13-11-21)33(31,32)25-8-6-5-7-18(25)2/h1,5-14,16H,15,17H2,2-3H3,(H,27,28,30)
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160n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Binding affinity against recombinant thymidylate synthase in E. coli


J Med Chem 40: 677-83 (1997)


Article DOI: 10.1021/jm960613f
BindingDB Entry DOI: 10.7270/Q25X2810
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (Human))
BDBM50056524
PNG
(2-Methyl-6-({prop-2-ynyl-[4-(toluene-2-sulfinyl)-3...)
Show SMILES Cc1nc2ccc(CN(CC#C)c3ccc(c(c3)C(F)(F)F)S(=O)c3ccccc3C)cc2c(=O)[nH]1
Show InChI InChI=1S/C27H22F3N3O2S/c1-4-13-33(16-19-9-11-23-21(14-19)26(34)32-18(3)31-23)20-10-12-25(22(15-20)27(28,29)30)36(35)24-8-6-5-7-17(24)2/h1,5-12,14-15H,13,16H2,2-3H3,(H,31,32,34)
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260n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Binding affinity against recombinant human thymidylate synthase


J Med Chem 40: 677-83 (1997)


Article DOI: 10.1021/jm960613f
BindingDB Entry DOI: 10.7270/Q25X2810
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (Human))
BDBM50056514
PNG
(6-{[(4-Benzenesulfinyl-3-fluoro-phenyl)-prop-2-yny...)
Show SMILES Cc1nc2ccc(CN(CC#C)c3ccc(c(F)c3)S(=O)c3ccccc3)cc2c(=O)[nH]1
Show InChI InChI=1S/C25H20FN3O2S/c1-3-13-29(16-18-9-11-23-21(14-18)25(30)28-17(2)27-23)19-10-12-24(22(26)15-19)32(31)20-7-5-4-6-8-20/h1,4-12,14-15H,13,16H2,2H3,(H,27,28,30)
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290n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Binding affinity against recombinant thymidylate synthase in E. coli


J Med Chem 40: 677-83 (1997)


Article DOI: 10.1021/jm960613f
BindingDB Entry DOI: 10.7270/Q25X2810
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (Human))
BDBM50056514
PNG
(6-{[(4-Benzenesulfinyl-3-fluoro-phenyl)-prop-2-yny...)
Show SMILES Cc1nc2ccc(CN(CC#C)c3ccc(c(F)c3)S(=O)c3ccccc3)cc2c(=O)[nH]1
Show InChI InChI=1S/C25H20FN3O2S/c1-3-13-29(16-18-9-11-23-21(14-18)25(30)28-17(2)27-23)19-10-12-24(22(26)15-19)32(31)20-7-5-4-6-8-20/h1,4-12,14-15H,13,16H2,2H3,(H,27,28,30)
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290n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Binding affinity against recombinant thymidylate synthase in E. coli


J Med Chem 40: 677-83 (1997)


Article DOI: 10.1021/jm960613f
BindingDB Entry DOI: 10.7270/Q25X2810
More data for this
Ligand-Target Pair
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