Found 41 hits Enz. Inhib. hit(s) with all data for entry = 50006990 Target/Host (Institution) | Ligand | Target/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 | pH | Temp °C |
Thymidylate synthase
(Homo sapiens (Human)) | BDBM50011244
(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) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| 12 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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
(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) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| 12 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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)) | BDBM50056521
(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) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| 20 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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
(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) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| 21 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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
(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) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| 24 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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
(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) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| 25 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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
(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) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| 26 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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
(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) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| 27 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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
(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) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| 27 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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
(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) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| 33 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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
(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) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| 33 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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)) | BDBM50056516
(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) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| 33 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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
(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) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| 33 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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)) | BDBM50012245
(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) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Patents
Similars
| Article PubMed
| 37 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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
(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) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| 43 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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
(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) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| 43 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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
(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) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| 45 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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)) | BDBM50056523
(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) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| 45 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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
(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) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| 46 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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
(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) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| 46 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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
(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) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Patents
Similars
| Article PubMed
| 50 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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
(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) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| 50 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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
(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) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| 54 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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
(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) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| 56 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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
(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) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| 56 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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
(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) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| 61 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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
(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) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| 70 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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
(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) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| 70 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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
(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) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| 88 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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
(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) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| 88 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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
(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) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| 110 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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
(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) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| 150 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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)) | BDBM50049941
(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) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| 160 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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
(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) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| 160 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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
(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) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| 160 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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
(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) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| 160 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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
(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) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| 190 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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
(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) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| 250 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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
(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) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| 260 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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)) | BDBM50056524
(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) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| 260 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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)) | BDBM50056524
(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) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| 290 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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 | |