Found 89 hits with Last Name = 'bartlett' and Initial = 'ca' 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
(Escherichia coli) | BDBM50008294
(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) | PDB
Reactome pathway
KEGG
UniProtKB/TrEMBL
DrugBank
GoogleScholar
AffyNet 
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| PubMed
| 3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Agouron Pharmaceuticals, Inc.
Curated by ChEMBL
| Assay Description
Inhibition of Thymidylate synthase of E. coli (Ki) |
J Med Chem 34: 1925-34 (1991)
BindingDB Entry DOI: 10.7270/Q25Q4V1Q |
More data for this
Ligand-Target Pair | |
Thymidylate synthase
(Homo sapiens (Human)) | BDBM50035018
(5,N*6*-Dimethyl-N*6*-(2-methyl-pyridin-4-ylmethyl)...)Show SMILES CN(Cc1ccnc(C)c1)c1ccc2N=C(N)c3ccc(C)c1c23 |t:15| Show InChI InChI=1S/C20H20N4/c1-12-4-5-15-19-16(23-20(15)21)6-7-17(18(12)19)24(3)11-14-8-9-22-13(2)10-14/h4-10H,11H2,1-3H3,(H2,21,23) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| PubMed
| 4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Agouron Pharmaceuticals, Inc.
Curated by ChEMBL
| Assay Description
Inhibitory effect against recombinant human thymidylate synthase |
J Med Chem 38: 1892-903 (1995)
BindingDB Entry DOI: 10.7270/Q2X929B2 |
More data for this
Ligand-Target Pair | |
Thymidylate synthase
(Escherichia coli) | BDBM50012244
(2-{4-[(2-Methyl-4-oxo-3,4-dihydro-quinazolin-6-ylm...)Show SMILES Cc1nc2ccc(CN(CC#C)c3ccc(cc3)C(=O)NC(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) | PDB
Reactome pathway
KEGG
UniProtKB/TrEMBL
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 4.80 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Agouron Pharmaceuticals, Inc.
Curated by ChEMBL
| Assay Description
Inhibition of Thymidylate synthase of E. coli (Ki) |
J Med Chem 34: 1925-34 (1991)
BindingDB Entry DOI: 10.7270/Q25Q4V1Q |
More data for this
Ligand-Target Pair | |
Thymidylate synthase
(Homo sapiens (Human)) | BDBM50012244
(2-{4-[(2-Methyl-4-oxo-3,4-dihydro-quinazolin-6-ylm...)Show SMILES Cc1nc2ccc(CN(CC#C)c3ccc(cc3)C(=O)NC(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) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 8.5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Agouron Pharmaceuticals, Inc.
Curated by ChEMBL
| Assay Description
Inhibition of human Thymidylate synthase (Ki) |
J Med Chem 34: 1925-34 (1991)
BindingDB Entry DOI: 10.7270/Q25Q4V1Q |
More data for this
Ligand-Target Pair | 
3D Structure (docked) |
Thymidylate synthase
(Homo sapiens (Human)) | BDBM50035012
(5,N*6*-Dimethyl-N*6*-pyridazin-4-ylmethyl-benzo[cd...)Show SMILES CN(Cc1ccnnc1)c1ccc2N=C(N)c3ccc(C)c1c23 |t:14| Show InChI InChI=1S/C18H17N5/c1-11-3-4-13-17-14(22-18(13)19)5-6-15(16(11)17)23(2)10-12-7-8-20-21-9-12/h3-9H,10H2,1-2H3,(H2,19,22) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 10 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Agouron Pharmaceuticals, Inc.
Curated by ChEMBL
| Assay Description
Inhibitory effect against recombinant human thymidylate synthase |
J Med Chem 38: 1892-903 (1995)
BindingDB Entry DOI: 10.7270/Q2X929B2 |
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)) | BDBM50008294
(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) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| 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
Inhibition of human Thymidylate synthase (Ki) |
J Med Chem 34: 1925-34 (1991)
BindingDB Entry DOI: 10.7270/Q25Q4V1Q |
More data for this
Ligand-Target Pair |
3D Structure (docked) |
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
| PubMed
| 13 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Agouron Pharmaceuticals, Inc.
Curated by ChEMBL
| Assay Description
Inhibition of human Thymidylate synthase (Ki) |
J Med Chem 34: 1925-34 (1991)
BindingDB Entry DOI: 10.7270/Q25Q4V1Q |
More data for this
Ligand-Target Pair | |
Thymidylate synthase
(Homo sapiens (Human)) | BDBM50035006
(CHEMBL434980 | N*6*-Methyl-N*6*-(2-methyl-pyridin-...)Show SMILES CN(Cc1ccnc(C)c1)c1ccc2N=C(N)c3cccc1c23 |t:15| Show InChI InChI=1S/C19H18N4/c1-12-10-13(8-9-21-12)11-23(2)17-7-6-16-18-14(17)4-3-5-15(18)19(20)22-16/h3-10H,11H2,1-2H3,(H2,20,22) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| PubMed
| 14 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Agouron Pharmaceuticals, Inc.
Curated by ChEMBL
| Assay Description
Inhibitory effect against recombinant human thymidylate synthase |
J Med Chem 38: 1892-903 (1995)
BindingDB Entry DOI: 10.7270/Q2X929B2 |
More data for this
Ligand-Target Pair | |
Thymidylate synthase
(Homo sapiens (Human)) | BDBM50035013
(5,N*2*,N*6*-Trimethyl-N*6*-pyridin-4-ylmethyl-benz...)Show SMILES CNC1=Nc2ccc(N(C)Cc3ccncc3)c3c(C)ccc1c23 |t:2| Show InChI InChI=1S/C20H20N4/c1-13-4-5-15-19-16(23-20(15)21-2)6-7-17(18(13)19)24(3)12-14-8-10-22-11-9-14/h4-11H,12H2,1-3H3,(H,21,23) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 14 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Agouron Pharmaceuticals, Inc.
Curated by ChEMBL
| Assay Description
Inhibitory effect against recombinant human thymidylate synthase |
J Med Chem 38: 1892-903 (1995)
BindingDB Entry DOI: 10.7270/Q2X929B2 |
More data for this
Ligand-Target Pair | |
Thymidylate synthase
(Homo sapiens (Human)) | BDBM50035009
((4-{[(2-Amino-benzo[cd]indol-6-yl)-methyl-amino]-m...)Show SMILES CN(Cc1ccnc(CO)c1)c1ccc2N=C(N)c3cccc1c23 |t:16| Show InChI InChI=1S/C19H18N4O/c1-23(10-12-7-8-21-13(9-12)11-24)17-6-5-16-18-14(17)3-2-4-15(18)19(20)22-16/h2-9,24H,10-11H2,1H3,(H2,20,22) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 18 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Agouron Pharmaceuticals, Inc.
Curated by ChEMBL
| Assay Description
Inhibitory effect against recombinant human thymidylate synthase |
J Med Chem 38: 1892-903 (1995)
BindingDB Entry DOI: 10.7270/Q2X929B2 |
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)) | BDBM50035005
(CHEMBL56611 | N*6*-(2-Ethyl-pyridin-4-ylmethyl)-N*...)Show SMILES CCc1cc(CN(C)c2ccc3N=C(N)c4cccc2c34)ccn1 |t:12| Show InChI InChI=1S/C20H20N4/c1-3-14-11-13(9-10-22-14)12-24(2)18-8-7-17-19-15(18)5-4-6-16(19)20(21)23-17/h4-11H,3,12H2,1-2H3,(H2,21,23) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| 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
Inhibitory effect against recombinant human thymidylate synthase |
J Med Chem 38: 1892-903 (1995)
BindingDB Entry DOI: 10.7270/Q2X929B2 |
More data for this
Ligand-Target Pair | |
Thymidylate synthase
(Escherichia coli) | 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
Reactome pathway
KEGG
UniProtKB/TrEMBL
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| 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
Inhibition of Thymidylate synthase of E. coli (Ki) |
J Med Chem 34: 1925-34 (1991)
BindingDB Entry DOI: 10.7270/Q25Q4V1Q |
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)) | BDBM50035007
(5,N*2*,N*6*-Trimethyl-N*6*-pyridazin-4-ylmethyl-be...)Show SMILES CNC1=Nc2ccc(N(C)Cc3ccnnc3)c3c(C)ccc1c23 |t:2| Show InChI InChI=1S/C19H19N5/c1-12-4-5-14-18-15(23-19(14)20-2)6-7-16(17(12)18)24(3)11-13-8-9-21-22-10-13/h4-10H,11H2,1-3H3,(H,20,23) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 30 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Agouron Pharmaceuticals, Inc.
Curated by ChEMBL
| Assay Description
Inhibitory effect against recombinant human thymidylate synthase |
J Med Chem 38: 1892-903 (1995)
BindingDB Entry DOI: 10.7270/Q2X929B2 |
More data for this
Ligand-Target Pair | |
Thymidylate synthase
(Homo sapiens (Human)) | BDBM50005330
(5-(4-Benzenesulfonyl-benzyl)-5,6,7,8-tetrahydro-1H...)Show SMILES Nc1nc2cc3CCCN(Cc4ccc(cc4)S(=O)(=O)c4ccccc4)c3cc2[nH]1 Show InChI InChI=1S/C23H22N4O2S/c24-23-25-20-13-17-5-4-12-27(22(17)14-21(20)26-23)15-16-8-10-19(11-9-16)30(28,29)18-6-2-1-3-7-18/h1-3,6-11,13-14H,4-5,12,15H2,(H3,24,25,26) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 31 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Agouron Pharmaceuticals, Inc.
Curated by ChEMBL
| Assay Description
Inhibition of human Thymidylate synthase (Ki) |
J Med Chem 34: 1925-34 (1991)
BindingDB Entry DOI: 10.7270/Q25Q4V1Q |
More data for this
Ligand-Target Pair | |
Thymidylate synthase
(Homo sapiens (Human)) | BDBM50005203
((4-Benzenesulfonyl-benzyl)-(2-imino-1-methyl-1,2-d...)Show SMILES CN(Cc1ccc(cc1)S(=O)(=O)c1ccccc1)c1ccc2N=C(N)c3cccc1c23 |t:24| Show InChI InChI=1S/C25H21N3O2S/c1-28(23-15-14-22-24-20(23)8-5-9-21(24)25(26)27-22)16-17-10-12-19(13-11-17)31(29,30)18-6-3-2-4-7-18/h2-15H,16H2,1H3,(H2,26,27) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| PubMed
| 31 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Agouron Pharmaceuticals, Inc.
Curated by ChEMBL
| Assay Description
Inhibition of human Thymidylate synthase (Ki) |
J Med Chem 34: 1925-34 (1991)
BindingDB Entry DOI: 10.7270/Q25Q4V1Q |
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)) | 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)) | 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
(Escherichia coli) | 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
Reactome pathway
KEGG
UniProtKB/TrEMBL
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| 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
Inhibition of Thymidylate synthase of E. coli (Ki) |
J Med Chem 34: 1925-34 (1991)
BindingDB Entry DOI: 10.7270/Q25Q4V1Q |
More data for this
Ligand-Target Pair | |
Thymidylate synthase
(Escherichia coli) | BDBM50005330
(5-(4-Benzenesulfonyl-benzyl)-5,6,7,8-tetrahydro-1H...)Show SMILES Nc1nc2cc3CCCN(Cc4ccc(cc4)S(=O)(=O)c4ccccc4)c3cc2[nH]1 Show InChI InChI=1S/C23H22N4O2S/c24-23-25-20-13-17-5-4-12-27(22(17)14-21(20)26-23)15-16-8-10-19(11-9-16)30(28,29)18-6-2-1-3-7-18/h1-3,6-11,13-14H,4-5,12,15H2,(H3,24,25,26) | PDB
Reactome pathway
KEGG
UniProtKB/TrEMBL
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| 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
Inhibition of Thymidylate synthase of E. coli (Ki) |
J Med Chem 34: 1925-34 (1991)
BindingDB Entry DOI: 10.7270/Q25Q4V1Q |
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)) | BDBM50035011
(CHEMBL301218 | N*6*-Methyl-N*6*-(2-trifluoromethyl...)Show SMILES CN(Cc1ccnc(c1)C(F)(F)F)c1ccc2N=C(N)c3cccc1c23 |t:18| Show InChI InChI=1S/C19H15F3N4/c1-26(10-11-7-8-24-16(9-11)19(20,21)22)15-6-5-14-17-12(15)3-2-4-13(17)18(23)25-14/h2-9H,10H2,1H3,(H2,23,25) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| 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
Inhibitory effect against recombinant human thymidylate synthase |
J Med Chem 38: 1892-903 (1995)
BindingDB Entry DOI: 10.7270/Q2X929B2 |
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)) | 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
| 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
Inhibition of human Thymidylate synthase (Ki) |
J Med Chem 34: 1925-34 (1991)
BindingDB Entry DOI: 10.7270/Q25Q4V1Q |
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)) | BDBM50035014
(CHEMBL56637 | N*6*-Methyl-N*6*-(2-phenylsulfanyl-p...)Show SMILES CN(Cc1ccnc(Sc2ccccc2)c1)c1ccc2N=C(N)c3cccc1c23 |t:22| Show InChI InChI=1S/C24H20N4S/c1-28(15-16-12-13-26-22(14-16)29-17-6-3-2-4-7-17)21-11-10-20-23-18(21)8-5-9-19(23)24(25)27-20/h2-14H,15H2,1H3,(H2,25,27) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| PubMed
| 52 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Agouron Pharmaceuticals, Inc.
Curated by ChEMBL
| Assay Description
Inhibitory effect against recombinant human thymidylate synthase |
J Med Chem 38: 1892-903 (1995)
BindingDB Entry DOI: 10.7270/Q2X929B2 |
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)) | BDBM50005323
(5-[4-(Piperazine-1-sulfonyl)-benzyl]-5,6,7,8-tetra...)Show SMILES Nc1nc2cc3CCCN(Cc4ccc(cc4)S(=O)(=O)N4CCNCC4)c3cc2[nH]1 Show InChI InChI=1S/C21H26N6O2S/c22-21-24-18-12-16-2-1-9-26(20(16)13-19(18)25-21)14-15-3-5-17(6-4-15)30(28,29)27-10-7-23-8-11-27/h3-6,12-13,23H,1-2,7-11,14H2,(H3,22,24,25) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 64 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Agouron Pharmaceuticals, Inc.
Curated by ChEMBL
| Assay Description
Inhibition of human Thymidylate synthase (Ki) |
J Med Chem 34: 1925-34 (1991)
BindingDB Entry DOI: 10.7270/Q25Q4V1Q |
More data for this
Ligand-Target Pair | |
Thymidylate synthase
(Homo sapiens (Human)) | BDBM50012240
(6-({[4-(Indole-1-sulfonyl)-phenyl]-prop-2-ynyl-ami...)Show SMILES Cc1nc2ccc(CN(CC#C)c3ccc(cc3)S(=O)(=O)n3ccc4ccccc34)cc2c(=O)[nH]1 Show InChI InChI=1S/C27H22N4O3S/c1-3-15-30(18-20-8-13-25-24(17-20)27(32)29-19(2)28-25)22-9-11-23(12-10-22)35(33,34)31-16-14-21-6-4-5-7-26(21)31/h1,4-14,16-17H,15,18H2,2H3,(H,28,29,32) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| PubMed
| 69 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Agouron Pharmaceuticals, Inc.
Curated by ChEMBL
| Assay Description
Inhibition of human Thymidylate synthase (Ki) |
J Med Chem 34: 1925-34 (1991)
BindingDB Entry DOI: 10.7270/Q25Q4V1Q |
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 | |
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