Found 8 hits Enz. Inhib. hit(s) with all data for entry = 50029881 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
(Mus musculus) | BDBM50288983
((S)-2-((S)-4-Carboxy-4-{4-[(2,7-dimethyl-4-oxo-3,4...)Show SMILES Cc1nc2cc(C)c(CN(CC#C)c3ccc(C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O)c(F)c3)cc2c(=O)[nH]1 Show InChI InChI=1S/C31H32FN5O9/c1-4-11-37(15-18-13-21-25(12-16(18)2)33-17(3)34-29(21)42)19-5-6-20(22(32)14-19)28(41)36-24(31(45)46)7-9-26(38)35-23(30(43)44)8-10-27(39)40/h1,5-6,12-14,23-24H,7-11,15H2,2-3H3,(H,35,38)(H,36,41)(H,39,40)(H,43,44)(H,45,46)(H,33,34,42)/t23-,24-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet 
| CHEMBL
KEGG
PC cid
PC sid
UniChem
Similars
| Article
| n/a | n/a | 0.400 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Compound was evaluated for the inhibition of Thymidylate synthase in experiment 1 |
Bioorg Med Chem Lett 6: 631-636 (1996)
Article DOI: 10.1016/0960-894X(96)00078-9
BindingDB Entry DOI: 10.7270/Q2XS5VC3 |
More data for this
Ligand-Target Pair | |
Thymidylate synthase
(Mus musculus) | BDBM50288983
((S)-2-((S)-4-Carboxy-4-{4-[(2,7-dimethyl-4-oxo-3,4...)Show SMILES Cc1nc2cc(C)c(CN(CC#C)c3ccc(C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O)c(F)c3)cc2c(=O)[nH]1 Show InChI InChI=1S/C31H32FN5O9/c1-4-11-37(15-18-13-21-25(12-16(18)2)33-17(3)34-29(21)42)19-5-6-20(22(32)14-19)28(41)36-24(31(45)46)7-9-26(38)35-23(30(43)44)8-10-27(39)40/h1,5-6,12-14,23-24H,7-11,15H2,2-3H3,(H,35,38)(H,36,41)(H,39,40)(H,43,44)(H,45,46)(H,33,34,42)/t23-,24-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
KEGG
PC cid
PC sid
UniChem
Similars
| Article
| n/a | n/a | 0.400 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Compound was evaluated for the inhibition of Thymidylate synthase in experiment 1 |
Bioorg Med Chem Lett 6: 631-636 (1996)
Article DOI: 10.1016/0960-894X(96)00078-9
BindingDB Entry DOI: 10.7270/Q2XS5VC3 |
More data for this
Ligand-Target Pair | |
Thymidylate synthase
(Mus musculus) | BDBM50288984
((S)-4-[(S)-1-Carboxy-3-(1H-tetrazol-5-yl)-propylca...)Show SMILES Cc1nc2cc(C)c(CN(CC#C)c3ccc(C(=O)N[C@@H](CCC(=O)N[C@@H](CCc4nnn[nH]4)C(O)=O)C(O)=O)c(F)c3)cc2c(=O)[nH]1 Show InChI InChI=1S/C31H32FN9O7/c1-4-11-41(15-18-13-21-25(12-16(18)2)33-17(3)34-29(21)44)19-5-6-20(22(32)14-19)28(43)36-24(31(47)48)8-10-27(42)35-23(30(45)46)7-9-26-37-39-40-38-26/h1,5-6,12-14,23-24H,7-11,15H2,2-3H3,(H,35,42)(H,36,43)(H,45,46)(H,47,48)(H,33,34,44)(H,37,38,39,40)/t23-,24-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
| n/a | n/a | 0.820 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Compound was evaluated for the inhibition of Thymidylate synthase in experiment 1 |
Bioorg Med Chem Lett 6: 631-636 (1996)
Article DOI: 10.1016/0960-894X(96)00078-9
BindingDB Entry DOI: 10.7270/Q2XS5VC3 |
More data for this
Ligand-Target Pair | |
Thymidylate synthase
(Mus musculus) | BDBM50288984
((S)-4-[(S)-1-Carboxy-3-(1H-tetrazol-5-yl)-propylca...)Show SMILES Cc1nc2cc(C)c(CN(CC#C)c3ccc(C(=O)N[C@@H](CCC(=O)N[C@@H](CCc4nnn[nH]4)C(O)=O)C(O)=O)c(F)c3)cc2c(=O)[nH]1 Show InChI InChI=1S/C31H32FN9O7/c1-4-11-41(15-18-13-21-25(12-16(18)2)33-17(3)34-29(21)44)19-5-6-20(22(32)14-19)28(43)36-24(31(47)48)8-10-27(42)35-23(30(45)46)7-9-26-37-39-40-38-26/h1,5-6,12-14,23-24H,7-11,15H2,2-3H3,(H,35,42)(H,36,43)(H,45,46)(H,47,48)(H,33,34,44)(H,37,38,39,40)/t23-,24-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
| n/a | n/a | 0.820 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Compound was evaluated for the inhibition of Thymidylate synthase in experiment 1 |
Bioorg Med Chem Lett 6: 631-636 (1996)
Article DOI: 10.1016/0960-894X(96)00078-9
BindingDB Entry DOI: 10.7270/Q2XS5VC3 |
More data for this
Ligand-Target Pair | |
Thymidylate synthase
(Mus musculus) | BDBM50288985
((S)-2-{4-[(2,7-Dimethyl-4-oxo-3,4-dihydro-quinazol...)Show SMILES C[C@H](NC(=O)CC[C@H](NC(=O)c1ccc(cc1F)N(CC#C)Cc1cc2c(cc1C)nc(C)[nH]c2=O)C(O)=O)c1nnn[nH]1 Show InChI InChI=1S/C29H30FN9O5/c1-5-10-39(14-18-12-21-24(11-15(18)2)32-17(4)33-28(21)42)19-6-7-20(22(30)13-19)27(41)34-23(29(43)44)8-9-25(40)31-16(3)26-35-37-38-36-26/h1,6-7,11-13,16,23H,8-10,14H2,2-4H3,(H,31,40)(H,34,41)(H,43,44)(H,32,33,42)(H,35,36,37,38)/t16-,23-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
| n/a | n/a | 1 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Compound was evaluated for the inhibition of Thymidylate synthase. |
Bioorg Med Chem Lett 6: 631-636 (1996)
Article DOI: 10.1016/0960-894X(96)00078-9
BindingDB Entry DOI: 10.7270/Q2XS5VC3 |
More data for this
Ligand-Target Pair | |
Thymidylate synthase
(Mus musculus) | BDBM50049165
((R)-2-((S)-4-Carboxy-4-{4-[(2-methyl-4-oxo-3,4-dih...)Show SMILES Cc1nc2ccc(CN(CC#C)c3ccc(cc3)C(=O)N[C@@H](CCC(=O)N[C@H](CCC(O)=O)C(O)=O)C(O)=O)cc2c(=O)[nH]1 Show InChI InChI=1S/C30H31N5O9/c1-3-14-35(16-18-4-9-22-21(15-18)28(40)32-17(2)31-22)20-7-5-19(6-8-20)27(39)34-24(30(43)44)10-12-25(36)33-23(29(41)42)11-13-26(37)38/h1,4-9,15,23-24H,10-14,16H2,2H3,(H,33,36)(H,34,39)(H,37,38)(H,41,42)(H,43,44)(H,31,32,40)/t23-,24+/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
KEGG
PC cid
PC sid
UniChem
Similars
| Article
| n/a | n/a | 4.60 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Compound was evaluated for the inhibition of Thymidylate synthase. |
Bioorg Med Chem Lett 6: 631-636 (1996)
Article DOI: 10.1016/0960-894X(96)00078-9
BindingDB Entry DOI: 10.7270/Q2XS5VC3 |
More data for this
Ligand-Target Pair | |
Thymidylate synthase
(Mus musculus) | BDBM50288986
((S)-4-[(S)-1-Carboxy-3-(1H-tetrazol-5-yl)-propylca...)Show SMILES Cc1nc2ccc(CN(CC#C)c3ccc(cc3)C(=O)N[C@@H](CCC(=O)N[C@@H](CCc3nnn[nH]3)C(O)=O)C(O)=O)cc2c(=O)[nH]1 Show InChI InChI=1S/C30H31N9O7/c1-3-14-39(16-18-4-9-22-21(15-18)28(42)32-17(2)31-22)20-7-5-19(6-8-20)27(41)34-24(30(45)46)11-13-26(40)33-23(29(43)44)10-12-25-35-37-38-36-25/h1,4-9,15,23-24H,10-14,16H2,2H3,(H,33,40)(H,34,41)(H,43,44)(H,45,46)(H,31,32,42)(H,35,36,37,38)/t23-,24-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
| n/a | n/a | 6 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Compound was evaluated for the inhibition of Thymidylate synthase in experiment 1 |
Bioorg Med Chem Lett 6: 631-636 (1996)
Article DOI: 10.1016/0960-894X(96)00078-9
BindingDB Entry DOI: 10.7270/Q2XS5VC3 |
More data for this
Ligand-Target Pair | |
Thymidylate synthase
(Mus musculus) | BDBM50288986
((S)-4-[(S)-1-Carboxy-3-(1H-tetrazol-5-yl)-propylca...)Show SMILES Cc1nc2ccc(CN(CC#C)c3ccc(cc3)C(=O)N[C@@H](CCC(=O)N[C@@H](CCc3nnn[nH]3)C(O)=O)C(O)=O)cc2c(=O)[nH]1 Show InChI InChI=1S/C30H31N9O7/c1-3-14-39(16-18-4-9-22-21(15-18)28(42)32-17(2)31-22)20-7-5-19(6-8-20)27(41)34-24(30(45)46)11-13-26(40)33-23(29(43)44)10-12-25-35-37-38-36-25/h1,4-9,15,23-24H,10-14,16H2,2H3,(H,33,40)(H,34,41)(H,43,44)(H,45,46)(H,31,32,42)(H,35,36,37,38)/t23-,24-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
| n/a | n/a | 6 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Compound was evaluated for the inhibition of Thymidylate synthase in experiment 1 |
Bioorg Med Chem Lett 6: 631-636 (1996)
Article DOI: 10.1016/0960-894X(96)00078-9
BindingDB Entry DOI: 10.7270/Q2XS5VC3 |
More data for this
Ligand-Target Pair | |
Search and Browse
