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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Thymidylate synthase' and Ligand = 'BDBM50088161'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Thymidylate synthase


(Mus musculus)
BDBM50088161
PNG
(2-(4-Carboxy-4-{4-[(2-methyl-4-oxo-4,6,7,8-tetrahy...)
Show SMILES Cc1nc2cc3CCC(N(CC#C)c4ccc(cc4)C(=O)N[C@@H](CCC(=O)N[C@H](CCC(O)=O)C(O)=O)C(O)=O)c3cc2c(=O)[nH]1
Show InChI InChI=1S/C32H33N5O9/c1-3-14-37(26-11-6-19-15-25-22(16-21(19)26)30(42)34-17(2)33-25)20-7-4-18(5-8-20)29(41)36-24(32(45)46)9-12-27(38)35-23(31(43)44)10-13-28(39)40/h1,4-5,7-8,15-16,23-24,26H,6,9-14H2,2H3,(H,35,38)(H,36,41)(H,39,40)(H,43,44)(H,45,46)(H,33,34,42)/t23-,24+,26?/m1/s1
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Article
PubMed
0.420n/an/an/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Binding affinity against thymidylate synthase from L1210 mouse leukemia cells


J Med Chem 43: 1910-26 (2000)


Article DOI: 10.1021/jm991119p
BindingDB Entry DOI: 10.7270/Q2KP81DM
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50088161
PNG
(2-(4-Carboxy-4-{4-[(2-methyl-4-oxo-4,6,7,8-tetrahy...)
Show SMILES Cc1nc2cc3CCC(N(CC#C)c4ccc(cc4)C(=O)N[C@@H](CCC(=O)N[C@H](CCC(O)=O)C(O)=O)C(O)=O)c3cc2c(=O)[nH]1
Show InChI InChI=1S/C32H33N5O9/c1-3-14-37(26-11-6-19-15-25-22(16-21(19)26)30(42)34-17(2)33-25)20-7-4-18(5-8-20)29(41)36-24(32(45)46)9-12-27(38)35-23(31(43)44)10-13-28(39)40/h1,4-5,7-8,15-16,23-24,26H,6,9-14H2,2H3,(H,35,38)(H,36,41)(H,39,40)(H,43,44)(H,45,46)(H,33,34,42)/t23-,24+,26?/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
CHEMBL
KEGG
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
0.420n/an/an/an/an/an/an/an/a



CRC Laboratory

Curated by ChEMBL


Assay Description
Tested for inhibitory activity against thymidylate synthase of L1210 cells


Bioorg Med Chem Lett 11: 3015-7 (2001)


Article DOI: 10.1016/s0960-894x(01)00612-6
BindingDB Entry DOI: 10.7270/Q2NK3G7F
More data for this
Ligand-Target Pair