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BDBM50040860 (S)-2-({5-[(3-Methyl-1-oxo-1,2-dihydro-benzo[f]quinazolin-9-ylmethyl)-amino]-thiophene-2-carbonyl}-amino)-pentanedioic acid::CHEMBL169506

SMILES: Cc1nc2ccc3ccc(CNc4ccc(s4)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc3c2c(=O)[nH]1

InChI Key: InChIKey=HUVYGVTXIYXRCU-KRWDZBQOSA-N

Data: 1 KI

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   Substructure
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50040860   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Thymidylate synthase


(Homo sapiens (Human))
BDBM50040860
PNG
((S)-2-({5-[(3-Methyl-1-oxo-1,2-dihydro-benzo[f]qui...)
Show SMILES Cc1nc2ccc3ccc(CNc4ccc(s4)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc3c2c(=O)[nH]1
Show InChI InChI=1S/C24H22N4O6S/c1-12-26-16-5-4-14-3-2-13(10-15(14)21(16)23(32)27-12)11-25-19-8-7-18(35-19)22(31)28-17(24(33)34)6-9-20(29)30/h2-5,7-8,10,17,25H,6,9,11H2,1H3,(H,28,31)(H,29,30)(H,33,34)(H,26,27,32)/t17-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
1.10n/an/an/an/an/an/an/an/a



Wellcome Research Laboratories

Curated by ChEMBL


Assay Description
The compound was tested for inhibitory activity against thymidylate synthase(purified recombinant human gene) from E. coli


J Med Chem 37: 838-44 (1994)


BindingDB Entry DOI: 10.7270/Q2VM4B98
More data for this
Ligand-Target Pair
3D
3D Structure (docked)