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BDBM50405731 CHEMBL295708

SMILES: Nc1nc2ccc(CN(CC#C)c3ccc(cc3)C(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(O)=O)C(O)=O)C(O)=O)C(O)=O)cc2c(=O)[nH]1

InChI Key: InChIKey=QPBXXLUPIULPKR-UHFFFAOYSA-N

Data: 1 KI

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50405731   
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))
BDBM50405731
PNG
(CHEMBL295708)
Show SMILES Nc1nc2ccc(CN(CC#C)c3ccc(cc3)C(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(O)=O)C(O)=O)C(O)=O)C(O)=O)cc2c(=O)[nH]1
Show InChI InChI=1S/C34H37N7O12/c1-2-15-41(17-18-3-8-22-21(16-18)30(47)40-34(35)39-22)20-6-4-19(5-7-20)29(46)38-25(33(52)53)10-13-27(43)36-23(31(48)49)9-12-26(42)37-24(32(50)51)11-14-28(44)45/h1,3-8,16,23-25H,9-15,17H2,(H,36,43)(H,37,42)(H,38,46)(H,44,45)(H,48,49)(H,50,51)(H,52,53)(H3,35,39,40,47)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
0.0720n/an/an/an/an/an/an/an/a



Pedagogical University

Curated by ChEMBL


Assay Description
Compound was tested for inhibition of human (WI-L2) thymidylate synthase


J Med Chem 32: 160-5 (1989)


Article DOI: 10.1021/jm00121a029
BindingDB Entry DOI: 10.7270/Q2RR20FM
More data for this
Ligand-Target Pair