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BDBM50102503 2,4-Diamino-5-{3-[3-[2-benzoyloxy)ethyl]-3-benzyl-triazen-1-yl]-4-chlorophenyl}-6-ethylpyrimidine::CHEMBL87013

SMILES: CCc1nc(N)nc(N)c1-c1ccc(Cl)c(c1)\N=N\N(CCOC(=O)c1ccccc1)Cc1ccccc1

InChI Key: InChIKey=WQKMYKOCGFEROI-XAHDOWKMSA-N

Data: 2 IC50

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   Substructure
Similarity at least:  must be >=0.5
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 50102503   
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
Dihydrofolate reductase


(Rattus norvegicus (rat))
BDBM50102503
PNG
(2,4-Diamino-5-{3-[3-[2-benzoyloxy)ethyl]-3-benzyl-...)
Show SMILES CCc1nc(N)nc(N)c1-c1ccc(Cl)c(c1)\N=N\N(CCOC(=O)c1ccccc1)Cc1ccccc1
Show InChI InChI=1S/C28H28ClN7O2/c1-2-23-25(26(30)33-28(31)32-23)21-13-14-22(29)24(17-21)34-35-36(18-19-9-5-3-6-10-19)15-16-38-27(37)20-11-7-4-8-12-20/h3-14,17H,2,15-16,18H2,1H3,(H4,30,31,32,33)/b35-34+
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UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 690n/an/an/an/an/an/a



University of Nottingham

Curated by ChEMBL


Assay Description
Inhibitory activity against dihydrofolate reductase DHFR in rat liver


J Med Chem 44: 2555-64 (2001)


Article DOI: 10.1021/jm0108698
BindingDB Entry DOI: 10.7270/Q2SX6CHM
More data for this
Ligand-Target Pair
Dihydrofolate reductase (DHFR)


(Toxoplasma gondii)
BDBM50102503
PNG
(2,4-Diamino-5-{3-[3-[2-benzoyloxy)ethyl]-3-benzyl-...)
Show SMILES CCc1nc(N)nc(N)c1-c1ccc(Cl)c(c1)\N=N\N(CCOC(=O)c1ccccc1)Cc1ccccc1
Show InChI InChI=1S/C28H28ClN7O2/c1-2-23-25(26(30)33-28(31)32-23)21-13-14-22(29)24(17-21)34-35-36(18-19-9-5-3-6-10-19)15-16-38-27(37)20-11-7-4-8-12-20/h3-14,17H,2,15-16,18H2,1H3,(H4,30,31,32,33)/b35-34+
PDB

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 220n/an/an/an/an/an/a



University of Nottingham

Curated by ChEMBL


Assay Description
Inhibitory activity against dihydrofolate reductase DHFR in Toxoplasma gondii.


J Med Chem 44: 2555-64 (2001)


Article DOI: 10.1021/jm0108698
BindingDB Entry DOI: 10.7270/Q2SX6CHM
More data for this
Ligand-Target Pair