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BDBM50049599 1-{4-[(2,4-Diamino-pyrido[3,2-d]pyrimidin-6-ylmethyl)-prop-2-ynyl-amino]-phenyl}-ethanone::CHEMBL52953

SMILES: CC(=O)c1ccc(cc1)N(CC#C)Cc1ccc2nc(N)nc(N)c2n1

InChI Key: InChIKey=SSWYRLKEHKZJPV-UHFFFAOYSA-N

Data: 3 IC50

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 3 hits for monomerid = 50049599   
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 (DHFR)


(Toxoplasma gondii)
BDBM50049599
PNG
(1-{4-[(2,4-Diamino-pyrido[3,2-d]pyrimidin-6-ylmeth...)
Show SMILES CC(=O)c1ccc(cc1)N(CC#C)Cc1ccc2nc(N)nc(N)c2n1
Show InChI InChI=1S/C19H18N6O/c1-3-10-25(15-7-4-13(5-8-15)12(2)26)11-14-6-9-16-17(22-14)18(20)24-19(21)23-16/h1,4-9H,10-11H2,2H3,(H4,20,21,23,24)
PDB

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 20n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibitory activity against Toxoplasma gondii dihydrofolate reductase.


J Med Chem 39: 1836-45 (1996)


Article DOI: 10.1021/jm950918e
BindingDB Entry DOI: 10.7270/Q2319TXB
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Saccharomyces cerevisiae)
BDBM50049599
PNG
(1-{4-[(2,4-Diamino-pyrido[3,2-d]pyrimidin-6-ylmeth...)
Show SMILES CC(=O)c1ccc(cc1)N(CC#C)Cc1ccc2nc(N)nc(N)c2n1
Show InChI InChI=1S/C19H18N6O/c1-3-10-25(15-7-4-13(5-8-15)12(2)26)11-14-6-9-16-17(22-14)18(20)24-19(21)23-16/h1,4-9H,10-11H2,2H3,(H4,20,21,23,24)
Reactome pathway
KEGG

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

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



Duquesne University

Curated by ChEMBL


Assay Description
Inhibitory activity against Pneumocystis carinii dihydrofolate reductase.


J Med Chem 39: 1836-45 (1996)


Article DOI: 10.1021/jm950918e
BindingDB Entry DOI: 10.7270/Q2319TXB
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Rattus norvegicus (rat))
BDBM50049599
PNG
(1-{4-[(2,4-Diamino-pyrido[3,2-d]pyrimidin-6-ylmeth...)
Show SMILES CC(=O)c1ccc(cc1)N(CC#C)Cc1ccc2nc(N)nc(N)c2n1
Show InChI InChI=1S/C19H18N6O/c1-3-10-25(15-7-4-13(5-8-15)12(2)26)11-14-6-9-16-17(22-14)18(20)24-19(21)23-16/h1,4-9H,10-11H2,2H3,(H4,20,21,23,24)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 15n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibitory activity against rat liver dihydrofolate reductase.


J Med Chem 39: 1836-45 (1996)


Article DOI: 10.1021/jm950918e
BindingDB Entry DOI: 10.7270/Q2319TXB
More data for this
Ligand-Target Pair