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BDBM50142877 2,4-DIAMINO-5-[3',4'-DIMETHOXY-5'-(5-CARBOXYL-1-PENTYNYL)]BENZYL PYRIMIDINE::6-[5-(2,4-Diamino-pyrimidin-5-ylmethyl)-2,3-dimethoxy-phenyl]-hex-5-ynoic acid::CHEMBL300419

SMILES: COc1cc(Cc2cnc(N)nc2N)cc(C#CCCCC(O)=O)c1OC

InChI Key: InChIKey=JAGSWKLZBKKKJP-UHFFFAOYSA-N

Data: 4 IC50

PDB links: 2 PDB IDs match this monomer.

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 4 hits for monomerid = 50142877   
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)


(Pneumocystis carinii)
BDBM50142877
PNG
(2,4-DIAMINO-5-[3',4'-DIMETHOXY-5'-(5-CARBOXYL-1-PE...)
Show SMILES COc1cc(Cc2cnc(N)nc2N)cc(C#CCCCC(O)=O)c1OC
Show InChI InChI=1S/C19H22N4O4/c1-26-15-10-12(9-14-11-22-19(21)23-18(14)20)8-13(17(15)27-2)6-4-3-5-7-16(24)25/h8,10-11H,3,5,7,9H2,1-2H3,(H,24,25)(H4,20,21,22,23)
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
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CHEMBL
PC cid
PC sid
PDB
UniChem

Patents


Similars

PDB
Article
PubMed
n/an/a 1n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibitory concentration against Pneumocystis carinii dihydrofolate reductase


Bioorg Med Chem Lett 14: 1811-5 (2004)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate reductase


(Rattus norvegicus (rat))
BDBM50142877
PNG
(2,4-DIAMINO-5-[3',4'-DIMETHOXY-5'-(5-CARBOXYL-1-PE...)
Show SMILES COc1cc(Cc2cnc(N)nc2N)cc(C#CCCCC(O)=O)c1OC
Show InChI InChI=1S/C19H22N4O4/c1-26-15-10-12(9-14-11-22-19(21)23-18(14)20)8-13(17(15)27-2)6-4-3-5-7-16(24)25/h8,10-11H,3,5,7,9H2,1-2H3,(H,24,25)(H4,20,21,22,23)
PDB
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UniProtKB/SwissProt

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PC cid
PC sid
PDB
UniChem

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PDB
Article
PubMed
n/an/a 5.00E+3n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against rat dihydrofolate reductase


Bioorg Med Chem Lett 14: 1811-5 (2004)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate reductase (DHFR)


(Toxoplasma gondii)
BDBM50142877
PNG
(2,4-DIAMINO-5-[3',4'-DIMETHOXY-5'-(5-CARBOXYL-1-PE...)
Show SMILES COc1cc(Cc2cnc(N)nc2N)cc(C#CCCCC(O)=O)c1OC
Show InChI InChI=1S/C19H22N4O4/c1-26-15-10-12(9-14-11-22-19(21)23-18(14)20)8-13(17(15)27-2)6-4-3-5-7-16(24)25/h8,10-11H,3,5,7,9H2,1-2H3,(H,24,25)(H4,20,21,22,23)
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
PDB
UniChem

Patents


Similars

Article
PubMed
n/an/a 34n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibitory concentration against Toxoplasma gondii dihydrofolate reductase


Bioorg Med Chem Lett 14: 1811-5 (2004)

More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mycobacterium avium)
BDBM50142877
PNG
(2,4-DIAMINO-5-[3',4'-DIMETHOXY-5'-(5-CARBOXYL-1-PE...)
Show SMILES COc1cc(Cc2cnc(N)nc2N)cc(C#CCCCC(O)=O)c1OC
Show InChI InChI=1S/C19H22N4O4/c1-26-15-10-12(9-14-11-22-19(21)23-18(14)20)8-13(17(15)27-2)6-4-3-5-7-16(24)25/h8,10-11H,3,5,7,9H2,1-2H3,(H,24,25)(H4,20,21,22,23)
PDB
MMDB

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
PDB
UniChem

Patents


Similars

Article
PubMed
n/an/a 2.40n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibitory concentration against Mycobacterium avium dihydrofolate reductase


Bioorg Med Chem Lett 14: 1811-5 (2004)

More data for this
Ligand-Target Pair