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BDBM50335530 (S)-3-(5-((2,4-diaminopyrimidin-5-yl)methyl)-2,3-dimethoxyphenyl)-1-(1-propylphthalazin-2(1H)-yl)prop-2-en-1-one::(S,E)-3-(5-((2,4-diaminopyrimidin-5-yl)methyl)-2,3-dimethoxyphenyl)-1-(1-propylphthalazin-2(1H)-yl)prop-2-en-1-one::5-(3,4-dimethoxy-5-{(1E)-3-oxo-3-[(1S)-1-propylphthalazin-2(1H)-yl]prop-1-en-1-yl}benzyl)pyrimidine-2,4-diamine::CHEMBL1235617

SMILES: CCC[C@@H]1N(N=Cc2ccccc12)C(=O)\C=C\c1cc(Cc2cnc(N)nc2N)cc(OC)c1OC

InChI Key: InChIKey=YGDVMSPWZQHNMB-NEQMZLFVSA-N

Data: 1 KI  4 IC50

PDB links: 4 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 5 hits for monomerid = 50335530   
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)


(Staphylococcus aureus)
BDBM50335530
PNG
((S)-3-(5-((2,4-diaminopyrimidin-5-yl)methyl)-2,3-d...)
Show SMILES CCC[C@@H]1N(N=Cc2ccccc12)C(=O)\C=C\c1cc(Cc2cnc(N)nc2N)cc(OC)c1OC
Show InChI InChI=1S/C27H30N6O3/c1-4-7-22-21-9-6-5-8-19(21)16-31-33(22)24(34)11-10-18-12-17(14-23(35-2)25(18)36-3)13-20-15-30-27(29)32-26(20)28/h5-6,8-12,14-16,22H,4,7,13H2,1-3H3,(H4,28,29,30,32)/b11-10+/t22-/m0/s1
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KEGG

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PC cid
PC sid
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PDB
Article
PubMed
0.900n/an/an/an/an/an/an/an/a



Oklahoma State University

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus wild type recombinant DHFR by MTS assay


Antimicrob Agents Chemother 54: 3825-33 (2010)


Article DOI: 10.1128/AAC.00361-10
BindingDB Entry DOI: 10.7270/Q25M6604
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate Reductase (DHFR)


(Bacillus anthracis)
BDBM50335530
PNG
((S)-3-(5-((2,4-diaminopyrimidin-5-yl)methyl)-2,3-d...)
Show SMILES CCC[C@@H]1N(N=Cc2ccccc12)C(=O)\C=C\c1cc(Cc2cnc(N)nc2N)cc(OC)c1OC
Show InChI InChI=1S/C27H30N6O3/c1-4-7-22-21-9-6-5-8-19(21)16-31-33(22)24(34)11-10-18-12-17(14-23(35-2)25(18)36-3)13-20-15-30-27(29)32-26(20)28/h5-6,8-12,14-16,22H,4,7,13H2,1-3H3,(H4,28,29,30,32)/b11-10+/t22-/m0/s1
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PDB
Article
PubMed
n/an/a 54n/an/an/an/an/an/a



Oklahoma State University

Curated by ChEMBL


Assay Description
Inhibition of Bacillus anthracis DHFR


Antimicrob Agents Chemother 53: 3065-73 (2009)


Article DOI: 10.1128/AAC.01666-08
BindingDB Entry DOI: 10.7270/Q2J67HXM
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate reductase


(Homo sapiens (human))
BDBM50335530
PNG
((S)-3-(5-((2,4-diaminopyrimidin-5-yl)methyl)-2,3-d...)
Show SMILES CCC[C@@H]1N(N=Cc2ccccc12)C(=O)\C=C\c1cc(Cc2cnc(N)nc2N)cc(OC)c1OC
Show InChI InChI=1S/C27H30N6O3/c1-4-7-22-21-9-6-5-8-19(21)16-31-33(22)24(34)11-10-18-12-17(14-23(35-2)25(18)36-3)13-20-15-30-27(29)32-26(20)28/h5-6,8-12,14-16,22H,4,7,13H2,1-3H3,(H4,28,29,30,32)/b11-10+/t22-/m0/s1
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NCI pathway
Reactome pathway
KEGG

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CHEMBL
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PC cid
PC sid
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UniChem

Similars

Article
PubMed
n/an/a 1.10E+5n/an/an/an/an/an/a



Oklahoma State University

Curated by ChEMBL


Assay Description
Inhibition of human DHFR


Antimicrob Agents Chemother 53: 3065-73 (2009)


Article DOI: 10.1128/AAC.01666-08
BindingDB Entry DOI: 10.7270/Q2J67HXM
More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Staphylococcus aureus)
BDBM50335530
PNG
((S)-3-(5-((2,4-diaminopyrimidin-5-yl)methyl)-2,3-d...)
Show SMILES CCC[C@@H]1N(N=Cc2ccccc12)C(=O)\C=C\c1cc(Cc2cnc(N)nc2N)cc(OC)c1OC
Show InChI InChI=1S/C27H30N6O3/c1-4-7-22-21-9-6-5-8-19(21)16-31-33(22)24(34)11-10-18-12-17(14-23(35-2)25(18)36-3)13-20-15-30-27(29)32-26(20)28/h5-6,8-12,14-16,22H,4,7,13H2,1-3H3,(H4,28,29,30,32)/b11-10+/t22-/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

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

Similars

PDB
Article
PubMed
n/an/a 2.90n/an/an/an/an/an/a



Oklahoma State University

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus wild type recombinant DHFR by MTS assay


Antimicrob Agents Chemother 54: 3825-33 (2010)


Article DOI: 10.1128/AAC.00361-10
BindingDB Entry DOI: 10.7270/Q25M6604
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate Reductase (DHFR)


(Staphylococcus aureus)
BDBM50335530
PNG
((S)-3-(5-((2,4-diaminopyrimidin-5-yl)methyl)-2,3-d...)
Show SMILES CCC[C@@H]1N(N=Cc2ccccc12)C(=O)\C=C\c1cc(Cc2cnc(N)nc2N)cc(OC)c1OC
Show InChI InChI=1S/C27H30N6O3/c1-4-7-22-21-9-6-5-8-19(21)16-31-33(22)24(34)11-10-18-12-17(14-23(35-2)25(18)36-3)13-20-15-30-27(29)32-26(20)28/h5-6,8-12,14-16,22H,4,7,13H2,1-3H3,(H4,28,29,30,32)/b11-10+/t22-/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

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

Similars

PDB
Article
PubMed
n/an/a 12.5n/an/an/an/an/an/a



Oklahoma State University

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus wild type recombinant DHFR by MTS assay


Antimicrob Agents Chemother 54: 3825-33 (2010)


Article DOI: 10.1128/AAC.00361-10
BindingDB Entry DOI: 10.7270/Q25M6604
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)