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:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 5 hits for monomerid = 50335530   

TargetDihydrofolate reductase(Staphylococcus aureus)
Oklahoma State University

Curated by ChEMBL
LigandPNGBDBM50335530((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
Affinity DataKi:  0.900nMAssay Description:Inhibition of Staphylococcus aureus wild type recombinant DHFR by MTS assayMore data for this Ligand-Target Pair
TargetDihydrofolate reductase(Bacillus anthracis)
Oklahoma State University

Curated by ChEMBL
LigandPNGBDBM50335530((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
Affinity DataIC50: 54nMAssay Description:Inhibition of Bacillus anthracis DHFRMore data for this Ligand-Target Pair
TargetDihydrofolate reductase(Homo sapiens (Human))
Oklahoma State University

Curated by ChEMBL
LigandPNGBDBM50335530((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
Affinity DataIC50: 1.10E+5nMAssay Description:Inhibition of human DHFRMore data for this Ligand-Target Pair
TargetDihydrofolate reductase(Staphylococcus aureus)
Oklahoma State University

Curated by ChEMBL
LigandPNGBDBM50335530((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
Affinity DataIC50: 2.90nMAssay Description:Inhibition of Staphylococcus aureus wild type recombinant DHFR by MTS assayMore data for this Ligand-Target Pair
TargetDihydrofolate reductase(Staphylococcus aureus)
Oklahoma State University

Curated by ChEMBL
LigandPNGBDBM50335530((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
Affinity DataIC50: 12.5nMAssay Description:Inhibition of Staphylococcus aureus wild type recombinant DHFR by MTS assayMore data for this Ligand-Target Pair