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BDBM50329608 6-methyl-5-(3-methyl-3-(3,4,5-trimethoxyphenyl)but-1-ynyl)pyrimidine-2,4-diamine::6-methyl-5-[3-methyl-3-(3,4,5-trimethoxyphenyl)but-1-yn-1-yl]pyrimidine-2,4-diamine::CHEMBL1230365::Propargyl-substituted antifolate, 14

SMILES: COc1cc(cc(OC)c1OC)C(C)(C)C#Cc1c(C)nc(N)nc1N

InChI Key: InChIKey=FJNFXXGWYVMQNA-UHFFFAOYSA-N

Data: 1 KI  5 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 6 hits for monomerid = 50329608   
Target
(Institution)
LigandTarget
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)


(Bacillus anthracis)
BDBM50329608
PNG
(6-methyl-5-(3-methyl-3-(3,4,5-trimethoxyphenyl)but...)
Show SMILES COc1cc(cc(OC)c1OC)C(C)(C)C#Cc1c(C)nc(N)nc1N
Show InChI InChI=1S/C19H24N4O3/c1-11-13(17(20)23-18(21)22-11)7-8-19(2,3)12-9-14(24-4)16(26-6)15(10-12)25-5/h9-10H,1-6H3,(H4,20,21,22,23)
PDB
MMDB

KEGG

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

Similars

AffyNet 
Article
PubMed
4.28E+3n/an/an/an/an/an/an/an/a



University of Connecticut

Curated by ChEMBL


Assay Description
Inhibition of wild type Bacillus anthracis recombinant DHFR


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Dihydrofolate reductase


(Homo sapiens (human))
BDBM50329608
PNG
(6-methyl-5-(3-methyl-3-(3,4,5-trimethoxyphenyl)but...)
Show SMILES COc1cc(cc(OC)c1OC)C(C)(C)C#Cc1c(C)nc(N)nc1N
Show InChI InChI=1S/C19H24N4O3/c1-11-13(17(20)23-18(21)22-11)7-8-19(2,3)12-9-14(24-4)16(26-6)15(10-12)25-5/h9-10H,1-6H3,(H4,20,21,22,23)
PDB
MMDB

NCI pathway
Reactome pathway
SMPDB pathway
KEGG

UniProtKB/SwissProt

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

Similars

AffyNet 
Article
PubMed
n/an/a 290n/an/an/an/an/an/a



University of Connecticut



Assay Description
Enzyme activity assay were performed by monitoring the rate of enzyme-dependent NADPH consumption at an absorbance of 340 nm over 5 min.


Citation and Details
More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Candida albicans)
BDBM50329608
PNG
(6-methyl-5-(3-methyl-3-(3,4,5-trimethoxyphenyl)but...)
Show SMILES COc1cc(cc(OC)c1OC)C(C)(C)C#Cc1c(C)nc(N)nc1N
Show InChI InChI=1S/C19H24N4O3/c1-11-13(17(20)23-18(21)22-11)7-8-19(2,3)12-9-14(24-4)16(26-6)15(10-12)25-5/h9-10H,1-6H3,(H4,20,21,22,23)
PDB
MMDB

SMPDB pathway

UniProtKB/SwissProt

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

Similars

AffyNet 
PDB
Article
PubMed
n/an/a 33n/an/an/an/an/an/a



University of Connecticut

Curated by ChEMBL


Assay Description
Inhibition of Candida albicans DHFR


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate Reductase (DHFR)


(Bacillus anthracis)
BDBM50329608
PNG
(6-methyl-5-(3-methyl-3-(3,4,5-trimethoxyphenyl)but...)
Show SMILES COc1cc(cc(OC)c1OC)C(C)(C)C#Cc1c(C)nc(N)nc1N
Show InChI InChI=1S/C19H24N4O3/c1-11-13(17(20)23-18(21)22-11)7-8-19(2,3)12-9-14(24-4)16(26-6)15(10-12)25-5/h9-10H,1-6H3,(H4,20,21,22,23)
PDB
MMDB

KEGG

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

Similars

AffyNet 
Article
PubMed
n/an/a 1.27E+4n/an/an/an/an/an/a



University of Connecticut

Curated by ChEMBL


Assay Description
Inhibition of wild type Bacillus anthracis recombinant DHFR


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Dihydrofolate reductase


(Homo sapiens (human))
BDBM50329608
PNG
(6-methyl-5-(3-methyl-3-(3,4,5-trimethoxyphenyl)but...)
Show SMILES COc1cc(cc(OC)c1OC)C(C)(C)C#Cc1c(C)nc(N)nc1N
Show InChI InChI=1S/C19H24N4O3/c1-11-13(17(20)23-18(21)22-11)7-8-19(2,3)12-9-14(24-4)16(26-6)15(10-12)25-5/h9-10H,1-6H3,(H4,20,21,22,23)
PDB
MMDB

NCI pathway
Reactome pathway
SMPDB pathway
KEGG

UniProtKB/SwissProt

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

Similars

AffyNet 
Article
PubMed
n/an/a 290n/an/an/an/an/an/a



University of Connecticut

Curated by ChEMBL


Assay Description
Inhibition of human DHFR


Citation and Details
More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Candida Glabrata)
BDBM50329608
PNG
(6-methyl-5-(3-methyl-3-(3,4,5-trimethoxyphenyl)but...)
Show SMILES COc1cc(cc(OC)c1OC)C(C)(C)C#Cc1c(C)nc(N)nc1N
Show InChI InChI=1S/C19H24N4O3/c1-11-13(17(20)23-18(21)22-11)7-8-19(2,3)12-9-14(24-4)16(26-6)15(10-12)25-5/h9-10H,1-6H3,(H4,20,21,22,23)
PDB
MMDB

SMPDB pathway
KEGG

UniProtKB/TrEMBL

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

Similars

AffyNet 
PDB
Article
PubMed
n/an/a 11n/an/an/an/an/an/a



University of Connecticut



Assay Description
Enzyme activity assay were performed by monitoring the rate of enzyme-dependent NADPH consumption at an absorbance of 340 nm over 5 min.


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)