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BDBM50329610 6-ethyl-5-(3-(4-methoxybiphenyl-3-yl)prop-1-ynyl)pyrimidine-2,4-diamine::CHEMBL1270533

SMILES: CCc1nc(N)nc(N)c1C#CCc1cc(ccc1OC)-c1ccccc1

InChI Key: InChIKey=LBQMRSNKEUNXMT-UHFFFAOYSA-N

Data: 1 KI  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 5 hits for monomerid = 50329610   
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)


(Bacillus anthracis)
BDBM50329610
PNG
(6-ethyl-5-(3-(4-methoxybiphenyl-3-yl)prop-1-ynyl)p...)
Show SMILES CCc1nc(N)nc(N)c1C#CCc1cc(ccc1OC)-c1ccccc1
Show InChI InChI=1S/C22H22N4O/c1-3-19-18(21(23)26-22(24)25-19)11-7-10-17-14-16(12-13-20(17)27-2)15-8-5-4-6-9-15/h4-6,8-9,12-14H,3,10H2,1-2H3,(H4,23,24,25,26)
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KEGG

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DrugBank
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CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem

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PDB
Article
PubMed
1.21E+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


J Med Chem 53: 7327-36 (2010)

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


(Streptococcus pyogenes)
BDBM50329610
PNG
(6-ethyl-5-(3-(4-methoxybiphenyl-3-yl)prop-1-ynyl)p...)
Show SMILES CCc1nc(N)nc(N)c1C#CCc1cc(ccc1OC)-c1ccccc1
Show InChI InChI=1S/C22H22N4O/c1-3-19-18(21(23)26-22(24)25-19)11-7-10-17-14-16(12-13-20(17)27-2)15-8-5-4-6-9-15/h4-6,8-9,12-14H,3,10H2,1-2H3,(H4,23,24,25,26)
UniProtKB/TrEMBL

GoogleScholar
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PC cid
PC sid
PDB
UniChem

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US Patent
n/an/a 5.90n/an/an/an/an/an/a



University of Connecticut

US Patent


Assay Description
Heterocyclic analogs of propargyl-linked inhibitors of the third generation analogs were evaluated in enzyme inhibition assays, assessed for S. aur...


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


(Bacillus anthracis)
BDBM50329610
PNG
(6-ethyl-5-(3-(4-methoxybiphenyl-3-yl)prop-1-ynyl)p...)
Show SMILES CCc1nc(N)nc(N)c1C#CCc1cc(ccc1OC)-c1ccccc1
Show InChI InChI=1S/C22H22N4O/c1-3-19-18(21(23)26-22(24)25-19)11-7-10-17-14-16(12-13-20(17)27-2)15-8-5-4-6-9-15/h4-6,8-9,12-14H,3,10H2,1-2H3,(H4,23,24,25,26)
PDB
MMDB

KEGG

B.MOAD
DrugBank
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CHEMBL
MMDB
PC cid
PC sid
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UniChem

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PDB
Article
PubMed
n/an/a 3.60E+3n/an/an/an/an/an/a



University of Connecticut

Curated by ChEMBL


Assay Description
Inhibition of wild type Bacillus anthracis recombinant DHFR


J Med Chem 53: 7327-36 (2010)

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


(Staphylococcus aureus)
BDBM50329610
PNG
(6-ethyl-5-(3-(4-methoxybiphenyl-3-yl)prop-1-ynyl)p...)
Show SMILES CCc1nc(N)nc(N)c1C#CCc1cc(ccc1OC)-c1ccccc1
Show InChI InChI=1S/C22H22N4O/c1-3-19-18(21(23)26-22(24)25-19)11-7-10-17-14-16(12-13-20(17)27-2)15-8-5-4-6-9-15/h4-6,8-9,12-14H,3,10H2,1-2H3,(H4,23,24,25,26)
PDB
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KEGG

UniProtKB/SwissProt

B.MOAD
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PC sid
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PDB
US Patent
n/an/a 2.40n/an/an/an/an/an/a



University of Connecticut

US Patent


Assay Description
Heterocyclic analogs of propargyl-linked inhibitors of the third generation analogs were evaluated in enzyme inhibition assays, assessed for S. aur...


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


(Homo sapiens (human))
BDBM50329610
PNG
(6-ethyl-5-(3-(4-methoxybiphenyl-3-yl)prop-1-ynyl)p...)
Show SMILES CCc1nc(N)nc(N)c1C#CCc1cc(ccc1OC)-c1ccccc1
Show InChI InChI=1S/C22H22N4O/c1-3-19-18(21(23)26-22(24)25-19)11-7-10-17-14-16(12-13-20(17)27-2)15-8-5-4-6-9-15/h4-6,8-9,12-14H,3,10H2,1-2H3,(H4,23,24,25,26)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

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

Similars

US Patent
n/an/a 300n/an/an/an/an/an/a



University of Connecticut

US Patent


Assay Description
Heterocyclic analogs of propargyl-linked inhibitors of the third generation analogs were evaluated in enzyme inhibition assays, assessed for S. aur...


Citation and Details
More data for this
Ligand-Target Pair