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BDBM50406007 CHEMBL418293

SMILES: COc1cc(Cc2cnc(N)nc2N)cc2C(C)=C(F)C(C)(CF)Nc12

InChI Key: InChIKey=HKVFBDOFZVZRHQ-UHFFFAOYNA-N

Data: 1 KI  2 IC50

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 3 hits for monomerid = 50406007   
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


(Escherichia coli)
BDBM50406007
PNG
(CHEMBL418293)
Show SMILES COc1cc(Cc2cnc(N)nc2N)cc2C(C)=C(F)C(C)(CF)Nc12
Show InChI InChI=1/C18H21F2N5O/c1-9-12-5-10(4-11-7-23-17(22)24-16(11)21)6-13(26-3)14(12)25-18(2,8-19)15(9)20/h5-7,25H,4,8H2,1-3H3,(H4,21,22,23,24)
MMDB

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B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
0.100n/an/an/an/an/an/an/an/a



Wellcome Research Laboratories

Curated by ChEMBL


Assay Description
Apparent binding affinity of compound in Escherichia coli DHFR


J Med Chem 32: 1942-9 (1989)

Checked by Author
Article DOI: 10.1021/jm00128a042
BindingDB Entry DOI: 10.7270/Q2G73FX0
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Rattus norvegicus (rat))
BDBM50406007
PNG
(CHEMBL418293)
Show SMILES COc1cc(Cc2cnc(N)nc2N)cc2C(C)=C(F)C(C)(CF)Nc12
Show InChI InChI=1/C18H21F2N5O/c1-9-12-5-10(4-11-7-23-17(22)24-16(11)21)6-13(26-3)14(12)25-18(2,8-19)15(9)20/h5-7,25H,4,8H2,1-3H3,(H4,21,22,23,24)
PDB
MMDB

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KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

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GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 2.33E+5n/an/an/an/an/an/a



Wellcome Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against Dihydrofolate reductase in rat liver


J Med Chem 32: 1942-9 (1989)

Checked by Author
Article DOI: 10.1021/jm00128a042
BindingDB Entry DOI: 10.7270/Q2G73FX0
More data for this
Ligand-Target Pair
Dihydrofolate reductase type 1


(Escherichia coli)
BDBM50406007
PNG
(CHEMBL418293)
Show SMILES COc1cc(Cc2cnc(N)nc2N)cc2C(C)=C(F)C(C)(CF)Nc12
Show InChI InChI=1/C18H21F2N5O/c1-9-12-5-10(4-11-7-23-17(22)24-16(11)21)6-13(26-3)14(12)25-18(2,8-19)15(9)20/h5-7,25H,4,8H2,1-3H3,(H4,21,22,23,24)
PDB

KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 2n/an/an/an/an/an/a



Wellcome Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against Dihydrofolate reductase in Escherichia coli


J Med Chem 32: 1942-9 (1989)

Checked by Author
Article DOI: 10.1021/jm00128a042
BindingDB Entry DOI: 10.7270/Q2G73FX0
More data for this
Ligand-Target Pair