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Target
Sequence
Name
&
Ki
IC50
Kd
EC50
Rate constants
ΔG°
ΔH°
-TΔS°
pH (Enzymatic Assay)
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85%
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Seq ID
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Target Names &
Ki
IC50
Kd
EC50
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null
SMILES:
CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O
InChI Key:
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 = 50600679
Target/Host
(Institution)
Ligand
Target/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
k
off
s
-1
k
on
M
-1
s
-1
pH
Temp
°C
Pteridine reductase, putative
(Trypanosoma brucei brucei (strain 927/4 GUTat10.1))
BDBM50600679
(CHEMBL426 | Methotrexate | TCMDC-123832 | TCMDC-12...)
Show SMILES
CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O
Show InChI
PDB
UniProtKB/TrEMBL
GoogleScholar
AffyNet
Purchase
MCE
PC cid
PC sid
UniChem
Article
PubMed
n/a
n/a
50
n/a
n/a
n/a
n/a
n/a
n/a
TBA
Citation and Details
Article DOI:
10.1021/acs.jmedchem.2c00232
BindingDB Entry DOI:
10.7270/Q2CJ8JJC
More data for this
Ligand-Target Pair
Pteridine reductase 1
(Leishmania major)
BDBM50600679
(CHEMBL426 | Methotrexate | TCMDC-123832 | TCMDC-12...)
Show SMILES
CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O
Show InChI
PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
Purchase
MCE
PC cid
PC sid
UniChem
Article
PubMed
n/a
n/a
2.95E+3
n/a
n/a
n/a
n/a
n/a
n/a
TBA
Citation and Details
Article DOI:
10.1021/acs.jmedchem.2c00232
BindingDB Entry DOI:
10.7270/Q2CJ8JJC
More data for this
Ligand-Target Pair
Dihydrofolate reductase
(Homo sapiens (Human))
BDBM50600679
(CHEMBL426 | Methotrexate | TCMDC-123832 | TCMDC-12...)
Show SMILES
CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O
Show InChI
PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
Purchase
MCE
PC cid
PC sid
UniChem
Article
PubMed
n/a
n/a
30
n/a
n/a
n/a
n/a
n/a
n/a
TBA
Citation and Details
Article DOI:
10.1021/acs.jmedchem.2c00232
BindingDB Entry DOI:
10.7270/Q2CJ8JJC
More data for this
Ligand-Target Pair
Bifunctional dihydrofolate reductase-thymidylate synthase
(Leishmania major)
BDBM50600679
(CHEMBL426 | Methotrexate | TCMDC-123832 | TCMDC-12...)
Show SMILES
CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O
Show InChI
KEGG
UniProtKB/SwissProt
GoogleScholar
AffyNet
Purchase
MCE
PC cid
PC sid
UniChem
Article
PubMed
n/a
n/a
30
n/a
n/a
n/a
n/a
n/a
n/a
TBA
Citation and Details
Article DOI:
10.1021/acs.jmedchem.2c00232
BindingDB Entry DOI:
10.7270/Q2CJ8JJC
More data for this
Ligand-Target Pair
Bifunctional dihydrofolate reductase-thymidylate synthase
(Trypanosoma brucei brucei (strain 927/4 GUTat10.1))
BDBM50600679
(CHEMBL426 | Methotrexate | TCMDC-123832 | TCMDC-12...)
Show SMILES
CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O
Show InChI
PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/TrEMBL
B.MOAD
GoogleScholar
AffyNet
Purchase
MCE
PC cid
PC sid
UniChem
Article
PubMed
n/a
n/a
10
n/a
n/a
n/a
n/a
n/a
n/a
TBA
Citation and Details
Article DOI:
10.1021/acs.jmedchem.2c00232
BindingDB Entry DOI:
10.7270/Q2CJ8JJC
More data for this
Ligand-Target Pair
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