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Compile Data Set for Download or QSAR

Found 3 hits Enz. Inhib. hit(s) with Target = 'Dihydrofolate reductase' and Ligand = 'BDBM50291766'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Dihydrofolate reductase


(Pneumocystis carinii)
BDBM50291766
PNG
(1-[3-(3-Isopropyl-phenoxymethyl)-phenyl]-6,6-dimet...)
Show SMILES CC(C)c1cccc(OCc2cccc(c2)N2C(N)=NC(N)=NC2(C)C)c1 |c:19,22|
Show InChI InChI=1S/C21H27N5O/c1-14(2)16-8-6-10-18(12-16)27-13-15-7-5-9-17(11-15)26-20(23)24-19(22)25-21(26,3)4/h5-12,14H,13H2,1-4H3,(H4,22,23,24,25)
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
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CHEMBL
PC cid
PC sid
UniChem

Similars

PubMed
4.79n/an/an/an/an/an/an/an/a



COR Therapeutics Inc.

Curated by ChEMBL


Assay Description
Inhibition of dihydrofolate reductase (DHFR) from Pneumocystis carinii.


J Med Chem 38: 967-72 (1995)


BindingDB Entry DOI: 10.7270/Q2Z039BN
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Lactobacillus casei)
BDBM50291766
PNG
(1-[3-(3-Isopropyl-phenoxymethyl)-phenyl]-6,6-dimet...)
Show SMILES CC(C)c1cccc(OCc2cccc(c2)N2C(N)=NC(N)=NC2(C)C)c1 |c:19,22|
Show InChI InChI=1S/C21H27N5O/c1-14(2)16-8-6-10-18(12-16)27-13-15-7-5-9-17(11-15)26-20(23)24-19(22)25-21(26,3)4/h5-12,14H,13H2,1-4H3,(H4,22,23,24,25)
PDB
MMDB

KEGG

UniProtKB/SwissProt

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

Similars

PubMed
5.40n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against Lactobacillus casei dihydrofolate reductase (DHFR)


J Med Chem 24: 1422-9 (1981)


BindingDB Entry DOI: 10.7270/Q2VM4FF9
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Gallus gallus (Chicken))
BDBM50291766
PNG
(1-[3-(3-Isopropyl-phenoxymethyl)-phenyl]-6,6-dimet...)
Show SMILES CC(C)c1cccc(OCc2cccc(c2)N2C(N)=NC(N)=NC2(C)C)c1 |c:19,22|
Show InChI InChI=1S/C21H27N5O/c1-14(2)16-8-6-10-18(12-16)27-13-15-7-5-9-17(11-15)26-20(23)24-19(22)25-21(26,3)4/h5-12,14H,13H2,1-4H3,(H4,22,23,24,25)
PDB

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KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

PubMed
34n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against isolated chicken liver dihydrofolate reductase (DHFR)


J Med Chem 27: 129-43 (1984)


BindingDB Entry DOI: 10.7270/Q2TT4S5M
More data for this
Ligand-Target Pair