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Compile Data Set for Download or QSAR

Found 10 hits Enz. Inhib. hit(s) with Target = '1-deoxy-D-xylulose 5-phosphate reductoisomerase, apicoplastic'   
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
1-deoxy-D-xylulose 5-phosphate reductoisomerase, apicoplastic


(Plasmodium falciparum (isolate 3D7))
BDBM50459311
PNG
(CHEMBL1922604 | FR900098)
Show SMILES [Na+].CC(=O)N(O)CCCP(O)([O-])=O
Show InChI InChI=1S/C5H12NO5P/c1-5(7)6(8)3-2-4-12(9,10)11/h8H,2-4H2,1H3,(H2,9,10,11)/p-1
PDB

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem
PubMed
n/an/a 23n/an/an/an/an/an/a



George Washington University

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum DXR assessed as reduction in NADPH oxidation in presence of DOXP by UV-visible spectrophotometry


J Med Chem 61: 8847-8858 (2018)


BindingDB Entry DOI: 10.7270/Q2S75JZ7
More data for this
Ligand-Target Pair
1-deoxy-D-xylulose 5-phosphate reductoisomerase, apicoplastic


(Plasmodium falciparum (isolate 3D7))
BDBM50459311
PNG
(CHEMBL1922604 | FR900098)
Show SMILES [Na+].CC(=O)N(O)CCCP(O)([O-])=O
Show InChI InChI=1S/C5H12NO5P/c1-5(7)6(8)3-2-4-12(9,10)11/h8H,2-4H2,1H3,(H2,9,10,11)/p-1
PDB

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem
PubMed
n/an/a 24n/an/an/an/an/an/a



George Washington University

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum DXR


J Med Chem 61: 8847-8858 (2018)


BindingDB Entry DOI: 10.7270/Q2S75JZ7
More data for this
Ligand-Target Pair
1-deoxy-D-xylulose 5-phosphate reductoisomerase, apicoplastic


(Plasmodium falciparum (isolate 3D7))
BDBM50028309
PNG
(FOSMIDOMYCIN SODIUM | Fosmidomycin Sodium)
Show SMILES ON(CCCP(O)([O-])=O)C=O
Show InChI InChI=1S/C4H10NO5P.Na/c6-4-5(7)2-1-3-11(8,9)10;/h4,7H,1-3H2,(H2,8,9,10);/q;+1/p-1
PDB

UniProtKB/SwissProt

GoogleScholar
Purchase

PC cid
PC sid
UniChem

Similars

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



George Washington University

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum DXR


J Med Chem 61: 8847-8858 (2018)


BindingDB Entry DOI: 10.7270/Q2S75JZ7
More data for this
Ligand-Target Pair
1-deoxy-D-xylulose 5-phosphate reductoisomerase, apicoplastic


(Plasmodium falciparum (isolate 3D7))
BDBM50028309
PNG
(FOSMIDOMYCIN SODIUM | Fosmidomycin Sodium)
Show SMILES ON(CCCP(O)([O-])=O)C=O
Show InChI InChI=1S/C4H10NO5P.Na/c6-4-5(7)2-1-3-11(8,9)10;/h4,7H,1-3H2,(H2,8,9,10);/q;+1/p-1
PDB

UniProtKB/SwissProt

GoogleScholar
Purchase

PC cid
PC sid
UniChem

Similars

PubMed
n/an/a 64n/an/an/an/an/an/a



George Washington University

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum DXR assessed as reduction in NADPH oxidation in presence of DOXP by UV-visible spectrophotometry


J Med Chem 61: 8847-8858 (2018)


BindingDB Entry DOI: 10.7270/Q2S75JZ7
More data for this
Ligand-Target Pair
1-deoxy-D-xylulose 5-phosphate reductoisomerase, apicoplastic


(Plasmodium falciparum (isolate 3D7))
BDBM50459310
PNG
(CHEMBL4207168)
Show SMILES [Na+].ON(C\C=C\P(O)([O-])=O)C=O
Show InChI InChI=1S/C4H8NO5P/c6-4-5(7)2-1-3-11(8,9)10/h1,3-4,7H,2H2,(H2,8,9,10)/p-1/b3-1+
PDB

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem
PubMed
n/an/a 92n/an/an/an/an/an/a



George Washington University

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum DXR assessed as reduction in NADPH oxidation in presence of DOXP by UV-visible spectrophotometry


J Med Chem 61: 8847-8858 (2018)


BindingDB Entry DOI: 10.7270/Q2S75JZ7
More data for this
Ligand-Target Pair
1-deoxy-D-xylulose 5-phosphate reductoisomerase, apicoplastic


(Plasmodium falciparum (isolate 3D7))
BDBM50445564
PNG
(CHEMBL3103256)
Show SMILES CC(=O)N(O)CC=CP(O)([O-])=O
Show InChI InChI=1S/C5H10NO5P/c1-5(7)6(8)3-2-4-12(9,10)11/h2,4,8H,3H2,1H3,(H2,9,10,11)/p-1
PDB

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

PubMed
n/an/a 206n/an/an/an/an/an/a



George Washington University

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum DXR assessed as reduction in NADPH oxidation in presence of DOXP by UV-visible spectrophotometry


J Med Chem 61: 8847-8858 (2018)


BindingDB Entry DOI: 10.7270/Q2S75JZ7
More data for this
Ligand-Target Pair
1-deoxy-D-xylulose 5-phosphate reductoisomerase, apicoplastic


(Plasmodium falciparum (isolate 3D7))
BDBM50459307
PNG
(CHEMBL4215008)
Show SMILES [Na+].CC(C)c1ccc(CON(C\C=C\P(O)([O-])=O)C(C)=O)cc1
Show InChI InChI=1S/C15H22NO5P/c1-12(2)15-7-5-14(6-8-15)11-21-16(13(3)17)9-4-10-22(18,19)20/h4-8,10,12H,9,11H2,1-3H3,(H2,18,19,20)/p-1/b10-4+
PDB

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem
PubMed
n/an/a 2.11E+3n/an/an/an/an/an/a



George Washington University

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum DXR assessed as reduction in NADPH oxidation in presence of DOXP by UV-visible spectrophotometry


J Med Chem 61: 8847-8858 (2018)


BindingDB Entry DOI: 10.7270/Q2S75JZ7
More data for this
Ligand-Target Pair
1-deoxy-D-xylulose 5-phosphate reductoisomerase, apicoplastic


(Plasmodium falciparum (isolate 3D7))
BDBM50459312
PNG
(CHEMBL4210088)
Show SMILES [Na+].CC(ON(C\C=C\P(O)([O-])=O)C(C)=O)c1ccccc1
Show InChI InChI=1S/C13H18NO5P.Na/c1-11(13-7-4-3-5-8-13)19-14(12(2)15)9-6-10-20(16,17)18;/h3-8,10-11H,9H2,1-2H3,(H2,16,17,18);/q;+1/p-1/b10-6+;
PDB

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem
PubMed
n/an/a 2.54E+3n/an/an/an/an/an/a



George Washington University

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum DXR assessed as reduction in NADPH oxidation in presence of DOXP by UV-visible spectrophotometry


J Med Chem 61: 8847-8858 (2018)


BindingDB Entry DOI: 10.7270/Q2S75JZ7
More data for this
Ligand-Target Pair
1-deoxy-D-xylulose 5-phosphate reductoisomerase, apicoplastic


(Plasmodium falciparum (isolate 3D7))
BDBM50459308
PNG
(CHEMBL4202817)
Show SMILES [Na+].CC(=O)N(C\C=C\P(O)([O-])=O)OCc1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C18H20NO5P/c1-15(20)19(12-5-13-25(21,22)23)24-14-16-8-10-18(11-9-16)17-6-3-2-4-7-17/h2-11,13H,12,14H2,1H3,(H2,21,22,23)/p-1/b13-5+
PDB

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem
PubMed
n/an/a 4.53E+3n/an/an/an/an/an/a



George Washington University

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum DXR assessed as reduction in NADPH oxidation in presence of DOXP by UV-visible spectrophotometry


J Med Chem 61: 8847-8858 (2018)


BindingDB Entry DOI: 10.7270/Q2S75JZ7
More data for this
Ligand-Target Pair
1-deoxy-D-xylulose 5-phosphate reductoisomerase, apicoplastic


(Plasmodium falciparum (isolate 3D7))
BDBM50459309
PNG
(CHEMBL4211531)
Show SMILES N.N.COC(=O)N(O)C\C=C\P(O)(O)=O
Show InChI InChI=1S/C5H10NO6P/c1-12-5(7)6(8)3-2-4-13(9,10)11/h2,4,8H,3H2,1H3,(H2,9,10,11)/b4-2+
PDB

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem
PubMed
n/an/a 1.45E+4n/an/an/an/an/an/a



George Washington University

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum DXR assessed as reduction in NADPH oxidation in presence of DOXP by UV-visible spectrophotometry


J Med Chem 61: 8847-8858 (2018)


BindingDB Entry DOI: 10.7270/Q2S75JZ7
More data for this
Ligand-Target Pair