UCSF

ZINC12502867

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
May 16th, 2008 11 No

Popular Name: Fosmidomycin Fosmidomycin

Find On: PubMed — Wikipedia — Google

CAS Numbers: 66508-37-0 , [66508-53-0]

Download: MOL2 SDF SMILES Flexibase

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -1.58 -1.63 -45.27 2 6 -1 101 182.092 4 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 2.19e+01 g/l DrugBank-experimental
UniProt Database Links DXR_ECOLI; DXR_PLAFX; DXR_PSEAE; DXR_SYNP6; DXR_ZYMMO; FSR_ECOLI; NOA1_ARATH ChEBI

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DXR-2-B 1-deoxyxylulose-5-phosphate Reductoisomerase (cluster #2 Of 2), Bacterial Bacteria 21 0.98 Binding ≤ 10μM
Z50212-4-O Escherichia Coli (cluster #4 Of 7), Other Other 220 0.85 Functional ≤ 10μM
Z50425-5-O Plasmodium Falciparum (cluster #5 Of 22), Other Other 480 0.80 Functional ≤ 10μM
Z50426-2-O Plasmodium Falciparum (isolate K1 / Thailand) (cluster #2 Of 9), Other Other 3700 0.69 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DXR_MYCTU P64012 1-deoxy-D-xylulose 5-phosphate Reductoisomerase, Myctu 140 0.87 Binding ≤ 1μM
DXR_SYNY3 Q55663 1-deoxyxylulose-5-phosphate Reductoisomerase, Syny3 21 0.98 Binding ≤ 1μM
DXR_ECOLI P45568 1-deoxyxylulose-5-phosphate Reductoisomerase, Ecoli 30 0.96 Binding ≤ 1μM
DXR_MYCTU P64012 1-deoxy-D-xylulose 5-phosphate Reductoisomerase, Myctu 140 0.87 Binding ≤ 10μM
DXR_SYNY3 Q55663 1-deoxyxylulose-5-phosphate Reductoisomerase, Syny3 21 0.98 Binding ≤ 10μM
DXR_ECOLI P45568 1-deoxyxylulose-5-phosphate Reductoisomerase, Ecoli 30 0.96 Binding ≤ 10μM
Z50212 Z50212 Escherichia Coli 220 0.85 Functional ≤ 10μM
Z50425 Z50425 Plasmodium Falciparum 1100 0.76 Functional ≤ 10μM
Z50426 Z50426 Plasmodium Falciparum (isolate K1 / Thailand) 1730 0.73 Functional ≤ 10μM

Analogs ( Draw Identity 99% 90% 80% 70% )

No pre-computed analogs available. Try a structural similarity search.