UCSF

ZINC28475907

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
February 28th, 2009 12 No

Popular Name: Antibiotic FR-900098 Antibiotic FR-900098

Find On: PubMed — Wikipedia — Google

CAS Number: 66508-32-5

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) -1.60 -2.13 -48.67 2 6 -1 101 196.119 4 ↓

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 160 0.79 Binding ≤ 10μM
Z50425-5-O Plasmodium Falciparum (cluster #5 Of 22), Other Other 430 0.74 Functional ≤ 10μM
Z50426-2-O Plasmodium Falciparum (isolate K1 / Thailand) (cluster #2 Of 9), Other Other 420 0.74 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 130 0.80 Binding ≤ 1μM
DXR_ECOLI P45568 1-deoxyxylulose-5-phosphate Reductoisomerase, Ecoli 30 0.88 Binding ≤ 1μM
DXR_MYCTU P64012 1-deoxy-D-xylulose 5-phosphate Reductoisomerase, Myctu 130 0.80 Binding ≤ 10μM
DXR_ECOLI P45568 1-deoxyxylulose-5-phosphate Reductoisomerase, Ecoli 30 0.88 Binding ≤ 10μM
Z50425 Z50425 Plasmodium Falciparum 180 0.79 Functional ≤ 10μM
Z50426 Z50426 Plasmodium Falciparum (isolate K1 / Thailand) 420 0.74 Functional ≤ 10μM

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

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