UCSF

ZINC01843047

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 5th, 2005 13 No

Popular Name: Secnidazole Secnidazole

Find On: PubMed — Wikipedia — Google

CAS Numbers: 3366-95-8 , [3366-95-8]

Download: MOL2 SDF SMILES Flexibase

Annotations

Vendors

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) -0.10 4.13 -10.59 1 6 0 84 185.183 3 ↓

Vendor Notes

Note Type Comments Provided By
mechanism . ZereneX Building Blocks
Purity 97% Fluorochem
biological_use Amoebicide IBScreen Bioactives
Therapy antiameobic, antitrichomonas SMDC Iconix
Target Antifection Selleck Chemicals
Indications antiinfective KeyOrganics Bioactives
biological_use Antimicrobial agent IBScreen Bioactives IBScreen Bioactives
mechanism Interacts with DNA to cause a loss of helical DNA structure and strand breakage resulting in inhibition of protein synthesis and cell death in susceptible organisms IBScreen Bioactives
PUBCHEM_SUBSTANCE_COMMENT NCC_SAMPLE_SUPPLIER : Sequoia Research Products Ltd.; NCC_SUPPLIER_STRUCTURE_ID : SRP010965s NIH Clinical Collection via PubChem
Target Others Selleck Chemicals
biological_use Protozoacide IBScreen Bioactives
PUBCHEM_SUBSTANCE_COMMENT SAMPLE_SUPPLIER: Sequoia Research Products Ltd.; SUPPLIER_STRUCTURE_ID: SRP010965s NIH Clinical Collection via PubChem
biological_use Trichomonacide IBScreen Bioactives

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50467-3-O Trichomonas Vaginalis (cluster #3 Of 3), Other Other 810 0.66 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50467 Z50467 Trichomonas Vaginalis 810 0.66 Functional ≤ 10μM

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