UCSF

ZINC00024946

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
September 26th, 2005 19 Yes

Popular Name: Diaveridine Diaveridine

Find On: PubMed — Wikipedia — Google

CAS Numbers: 2507-23-5 , 5355-16-18 , 5355-16-8 , [2507-23-5] , [5355-16-8]

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) 1.01 4.48 -11.73 4 6 0 96 260.297 4 ↓
Mid Mid (pH 6-8) 1.01 4.97 -39.33 5 6 1 98 261.305 4 ↓

Vendor Notes

Note Type Comments Provided By
biological_use Analgesic IBScreen Bioactives
biological_use Anthelmintic IBScreen Bioactives
biological_use Antibacterial IBScreen Bioactives IBScreen Bioactives
biological_use Antibacterial; Antiprotozoal ZereneX Building Blocks
biological_use Antiinflammatory IBScreen Bioactives
biological_use Antiprotozoal IBScreen Bioactives
biological_use Antipyretic IBScreen Bioactives
PUBCHEM_PATENT_ID EP0966464A1; US5763450; US5866583 IBM Patent Data

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DRTS-1-E Bifunctional Dihydrofolate Reductase-thymidylate Synthase (cluster #1 Of 3), Eukaryotic Eukaryotes 2647 0.41 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DRTS_PLAFK P13922 Dihydrofolate Reductase, Plafk 11.5 0.59 Binding ≤ 1μM
DRTS_PLAFK P13922 Dihydrofolate Reductase, Plafk 11.5 0.59 Binding ≤ 10μM

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