UCSF

ZINC00538202

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
September 26th, 2005 27 Yes

Popular Name: Pirodavir Pirodavir

Find On: PubMed — Wikipedia — Google

CAS Numbers: 124436-59-5 , [124436-59-5]

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) 4.14 0.55 -13.43 0 6 0 64 369.465 8 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 6.82e-02 g/l DrugBank-experimental

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q4U254-1-V Human Rhinovirus A Protease (cluster #1 Of 3), Viral Viruses 440 0.33 Binding ≤ 10μM
Z50665-1-O Enterovirus (cluster #1 Of 1), Other Other 31 0.39 Functional ≤ 10μM
Z81247-1-O HeLa (Cervical Adenocarcinoma Cells) (cluster #1 Of 9), Other Other 20 0.40 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q4U254_9ENTO Q4U254 Human Rhinovirus A Protease, 9ento 440 0.33 Binding ≤ 1μM
Q4U254_9ENTO Q4U254 Human Rhinovirus A Protease, 9ento 440 0.33 Binding ≤ 10μM
Z50665 Z50665 Enterovirus 31 0.39 Functional ≤ 10μM
Z81247 Z81247 HeLa (Cervical Adenocarcinoma Cells) 20 0.40 Functional ≤ 10μM

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

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