UCSF

ZINC13473744

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 20th, 2008 23 No

Popular Name: Nitisinone Nitisinone

Find On: PubMed — Wikipedia — Google

CAS Numbers: 104206-65-7 , [104206-65-7]

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) 2.89 8.38 -46.77 0 6 -1 103 328.222 3 ↓
Hi High (pH 8-9.5) 3.47 8.5 -32.08 4 6 1 85 410.448 4 ↓
Lo Low (pH 4.5-6) 2.44 7.98 -11.06 1 6 0 100 329.23 4 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 8.11e-03 g/l DrugBank-approved
Purity 95% Fluorochem
Indications pesticide, herbicide KeyOrganics Bioactives
Patent Database Links WO2007100902 ChEBI

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HPPD-1-E 4-hydroxyphenylpyruvate Dioxygenase (cluster #1 Of 3), Eukaryotic Eukaryotes 40 0.45 Binding ≤ 10μM
HPPD-1-E 4-hydroxyphenylpyruvate Dioxygenase (cluster #1 Of 3), Eukaryotic Eukaryotes 40 0.45 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
HPPD_PIG Q02110 4-hydroxyphenylpyruvate Dioxygenase, Pig 40 0.45 Binding ≤ 1μM
HPPD_PIG Q02110 4-hydroxyphenylpyruvate Dioxygenase, Pig 40 0.45 Binding ≤ 10μM

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

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