UCSF

ZINC01531682

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 6th, 2004 13 Yes

Popular Name: 5-Butylpicolinic acid 5-Butylpicolinic acid

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CAS Numbers: 536-69-6 , [536-69-6]

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) 2.21 6.26 -51.67 0 3 -1 53 178.211 4 ↓
Lo Low (pH 4.5-6) 2.21 6.68 -32.73 1 3 0 54 179.219 4 ↓

Vendor Notes

Note Type Comments Provided By
biological_source Isol. from Fusarium lycopersici, Fusarium oxysporum, Fusarium vasinfectum and Gibberella fujikuroi ZereneX Building Blocks
Purity 95% Fluorochem
Mp [°C] 97 - 101 Acros Organics
MP 98 TCI
biological_use Antihypertensive IBScreen Bioactives IBScreen Bioactives
mechanism Dopamine b-hydroxylase inhibitor IBScreen Bioactives
H phrase H301: Toxic if swallowed Acros Organics
P phrase P301 + P310: IF SWALLOWED: Immediately call a POISON CENTER or doctor/physician Acros Organics
biological_use Plant growth inhibitor and insecticide IBScreen Bioactives
R phrase R25: Toxic if swallowed. Acros Organics
S phrase S24/25: Avoid contact with skin and eyes. Acros Organics
Hazard T: Toxic Acros Organics

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DOPO-1-E Dopamine Beta-hydroxylase (cluster #1 Of 2), Eukaryotic Eukaryotes 700 0.66 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DOPO_BOVIN P15101 Dopamine Beta-hydroxylase, Bovin 149 0.74 Binding ≤ 1μM
DOPO_RAT Q05754 Dopamine Beta-hydroxylase, Rat 700 0.66 Binding ≤ 1μM
DOPO_RAT Q05754 Dopamine Beta-hydroxylase, Rat 700 0.66 Binding ≤ 10μM
DOPO_BOVIN P15101 Dopamine Beta-hydroxylase, Bovin 149 0.74 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Catecholamine biosynthesis

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