UCSF

ZINC09238272

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
August 15th, 2007 11 Yes

Popular Name: 3-(1H-pyrazol-3-yl)pyridine 3-(1H-pyrazol-3-yl)pyridine

Find On: PubMed — Wikipedia — Google

CAS Numbers: 45887-08-9 , [45887-08-9]

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) 0.92 2.75 -7.89 1 3 0 42 145.165 1 ↓
Ref Reference (pH 7) 0.92 2.69 -6.65 1 3 0 42 145.165 1 ↓
Lo Low (pH 4.5-6) 0.92 3.01 -35.87 2 3 1 43 146.173 1 ↓

Vendor Notes

Note Type Comments Provided By
Melting_Point 57-60? Alfa-Aesar
Melting_Point 57-60° Alfa-Aesar
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
Purity 95% Fluorochem
Warnings IRRITANT Matrix Scientific
melting_point Oil KeyOrganics

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CP2E1-2-E Cytochrome P450 2E1 (cluster #2 Of 3), Eukaryotic Eukaryotes 5200 0.67 ADME/T ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CP2E1_HUMAN P05181 Cytochrome P450 2E1, Human 5200 0.67 ADME/T ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
CYP2E1 reactions
Xenobiotics

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

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