UCSF

ZINC06579217

Substance Information

In ZINC since Heavy atoms Benign functionality
April 8th, 2006 27 Yes

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) 4.26 10.36 -36.4 2 3 1 34 370.488 5

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 209 0.35 Binding ≤ 10μM
VACHT-1-E Vesicular Acetylcholine Transporter (cluster #1 Of 1), Eukaryotic Eukaryotes 20 0.40 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SGMR1_RAT Q9R0C9 Sigma Opioid Receptor, Rat 209 0.35 Binding ≤ 1μM
VACHT_RAT Q62666 Vesicular Acetylcholine Transporter, Rat 19.6 0.40 Binding ≤ 1μM
SGMR1_RAT Q9R0C9 Sigma Opioid Receptor, Rat 209 0.35 Binding ≤ 10μM
VACHT_RAT Q62666 Vesicular Acetylcholine Transporter, Rat 19.6 0.40 Binding ≤ 10μM

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