UCSF

ZINC49067394

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
September 23rd, 2010 32 Yes

Popular Name: (4-benzylpiperazin-1-yl)-[1-[(2R,3R)-3-hydroxytetralin-2-yl]-4-piperidyl]methanone (4-benzylpiperazin-1-yl)-[1-[(2R…

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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) 2.90 9.57 -47.3 2 5 1 48 434.604 4 ↓
Mid Mid (pH 6-8) 2.90 11.78 -106.96 3 5 2 49 435.612 4 ↓

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 118 0.30 Binding ≤ 10μM
VACHT-1-E Vesicular Acetylcholine Transporter (cluster #1 Of 1), Eukaryotic Eukaryotes 2 0.38 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SGMR1_CAVPO Q60492 Sigma-1 Receptor, Guinea Pig 118.12 0.30 Binding ≤ 1μM
VACHT_TORCA P81721 Vesicular Acetylcholine Transporter, Torca 2.08 0.38 Binding ≤ 1μM
SGMR1_CAVPO Q60492 Sigma-1 Receptor, Guinea Pig 118.12 0.30 Binding ≤ 10μM
VACHT_TORCA P81721 Vesicular Acetylcholine Transporter, Torca 2.08 0.38 Binding ≤ 10μM

Rings

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

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