UCSF

ZINC13678060

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 23rd, 2008 22 Yes

Popular Name: (3S)-1-[3-(6-methoxy-1-naphthyl)propyl]-3-methyl-piperidine (3S)-1-[3-(6-methoxy-1-naphthyl)…

Find On: PubMed — Wikipedia — Google

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) 5.01 11.94 -41.53 1 2 1 14 298.45 5 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
EBP-1-E 3-beta-hydroxysteroid-delta(8),delta(7)-isomerase (cluster #1 Of 1), Eukaryotic Eukaryotes 3 0.54 Binding ≤ 10μM
SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 3 0.54 Binding ≤ 10μM
Z100491-1-O Sigma 2 Receptor (cluster #1 Of 2), Other Other 59 0.46 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
EBP_CAVPO Q60490 3-beta-hydroxysteroid-delta(8),delta(7)-isomerase, Guinea Pig 3.41 0.54 Binding ≤ 1μM
Z100491 Z100491 Sigma 2 Receptor 59.3 0.46 Binding ≤ 1μM
SGMR1_CAVPO Q60492 Sigma-1 Receptor, Guinea Pig 3.32 0.54 Binding ≤ 1μM
EBP_CAVPO Q60490 3-beta-hydroxysteroid-delta(8),delta(7)-isomerase, Guinea Pig 3.41 0.54 Binding ≤ 10μM
Z100491 Z100491 Sigma 2 Receptor 59.3 0.46 Binding ≤ 10μM
SGMR1_CAVPO Q60492 Sigma-1 Receptor, Guinea Pig 3.32 0.54 Binding ≤ 10μM

Rings

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

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