UCSF

ZINC66066094

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Substance Information

In ZINC since Heavy atoms Benign functionality
August 18th, 2011 28 Yes

Popular Name: (1S)-N-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-5-methoxy-N-methyl-tetralin-1-amine (1S)-N-[2-(4-cyclohexylpiperazin…

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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) 4.54 11.62 -90.15 2 4 2 21 387.612 6 ↓
Hi High (pH 8-9.5) 4.54 9.4 -37.88 1 4 1 20 386.604 6 ↓

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 4 0.42 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SGMR1_CAVPO Q60492 Sigma-1 Receptor, Guinea Pig 4.17 0.42 Binding ≤ 1μM
SGMR1_CAVPO Q60492 Sigma-1 Receptor, Guinea Pig 4.17 0.42 Binding ≤ 10μM

Rings

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

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