UCSF

ZINC64539830

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 21st, 2011 25 Yes

Popular Name: N-benzyl-2-[(5S)-5,8-dihydroxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-N-methyl-acetamide N-benzyl-2-[(5S)-5,8-dihydroxy-1…

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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) 1.40 6.11 -40.94 3 5 1 65 341.431 4 ↓
Hi High (pH 8-9.5) 1.40 6.64 -41.76 2 5 0 68 340.423 4 ↓
Hi High (pH 8-9.5) 1.40 4.51 -12.4 2 5 0 64 340.423 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 172 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 172 0.38 Binding ≤ 1μM
SGMR1_CAVPO Q60492 Sigma-1 Receptor, Guinea Pig 172 0.38 Binding ≤ 10μM

Rings

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

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