UCSF

ZINC64550081

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 21st, 2011 30 Yes

Popular Name: (1S)-7-benzyloxy-3-(3-phenylsulfanylpropyl)-1,2,4,5-tetrahydro-3-benzazepin-1-ol (1S)-7-benzyloxy-3-(3-phenylsulf…

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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) 5.11 13.22 -46.27 2 3 1 34 420.598 8 ↓
Hi High (pH 8-9.5) 5.11 11.24 -7.66 1 3 0 33 419.59 8 ↓

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 376 0.30 Binding ≤ 10μM
Z104297-2-O Glutamate NMDA Receptor; GRIN1/GRIN2B (cluster #2 Of 3), Other Other 41 0.34 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z104297 Z104297 Glutamate NMDA Receptor; GRIN1/GRIN2B 41 0.34 Binding ≤ 1μM
SGMR1_CAVPO Q60492 Sigma-1 Receptor, Guinea Pig 376 0.30 Binding ≤ 1μM
Z104297 Z104297 Glutamate NMDA Receptor; GRIN1/GRIN2B 41 0.34 Binding ≤ 10μM
SGMR1_CAVPO Q60492 Sigma-1 Receptor, Guinea Pig 376 0.30 Binding ≤ 10μM

Rings

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

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